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 1r0b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 2 N N 2.727 121.420 118.700 -0.012 0.000 2.305 2 N HA 0.230 4.972 4.740 0.002 0.000 0.232 2 N C -1.730 173.824 175.510 0.074 0.000 1.274 2 N CA -0.191 52.881 53.050 0.036 0.000 0.870 2 N CB 0.271 38.785 38.487 0.044 0.000 1.105 2 N HN 0.214 nan 8.380 nan 0.000 0.436 3 P HA -0.104 nan 4.420 nan 0.000 0.223 3 P C 0.375 177.717 177.300 0.069 0.000 1.144 3 P CA 1.144 64.279 63.100 0.058 0.000 0.783 3 P CB 0.155 31.881 31.700 0.043 0.000 0.771 4 L N -4.396 116.880 121.223 0.089 0.000 2.766 4 L HA 0.205 4.546 4.340 0.002 0.000 0.242 4 L C 0.610 177.542 176.870 0.105 0.000 1.136 4 L CA -0.711 54.178 54.840 0.082 0.000 0.933 4 L CB -0.194 41.910 42.059 0.076 0.000 1.241 4 L HN -0.060 nan 8.230 nan 0.000 0.522 5 Y N 2.278 122.579 120.300 0.002 0.000 2.702 5 Y HA -0.130 4.421 4.550 0.002 0.000 0.336 5 Y C 1.319 177.204 175.900 -0.024 0.000 1.235 5 Y CA 0.113 58.211 58.100 -0.004 0.000 1.492 5 Y CB 0.444 38.903 38.460 -0.001 0.000 1.308 5 Y HN 0.172 nan 8.280 nan 0.000 0.589 6 Q N 0.748 120.163 119.800 -0.641 0.000 2.243 6 Q HA -0.298 4.043 4.340 0.002 0.000 0.208 6 Q C -0.386 175.404 176.000 -0.349 0.000 0.722 6 Q CA 1.472 56.931 55.803 -0.573 0.000 1.420 6 Q CB -0.952 27.381 28.738 -0.674 0.000 1.787 6 Q HN 0.614 nan 8.270 nan 0.000 0.653 7 K N 1.165 121.438 120.400 -0.211 0.000 2.154 7 K HA 0.250 4.571 4.320 0.002 0.000 0.264 7 K C 0.203 176.708 176.600 -0.158 0.000 1.008 7 K CA -0.320 55.862 56.287 -0.174 0.000 0.937 7 K CB 0.472 32.946 32.500 -0.042 0.000 1.002 7 K HN 0.113 nan 8.250 nan 0.000 0.469 8 H N 2.223 121.287 119.070 -0.009 0.000 2.580 8 H HA 0.184 4.742 4.556 0.003 0.000 0.322 8 H C 0.073 175.413 175.328 0.019 0.000 1.082 8 H CA -0.268 55.780 56.048 0.000 0.000 1.383 8 H CB 0.727 30.482 29.762 -0.010 0.000 1.450 8 H HN 0.186 nan 8.280 nan 0.000 0.505 9 I N 5.826 126.494 120.570 0.164 0.000 2.361 9 I HA -0.002 4.169 4.170 0.002 0.000 0.282 9 I C 0.956 177.134 176.117 0.101 0.000 1.075 9 I CA -0.125 61.249 61.300 0.123 0.000 1.205 9 I CB 0.185 38.264 38.000 0.131 0.000 1.406 9 I HN 0.497 nan 8.210 nan 0.000 0.481 10 I N 2.047 122.663 120.570 0.078 0.000 3.194 10 I HA 0.132 4.303 4.170 0.002 0.000 0.271 10 I C 1.065 177.211 176.117 0.048 0.000 1.150 10 I CA 0.745 62.069 61.300 0.039 0.000 1.440 10 I CB -0.075 37.925 38.000 0.000 0.000 1.276 10 I HN 0.428 nan 8.210 nan 0.000 0.457 11 S N 0.398 116.130 115.700 0.053 0.000 2.548 11 S HA 0.499 4.970 4.470 0.002 0.000 0.286 11 S C 0.769 175.413 174.600 0.074 0.000 1.098 11 S CA -0.581 57.655 58.200 0.061 0.000 0.930 11 S CB 1.531 64.752 63.200 0.036 0.000 1.070 11 S HN 0.032 nan 8.310 nan 0.000 0.480 12 I N 3.548 124.171 120.570 0.088 0.000 2.439 12 I HA -0.079 4.092 4.170 0.002 0.000 0.251 12 I C 2.241 178.399 176.117 0.070 0.000 1.139 12 I CA 1.163 62.518 61.300 0.091 0.000 1.438 12 I CB -1.411 36.653 38.000 0.106 0.000 1.085 12 I HN 0.814 nan 8.210 nan 0.000 0.427 13 N N 0.793 119.529 118.700 0.060 0.000 2.348 13 N HA -0.185 4.556 4.740 0.002 0.000 0.185 13 N C 0.867 176.394 175.510 0.028 0.000 1.019 13 N CA 0.884 53.959 53.050 0.041 0.000 0.880 13 N CB 0.207 38.713 38.487 0.032 0.000 0.965 13 N HN 0.312 nan 8.380 nan 0.000 0.437 14 D N 0.068 120.488 120.400 0.033 0.000 2.339 14 D HA 0.084 4.725 4.640 0.002 0.000 0.217 14 D C 0.087 176.407 176.300 0.032 0.000 1.050 14 D CA 0.273 54.289 54.000 0.027 0.000 0.856 14 D CB 0.679 41.496 40.800 0.029 0.000 0.922 14 D HN 0.309 nan 8.370 nan 0.000 0.518 15 L N 1.047 122.294 121.223 0.041 0.000 2.322 15 L HA 0.255 4.596 4.340 0.002 0.000 0.279 15 L C 0.831 177.714 176.870 0.022 0.000 1.036 15 L CA -0.642 54.223 54.840 0.041 0.000 0.807 15 L CB 1.801 43.898 42.059 0.062 0.000 1.226 15 L HN -0.137 nan 8.230 nan 0.000 0.433 16 S N 1.587 117.293 115.700 0.010 0.000 2.672 16 S HA 0.299 4.770 4.470 0.002 0.000 0.276 16 S C 0.872 175.447 174.600 -0.042 0.000 1.207 16 S CA -0.653 57.534 58.200 -0.021 0.000 1.002 16 S CB 1.788 64.976 63.200 -0.020 0.000 0.998 16 S HN 0.715 nan 8.310 nan 0.000 0.542 17 R N 0.915 121.344 120.500 -0.118 0.000 2.096 17 R HA -0.168 4.173 4.340 0.002 0.000 0.240 17 R C 1.127 177.377 176.300 -0.084 0.000 1.139 17 R CA 2.560 58.528 56.100 -0.220 0.000 0.952 17 R CB -1.116 28.959 30.300 -0.374 0.000 0.854 17 R HN 0.807 nan 8.270 nan 0.000 0.436 18 D N 0.281 120.652 120.400 -0.049 0.000 2.149 18 D HA -0.160 4.481 4.640 0.002 0.000 0.198 18 D C 1.315 177.634 176.300 0.031 0.000 0.990 18 D CA 1.601 55.599 54.000 -0.002 0.000 0.839 18 D CB -0.211 40.587 40.800 -0.003 0.000 0.948 18 D HN 0.358 nan 8.370 nan 0.000 0.460 19 D N -0.178 120.241 120.400 0.033 0.000 2.097 19 D HA -0.054 4.587 4.640 0.002 0.000 0.197 19 D C 2.323 178.673 176.300 0.084 0.000 0.984 19 D CA 0.467 54.500 54.000 0.056 0.000 0.826 19 D CB -0.172 40.660 40.800 0.052 0.000 0.973 19 D HN 0.231 nan 8.370 nan 0.000 0.460 20 L N 0.831 122.114 121.223 0.100 0.000 2.046 20 L HA -0.163 4.178 4.340 0.002 0.000 0.208 20 L C 2.078 179.059 176.870 0.184 0.000 1.077 20 L CA 1.068 56.004 54.840 0.159 0.000 0.747 20 L CB -0.466 41.729 42.059 0.225 0.000 0.896 20 L HN 0.028 nan 8.230 nan 0.000 0.432 21 N N -0.320 118.486 118.700 0.176 0.000 2.244 21 N HA -0.189 4.552 4.740 0.002 0.000 0.183 21 N C 1.769 177.357 175.510 0.129 0.000 1.016 21 N CA 0.476 53.632 53.050 0.176 0.000 0.866 21 N CB 0.017 38.595 38.487 0.151 0.000 0.980 21 N HN 0.132 nan 8.380 nan 0.000 0.430 22 L N 0.987 122.272 121.223 0.103 0.000 2.046 22 L HA -0.108 4.233 4.340 0.002 0.000 0.208 22 L C 1.935 178.860 176.870 0.092 0.000 1.077 22 L CA 1.372 56.263 54.840 0.085 0.000 0.747 22 L CB -0.443 41.658 42.059 0.070 0.000 0.896 22 L HN -0.052 nan 8.230 nan 0.000 0.432 23 V N -0.468 119.508 119.914 0.103 0.000 2.307 23 V HA -0.303 3.818 4.120 0.002 0.000 0.245 23 V C 2.563 178.728 176.094 0.119 0.000 1.045 23 V CA 1.950 64.309 62.300 0.098 0.000 1.024 23 V CB -0.655 31.228 31.823 0.099 0.000 0.651 23 V HN 0.410 nan 8.190 nan 0.000 0.449 24 L N 0.395 121.716 121.223 0.164 0.000 1.990 24 L HA -0.235 4.106 4.340 0.002 0.000 0.213 24 L C 2.828 179.811 176.870 0.189 0.000 1.072 24 L CA 1.892 56.870 54.840 0.229 0.000 0.755 24 L CB -1.009 41.187 42.059 0.228 0.000 0.889 24 L HN 0.375 nan 8.230 nan 0.000 0.432 25 A N -0.501 122.399 122.820 0.134 0.000 1.917 25 A HA -0.244 4.078 4.320 0.002 0.000 0.219 25 A C 2.357 179.994 177.584 0.088 0.000 1.182 25 A CA 2.608 54.705 52.037 0.099 0.000 0.633 25 A CB -0.985 18.061 19.000 0.077 0.000 0.819 25 A HN 0.456 nan 8.150 nan 0.000 0.448 26 T N -0.020 114.583 114.554 0.082 0.000 2.770 26 T HA 0.073 4.424 4.350 0.002 0.000 0.263 26 T C 2.298 177.035 174.700 0.061 0.000 1.039 26 T CA 1.490 63.627 62.100 0.061 0.000 1.142 26 T CB -0.550 68.350 68.868 0.053 0.000 0.868 26 T HN 0.632 nan 8.240 nan 0.000 0.435 27 A N 1.813 124.677 122.820 0.074 0.000 1.903 27 A HA -0.066 4.255 4.320 0.002 0.000 0.219 27 A C 2.634 180.263 177.584 0.074 0.000 1.191 27 A CA 2.300 54.367 52.037 0.051 0.000 0.638 27 A CB -1.319 17.677 19.000 -0.007 0.000 0.823 27 A HN 0.530 nan 8.150 nan 0.000 0.451 28 A N -0.441 122.475 122.820 0.160 0.000 1.851 28 A HA -0.204 4.117 4.320 0.002 0.000 0.216 28 A C 2.070 179.669 177.584 0.027 0.000 1.195 28 A CA 2.006 54.116 52.037 0.121 0.000 0.622 28 A CB -0.589 18.481 19.000 0.116 0.000 0.831 28 A HN 0.581 nan 8.150 nan 0.000 0.444 29 K N -0.684 119.734 120.400 0.031 0.000 1.974 29 K HA -0.183 4.138 4.320 0.002 0.000 0.229 29 K C 1.797 178.392 176.600 -0.009 0.000 1.038 29 K CA 1.673 57.967 56.287 0.010 0.000 1.034 29 K CB -0.841 31.671 32.500 0.019 0.000 0.742 29 K HN 0.392 nan 8.250 nan 0.000 0.446 30 L N 0.906 122.129 121.223 0.000 0.000 2.272 30 L HA -0.363 3.978 4.340 0.002 0.000 0.233 30 L C 2.318 179.169 176.870 -0.032 0.000 1.125 30 L CA 1.896 56.734 54.840 -0.003 0.000 0.851 30 L CB -0.622 41.449 42.059 0.019 0.000 0.933 30 L HN 0.334 nan 8.230 nan 0.000 0.452 31 K N -0.533 119.808 120.400 -0.097 0.000 2.643 31 K HA -0.018 4.303 4.320 0.002 0.000 0.193 31 K C 1.230 177.779 176.600 -0.085 0.000 1.027 31 K CA 0.592 56.788 56.287 -0.153 0.000 1.033 31 K CB 0.137 32.415 32.500 -0.371 0.000 0.827 31 K HN 0.423 nan 8.250 nan 0.000 0.500 32 A N 0.497 123.289 122.820 -0.046 0.000 2.121 32 A HA 0.130 4.451 4.320 0.002 0.000 0.215 32 A C 0.545 178.120 177.584 -0.014 0.000 1.861 32 A CA -0.084 51.936 52.037 -0.027 0.000 0.850 32 A CB 0.040 19.030 19.000 -0.018 0.000 1.346 32 A HN 0.256 nan 8.150 nan 0.000 0.597 33 N N 1.431 120.126 118.700 -0.008 0.000 2.955 33 N HA 0.356 5.097 4.740 0.002 0.000 0.242 33 N C -2.863 172.648 175.510 0.002 0.000 1.123 33 N CA -1.627 51.422 53.050 -0.002 0.000 0.949 33 N CB 0.336 38.824 38.487 0.001 0.000 1.214 33 N HN 0.080 nan 8.380 nan 0.000 0.504 34 P HA -0.068 nan 4.420 nan 0.000 0.272 34 P C -0.605 176.703 177.300 0.013 0.000 1.225 34 P CA 0.553 63.660 63.100 0.011 0.000 0.800 34 P CB 0.474 32.183 31.700 0.015 0.000 0.894 35 Q N 0.444 120.255 119.800 0.017 0.000 3.449 35 Q HA 0.144 4.485 4.340 0.002 0.000 0.272 35 Q C -2.071 173.938 176.000 0.014 0.000 0.787 35 Q CA -1.102 54.709 55.803 0.014 0.000 0.904 35 Q CB 0.805 29.550 28.738 0.012 0.000 1.536 35 Q HN 0.301 nan 8.270 nan 0.000 0.387 36 P HA -0.202 nan 4.420 nan 0.000 0.221 36 P C 0.326 177.629 177.300 0.005 0.000 1.141 36 P CA 1.411 64.520 63.100 0.015 0.000 0.794 36 P CB 0.324 32.032 31.700 0.014 0.000 0.764 37 E N -2.033 118.164 120.200 -0.005 0.000 2.789 37 E HA 0.120 4.471 4.350 0.002 0.000 0.208 37 E C 1.077 177.662 176.600 -0.025 0.000 0.988 37 E CA -0.390 55.995 56.400 -0.025 0.000 1.092 37 E CB -0.181 29.501 29.700 -0.030 0.000 1.066 37 E HN 0.166 nan 8.360 nan 0.000 0.465 38 L N 0.240 121.458 121.223 -0.008 0.000 1.973 38 L HA -0.014 4.328 4.340 0.002 0.000 0.208 38 L C 1.046 177.916 176.870 0.000 0.000 1.073 38 L CA 1.800 56.641 54.840 0.002 0.000 0.746 38 L CB -0.142 41.925 42.059 0.013 0.000 0.891 38 L HN 0.122 nan 8.230 nan 0.000 0.433 39 L N 0.847 122.070 121.223 0.001 0.000 2.719 39 L HA 0.120 4.462 4.340 0.002 0.000 0.236 39 L C 1.527 178.378 176.870 -0.031 0.000 1.285 39 L CA -0.066 54.778 54.840 0.007 0.000 1.222 39 L CB -0.329 41.743 42.059 0.021 0.000 1.493 39 L HN 0.334 nan 8.230 nan 0.000 0.415 40 K N 0.167 120.510 120.400 -0.095 0.000 2.002 40 K HA -0.147 4.174 4.320 0.002 0.000 0.209 40 K C 1.372 177.797 176.600 -0.290 0.000 1.048 40 K CA 1.286 57.430 56.287 -0.238 0.000 0.930 40 K CB 0.186 32.444 32.500 -0.402 0.000 0.714 40 K HN 0.515 nan 8.250 nan 0.000 0.438 41 H N 0.387 119.480 119.070 0.039 0.000 2.517 41 H HA 0.151 4.708 4.556 0.002 0.000 0.282 41 H C -0.286 175.067 175.328 0.041 0.000 1.023 41 H CA 0.108 56.179 56.048 0.038 0.000 1.169 41 H CB 0.328 30.113 29.762 0.037 0.000 1.454 41 H HN -0.006 nan 8.280 nan 0.000 0.556 42 K N 1.519 121.980 120.400 0.102 0.000 2.174 42 K HA 0.321 4.642 4.320 0.002 0.000 0.275 42 K C -0.042 176.598 176.600 0.066 0.000 1.015 42 K CA -0.600 55.738 56.287 0.085 0.000 0.933 42 K CB 2.399 34.938 32.500 0.065 0.000 1.025 42 K HN -0.149 nan 8.250 nan 0.000 0.463 43 V N 4.827 124.781 119.914 0.067 0.000 2.376 43 V HA 0.416 4.537 4.120 0.002 0.000 0.287 43 V C 0.159 176.285 176.094 0.054 0.000 1.015 43 V CA -0.785 61.547 62.300 0.055 0.000 0.834 43 V CB 0.995 32.857 31.823 0.066 0.000 1.001 43 V HN 0.559 nan 8.190 nan 0.000 0.428 44 I N 3.120 123.711 120.570 0.035 0.000 2.607 44 I HA 0.795 4.966 4.170 0.002 0.000 0.305 44 I C 0.477 176.612 176.117 0.030 0.000 0.995 44 I CA -0.774 60.552 61.300 0.043 0.000 1.148 44 I CB 1.902 39.935 38.000 0.055 0.000 1.323 44 I HN 0.627 nan 8.210 nan 0.000 0.461 45 A N 2.937 125.775 122.820 0.030 0.000 2.276 45 A HA 0.495 4.816 4.320 0.002 0.000 0.316 45 A C -0.127 177.426 177.584 -0.053 0.000 1.229 45 A CA -0.342 51.695 52.037 0.000 0.000 0.851 45 A CB 1.016 20.037 19.000 0.035 0.000 1.165 45 A HN 0.619 nan 8.150 nan 0.000 0.513 46 S N 2.130 117.773 115.700 -0.095 0.000 2.457 46 S HA 0.300 4.772 4.470 0.002 0.000 0.216 46 S C -0.550 173.921 174.600 -0.214 0.000 1.392 46 S CA -0.460 57.700 58.200 -0.067 0.000 1.102 46 S CB -0.842 62.329 63.200 -0.049 0.000 1.114 46 S HN 0.705 nan 8.310 nan 0.000 0.484 47 C N 5.407 124.491 119.300 -0.360 0.000 2.252 47 C HA 0.425 4.886 4.460 0.002 0.000 0.342 47 C C -0.225 174.414 174.990 -0.586 0.000 1.110 47 C CA -0.701 57.779 59.018 -0.897 0.000 1.581 47 C CB -2.222 25.253 27.740 -0.441 0.000 2.087 47 C HN 0.728 nan 8.230 nan 0.000 0.500 48 F N 3.015 122.509 119.950 -0.761 0.000 2.293 48 F HA 0.364 4.892 4.527 0.002 0.000 0.370 48 F C 0.627 176.325 175.800 -0.170 0.000 1.090 48 F CA -1.025 56.800 58.000 -0.292 0.000 1.133 48 F CB 0.260 39.143 39.000 -0.196 0.000 1.360 48 F HN 0.526 nan 8.300 nan 0.000 0.489 49 F N 0.394 120.376 119.950 0.053 0.000 2.811 49 F HA 0.111 4.639 4.527 0.002 0.000 0.301 49 F C 1.066 176.833 175.800 -0.055 0.000 1.151 49 F CA 0.134 58.138 58.000 0.008 0.000 1.412 49 F CB -0.109 38.721 39.000 -0.283 0.000 1.113 49 F HN 0.349 nan 8.300 nan 0.000 0.579 50 E N -0.043 120.247 120.200 0.150 0.000 2.378 50 E HA 0.700 5.051 4.350 0.002 0.000 0.265 50 E C -0.939 175.752 176.600 0.151 0.000 0.932 50 E CA -1.191 55.272 56.400 0.105 0.000 0.795 50 E CB 1.821 31.558 29.700 0.063 0.000 1.296 50 E HN -0.061 nan 8.360 nan 0.000 0.438 51 A N 1.345 124.231 122.820 0.111 0.000 2.409 51 A HA 0.478 4.799 4.320 0.002 0.000 0.262 51 A C -0.325 177.342 177.584 0.138 0.000 1.113 51 A CA 0.145 52.244 52.037 0.105 0.000 0.790 51 A CB 0.652 19.690 19.000 0.064 0.000 1.046 51 A HN 0.331 nan 8.150 nan 0.000 0.496 52 S N 0.722 116.495 115.700 0.122 0.000 2.556 52 S HA 0.691 5.163 4.470 0.002 0.000 0.271 52 S C 0.197 174.801 174.600 0.008 0.000 1.135 52 S CA 0.316 58.586 58.200 0.117 0.000 0.858 52 S CB 2.013 65.374 63.200 0.268 0.000 1.114 52 S HN 0.853 nan 8.310 nan 0.000 0.468 53 T N 1.680 116.251 114.554 0.027 0.000 3.408 53 T HA 0.313 4.664 4.350 0.002 0.000 0.273 53 T C 1.539 176.249 174.700 0.017 0.000 0.983 53 T CA 0.208 62.311 62.100 0.004 0.000 1.087 53 T CB -0.127 68.759 68.868 0.030 0.000 1.170 53 T HN 0.520 nan 8.240 nan 0.000 0.456 54 R N 0.566 121.106 120.500 0.067 0.000 2.054 54 R HA 0.082 4.423 4.340 0.002 0.000 0.223 54 R C 2.489 178.857 176.300 0.114 0.000 1.176 54 R CA 2.043 58.194 56.100 0.085 0.000 0.934 54 R CB -0.808 29.557 30.300 0.109 0.000 0.828 54 R HN 0.211 nan 8.270 nan 0.000 0.441 55 T N 0.747 115.421 114.554 0.201 0.000 2.684 55 T HA -0.289 4.062 4.350 0.002 0.000 0.267 55 T C 1.775 176.644 174.700 0.283 0.000 1.032 55 T CA 1.978 64.275 62.100 0.328 0.000 1.155 55 T CB -0.240 68.891 68.868 0.438 0.000 0.857 55 T HN 0.263 nan 8.240 nan 0.000 0.457 56 R N 0.115 120.579 120.500 -0.059 0.000 2.066 56 R HA 0.124 4.465 4.340 0.002 0.000 0.224 56 R C 2.525 178.713 176.300 -0.186 0.000 1.122 56 R CA 0.716 56.501 56.100 -0.524 0.000 0.974 56 R CB -0.263 29.234 30.300 -1.338 0.000 0.871 56 R HN 0.344 nan 8.270 nan 0.000 0.435 57 L N 0.799 121.951 121.223 -0.119 0.000 2.012 57 L HA -0.191 4.150 4.340 0.002 0.000 0.210 57 L C 2.706 179.583 176.870 0.012 0.000 1.073 57 L CA 1.864 56.674 54.840 -0.050 0.000 0.748 57 L CB -0.712 41.323 42.059 -0.040 0.000 0.891 57 L HN 0.377 nan 8.230 nan 0.000 0.431 58 S N -0.396 115.326 115.700 0.037 0.000 2.368 58 S HA -0.225 4.246 4.470 0.002 0.000 0.225 58 S C 1.994 176.623 174.600 0.048 0.000 1.030 58 S CA 0.942 59.154 58.200 0.019 0.000 0.999 58 S CB -0.984 62.220 63.200 0.007 0.000 0.844 58 S HN 0.303 nan 8.310 nan 0.000 0.459 59 F N 2.256 122.204 119.950 -0.002 0.000 2.102 59 F HA -0.054 4.475 4.527 0.003 0.000 0.298 59 F C 2.772 178.562 175.800 -0.017 0.000 1.105 59 F CA 1.973 59.984 58.000 0.019 0.000 1.239 59 F CB -0.201 38.855 39.000 0.093 0.000 0.991 59 F HN 0.237 nan 8.300 nan 0.000 0.474 60 E N -0.925 119.400 120.200 0.207 0.000 2.110 60 E HA -0.190 4.161 4.350 0.002 0.000 0.193 60 E C 2.081 178.722 176.600 0.069 0.000 0.988 60 E CA 1.705 58.153 56.400 0.081 0.000 0.804 60 E CB -0.197 29.517 29.700 0.023 0.000 0.745 60 E HN 0.349 nan 8.360 nan 0.000 0.458 61 T N 0.305 114.909 114.554 0.084 0.000 2.746 61 T HA -0.128 4.223 4.350 0.002 0.000 0.267 61 T C 2.096 176.823 174.700 0.046 0.000 1.039 61 T CA 1.284 63.439 62.100 0.092 0.000 1.142 61 T CB -0.167 68.716 68.868 0.025 0.000 0.866 61 T HN 0.049 nan 8.240 nan 0.000 0.444 62 S N 1.300 116.984 115.700 -0.028 0.000 2.359 62 S HA -0.093 4.378 4.470 0.002 0.000 0.224 62 S C 2.092 176.665 174.600 -0.046 0.000 1.035 62 S CA 1.353 59.506 58.200 -0.077 0.000 1.018 62 S CB -0.426 62.650 63.200 -0.207 0.000 0.876 62 S HN 0.410 nan 8.310 nan 0.000 0.448 63 M N 0.425 119.995 119.600 -0.050 0.000 2.195 63 M HA -0.153 4.328 4.480 0.002 0.000 0.260 63 M C 1.894 178.127 176.300 -0.111 0.000 1.066 63 M CA 1.306 56.557 55.300 -0.081 0.000 1.089 63 M CB -0.407 32.129 32.600 -0.107 0.000 1.377 63 M HN 0.311 nan 8.290 nan 0.000 0.411 64 H N -0.604 118.472 119.070 0.011 0.000 2.470 64 H HA 0.114 4.672 4.556 0.002 0.000 0.289 64 H C 1.916 177.242 175.328 -0.002 0.000 1.033 64 H CA 0.909 56.959 56.048 0.003 0.000 1.331 64 H CB 0.055 29.816 29.762 -0.001 0.000 1.414 64 H HN 0.215 nan 8.280 nan 0.000 0.545 65 R N 0.683 121.245 120.500 0.104 0.000 2.280 65 R HA 0.054 4.395 4.340 0.002 0.000 0.207 65 R C 1.158 177.484 176.300 0.044 0.000 1.043 65 R CA 0.278 56.416 56.100 0.063 0.000 1.006 65 R CB -0.097 30.230 30.300 0.045 0.000 0.885 65 R HN 0.314 nan 8.270 nan 0.000 0.467 66 L N -0.473 120.770 121.223 0.033 0.000 3.066 66 L HA 0.291 4.632 4.340 0.002 0.000 0.265 66 L C 0.689 177.566 176.870 0.011 0.000 1.232 66 L CA -0.067 54.783 54.840 0.017 0.000 1.031 66 L CB 0.529 42.592 42.059 0.007 0.000 1.379 66 L HN 0.203 nan 8.230 nan 0.000 0.563 67 G N 0.870 109.689 108.800 0.031 0.000 2.203 67 G HA2 -0.290 3.671 3.960 0.002 0.000 0.263 67 G HA3 -0.290 3.671 3.960 0.002 0.000 0.263 67 G C 0.377 175.286 174.900 0.014 0.000 1.012 67 G CA 0.409 45.525 45.100 0.026 0.000 0.749 67 G HN 0.544 nan 8.290 nan 0.000 0.512 68 A N -0.652 122.169 122.820 0.002 0.000 2.264 68 A HA 0.884 5.205 4.320 0.002 0.000 0.304 68 A C 0.649 178.206 177.584 -0.045 0.000 1.100 68 A CA 0.504 52.527 52.037 -0.023 0.000 0.839 68 A CB 1.013 19.990 19.000 -0.038 0.000 1.121 68 A HN 0.940 nan 8.150 nan 0.000 0.496 69 S N -0.960 114.728 115.700 -0.020 0.000 2.608 69 S HA 0.630 5.101 4.470 0.002 0.000 0.291 69 S C -0.517 174.047 174.600 -0.059 0.000 1.146 69 S CA -0.517 57.683 58.200 -0.000 0.000 1.043 69 S CB 1.494 64.723 63.200 0.047 0.000 1.037 69 S HN 0.615 nan 8.310 nan 0.000 0.520 70 V N 2.246 122.129 119.914 -0.053 0.000 2.735 70 V HA 0.817 4.938 4.120 0.002 0.000 0.310 70 V C -0.217 175.875 176.094 -0.002 0.000 1.061 70 V CA -0.696 61.572 62.300 -0.054 0.000 0.913 70 V CB 1.556 33.314 31.823 -0.110 0.000 1.005 70 V HN 0.822 nan 8.190 nan 0.000 0.428 71 V N 0.530 120.441 119.914 -0.005 0.000 3.182 71 V HA 1.151 5.272 4.120 0.002 0.000 0.308 71 V C 0.052 176.137 176.094 -0.016 0.000 1.240 71 V CA 0.231 62.534 62.300 0.006 0.000 1.063 71 V CB 1.466 33.302 31.823 0.022 0.000 1.076 71 V HN 1.850 nan 8.190 nan 0.000 0.446 72 G N 0.695 109.502 108.800 0.012 0.000 2.217 72 G HA2 0.413 4.374 3.960 0.002 0.000 0.173 72 G HA3 0.413 4.374 3.960 0.002 0.000 0.173 72 G C -1.128 173.820 174.900 0.081 0.000 1.324 72 G CA 0.279 45.352 45.100 -0.044 0.000 1.225 72 G HN 2.419 nan 8.290 nan 0.000 0.494 73 F N -1.695 118.210 119.950 -0.075 0.000 2.719 73 F HA 0.728 5.256 4.527 0.002 0.000 0.309 73 F C 0.670 176.409 175.800 -0.101 0.000 1.138 73 F CA 0.045 57.982 58.000 -0.105 0.000 0.943 73 F CB 1.240 40.148 39.000 -0.154 0.000 1.304 73 F HN 0.984 nan 8.300 nan 0.000 0.445 74 S N -1.459 114.304 115.700 0.105 0.000 2.505 74 S HA 0.246 4.717 4.470 0.002 0.000 0.216 74 S C -0.417 174.246 174.600 0.104 0.000 1.018 74 S CA 0.598 58.818 58.200 0.032 0.000 0.911 74 S CB 0.034 63.207 63.200 -0.046 0.000 0.818 74 S HN 0.766 nan 8.310 nan 0.000 0.497 75 D N 1.544 122.022 120.400 0.130 0.000 2.542 75 D HA 0.399 5.040 4.640 0.002 0.000 0.252 75 D C 0.877 177.187 176.300 0.015 0.000 1.222 75 D CA -0.099 53.944 54.000 0.072 0.000 0.895 75 D CB 1.968 42.785 40.800 0.028 0.000 1.207 75 D HN 0.035 nan 8.370 nan 0.000 0.558 76 S N 2.513 118.207 115.700 -0.009 0.000 2.528 76 S HA -0.170 4.301 4.470 0.002 0.000 0.244 76 S C 1.881 176.397 174.600 -0.140 0.000 0.982 76 S CA 0.758 58.867 58.200 -0.152 0.000 0.953 76 S CB -0.239 63.004 63.200 0.071 0.000 0.754 76 S HN 0.492 nan 8.310 nan 0.000 0.529 77 A N 2.771 125.545 122.820 -0.076 0.000 1.968 77 A HA 0.018 4.340 4.320 0.002 0.000 0.217 77 A C 1.965 179.499 177.584 -0.084 0.000 1.169 77 A CA 1.130 53.130 52.037 -0.062 0.000 0.638 77 A CB -0.484 18.498 19.000 -0.031 0.000 0.812 77 A HN 0.611 nan 8.150 nan 0.000 0.446 78 N N 0.491 119.130 118.700 -0.103 0.000 2.383 78 N HA 0.003 4.744 4.740 0.002 0.000 0.192 78 N C 0.421 175.846 175.510 -0.142 0.000 1.141 78 N CA 0.898 53.891 53.050 -0.096 0.000 0.851 78 N CB 0.047 38.496 38.487 -0.063 0.000 0.976 78 N HN 0.683 nan 8.380 nan 0.000 0.465 79 T N -3.248 111.171 114.554 -0.225 0.000 2.912 79 T HA 0.302 4.653 4.350 0.002 0.000 0.280 79 T C 1.329 175.935 174.700 -0.156 0.000 0.989 79 T CA -0.566 61.369 62.100 -0.274 0.000 0.995 79 T CB 1.611 70.156 68.868 -0.538 0.000 1.077 79 T HN -0.199 nan 8.240 nan 0.000 0.531 80 S N 0.115 115.744 115.700 -0.119 0.000 2.481 80 S HA -0.026 4.445 4.470 0.002 0.000 0.231 80 S C 1.765 176.330 174.600 -0.059 0.000 0.996 80 S CA 0.356 58.516 58.200 -0.067 0.000 0.942 80 S CB -0.674 62.501 63.200 -0.041 0.000 0.768 80 S HN 0.635 nan 8.310 nan 0.000 0.520 81 L N 2.196 123.374 121.223 -0.075 0.000 1.989 81 L HA -0.048 4.293 4.340 0.002 0.000 0.211 81 L C 2.110 178.964 176.870 -0.026 0.000 1.071 81 L CA 2.244 57.067 54.840 -0.030 0.000 0.749 81 L CB -1.251 40.813 42.059 0.010 0.000 0.890 81 L HN 0.267 nan 8.230 nan 0.000 0.431 82 G N -0.999 107.772 108.800 -0.049 0.000 2.496 82 G HA2 -0.157 3.804 3.960 0.002 0.000 0.214 82 G HA3 -0.157 3.804 3.960 0.002 0.000 0.214 82 G C 1.433 176.314 174.900 -0.032 0.000 1.234 82 G CA 0.383 45.462 45.100 -0.034 0.000 0.807 82 G HN 0.259 nan 8.290 nan 0.000 0.543 83 K N 0.718 121.093 120.400 -0.041 0.000 2.280 83 K HA 0.003 4.324 4.320 0.002 0.000 0.202 83 K C 1.796 178.380 176.600 -0.026 0.000 1.047 83 K CA 0.868 57.136 56.287 -0.032 0.000 0.942 83 K CB 0.000 32.479 32.500 -0.036 0.000 0.739 83 K HN 0.352 nan 8.250 nan 0.000 0.457 84 K N -1.069 119.314 120.400 -0.028 0.000 2.438 84 K HA 0.133 4.454 4.320 0.002 0.000 0.206 84 K C 0.294 176.882 176.600 -0.020 0.000 1.081 84 K CA 0.386 56.660 56.287 -0.022 0.000 1.053 84 K CB 1.219 33.706 32.500 -0.022 0.000 0.908 84 K HN 0.154 nan 8.250 nan 0.000 0.556 85 G N 3.131 111.919 108.800 -0.020 0.000 2.289 85 G HA2 -0.285 3.676 3.960 0.002 0.000 0.280 85 G HA3 -0.285 3.676 3.960 0.002 0.000 0.280 85 G C -0.482 174.405 174.900 -0.021 0.000 1.089 85 G CA 0.244 45.333 45.100 -0.018 0.000 0.939 85 G HN 0.401 nan 8.290 nan 0.000 0.499 86 E N 0.549 120.736 120.200 -0.023 0.000 2.266 86 E HA 0.580 4.931 4.350 0.002 0.000 0.277 86 E C 1.320 177.900 176.600 -0.033 0.000 1.018 86 E CA -0.039 56.344 56.400 -0.029 0.000 0.840 86 E CB 0.754 30.438 29.700 -0.026 0.000 1.082 86 E HN 0.447 nan 8.360 nan 0.000 0.395 87 T N 1.196 115.715 114.554 -0.058 0.000 2.766 87 T HA 0.036 4.387 4.350 0.002 0.000 0.295 87 T C 1.087 175.732 174.700 -0.092 0.000 1.024 87 T CA -0.629 61.423 62.100 -0.080 0.000 1.018 87 T CB 0.804 69.600 68.868 -0.119 0.000 1.002 87 T HN 0.504 nan 8.240 nan 0.000 0.532 88 L N 1.538 122.691 121.223 -0.117 0.000 2.068 88 L HA 0.229 4.570 4.340 0.002 0.000 0.204 88 L C 2.835 179.578 176.870 -0.212 0.000 1.076 88 L CA 2.110 56.876 54.840 -0.125 0.000 0.753 88 L CB -1.515 40.441 42.059 -0.171 0.000 0.910 88 L HN 0.940 nan 8.230 nan 0.000 0.439 89 A N -0.284 122.303 122.820 -0.388 0.000 1.884 89 A HA -0.330 3.991 4.320 0.002 0.000 0.219 89 A C 2.005 179.183 177.584 -0.676 0.000 1.197 89 A CA 2.405 53.891 52.037 -0.918 0.000 0.637 89 A CB -1.194 16.944 19.000 -1.436 0.000 0.827 89 A HN 0.547 nan 8.150 nan 0.000 0.450 90 D N -0.836 119.313 120.400 -0.417 0.000 2.104 90 D HA -0.092 4.549 4.640 0.002 0.000 0.194 90 D C 2.194 178.420 176.300 -0.124 0.000 0.994 90 D CA 1.911 55.773 54.000 -0.231 0.000 0.830 90 D CB -0.679 40.032 40.800 -0.148 0.000 0.959 90 D HN 0.495 nan 8.370 nan 0.000 0.452 91 T N 1.115 115.626 114.554 -0.071 0.000 2.622 91 T HA -0.147 4.204 4.350 0.002 0.000 0.266 91 T C 1.941 176.672 174.700 0.051 0.000 1.047 91 T CA 0.686 62.808 62.100 0.036 0.000 1.159 91 T CB -0.197 68.748 68.868 0.128 0.000 0.863 91 T HN 0.075 nan 8.240 nan 0.000 0.422 92 I N 1.672 122.259 120.570 0.028 0.000 2.361 92 I HA -0.105 4.066 4.170 0.002 0.000 0.251 92 I C 2.578 178.712 176.117 0.029 0.000 1.133 92 I CA 1.127 62.461 61.300 0.058 0.000 1.413 92 I CB -1.373 36.667 38.000 0.066 0.000 1.073 92 I HN 0.196 nan 8.210 nan 0.000 0.424 93 S N 0.643 116.326 115.700 -0.027 0.000 2.402 93 S HA -0.102 4.369 4.470 0.002 0.000 0.229 93 S C 2.093 176.653 174.600 -0.067 0.000 1.021 93 S CA 1.470 59.666 58.200 -0.007 0.000 0.974 93 S CB -0.239 62.938 63.200 -0.037 0.000 0.800 93 S HN 0.501 nan 8.310 nan 0.000 0.484 94 V N -0.390 119.462 119.914 -0.103 0.000 2.599 94 V HA 0.155 4.276 4.120 0.002 0.000 0.245 94 V C 1.837 177.673 176.094 -0.431 0.000 1.046 94 V CA 0.838 63.002 62.300 -0.227 0.000 1.065 94 V CB -0.783 30.961 31.823 -0.132 0.000 0.703 94 V HN 0.403 nan 8.190 nan 0.000 0.464 95 I N 2.638 123.109 120.570 -0.165 0.000 2.361 95 I HA -0.186 3.985 4.170 0.002 0.000 0.251 95 I C 2.778 178.844 176.117 -0.085 0.000 1.133 95 I CA 1.958 63.229 61.300 -0.049 0.000 1.413 95 I CB -0.394 37.700 38.000 0.157 0.000 1.073 95 I HN 0.597 nan 8.210 nan 0.000 0.424 96 S N -0.320 115.338 115.700 -0.070 0.000 2.547 96 S HA -0.136 4.335 4.470 0.002 0.000 0.235 96 S C 1.802 176.361 174.600 -0.069 0.000 0.980 96 S CA 1.271 59.457 58.200 -0.024 0.000 0.941 96 S CB -0.808 62.403 63.200 0.018 0.000 0.763 96 S HN 0.606 nan 8.310 nan 0.000 0.532 97 T N -2.522 111.902 114.554 -0.217 0.000 3.044 97 T HA 0.233 4.585 4.350 0.002 0.000 0.250 97 T C 1.169 175.825 174.700 -0.075 0.000 1.081 97 T CA -0.140 61.847 62.100 -0.187 0.000 1.040 97 T CB -0.360 68.341 68.868 -0.278 0.000 0.962 97 T HN 0.408 nan 8.240 nan 0.000 0.506 98 Y N 2.049 122.376 120.300 0.046 0.000 2.396 98 Y HA 0.433 4.984 4.550 0.001 0.000 0.292 98 Y C 1.550 177.475 175.900 0.042 0.000 1.128 98 Y CA -0.626 57.499 58.100 0.043 0.000 1.194 98 Y CB -0.454 38.034 38.460 0.047 0.000 1.124 98 Y HN 0.275 nan 8.280 nan 0.000 0.543 99 V N -2.273 117.767 119.914 0.210 0.000 3.267 99 V HA 0.437 4.558 4.120 0.002 0.000 0.317 99 V C 0.309 176.456 176.094 0.088 0.000 1.131 99 V CA -0.718 61.662 62.300 0.133 0.000 1.031 99 V CB 1.671 33.566 31.823 0.120 0.000 1.159 99 V HN 0.076 nan 8.190 nan 0.000 0.454 100 D N 0.595 121.038 120.400 0.072 0.000 2.379 100 D HA 0.499 5.140 4.640 0.002 0.000 0.208 100 D C 0.503 176.826 176.300 0.038 0.000 1.065 100 D CA 1.286 55.316 54.000 0.050 0.000 0.848 100 D CB 1.295 42.127 40.800 0.054 0.000 0.949 100 D HN 0.975 nan 8.370 nan 0.000 0.509 101 A N 0.673 123.525 122.820 0.054 0.000 2.565 101 A HA 0.532 4.853 4.320 0.002 0.000 0.298 101 A C -1.517 176.101 177.584 0.058 0.000 1.062 101 A CA -0.625 51.446 52.037 0.056 0.000 0.723 101 A CB 0.833 19.871 19.000 0.063 0.000 1.282 101 A HN 0.023 nan 8.150 nan 0.000 0.400 102 I N 2.360 122.963 120.570 0.055 0.000 2.355 102 I HA 0.399 4.570 4.170 0.002 0.000 0.288 102 I C -0.568 175.534 176.117 -0.024 0.000 0.999 102 I CA -0.912 60.404 61.300 0.028 0.000 1.163 102 I CB 1.849 39.880 38.000 0.053 0.000 1.316 102 I HN 0.346 nan 8.210 nan 0.000 0.454 103 V N 7.549 127.403 119.914 -0.100 0.000 2.364 103 V HA 0.440 4.561 4.120 0.002 0.000 0.272 103 V C 0.043 175.961 176.094 -0.293 0.000 1.036 103 V CA -0.320 61.821 62.300 -0.266 0.000 0.880 103 V CB 1.364 32.883 31.823 -0.507 0.000 0.991 103 V HN 0.706 nan 8.190 nan 0.000 0.460 104 M N 5.881 125.294 119.600 -0.312 0.000 2.518 104 M HA 0.687 5.168 4.480 0.002 0.000 0.300 104 M C -1.018 175.022 176.300 -0.435 0.000 1.175 104 M CA -0.809 54.312 55.300 -0.297 0.000 0.890 104 M CB 2.569 35.154 32.600 -0.024 0.000 1.710 104 M HN 0.670 nan 8.290 nan 0.000 0.453 105 R N 2.501 122.714 120.500 -0.479 0.000 2.686 105 R HA 0.535 4.876 4.340 0.002 0.000 0.286 105 R C -1.968 174.329 176.300 -0.004 0.000 0.969 105 R CA -0.446 55.415 56.100 -0.398 0.000 0.898 105 R CB 1.454 31.328 30.300 -0.709 0.000 1.183 105 R HN 0.862 nan 8.270 nan 0.000 0.456 106 H N 4.110 123.121 119.070 -0.098 0.000 3.029 106 H HA 0.252 4.807 4.556 -0.001 0.000 0.358 106 H C -2.372 172.925 175.328 -0.050 0.000 1.129 106 H CA -1.847 54.165 56.048 -0.060 0.000 1.230 106 H CB 2.708 32.344 29.762 -0.211 0.000 1.827 106 H HN 0.415 nan 8.280 nan 0.000 0.530 107 P HA -0.144 nan 4.420 nan 0.000 0.216 107 P C -0.170 177.218 177.300 0.147 0.000 1.153 107 P CA 1.415 64.585 63.100 0.117 0.000 0.858 107 P CB 0.432 32.171 31.700 0.064 0.000 0.789 108 Q N -0.043 119.907 119.800 0.250 0.000 2.299 108 Q HA 0.194 4.535 4.340 0.002 0.000 0.246 108 Q C -0.163 175.821 176.000 -0.025 0.000 0.935 108 Q CA -0.410 55.431 55.803 0.064 0.000 0.887 108 Q CB 0.421 29.153 28.738 -0.010 0.000 1.223 108 Q HN 0.082 nan 8.270 nan 0.000 0.439 109 E N 0.200 120.387 120.200 -0.022 0.000 2.360 109 E HA 0.268 4.619 4.350 0.002 0.000 0.269 109 E C 0.754 177.303 176.600 -0.085 0.000 1.022 109 E CA 1.188 57.569 56.400 -0.032 0.000 0.887 109 E CB 0.585 30.283 29.700 -0.004 0.000 0.990 109 E HN 0.802 nan 8.360 nan 0.000 0.426 110 G N 2.049 110.795 108.800 -0.091 0.000 2.217 110 G HA2 -0.382 3.579 3.960 0.002 0.000 0.246 110 G HA3 -0.382 3.579 3.960 0.002 0.000 0.246 110 G C 1.235 176.039 174.900 -0.160 0.000 0.990 110 G CA 0.672 45.705 45.100 -0.113 0.000 0.627 110 G HN 0.698 nan 8.290 nan 0.000 0.522 111 A N 0.854 123.532 122.820 -0.236 0.000 1.881 111 A HA 0.145 4.466 4.320 0.002 0.000 0.219 111 A C 2.952 180.408 177.584 -0.213 0.000 1.215 111 A CA 3.784 55.611 52.037 -0.349 0.000 0.648 111 A CB -1.264 17.405 19.000 -0.551 0.000 0.832 111 A HN 1.999 nan 8.150 nan 0.000 0.455 112 A N -0.682 122.046 122.820 -0.152 0.000 1.873 112 A HA -0.251 4.070 4.320 0.002 0.000 0.218 112 A C 2.195 179.700 177.584 -0.131 0.000 1.193 112 A CA 2.656 54.623 52.037 -0.118 0.000 0.629 112 A CB -0.566 18.381 19.000 -0.089 0.000 0.826 112 A HN 0.518 nan 8.150 nan 0.000 0.447 113 R N -0.442 119.984 120.500 -0.123 0.000 2.094 113 R HA -0.153 4.188 4.340 0.002 0.000 0.239 113 R C 1.997 178.218 176.300 -0.132 0.000 1.137 113 R CA 1.940 57.962 56.100 -0.130 0.000 0.943 113 R CB -1.051 29.186 30.300 -0.105 0.000 0.850 113 R HN 0.485 nan 8.270 nan 0.000 0.433 114 L N 0.217 121.376 121.223 -0.106 0.000 2.081 114 L HA -0.109 4.232 4.340 0.002 0.000 0.212 114 L C 2.089 178.978 176.870 0.031 0.000 1.080 114 L CA 2.391 57.204 54.840 -0.044 0.000 0.754 114 L CB -0.936 41.096 42.059 -0.045 0.000 0.893 114 L HN 0.285 nan 8.230 nan 0.000 0.433 115 A N -0.900 121.910 122.820 -0.017 0.000 1.902 115 A HA -0.227 4.094 4.320 0.002 0.000 0.217 115 A C 2.361 179.918 177.584 -0.044 0.000 1.181 115 A CA 2.375 54.431 52.037 0.033 0.000 0.623 115 A CB -1.493 17.493 19.000 -0.024 0.000 0.818 115 A HN 0.655 nan 8.150 nan 0.000 0.443 116 T N -1.187 113.230 114.554 -0.229 0.000 2.822 116 T HA -0.194 4.158 4.350 0.002 0.000 0.270 116 T C 1.219 175.770 174.700 -0.248 0.000 1.064 116 T CA 1.671 63.510 62.100 -0.435 0.000 1.131 116 T CB -0.578 67.869 68.868 -0.703 0.000 0.858 116 T HN 0.667 nan 8.240 nan 0.000 0.483 117 E N -0.260 119.781 120.200 -0.264 0.000 2.512 117 E HA 0.159 4.510 4.350 0.002 0.000 0.195 117 E C 0.371 176.526 176.600 -0.742 0.000 1.083 117 E CA 0.263 56.385 56.400 -0.463 0.000 0.873 117 E CB -0.045 29.310 29.700 -0.574 0.000 0.897 117 E HN 0.634 nan 8.360 nan 0.000 0.514 118 F N -0.647 119.268 119.950 -0.057 0.000 2.767 118 F HA 0.041 4.569 4.527 0.001 0.000 0.329 118 F C 0.853 176.639 175.800 -0.023 0.000 0.912 118 F CA -0.370 57.607 58.000 -0.038 0.000 1.115 118 F CB 0.327 39.301 39.000 -0.043 0.000 0.936 118 F HN -0.221 nan 8.300 nan 0.000 0.624 119 S N 1.428 117.212 115.700 0.139 0.000 2.466 119 S HA 0.415 4.886 4.470 0.002 0.000 0.286 119 S C 0.554 175.209 174.600 0.091 0.000 1.221 119 S CA -0.133 58.132 58.200 0.107 0.000 1.091 119 S CB 0.443 63.714 63.200 0.117 0.000 0.956 119 S HN 0.329 nan 8.310 nan 0.000 0.501 120 G N 2.654 111.492 108.800 0.064 0.000 2.444 120 G HA2 0.319 4.280 3.960 0.002 0.000 0.303 120 G HA3 0.319 4.280 3.960 0.002 0.000 0.303 120 G C 0.547 175.465 174.900 0.031 0.000 1.032 120 G CA -0.812 44.313 45.100 0.041 0.000 1.137 120 G HN 0.838 nan 8.290 nan 0.000 0.430 121 N N -0.145 118.572 118.700 0.029 0.000 2.828 121 N HA -0.181 4.560 4.740 0.002 0.000 0.248 121 N C 0.029 175.515 175.510 -0.039 0.000 1.044 121 N CA 1.010 54.048 53.050 -0.019 0.000 0.851 121 N CB -1.072 37.403 38.487 -0.021 0.000 1.136 121 N HN 0.394 nan 8.380 nan 0.000 0.572 122 V N 1.871 121.801 119.914 0.028 0.000 2.370 122 V HA 0.333 4.454 4.120 0.002 0.000 0.283 122 V C -1.993 174.167 176.094 0.109 0.000 1.023 122 V CA -1.420 60.901 62.300 0.034 0.000 0.857 122 V CB 1.814 33.672 31.823 0.057 0.000 0.985 122 V HN -0.124 nan 8.190 nan 0.000 0.443 123 P HA 0.117 nan 4.420 nan 0.000 0.265 123 P C -0.782 176.650 177.300 0.220 0.000 1.193 123 P CA 0.102 63.204 63.100 0.003 0.000 0.765 123 P CB 0.551 32.198 31.700 -0.088 0.000 0.823 124 V N 5.222 125.404 119.914 0.447 0.000 2.376 124 V HA 0.279 4.401 4.120 0.002 0.000 0.287 124 V C 0.097 176.268 176.094 0.127 0.000 1.015 124 V CA -0.481 61.927 62.300 0.179 0.000 0.834 124 V CB 1.125 32.961 31.823 0.022 0.000 1.001 124 V HN 0.377 nan 8.190 nan 0.000 0.428 125 L N 4.111 125.375 121.223 0.067 0.000 2.264 125 L HA 0.473 4.814 4.340 0.002 0.000 0.289 125 L C 0.297 177.147 176.870 -0.033 0.000 1.044 125 L CA -0.437 54.443 54.840 0.067 0.000 0.807 125 L CB 1.212 43.356 42.059 0.141 0.000 1.192 125 L HN 0.583 nan 8.230 nan 0.000 0.425 126 N N 2.698 121.395 118.700 -0.005 0.000 2.415 126 N HA 0.199 4.940 4.740 0.002 0.000 0.250 126 N C 0.470 175.921 175.510 -0.098 0.000 1.127 126 N CA -0.051 52.962 53.050 -0.062 0.000 0.945 126 N CB 1.484 39.959 38.487 -0.020 0.000 1.196 126 N HN 0.677 nan 8.380 nan 0.000 0.499 127 A N 2.579 125.244 122.820 -0.258 0.000 2.278 127 A HA 0.436 4.757 4.320 0.002 0.000 0.212 127 A C 0.830 178.109 177.584 -0.509 0.000 1.213 127 A CA 0.296 52.124 52.037 -0.349 0.000 0.840 127 A CB -0.457 18.198 19.000 -0.575 0.000 0.866 127 A HN 0.754 nan 8.150 nan 0.000 0.489 128 G N -0.021 108.543 108.800 -0.393 0.000 2.936 128 G HA2 0.151 4.112 3.960 0.002 0.000 0.227 128 G HA3 0.151 4.112 3.960 0.002 0.000 0.227 128 G C -1.302 173.505 174.900 -0.155 0.000 3.708 128 G CA -0.657 44.226 45.100 -0.361 0.000 0.519 128 G HN 0.099 nan 8.290 nan 0.000 0.369 129 D N 1.267 121.615 120.400 -0.086 0.000 2.383 129 D HA 0.388 5.029 4.640 0.002 0.000 0.252 129 D C 1.367 177.670 176.300 0.005 0.000 1.166 129 D CA 0.803 54.783 54.000 -0.032 0.000 0.879 129 D CB 1.224 42.021 40.800 -0.005 0.000 1.164 129 D HN 0.522 nan 8.370 nan 0.000 0.462 130 G N 2.279 111.093 108.800 0.022 0.000 2.138 130 G HA2 0.043 4.004 3.960 0.002 0.000 0.263 130 G HA3 0.043 4.004 3.960 0.002 0.000 0.263 130 G C 0.855 175.802 174.900 0.078 0.000 1.103 130 G CA 0.700 45.830 45.100 0.050 0.000 1.014 130 G HN 0.676 nan 8.290 nan 0.000 0.418 131 S N 0.737 116.494 115.700 0.095 0.000 3.319 131 S HA -0.282 4.190 4.470 0.002 0.000 0.319 131 S C 0.621 175.344 174.600 0.205 0.000 1.236 131 S CA 1.837 60.130 58.200 0.155 0.000 0.964 131 S CB -1.480 61.868 63.200 0.245 0.000 1.040 131 S HN 1.325 nan 8.310 nan 0.000 0.620 132 N N -0.332 118.473 118.700 0.176 0.000 3.167 132 N HA 0.467 5.208 4.740 0.002 0.000 0.323 132 N C -1.124 174.506 175.510 0.201 0.000 1.478 132 N CA -0.471 52.728 53.050 0.247 0.000 0.753 132 N CB 0.432 38.993 38.487 0.124 0.000 1.721 132 N HN 0.121 nan 8.380 nan 0.000 0.618 133 Q N 0.256 120.173 119.800 0.194 0.000 2.821 133 Q HA -0.187 4.154 4.340 0.002 0.000 0.401 133 Q C -0.785 175.325 176.000 0.182 0.000 1.310 133 Q CA 1.403 57.310 55.803 0.173 0.000 1.077 133 Q CB -0.306 28.502 28.738 0.117 0.000 1.228 133 Q HN 0.648 nan 8.270 nan 0.000 0.513 134 H N 2.380 121.503 119.070 0.088 0.000 2.643 134 H HA 0.230 4.787 4.556 0.002 0.000 0.229 134 H C -2.255 173.135 175.328 0.104 0.000 1.410 134 H CA -2.096 54.002 56.048 0.083 0.000 1.458 134 H CB 0.649 30.459 29.762 0.081 0.000 1.792 134 H HN 0.225 nan 8.280 nan 0.000 0.563 135 P HA -0.191 nan 4.420 nan 0.000 0.210 135 P C 1.684 179.115 177.300 0.219 0.000 1.185 135 P CA 3.014 66.241 63.100 0.211 0.000 0.924 135 P CB 0.052 31.858 31.700 0.177 0.000 0.786 136 T N -1.377 113.354 114.554 0.296 0.000 2.653 136 T HA -0.335 4.016 4.350 0.002 0.000 0.267 136 T C 1.917 176.711 174.700 0.156 0.000 1.037 136 T CA 2.077 64.348 62.100 0.284 0.000 1.159 136 T CB -1.394 67.755 68.868 0.468 0.000 0.859 136 T HN 0.154 nan 8.240 nan 0.000 0.449 137 Q N 1.178 120.972 119.800 -0.009 0.000 2.119 137 Q HA -0.041 4.301 4.340 0.002 0.000 0.201 137 Q C 2.296 178.282 176.000 -0.023 0.000 0.972 137 Q CA 1.938 57.625 55.803 -0.193 0.000 0.847 137 Q CB -0.979 27.280 28.738 -0.798 0.000 0.903 137 Q HN 0.555 nan 8.270 nan 0.000 0.433 138 T N 0.610 115.175 114.554 0.018 0.000 2.962 138 T HA -0.018 4.333 4.350 0.002 0.000 0.270 138 T C 1.388 176.157 174.700 0.113 0.000 1.088 138 T CA 1.004 63.150 62.100 0.077 0.000 1.127 138 T CB -0.077 68.845 68.868 0.091 0.000 0.883 138 T HN 0.253 nan 8.240 nan 0.000 0.493 139 L N 0.222 121.514 121.223 0.115 0.000 2.209 139 L HA 0.103 4.444 4.340 0.002 0.000 0.207 139 L C 2.230 179.190 176.870 0.151 0.000 1.094 139 L CA 0.646 55.565 54.840 0.131 0.000 0.790 139 L CB -0.483 41.638 42.059 0.102 0.000 0.932 139 L HN 0.274 nan 8.230 nan 0.000 0.447 140 L N -0.725 120.571 121.223 0.121 0.000 2.005 140 L HA -0.186 4.155 4.340 0.002 0.000 0.207 140 L C 2.247 179.268 176.870 0.252 0.000 1.072 140 L CA 1.151 56.082 54.840 0.153 0.000 0.744 140 L CB -0.981 41.142 42.059 0.106 0.000 0.895 140 L HN 0.246 nan 8.230 nan 0.000 0.433 141 D N 0.929 121.456 120.400 0.212 0.000 2.127 141 D HA -0.209 4.432 4.640 0.002 0.000 0.190 141 D C 2.436 178.851 176.300 0.192 0.000 1.000 141 D CA 1.488 55.631 54.000 0.238 0.000 0.839 141 D CB -0.420 40.516 40.800 0.227 0.000 0.955 141 D HN 0.278 nan 8.370 nan 0.000 0.446 142 L N -0.171 121.141 121.223 0.149 0.000 1.990 142 L HA -0.215 4.126 4.340 0.002 0.000 0.213 142 L C 2.580 179.522 176.870 0.120 0.000 1.072 142 L CA 1.180 56.069 54.840 0.082 0.000 0.755 142 L CB -0.644 41.469 42.059 0.090 0.000 0.889 142 L HN -0.020 nan 8.230 nan 0.000 0.432 143 F N 1.256 121.243 119.950 0.062 0.000 2.065 143 F HA -0.278 4.250 4.527 0.002 0.000 0.298 143 F C 2.595 178.455 175.800 0.099 0.000 1.112 143 F CA 2.347 60.398 58.000 0.085 0.000 1.212 143 F CB -0.517 38.560 39.000 0.128 0.000 0.975 143 F HN -0.022 nan 8.300 nan 0.000 0.476 144 T N 1.111 115.859 114.554 0.323 0.000 2.833 144 T HA -0.170 4.181 4.350 0.002 0.000 0.269 144 T C 2.145 176.885 174.700 0.068 0.000 1.054 144 T CA 1.746 64.003 62.100 0.261 0.000 1.135 144 T CB -0.419 68.676 68.868 0.378 0.000 0.869 144 T HN 0.297 nan 8.240 nan 0.000 0.466 145 I N 0.615 121.207 120.570 0.037 0.000 2.233 145 I HA -0.131 4.040 4.170 0.002 0.000 0.243 145 I C 2.829 178.870 176.117 -0.126 0.000 1.093 145 I CA 1.189 62.462 61.300 -0.044 0.000 1.380 145 I CB -0.281 37.691 38.000 -0.046 0.000 1.067 145 I HN 0.238 nan 8.210 nan 0.000 0.413 146 Q N 0.749 120.460 119.800 -0.149 0.000 2.230 146 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 146 Q C 2.118 177.981 176.000 -0.228 0.000 0.963 146 Q CA 1.257 56.948 55.803 -0.187 0.000 0.866 146 Q CB 0.076 28.705 28.738 -0.182 0.000 0.931 146 Q HN 0.410 nan 8.270 nan 0.000 0.452 147 E N -0.331 119.698 120.200 -0.287 0.000 2.046 147 E HA -0.159 4.192 4.350 0.002 0.000 0.190 147 E C 1.808 178.266 176.600 -0.236 0.000 0.982 147 E CA 1.822 58.045 56.400 -0.294 0.000 0.800 147 E CB 0.060 29.571 29.700 -0.314 0.000 0.756 147 E HN 0.559 nan 8.360 nan 0.000 0.449 148 T N -1.242 113.148 114.554 -0.274 0.000 2.894 148 T HA -0.035 4.316 4.350 0.002 0.000 0.258 148 T C 1.836 176.385 174.700 -0.252 0.000 1.043 148 T CA 0.490 62.367 62.100 -0.371 0.000 1.141 148 T CB -0.013 68.539 68.868 -0.526 0.000 0.873 148 T HN -0.008 nan 8.240 nan 0.000 0.449 149 Q N 0.903 120.588 119.800 -0.192 0.000 2.250 149 Q HA 0.273 4.614 4.340 0.002 0.000 0.200 149 Q C 2.161 178.087 176.000 -0.124 0.000 0.941 149 Q CA 1.158 56.876 55.803 -0.143 0.000 0.872 149 Q CB -0.304 28.361 28.738 -0.122 0.000 0.965 149 Q HN 0.806 nan 8.270 nan 0.000 0.480 150 G N 1.576 110.296 108.800 -0.133 0.000 2.217 150 G HA2 -0.285 3.676 3.960 0.002 0.000 0.246 150 G HA3 -0.285 3.676 3.960 0.002 0.000 0.246 150 G C 0.294 175.136 174.900 -0.097 0.000 0.990 150 G CA 0.429 45.464 45.100 -0.108 0.000 0.627 150 G HN 0.437 nan 8.290 nan 0.000 0.522 151 R N -1.613 118.820 120.500 -0.112 0.000 2.766 151 R HA 0.819 5.160 4.340 0.002 0.000 0.270 151 R C -0.164 176.029 176.300 -0.179 0.000 1.035 151 R CA -0.957 55.075 56.100 -0.113 0.000 0.911 151 R CB 0.326 30.581 30.300 -0.076 0.000 1.243 151 R HN 0.203 nan 8.270 nan 0.000 0.460 152 L N -0.073 121.008 121.223 -0.237 0.000 3.086 152 L HA 0.294 4.636 4.340 0.002 0.000 0.274 152 L C -0.768 175.903 176.870 -0.331 0.000 1.184 152 L CA -0.235 54.328 54.840 -0.461 0.000 1.002 152 L CB 0.582 42.015 42.059 -1.044 0.000 1.383 152 L HN 0.689 nan 8.230 nan 0.000 0.582 153 D N -1.323 119.013 120.400 -0.108 0.000 2.419 153 D HA 0.215 4.857 4.640 0.002 0.000 0.234 153 D C -0.591 175.688 176.300 -0.035 0.000 1.014 153 D CA -0.652 53.351 54.000 0.004 0.000 0.919 153 D CB 1.188 42.049 40.800 0.101 0.000 1.366 153 D HN -0.162 nan 8.370 nan 0.000 0.490 154 N N 0.077 118.753 118.700 -0.040 0.000 2.648 154 N HA -0.153 4.588 4.740 0.002 0.000 0.265 154 N C -1.106 174.378 175.510 -0.042 0.000 1.100 154 N CA 0.491 53.517 53.050 -0.041 0.000 0.715 154 N CB -1.053 37.433 38.487 -0.002 0.000 0.881 154 N HN 0.505 nan 8.380 nan 0.000 0.548 155 L N 0.938 122.089 121.223 -0.120 0.000 2.431 155 L HA 0.298 4.639 4.340 0.002 0.000 0.266 155 L C -0.184 176.573 176.870 -0.188 0.000 0.978 155 L CA -0.758 54.030 54.840 -0.088 0.000 0.822 155 L CB 1.682 43.656 42.059 -0.141 0.000 1.310 155 L HN 0.146 nan 8.230 nan 0.000 0.409 156 H N 2.120 121.110 119.070 -0.134 0.000 2.914 156 H HA 0.319 4.876 4.556 0.002 0.000 0.264 156 H C -0.571 174.718 175.328 -0.066 0.000 1.433 156 H CA -0.178 55.819 56.048 -0.086 0.000 1.342 156 H CB 0.417 30.246 29.762 0.111 0.000 1.582 156 H HN 0.096 nan 8.280 nan 0.000 0.525 157 V N 2.368 122.157 119.914 -0.209 0.000 2.383 157 V HA 0.579 4.700 4.120 0.002 0.000 0.275 157 V C 0.455 176.553 176.094 0.007 0.000 1.036 157 V CA -0.762 61.468 62.300 -0.117 0.000 0.889 157 V CB 1.074 32.736 31.823 -0.267 0.000 0.985 157 V HN 0.792 nan 8.190 nan 0.000 0.459 158 A N 6.768 129.688 122.820 0.165 0.000 2.331 158 A HA 0.917 5.238 4.320 0.002 0.000 0.320 158 A C -0.525 177.191 177.584 0.220 0.000 1.138 158 A CA -0.661 51.513 52.037 0.228 0.000 0.790 158 A CB 1.049 20.194 19.000 0.242 0.000 1.206 158 A HN 0.813 nan 8.150 nan 0.000 0.470 159 M N 3.483 123.223 119.600 0.232 0.000 2.181 159 M HA 0.291 4.772 4.480 0.002 0.000 0.323 159 M C 0.061 176.485 176.300 0.206 0.000 1.004 159 M CA -0.428 55.043 55.300 0.284 0.000 0.941 159 M CB 1.938 34.739 32.600 0.335 0.000 1.579 159 M HN 0.415 nan 8.290 nan 0.000 0.427 160 V N 1.574 121.576 119.914 0.147 0.000 2.690 160 V HA 0.164 4.285 4.120 0.002 0.000 0.240 160 V C 1.457 177.575 176.094 0.039 0.000 1.078 160 V CA 1.212 63.509 62.300 -0.005 0.000 1.102 160 V CB -0.205 31.583 31.823 -0.058 0.000 0.800 160 V HN 1.016 nan 8.190 nan 0.000 0.479 161 G N 0.325 109.213 108.800 0.148 0.000 2.418 161 G HA2 -0.034 3.927 3.960 0.002 0.000 0.276 161 G HA3 -0.034 3.927 3.960 0.002 0.000 0.276 161 G C -0.252 174.757 174.900 0.182 0.000 1.442 161 G CA 0.224 45.438 45.100 0.190 0.000 1.066 161 G HN 0.433 nan 8.290 nan 0.000 0.553 162 D N -0.190 120.319 120.400 0.182 0.000 2.389 162 D HA 0.014 4.656 4.640 0.002 0.000 0.263 162 D C 1.162 177.533 176.300 0.119 0.000 1.255 162 D CA 0.138 54.238 54.000 0.165 0.000 0.914 162 D CB 0.429 41.341 40.800 0.187 0.000 1.116 162 D HN 0.180 nan 8.370 nan 0.000 0.502 163 L N 3.481 124.749 121.223 0.075 0.000 2.616 163 L HA 0.128 4.469 4.340 0.002 0.000 0.229 163 L C 2.301 179.166 176.870 -0.008 0.000 1.110 163 L CA -0.187 54.666 54.840 0.021 0.000 0.884 163 L CB 0.005 42.057 42.059 -0.013 0.000 1.115 163 L HN 0.376 nan 8.230 nan 0.000 0.481 164 K N 0.368 120.744 120.400 -0.040 0.000 2.137 164 K HA -0.085 4.236 4.320 0.002 0.000 0.202 164 K C 1.210 177.718 176.600 -0.153 0.000 1.052 164 K CA 1.311 57.505 56.287 -0.155 0.000 0.961 164 K CB 0.187 32.464 32.500 -0.372 0.000 0.741 164 K HN 0.196 nan 8.250 nan 0.000 0.452 165 Y N -0.306 120.020 120.300 0.044 0.000 2.467 165 Y HA 0.294 4.845 4.550 0.001 0.000 0.250 165 Y C 0.838 176.677 175.900 -0.103 0.000 1.155 165 Y CA -0.276 57.831 58.100 0.012 0.000 1.249 165 Y CB 0.954 39.436 38.460 0.037 0.000 1.146 165 Y HN 0.007 nan 8.280 nan 0.000 0.524 166 G N 1.750 110.514 108.800 -0.061 0.000 2.741 166 G HA2 0.121 4.082 3.960 0.002 0.000 0.301 166 G HA3 0.121 4.082 3.960 0.002 0.000 0.301 166 G C 1.061 175.745 174.900 -0.361 0.000 0.834 166 G CA -0.522 44.509 45.100 -0.115 0.000 1.683 166 G HN 0.483 nan 8.290 nan 0.000 0.506 167 R N 1.172 121.531 120.500 -0.236 0.000 2.154 167 R HA -0.217 4.124 4.340 0.002 0.000 0.248 167 R C 2.184 178.476 176.300 -0.014 0.000 1.155 167 R CA 2.029 58.038 56.100 -0.151 0.000 0.979 167 R CB -1.416 28.929 30.300 0.074 0.000 0.869 167 R HN 0.464 nan 8.270 nan 0.000 0.452 168 T N 0.721 115.301 114.554 0.043 0.000 2.635 168 T HA -0.192 4.159 4.350 0.002 0.000 0.267 168 T C 2.210 176.951 174.700 0.068 0.000 1.040 168 T CA 1.938 64.090 62.100 0.086 0.000 1.156 168 T CB -0.960 67.992 68.868 0.140 0.000 0.863 168 T HN 0.332 nan 8.240 nan 0.000 0.430 169 V N 0.289 120.225 119.914 0.037 0.000 2.515 169 V HA -0.134 3.987 4.120 0.002 0.000 0.250 169 V C 2.366 178.491 176.094 0.052 0.000 1.058 169 V CA 1.719 64.023 62.300 0.008 0.000 1.064 169 V CB -1.492 30.358 31.823 0.046 0.000 0.675 169 V HN 0.656 nan 8.190 nan 0.000 0.461 170 H N 0.693 119.754 119.070 -0.016 0.000 2.387 170 H HA -0.107 4.450 4.556 0.001 0.000 0.299 170 H C 2.587 177.914 175.328 -0.002 0.000 1.099 170 H CA 1.472 57.499 56.048 -0.035 0.000 1.315 170 H CB 0.069 29.861 29.762 0.051 0.000 1.380 170 H HN 0.514 nan 8.280 nan 0.000 0.513 171 S N 0.432 116.231 115.700 0.165 0.000 2.388 171 S HA -0.071 4.400 4.470 0.002 0.000 0.223 171 S C 2.004 176.650 174.600 0.077 0.000 1.034 171 S CA 0.324 58.597 58.200 0.122 0.000 0.963 171 S CB -0.076 63.204 63.200 0.133 0.000 0.827 171 S HN 0.150 nan 8.310 nan 0.000 0.481 172 L N 1.937 123.176 121.223 0.027 0.000 2.201 172 L HA -0.006 4.335 4.340 0.002 0.000 0.212 172 L C 2.030 178.928 176.870 0.048 0.000 1.105 172 L CA 1.720 56.554 54.840 -0.011 0.000 0.775 172 L CB -1.103 40.833 42.059 -0.204 0.000 0.913 172 L HN 0.197 nan 8.230 nan 0.000 0.440 173 T N -1.122 113.441 114.554 0.015 0.000 2.978 173 T HA -0.088 4.263 4.350 0.002 0.000 0.262 173 T C 1.752 176.445 174.700 -0.011 0.000 1.063 173 T CA 0.992 63.072 62.100 -0.033 0.000 1.140 173 T CB 0.026 68.742 68.868 -0.254 0.000 0.886 173 T HN 0.463 nan 8.240 nan 0.000 0.470 174 Q N 0.517 120.323 119.800 0.011 0.000 2.172 174 Q HA 0.071 4.412 4.340 0.002 0.000 0.200 174 Q C 2.610 178.669 176.000 0.099 0.000 0.964 174 Q CA 1.194 57.018 55.803 0.034 0.000 0.855 174 Q CB -0.155 28.612 28.738 0.047 0.000 0.918 174 Q HN 0.520 nan 8.270 nan 0.000 0.444 175 A N 1.085 123.990 122.820 0.142 0.000 1.843 175 A HA -0.063 4.258 4.320 0.002 0.000 0.213 175 A C 2.006 179.797 177.584 0.345 0.000 1.202 175 A CA 0.636 52.803 52.037 0.216 0.000 0.607 175 A CB -0.683 18.444 19.000 0.211 0.000 0.847 175 A HN 0.255 nan 8.150 nan 0.000 0.445 176 L N -0.287 121.125 121.223 0.315 0.000 2.447 176 L HA -0.154 4.187 4.340 0.002 0.000 0.225 176 L C 2.429 179.551 176.870 0.421 0.000 1.148 176 L CA 0.641 55.692 54.840 0.352 0.000 0.808 176 L CB -0.223 41.988 42.059 0.253 0.000 0.928 176 L HN 0.453 nan 8.230 nan 0.000 0.448 177 A N -0.981 122.050 122.820 0.353 0.000 2.307 177 A HA 0.019 4.340 4.320 0.002 0.000 0.218 177 A C 1.930 179.608 177.584 0.156 0.000 1.228 177 A CA 0.261 52.459 52.037 0.268 0.000 0.857 177 A CB -0.096 18.993 19.000 0.148 0.000 0.897 177 A HN 0.292 nan 8.150 nan 0.000 0.495 178 K N -1.308 119.178 120.400 0.142 0.000 2.354 178 K HA 0.258 4.579 4.320 0.002 0.000 0.194 178 K C -0.777 175.678 176.600 -0.242 0.000 1.038 178 K CA 0.031 56.270 56.287 -0.079 0.000 1.052 178 K CB 0.352 32.743 32.500 -0.182 0.000 0.861 178 K HN 0.458 nan 8.250 nan 0.000 0.535 179 F N 1.570 121.544 119.950 0.041 0.000 2.403 179 F HA 0.186 4.713 4.527 0.001 0.000 0.326 179 F C 0.830 176.637 175.800 0.011 0.000 1.081 179 F CA -1.073 56.939 58.000 0.020 0.000 1.041 179 F CB 0.727 39.732 39.000 0.008 0.000 1.234 179 F HN -0.167 nan 8.300 nan 0.000 0.503 180 D N 0.526 121.027 120.400 0.167 0.000 2.362 180 D HA 0.176 4.817 4.640 0.002 0.000 0.242 180 D C 0.883 177.216 176.300 0.055 0.000 1.132 180 D CA 0.834 54.885 54.000 0.086 0.000 0.907 180 D CB 1.056 41.891 40.800 0.057 0.000 1.195 180 D HN 0.852 nan 8.370 nan 0.000 0.429 181 G N 1.912 110.726 108.800 0.023 0.000 2.416 181 G HA2 -0.278 3.684 3.960 0.002 0.000 0.301 181 G HA3 -0.278 3.684 3.960 0.002 0.000 0.301 181 G C 0.326 175.170 174.900 -0.093 0.000 0.985 181 G CA 0.134 45.221 45.100 -0.021 0.000 0.934 181 G HN 0.470 nan 8.290 nan 0.000 0.513 182 N N -0.403 118.221 118.700 -0.126 0.000 2.493 182 N HA 0.504 5.245 4.740 0.002 0.000 0.275 182 N C 0.343 175.594 175.510 -0.432 0.000 1.186 182 N CA -0.255 52.599 53.050 -0.326 0.000 0.978 182 N CB 1.031 39.254 38.487 -0.441 0.000 1.184 182 N HN 0.481 nan 8.380 nan 0.000 0.487 183 R N 1.092 121.185 120.500 -0.677 0.000 2.513 183 R HA 0.390 4.731 4.340 0.002 0.000 0.301 183 R C -1.293 174.450 176.300 -0.929 0.000 0.968 183 R CA -0.434 55.260 56.100 -0.676 0.000 0.872 183 R CB 0.716 30.533 30.300 -0.804 0.000 1.177 183 R HN 0.345 nan 8.270 nan 0.000 0.444 184 F N 2.852 122.429 119.950 -0.623 0.000 2.483 184 F HA 0.484 5.013 4.527 0.003 0.000 0.329 184 F C -0.662 174.505 175.800 -1.055 0.000 1.064 184 F CA -0.570 56.958 58.000 -0.786 0.000 0.986 184 F CB 1.315 39.853 39.000 -0.770 0.000 1.218 184 F HN 0.361 nan 8.300 nan 0.000 0.484 185 Y N 1.537 121.663 120.300 -0.289 0.000 2.322 185 Y HA 0.433 4.984 4.550 0.002 0.000 0.324 185 Y C -1.298 174.491 175.900 -0.185 0.000 1.027 185 Y CA -1.530 56.488 58.100 -0.136 0.000 1.179 185 Y CB 0.923 39.406 38.460 0.038 0.000 1.136 185 Y HN 0.287 nan 8.280 nan 0.000 0.449 186 F N 4.386 124.531 119.950 0.324 0.000 2.332 186 F HA 0.536 5.065 4.527 0.003 0.000 0.368 186 F C -0.010 175.856 175.800 0.110 0.000 1.110 186 F CA -1.142 56.956 58.000 0.164 0.000 1.087 186 F CB 0.630 39.684 39.000 0.091 0.000 1.235 186 F HN 0.248 nan 8.300 nan 0.000 0.470 187 I N 3.474 124.144 120.570 0.166 0.000 2.354 187 I HA 0.805 4.976 4.170 0.002 0.000 0.292 187 I C -0.120 175.919 176.117 -0.130 0.000 0.989 187 I CA -0.573 60.674 61.300 -0.088 0.000 1.188 187 I CB 1.417 39.176 38.000 -0.402 0.000 1.342 187 I HN 0.722 nan 8.210 nan 0.000 0.457 188 A N 7.579 130.411 122.820 0.020 0.000 2.571 188 A HA 0.544 4.865 4.320 0.002 0.000 0.296 188 A C -2.935 174.839 177.584 0.317 0.000 1.005 188 A CA -0.946 51.228 52.037 0.229 0.000 0.682 188 A CB 0.858 19.945 19.000 0.145 0.000 1.292 188 A HN 0.450 nan 8.150 nan 0.000 0.420 189 P HA 0.143 nan 4.420 nan 0.000 0.266 189 P C -0.260 177.120 177.300 0.134 0.000 1.195 189 P CA 0.304 63.529 63.100 0.209 0.000 0.768 189 P CB 0.582 32.377 31.700 0.159 0.000 0.838 190 D N 2.414 122.877 120.400 0.105 0.000 2.203 190 D HA -0.181 4.460 4.640 0.002 0.000 0.199 190 D C 1.955 178.281 176.300 0.043 0.000 0.997 190 D CA 1.985 56.026 54.000 0.068 0.000 0.863 190 D CB -0.585 40.250 40.800 0.058 0.000 0.928 190 D HN 0.483 nan 8.370 nan 0.000 0.458 191 A N -0.017 122.834 122.820 0.051 0.000 1.969 191 A HA -0.011 4.310 4.320 0.002 0.000 0.218 191 A C 1.438 179.034 177.584 0.021 0.000 1.169 191 A CA 0.662 52.722 52.037 0.039 0.000 0.635 191 A CB -0.189 18.846 19.000 0.058 0.000 0.810 191 A HN 0.258 nan 8.150 nan 0.000 0.445 192 L N 0.115 121.363 121.223 0.042 0.000 2.825 192 L HA 0.528 4.869 4.340 0.002 0.000 0.236 192 L C 0.331 177.197 176.870 -0.007 0.000 1.301 192 L CA -0.552 54.295 54.840 0.012 0.000 0.977 192 L CB 0.491 42.613 42.059 0.104 0.000 1.300 192 L HN 0.261 nan 8.230 nan 0.000 0.486 193 A N 0.933 123.721 122.820 -0.054 0.000 2.257 193 A HA 0.642 4.963 4.320 0.002 0.000 0.289 193 A C 0.003 177.476 177.584 -0.184 0.000 1.095 193 A CA -0.593 51.394 52.037 -0.083 0.000 0.836 193 A CB 0.621 19.578 19.000 -0.073 0.000 1.111 193 A HN 0.441 nan 8.150 nan 0.000 0.497 194 M N 1.405 120.818 119.600 -0.312 0.000 2.268 194 M HA 0.268 4.749 4.480 0.002 0.000 0.349 194 M C -2.265 173.736 176.300 -0.499 0.000 1.485 194 M CA -1.913 53.078 55.300 -0.515 0.000 1.094 194 M CB -0.426 31.538 32.600 -1.060 0.000 1.843 194 M HN 0.285 nan 8.290 nan 0.000 0.460 195 P HA -0.091 nan 4.420 nan 0.000 0.268 195 P C -0.116 176.858 177.300 -0.543 0.000 1.189 195 P CA 0.190 63.017 63.100 -0.455 0.000 0.771 195 P CB 0.480 31.825 31.700 -0.590 0.000 0.822 196 Q N 2.428 122.032 119.800 -0.326 0.000 2.079 196 Q HA -0.194 4.147 4.340 0.002 0.000 0.200 196 Q C 1.775 177.602 176.000 -0.289 0.000 0.974 196 Q CA 1.803 57.445 55.803 -0.269 0.000 0.840 196 Q CB -1.059 27.611 28.738 -0.113 0.000 0.898 196 Q HN 0.637 nan 8.270 nan 0.000 0.430 197 Y N -1.772 118.392 120.300 -0.226 0.000 2.465 197 Y HA -0.106 4.445 4.550 0.002 0.000 0.289 197 Y C 1.348 177.100 175.900 -0.246 0.000 1.150 197 Y CA 0.535 58.513 58.100 -0.203 0.000 1.293 197 Y CB -0.296 38.053 38.460 -0.185 0.000 0.977 197 Y HN 0.077 nan 8.280 nan 0.000 0.556 198 I N 0.536 120.565 120.570 -0.902 0.000 2.400 198 I HA -0.131 4.040 4.170 0.002 0.000 0.248 198 I C 2.277 178.023 176.117 -0.618 0.000 1.109 198 I CA 0.783 61.613 61.300 -0.784 0.000 1.425 198 I CB -0.884 36.547 38.000 -0.949 0.000 1.094 198 I HN 0.381 nan 8.210 nan 0.000 0.425 199 L N 0.231 121.041 121.223 -0.689 0.000 2.093 199 L HA -0.185 4.156 4.340 0.002 0.000 0.208 199 L C 2.134 178.836 176.870 -0.279 0.000 1.085 199 L CA 1.135 55.536 54.840 -0.732 0.000 0.755 199 L CB -0.615 40.960 42.059 -0.806 0.000 0.904 199 L HN 0.215 nan 8.230 nan 0.000 0.435 200 D N -0.040 120.252 120.400 -0.181 0.000 2.117 200 D HA -0.188 4.453 4.640 0.002 0.000 0.198 200 D C 2.114 178.388 176.300 -0.042 0.000 0.982 200 D CA 1.130 55.102 54.000 -0.047 0.000 0.828 200 D CB -0.057 40.727 40.800 -0.027 0.000 0.967 200 D HN 0.189 nan 8.370 nan 0.000 0.464 201 M N 0.974 120.519 119.600 -0.091 0.000 2.106 201 M HA -0.124 4.358 4.480 0.002 0.000 0.259 201 M C 1.908 178.180 176.300 -0.046 0.000 1.068 201 M CA 1.275 56.539 55.300 -0.060 0.000 1.100 201 M CB -0.696 31.854 32.600 -0.084 0.000 1.351 201 M HN -0.052 nan 8.290 nan 0.000 0.404 202 L N -0.614 120.550 121.223 -0.098 0.000 2.093 202 L HA -0.199 4.142 4.340 0.002 0.000 0.208 202 L C 1.967 178.920 176.870 0.137 0.000 1.085 202 L CA 1.088 55.923 54.840 -0.008 0.000 0.755 202 L CB -0.920 41.055 42.059 -0.141 0.000 0.904 202 L HN 0.278 nan 8.230 nan 0.000 0.435 203 D N -0.328 120.166 120.400 0.158 0.000 2.149 203 D HA -0.198 4.443 4.640 0.002 0.000 0.201 203 D C 1.987 178.344 176.300 0.096 0.000 0.972 203 D CA 0.893 54.998 54.000 0.175 0.000 0.835 203 D CB 0.046 40.952 40.800 0.177 0.000 0.966 203 D HN 0.359 nan 8.370 nan 0.000 0.476 204 E N 1.205 121.442 120.200 0.062 0.000 2.085 204 E HA -0.193 4.158 4.350 0.002 0.000 0.194 204 E C 1.362 177.988 176.600 0.043 0.000 0.994 204 E CA 1.016 57.441 56.400 0.042 0.000 0.801 204 E CB 0.152 29.867 29.700 0.025 0.000 0.743 204 E HN 0.172 nan 8.360 nan 0.000 0.453 205 K N -0.848 119.583 120.400 0.051 0.000 2.459 205 K HA 0.061 4.382 4.320 0.002 0.000 0.193 205 K C 0.787 177.427 176.600 0.066 0.000 1.030 205 K CA 0.486 56.805 56.287 0.052 0.000 1.026 205 K CB 0.391 32.924 32.500 0.055 0.000 0.809 205 K HN 0.288 nan 8.250 nan 0.000 0.504 206 G N 2.487 111.337 108.800 0.084 0.000 2.298 206 G HA2 -0.206 3.756 3.960 0.002 0.000 0.287 206 G HA3 -0.206 3.756 3.960 0.002 0.000 0.287 206 G C -0.085 174.878 174.900 0.106 0.000 1.075 206 G CA -0.259 44.892 45.100 0.085 0.000 0.960 206 G HN 0.111 nan 8.290 nan 0.000 0.502 207 I N 0.411 121.083 120.570 0.169 0.000 2.499 207 I HA 0.608 4.779 4.170 0.002 0.000 0.296 207 I C 0.985 177.255 176.117 0.255 0.000 0.992 207 I CA -0.759 60.669 61.300 0.213 0.000 1.297 207 I CB 1.363 39.544 38.000 0.302 0.000 1.410 207 I HN 0.440 nan 8.210 nan 0.000 0.507 208 A N 8.084 130.998 122.820 0.155 0.000 2.320 208 A HA 0.584 4.905 4.320 0.002 0.000 0.287 208 A C -0.683 177.001 177.584 0.167 0.000 1.181 208 A CA -0.403 51.676 52.037 0.070 0.000 0.831 208 A CB 0.307 19.278 19.000 -0.048 0.000 1.102 208 A HN 0.774 nan 8.150 nan 0.000 0.513 209 W N 1.502 122.796 121.300 -0.009 0.000 3.372 209 W HA 0.665 5.326 4.660 0.003 0.000 0.315 209 W C -0.894 175.631 176.519 0.010 0.000 1.223 209 W CA -0.366 56.955 57.345 -0.041 0.000 1.202 209 W CB 0.826 30.349 29.460 0.105 0.000 1.367 209 W HN 1.128 nan 8.180 nan 0.000 0.531 210 S N 2.378 118.172 115.700 0.157 0.000 2.607 210 S HA 0.784 5.255 4.470 0.002 0.000 0.273 210 S C -1.173 173.518 174.600 0.152 0.000 1.148 210 S CA -0.928 57.281 58.200 0.015 0.000 0.833 210 S CB 2.119 65.294 63.200 -0.041 0.000 1.130 210 S HN 0.550 nan 8.310 nan 0.000 0.470 211 L N 1.655 122.873 121.223 -0.009 0.000 2.400 211 L HA 0.701 5.042 4.340 0.002 0.000 0.264 211 L C -0.155 176.463 176.870 -0.420 0.000 1.061 211 L CA -0.919 53.944 54.840 0.038 0.000 0.799 211 L CB 0.924 43.071 42.059 0.148 0.000 1.240 211 L HN 0.732 nan 8.230 nan 0.000 0.461 212 H N -0.760 118.403 119.070 0.155 0.000 3.079 212 H HA 0.172 4.730 4.556 0.002 0.000 0.356 212 H C -0.458 174.922 175.328 0.087 0.000 1.221 212 H CA -0.564 55.537 56.048 0.089 0.000 1.185 212 H CB 2.170 31.953 29.762 0.035 0.000 1.882 212 H HN 0.458 nan 8.280 nan 0.000 0.543 213 S N 0.606 116.445 115.700 0.232 0.000 2.517 213 S HA 0.069 4.540 4.470 0.002 0.000 0.214 213 S C 0.794 175.587 174.600 0.321 0.000 0.991 213 S CA 0.300 58.653 58.200 0.255 0.000 0.906 213 S CB 0.317 63.638 63.200 0.201 0.000 0.789 213 S HN 0.650 nan 8.310 nan 0.000 0.513 214 S N -0.465 115.358 115.700 0.206 0.000 2.651 214 S HA 0.605 5.076 4.470 0.002 0.000 0.279 214 S C 0.499 175.127 174.600 0.046 0.000 1.148 214 S CA -0.823 57.493 58.200 0.193 0.000 0.837 214 S CB 0.569 63.852 63.200 0.139 0.000 1.138 214 S HN 0.055 nan 8.310 nan 0.000 0.478 215 I N 1.089 121.682 120.570 0.039 0.000 2.480 215 I HA -0.044 4.127 4.170 0.002 0.000 0.251 215 I C 2.574 178.642 176.117 -0.081 0.000 1.124 215 I CA 1.156 62.430 61.300 -0.043 0.000 1.444 215 I CB -0.421 37.571 38.000 -0.014 0.000 1.098 215 I HN 0.945 nan 8.210 nan 0.000 0.428 216 E N 1.616 121.790 120.200 -0.043 0.000 2.267 216 E HA -0.261 4.090 4.350 0.002 0.000 0.197 216 E C 1.600 178.132 176.600 -0.113 0.000 0.998 216 E CA 1.195 57.557 56.400 -0.063 0.000 0.830 216 E CB -0.396 29.291 29.700 -0.023 0.000 0.751 216 E HN 0.515 nan 8.360 nan 0.000 0.491 217 E N 0.544 120.662 120.200 -0.136 0.000 2.097 217 E HA -0.189 4.162 4.350 0.002 0.000 0.196 217 E C 2.114 178.494 176.600 -0.367 0.000 1.000 217 E CA 2.106 58.376 56.400 -0.218 0.000 0.804 217 E CB 0.041 29.604 29.700 -0.229 0.000 0.740 217 E HN 0.477 nan 8.360 nan 0.000 0.454 218 V N -2.528 117.122 119.914 -0.440 0.000 3.528 218 V HA 0.122 4.243 4.120 0.002 0.000 0.294 218 V C 1.744 177.644 176.094 -0.324 0.000 1.404 218 V CA 0.031 62.005 62.300 -0.542 0.000 1.065 218 V CB 0.501 31.782 31.823 -0.904 0.000 0.904 218 V HN 0.052 nan 8.190 nan 0.000 0.435 219 M N 3.079 122.549 119.600 -0.217 0.000 2.108 219 M HA -0.066 4.415 4.480 0.002 0.000 0.257 219 M C 2.086 178.301 176.300 -0.141 0.000 1.071 219 M CA 2.546 57.755 55.300 -0.152 0.000 1.093 219 M CB -0.950 31.582 32.600 -0.113 0.000 1.345 219 M HN 0.481 nan 8.290 nan 0.000 0.403 220 A N -0.320 122.417 122.820 -0.139 0.000 2.070 220 A HA -0.178 4.143 4.320 0.002 0.000 0.220 220 A C 1.859 179.365 177.584 -0.129 0.000 1.159 220 A CA 1.947 53.915 52.037 -0.115 0.000 0.656 220 A CB -0.889 18.050 19.000 -0.101 0.000 0.800 220 A HN 0.807 nan 8.150 nan 0.000 0.453 221 E N -0.435 119.668 120.200 -0.163 0.000 2.601 221 E HA 0.246 4.597 4.350 0.002 0.000 0.219 221 E C 0.101 176.632 176.600 -0.116 0.000 0.964 221 E CA 0.165 56.460 56.400 -0.175 0.000 1.050 221 E CB -0.224 29.374 29.700 -0.171 0.000 1.068 221 E HN 0.373 nan 8.360 nan 0.000 0.496 222 V N -0.495 119.384 119.914 -0.060 0.000 2.607 222 V HA 0.221 4.342 4.120 0.002 0.000 0.289 222 V C 0.359 176.473 176.094 0.033 0.000 1.053 222 V CA -0.396 61.948 62.300 0.073 0.000 0.996 222 V CB 1.745 33.606 31.823 0.064 0.000 0.995 222 V HN -0.059 nan 8.190 nan 0.000 0.476 223 D N 2.741 123.187 120.400 0.078 0.000 2.197 223 D HA 0.199 4.840 4.640 0.002 0.000 0.212 223 D C 0.490 176.808 176.300 0.030 0.000 0.963 223 D CA 1.379 55.395 54.000 0.026 0.000 0.864 223 D CB 0.382 41.196 40.800 0.023 0.000 1.009 223 D HN 0.459 nan 8.370 nan 0.000 0.479 224 I N 1.867 122.472 120.570 0.059 0.000 2.418 224 I HA 0.186 4.357 4.170 0.002 0.000 0.287 224 I C -0.642 175.554 176.117 0.132 0.000 1.008 224 I CA -0.816 60.537 61.300 0.089 0.000 1.104 224 I CB 2.082 40.138 38.000 0.092 0.000 1.264 224 I HN -0.127 nan 8.210 nan 0.000 0.438 225 L N 8.660 129.963 121.223 0.134 0.000 2.264 225 L HA 0.319 4.660 4.340 0.002 0.000 0.287 225 L C -1.197 175.802 176.870 0.215 0.000 1.039 225 L CA -0.232 54.692 54.840 0.140 0.000 0.829 225 L CB 0.515 42.615 42.059 0.068 0.000 1.211 225 L HN 0.423 nan 8.230 nan 0.000 0.427 226 Y N 6.163 126.529 120.300 0.109 0.000 2.841 226 Y HA 0.498 5.048 4.550 0.001 0.000 0.329 226 Y C -0.216 175.770 175.900 0.144 0.000 1.062 226 Y CA -0.729 57.451 58.100 0.134 0.000 1.281 226 Y CB 0.438 38.976 38.460 0.130 0.000 1.147 226 Y HN 0.589 nan 8.280 nan 0.000 0.521 227 M N 3.831 123.510 119.600 0.132 0.000 2.255 227 M HA 0.371 4.852 4.480 0.002 0.000 0.336 227 M C 0.286 176.755 176.300 0.282 0.000 1.135 227 M CA -0.220 55.179 55.300 0.164 0.000 1.145 227 M CB 1.111 33.737 32.600 0.044 0.000 1.473 227 M HN 0.573 nan 8.290 nan 0.000 0.462 228 T N -1.062 113.646 114.554 0.258 0.000 2.916 228 T HA 0.581 4.932 4.350 0.002 0.000 0.292 228 T C -0.573 174.299 174.700 0.286 0.000 1.064 228 T CA -1.210 61.008 62.100 0.196 0.000 1.011 228 T CB 2.226 71.180 68.868 0.144 0.000 1.152 228 T HN 0.764 nan 8.240 nan 0.000 0.510 229 R N 0.473 121.097 120.500 0.206 0.000 2.532 229 R HA 0.558 4.899 4.340 0.002 0.000 0.272 229 R C -0.934 175.446 176.300 0.133 0.000 1.032 229 R CA -0.675 55.532 56.100 0.179 0.000 1.089 229 R CB 0.918 31.301 30.300 0.138 0.000 1.098 229 R HN 0.570 nan 8.270 nan 0.000 0.526 230 V N 5.284 125.273 119.914 0.124 0.000 2.338 230 V HA 0.039 4.160 4.120 0.002 0.000 0.255 230 V C -0.022 176.133 176.094 0.102 0.000 1.082 230 V CA -0.422 61.955 62.300 0.128 0.000 0.951 230 V CB 0.836 32.734 31.823 0.126 0.000 1.102 230 V HN 0.697 nan 8.190 nan 0.000 0.489 231 Q N 4.475 124.336 119.800 0.101 0.000 2.457 231 Q HA -0.112 4.229 4.340 0.002 0.000 0.285 231 Q C 1.386 177.390 176.000 0.007 0.000 1.275 231 Q CA 0.415 56.248 55.803 0.049 0.000 0.992 231 Q CB -0.046 28.719 28.738 0.045 0.000 1.334 231 Q HN 0.746 nan 8.270 nan 0.000 0.460 232 K N 3.400 123.814 120.400 0.024 0.000 2.103 232 K HA -0.133 4.188 4.320 0.002 0.000 0.204 232 K C 1.174 177.781 176.600 0.012 0.000 1.052 232 K CA 1.164 57.470 56.287 0.032 0.000 0.945 232 K CB 0.383 32.897 32.500 0.024 0.000 0.722 232 K HN 0.507 nan 8.250 nan 0.000 0.443 233 E N 0.760 120.954 120.200 -0.010 0.000 2.516 233 E HA -0.142 4.210 4.350 0.002 0.000 0.199 233 E C 1.142 177.704 176.600 -0.064 0.000 1.069 233 E CA 0.569 56.959 56.400 -0.015 0.000 0.876 233 E CB 0.070 29.767 29.700 -0.004 0.000 0.843 233 E HN 0.360 nan 8.360 nan 0.000 0.530 234 R N 0.197 120.598 120.500 -0.165 0.000 2.279 234 R HA 0.327 4.668 4.340 0.002 0.000 0.195 234 R C 1.018 176.936 176.300 -0.636 0.000 0.905 234 R CA -0.259 55.630 56.100 -0.352 0.000 1.044 234 R CB 0.381 30.443 30.300 -0.395 0.000 1.056 234 R HN 0.072 nan 8.270 nan 0.000 0.535 235 L N 1.816 122.748 121.223 -0.485 0.000 2.492 235 L HA -0.028 4.313 4.340 0.002 0.000 0.280 235 L C 0.503 177.244 176.870 -0.216 0.000 1.240 235 L CA 0.491 55.119 54.840 -0.353 0.000 0.831 235 L CB 0.137 42.185 42.059 -0.017 0.000 1.100 235 L HN 0.087 nan 8.230 nan 0.000 0.505 236 D N 1.209 121.489 120.400 -0.200 0.000 2.163 236 D HA 0.206 4.847 4.640 0.002 0.000 0.248 236 D C -1.877 174.030 176.300 -0.654 0.000 1.035 236 D CA -1.928 51.920 54.000 -0.254 0.000 0.872 236 D CB 2.305 43.056 40.800 -0.083 0.000 1.183 236 D HN 0.132 nan 8.370 nan 0.000 0.445 237 P HA -0.213 nan 4.420 nan 0.000 0.219 237 P C 1.111 178.017 177.300 -0.657 0.000 1.158 237 P CA 1.824 64.278 63.100 -1.077 0.000 0.895 237 P CB -0.001 31.537 31.700 -0.270 0.000 0.792 238 S N -1.738 113.771 115.700 -0.318 0.000 2.653 238 S HA -0.074 4.397 4.470 0.002 0.000 0.233 238 S C 1.137 175.662 174.600 -0.125 0.000 0.970 238 S CA 0.814 58.921 58.200 -0.155 0.000 0.947 238 S CB -0.945 62.206 63.200 -0.082 0.000 0.771 238 S HN 0.324 nan 8.310 nan 0.000 0.538 239 E N -1.183 118.890 120.200 -0.212 0.000 2.676 239 E HA 0.159 4.510 4.350 0.002 0.000 0.225 239 E C 0.067 176.680 176.600 0.020 0.000 0.944 239 E CA -0.199 56.163 56.400 -0.064 0.000 1.156 239 E CB 0.070 29.773 29.700 0.005 0.000 1.117 239 E HN 0.456 nan 8.360 nan 0.000 0.523 240 Y N 0.954 121.275 120.300 0.035 0.000 2.538 240 Y HA -0.158 4.391 4.550 -0.001 0.000 0.287 240 Y C 2.251 178.165 175.900 0.024 0.000 1.157 240 Y CA 0.907 59.021 58.100 0.023 0.000 1.338 240 Y CB -0.743 37.725 38.460 0.013 0.000 0.970 240 Y HN 0.122 nan 8.280 nan 0.000 0.564 241 A N -0.135 122.781 122.820 0.160 0.000 2.172 241 A HA -0.126 4.195 4.320 0.002 0.000 0.216 241 A C 1.956 179.588 177.584 0.080 0.000 1.154 241 A CA 1.232 53.328 52.037 0.099 0.000 0.701 241 A CB -0.408 18.632 19.000 0.066 0.000 0.789 241 A HN 0.461 nan 8.150 nan 0.000 0.465 242 N N -0.219 118.541 118.700 0.100 0.000 2.373 242 N HA 0.017 4.758 4.740 0.002 0.000 0.181 242 N C 1.492 177.058 175.510 0.093 0.000 1.082 242 N CA 0.712 53.816 53.050 0.090 0.000 0.885 242 N CB 0.057 38.611 38.487 0.111 0.000 0.977 242 N HN 0.241 nan 8.380 nan 0.000 0.462 243 V N 2.092 122.072 119.914 0.110 0.000 2.277 243 V HA -0.293 3.828 4.120 0.002 0.000 0.239 243 V C 0.942 177.071 176.094 0.058 0.000 1.006 243 V CA 1.519 63.873 62.300 0.089 0.000 1.018 243 V CB -0.649 31.215 31.823 0.069 0.000 0.665 243 V HN 0.335 nan 8.190 nan 0.000 0.488 244 K N 1.449 121.869 120.400 0.034 0.000 2.404 244 K HA 0.107 4.428 4.320 0.002 0.000 0.271 244 K C 0.354 176.962 176.600 0.013 0.000 1.130 244 K CA 0.386 56.683 56.287 0.017 0.000 1.181 244 K CB -0.384 32.117 32.500 0.003 0.000 0.840 244 K HN 0.619 nan 8.250 nan 0.000 0.483 245 A N 3.532 126.366 122.820 0.024 0.000 2.600 245 A HA -0.176 4.145 4.320 0.002 0.000 0.253 245 A C 1.183 178.749 177.584 -0.030 0.000 0.997 245 A CA 0.521 52.579 52.037 0.034 0.000 0.820 245 A CB -0.063 18.964 19.000 0.045 0.000 0.888 245 A HN 0.908 nan 8.150 nan 0.000 0.508 246 Q N 1.339 121.088 119.800 -0.084 0.000 2.451 246 Q HA 0.175 4.516 4.340 0.002 0.000 0.206 246 Q C -1.060 174.502 176.000 -0.731 0.000 0.947 246 Q CA 0.603 56.182 55.803 -0.374 0.000 0.937 246 Q CB 0.079 28.542 28.738 -0.458 0.000 1.025 246 Q HN 0.691 nan 8.270 nan 0.000 0.511 247 F N -0.191 119.779 119.950 0.033 0.000 2.557 247 F HA 0.463 4.991 4.527 0.001 0.000 0.316 247 F C -0.875 174.927 175.800 0.003 0.000 1.141 247 F CA -0.986 57.029 58.000 0.025 0.000 0.922 247 F CB 2.059 41.084 39.000 0.042 0.000 1.194 247 F HN -0.352 nan 8.300 nan 0.000 0.443 248 V N 4.333 124.331 119.914 0.140 0.000 2.588 248 V HA 0.480 4.601 4.120 0.002 0.000 0.304 248 V C -0.983 175.139 176.094 0.048 0.000 1.042 248 V CA -0.787 61.550 62.300 0.061 0.000 0.877 248 V CB 2.254 34.088 31.823 0.018 0.000 0.996 248 V HN 0.572 nan 8.190 nan 0.000 0.425 249 L N 5.732 126.961 121.223 0.009 0.000 2.295 249 L HA 0.696 5.037 4.340 0.002 0.000 0.285 249 L C -0.024 176.838 176.870 -0.013 0.000 1.035 249 L CA 0.299 55.136 54.840 -0.005 0.000 0.806 249 L CB 1.058 43.103 42.059 -0.023 0.000 1.214 249 L HN 0.645 nan 8.230 nan 0.000 0.426 250 R N 2.963 123.454 120.500 -0.016 0.000 2.854 250 R HA 0.637 4.978 4.340 0.002 0.000 0.271 250 R C 0.816 177.091 176.300 -0.043 0.000 0.994 250 R CA -0.282 55.808 56.100 -0.017 0.000 0.945 250 R CB 1.505 31.799 30.300 -0.009 0.000 1.194 250 R HN 0.773 nan 8.270 nan 0.000 0.476 251 A N 0.828 123.628 122.820 -0.033 0.000 1.927 251 A HA -0.252 4.070 4.320 0.002 0.000 0.220 251 A C 1.885 179.329 177.584 -0.233 0.000 1.185 251 A CA 2.566 54.564 52.037 -0.065 0.000 0.639 251 A CB -0.845 18.145 19.000 -0.017 0.000 0.820 251 A HN 0.798 nan 8.150 nan 0.000 0.451 252 S N -0.235 115.332 115.700 -0.222 0.000 2.447 252 S HA -0.127 4.344 4.470 0.002 0.000 0.233 252 S C 1.172 175.585 174.600 -0.312 0.000 1.006 252 S CA 1.369 59.339 58.200 -0.384 0.000 0.957 252 S CB -0.513 62.688 63.200 0.003 0.000 0.773 252 S HN 0.554 nan 8.310 nan 0.000 0.507 253 D N 1.969 122.270 120.400 -0.164 0.000 2.219 253 D HA 0.071 4.712 4.640 0.002 0.000 0.205 253 D C 1.146 177.372 176.300 -0.124 0.000 0.970 253 D CA 0.698 54.644 54.000 -0.091 0.000 0.851 253 D CB -0.340 40.431 40.800 -0.049 0.000 0.943 253 D HN 0.421 nan 8.370 nan 0.000 0.488 254 L N 0.411 121.514 121.223 -0.200 0.000 2.682 254 L HA 0.070 4.411 4.340 0.002 0.000 0.240 254 L C 1.302 178.096 176.870 -0.127 0.000 1.178 254 L CA 0.082 54.805 54.840 -0.196 0.000 0.970 254 L CB -0.283 41.659 42.059 -0.195 0.000 1.179 254 L HN 0.104 nan 8.230 nan 0.000 0.435 255 H N 1.189 120.252 119.070 -0.011 0.000 2.495 255 H HA 0.028 4.585 4.556 0.002 0.000 0.287 255 H C 0.972 176.297 175.328 -0.004 0.000 1.033 255 H CA 0.813 56.866 56.048 0.008 0.000 1.307 255 H CB 0.162 29.930 29.762 0.009 0.000 1.401 255 H HN 0.509 nan 8.280 nan 0.000 0.555 256 N N -0.089 118.656 118.700 0.076 0.000 2.642 256 N HA 0.282 5.023 4.740 0.002 0.000 0.308 256 N C -0.836 174.655 175.510 -0.030 0.000 1.914 256 N CA -0.181 52.884 53.050 0.025 0.000 0.893 256 N CB 0.456 38.952 38.487 0.015 0.000 1.322 256 N HN 0.012 nan 8.380 nan 0.000 0.490 257 A N 0.852 123.640 122.820 -0.054 0.000 2.330 257 A HA 0.586 4.907 4.320 0.002 0.000 0.329 257 A C 0.159 177.719 177.584 -0.040 0.000 1.135 257 A CA -0.687 51.288 52.037 -0.104 0.000 0.817 257 A CB 1.501 20.353 19.000 -0.247 0.000 1.269 257 A HN 0.315 nan 8.150 nan 0.000 0.469 258 K N 0.211 120.586 120.400 -0.042 0.000 2.285 258 K HA 0.233 4.554 4.320 0.002 0.000 0.255 258 K C 1.307 177.950 176.600 0.071 0.000 1.000 258 K CA 0.378 56.661 56.287 -0.007 0.000 0.887 258 K CB 0.332 32.810 32.500 -0.037 0.000 0.997 258 K HN 0.701 nan 8.250 nan 0.000 0.510 259 A N 1.956 124.808 122.820 0.053 0.000 1.872 259 A HA -0.165 4.156 4.320 0.002 0.000 0.214 259 A C 1.643 179.257 177.584 0.050 0.000 1.187 259 A CA 1.591 53.667 52.037 0.065 0.000 0.614 259 A CB -0.623 18.381 19.000 0.008 0.000 0.826 259 A HN 0.923 nan 8.150 nan 0.000 0.442 260 N N -0.263 118.439 118.700 0.004 0.000 2.609 260 N HA -0.057 4.684 4.740 0.002 0.000 0.190 260 N C 0.622 176.119 175.510 -0.021 0.000 1.157 260 N CA 0.300 53.328 53.050 -0.036 0.000 0.918 260 N CB -0.408 38.045 38.487 -0.055 0.000 0.978 260 N HN 0.610 nan 8.380 nan 0.000 0.448 261 M N 0.874 120.510 119.600 0.060 0.000 2.250 261 M HA 0.160 4.641 4.480 0.002 0.000 0.344 261 M C -0.584 175.804 176.300 0.146 0.000 1.150 261 M CA 0.027 55.368 55.300 0.068 0.000 1.147 261 M CB 0.752 33.360 32.600 0.013 0.000 1.498 261 M HN -0.181 nan 8.290 nan 0.000 0.461 262 K N 2.838 123.284 120.400 0.077 0.000 2.444 262 K HA 0.593 4.914 4.320 0.002 0.000 0.252 262 K C -1.675 175.018 176.600 0.155 0.000 0.993 262 K CA -0.710 55.642 56.287 0.108 0.000 0.847 262 K CB 2.313 34.793 32.500 -0.034 0.000 1.340 262 K HN 0.537 nan 8.250 nan 0.000 0.446 263 V N 3.075 123.125 119.914 0.227 0.000 2.334 263 V HA 0.397 4.518 4.120 0.002 0.000 0.281 263 V C 0.035 176.318 176.094 0.314 0.000 1.016 263 V CA -0.787 61.656 62.300 0.239 0.000 0.832 263 V CB 0.956 32.940 31.823 0.268 0.000 0.999 263 V HN 0.474 nan 8.190 nan 0.000 0.439 264 L N 3.903 125.263 121.223 0.229 0.000 2.352 264 L HA 0.725 5.066 4.340 0.002 0.000 0.269 264 L C -0.520 176.320 176.870 -0.050 0.000 1.034 264 L CA -0.742 54.194 54.840 0.159 0.000 0.806 264 L CB 1.532 43.710 42.059 0.199 0.000 1.244 264 L HN 0.719 nan 8.230 nan 0.000 0.447 265 H N 0.697 119.594 119.070 -0.288 0.000 3.174 265 H HA 0.283 4.840 4.556 0.002 0.000 0.307 265 H C -2.745 172.414 175.328 -0.282 0.000 1.116 265 H CA -0.985 54.820 56.048 -0.406 0.000 1.489 265 H CB 1.905 31.462 29.762 -0.342 0.000 2.104 265 H HN 0.187 nan 8.280 nan 0.000 0.414 266 P HA -0.071 nan 4.420 nan 0.000 0.266 266 P C 0.460 177.488 177.300 -0.453 0.000 1.193 266 P CA -0.103 62.781 63.100 -0.360 0.000 0.770 266 P CB 0.768 32.298 31.700 -0.283 0.000 0.836 267 L N 3.760 124.886 121.223 -0.162 0.000 2.492 267 L HA 0.190 4.531 4.340 0.002 0.000 0.223 267 L C -1.691 175.198 176.870 0.031 0.000 1.132 267 L CA 0.231 55.036 54.840 -0.058 0.000 0.850 267 L CB -1.435 40.654 42.059 0.049 0.000 0.966 267 L HN 0.358 nan 8.230 nan 0.000 0.454 268 P HA 0.162 nan 4.420 nan 0.000 0.276 268 P C -0.944 176.449 177.300 0.154 0.000 1.264 268 P CA 0.002 63.148 63.100 0.076 0.000 0.769 268 P CB 0.392 32.128 31.700 0.059 0.000 0.840 269 R N 1.524 122.105 120.500 0.134 0.000 2.732 269 R HA 0.801 5.142 4.340 0.002 0.000 0.278 269 R C -1.525 174.783 176.300 0.013 0.000 0.976 269 R CA -1.087 55.060 56.100 0.078 0.000 0.963 269 R CB 1.230 31.419 30.300 -0.185 0.000 1.150 269 R HN 0.106 nan 8.270 nan 0.000 0.478 270 V N 2.546 122.454 119.914 -0.011 0.000 2.568 270 V HA 0.112 4.234 4.120 0.002 0.000 0.276 270 V C -0.622 175.456 176.094 -0.028 0.000 1.002 270 V CA -0.183 62.112 62.300 -0.007 0.000 0.879 270 V CB 0.709 32.543 31.823 0.017 0.000 1.040 270 V HN 1.110 nan 8.190 nan 0.000 0.457 271 D N 1.531 121.904 120.400 -0.045 0.000 3.041 271 D HA -0.339 4.302 4.640 0.002 0.000 0.214 271 D C 0.715 176.979 176.300 -0.059 0.000 1.153 271 D CA 1.983 55.956 54.000 -0.045 0.000 0.972 271 D CB -0.949 39.840 40.800 -0.020 0.000 1.126 271 D HN 0.651 nan 8.370 nan 0.000 0.400 272 E N -0.278 119.865 120.200 -0.094 0.000 2.268 272 E HA 0.209 4.560 4.350 0.002 0.000 0.195 272 E C 0.501 177.013 176.600 -0.147 0.000 0.995 272 E CA 1.032 57.377 56.400 -0.092 0.000 0.836 272 E CB 0.237 29.861 29.700 -0.128 0.000 0.763 272 E HN 0.627 nan 8.360 nan 0.000 0.491 273 I N 0.510 120.949 120.570 -0.218 0.000 2.497 273 I HA 0.291 4.462 4.170 0.002 0.000 0.284 273 I C -0.431 175.607 176.117 -0.132 0.000 1.060 273 I CA -1.078 60.094 61.300 -0.213 0.000 1.071 273 I CB 1.608 39.355 38.000 -0.421 0.000 1.216 273 I HN -0.059 nan 8.210 nan 0.000 0.442 274 A N 3.579 126.365 122.820 -0.058 0.000 2.536 274 A HA 0.135 4.456 4.320 0.002 0.000 0.234 274 A C 1.505 179.094 177.584 0.007 0.000 1.076 274 A CA 0.720 52.746 52.037 -0.018 0.000 0.769 274 A CB 0.092 19.092 19.000 0.000 0.000 1.020 274 A HN 0.873 nan 8.150 nan 0.000 0.508 275 T N -1.886 112.687 114.554 0.031 0.000 3.055 275 T HA -0.085 4.266 4.350 0.002 0.000 0.265 275 T C 0.807 175.562 174.700 0.092 0.000 1.111 275 T CA 1.326 63.470 62.100 0.074 0.000 1.118 275 T CB -0.565 68.345 68.868 0.071 0.000 0.909 275 T HN 0.808 nan 8.240 nan 0.000 0.501 276 D N 1.153 121.592 120.400 0.064 0.000 2.378 276 D HA -0.013 4.628 4.640 0.002 0.000 0.227 276 D C 1.518 177.866 176.300 0.081 0.000 1.012 276 D CA 0.042 54.081 54.000 0.064 0.000 0.905 276 D CB -0.421 40.405 40.800 0.043 0.000 0.895 276 D HN 0.395 nan 8.370 nan 0.000 0.532 277 V N 0.447 120.426 119.914 0.109 0.000 3.235 277 V HA -0.081 4.040 4.120 0.002 0.000 0.259 277 V C 1.415 177.631 176.094 0.203 0.000 1.133 277 V CA 0.933 63.320 62.300 0.146 0.000 1.128 277 V CB -0.141 31.776 31.823 0.156 0.000 0.757 277 V HN 0.076 nan 8.190 nan 0.000 0.469 278 D N 0.926 121.464 120.400 0.230 0.000 2.092 278 D HA -0.221 4.420 4.640 0.002 0.000 0.193 278 D C 2.042 178.405 176.300 0.105 0.000 0.994 278 D CA 1.328 55.453 54.000 0.207 0.000 0.828 278 D CB -0.286 40.666 40.800 0.253 0.000 0.963 278 D HN 0.340 nan 8.370 nan 0.000 0.450 279 K N 0.932 121.388 120.400 0.094 0.000 2.519 279 K HA -0.073 4.248 4.320 0.002 0.000 0.196 279 K C 0.052 176.686 176.600 0.057 0.000 1.041 279 K CA 0.545 56.870 56.287 0.063 0.000 0.954 279 K CB -0.092 32.442 32.500 0.057 0.000 0.774 279 K HN 0.327 nan 8.250 nan 0.000 0.480 280 T N -1.985 112.614 114.554 0.074 0.000 2.913 280 T HA 0.244 4.595 4.350 0.002 0.000 0.287 280 T C -2.027 172.692 174.700 0.033 0.000 1.008 280 T CA -1.896 60.245 62.100 0.068 0.000 1.067 280 T CB 1.469 70.419 68.868 0.136 0.000 0.996 280 T HN -0.149 nan 8.240 nan 0.000 0.513 281 P HA -0.087 nan 4.420 nan 0.000 0.221 281 P C 1.272 178.509 177.300 -0.105 0.000 1.145 281 P CA 0.922 63.954 63.100 -0.112 0.000 0.795 281 P CB -0.024 31.515 31.700 -0.267 0.000 0.775 282 H N -0.564 118.554 119.070 0.079 0.000 2.395 282 H HA 0.168 4.725 4.556 0.002 0.000 0.299 282 H C 1.030 176.432 175.328 0.124 0.000 1.070 282 H CA 0.558 56.654 56.048 0.079 0.000 1.356 282 H CB -0.723 29.072 29.762 0.055 0.000 1.401 282 H HN 0.053 nan 8.280 nan 0.000 0.524 283 A N 0.331 123.264 122.820 0.189 0.000 2.531 283 A HA -0.012 4.309 4.320 0.002 0.000 0.236 283 A C 0.531 178.137 177.584 0.036 0.000 1.062 283 A CA 0.217 52.232 52.037 -0.036 0.000 0.760 283 A CB -0.033 18.801 19.000 -0.276 0.000 0.995 283 A HN 0.732 nan 8.150 nan 0.000 0.501 284 W N 2.139 123.199 121.300 -0.400 0.000 1.320 284 W HA -0.019 4.642 4.660 0.001 0.000 0.188 284 W C 0.702 177.107 176.519 -0.191 0.000 0.754 284 W CA 0.387 57.609 57.345 -0.206 0.000 0.819 284 W CB -0.022 29.416 29.460 -0.036 0.000 0.850 284 W HN 1.072 nan 8.180 nan 0.000 0.474 285 Y N -1.170 119.121 120.300 -0.016 0.000 2.348 285 Y HA -0.205 4.346 4.550 0.002 0.000 0.285 285 Y C 1.613 177.354 175.900 -0.264 0.000 1.173 285 Y CA 1.419 59.417 58.100 -0.170 0.000 1.263 285 Y CB -1.663 36.630 38.460 -0.277 0.000 0.974 285 Y HN -0.202 nan 8.280 nan 0.000 0.547 286 F N -0.008 119.847 119.950 -0.159 0.000 2.274 286 F HA 0.029 4.557 4.527 0.002 0.000 0.288 286 F C 2.329 177.971 175.800 -0.265 0.000 1.069 286 F CA 0.490 58.408 58.000 -0.137 0.000 1.343 286 F CB -0.957 37.943 39.000 -0.166 0.000 1.089 286 F HN -0.076 nan 8.300 nan 0.000 0.517 287 Q N 0.488 120.056 119.800 -0.386 0.000 2.077 287 Q HA -0.279 4.062 4.340 0.002 0.000 0.206 287 Q C 2.260 178.098 176.000 -0.269 0.000 0.989 287 Q CA 2.154 57.551 55.803 -0.678 0.000 0.853 287 Q CB -0.585 26.876 28.738 -2.129 0.000 0.907 287 Q HN 0.511 nan 8.270 nan 0.000 0.418 288 Q N -0.513 119.201 119.800 -0.142 0.000 2.096 288 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 288 Q C 1.852 177.917 176.000 0.108 0.000 0.982 288 Q CA 1.600 57.491 55.803 0.146 0.000 0.850 288 Q CB -0.220 28.648 28.738 0.216 0.000 0.901 288 Q HN 0.421 nan 8.270 nan 0.000 0.422 289 A N 0.408 123.271 122.820 0.072 0.000 1.969 289 A HA -0.047 4.274 4.320 0.002 0.000 0.218 289 A C 2.255 179.843 177.584 0.008 0.000 1.169 289 A CA 1.354 53.430 52.037 0.065 0.000 0.635 289 A CB -1.123 17.946 19.000 0.116 0.000 0.810 289 A HN 0.615 nan 8.150 nan 0.000 0.445 290 G N 0.367 109.161 108.800 -0.010 0.000 2.440 290 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 290 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 290 G C 1.190 175.971 174.900 -0.198 0.000 1.154 290 G CA 0.941 45.986 45.100 -0.092 0.000 0.767 290 G HN 0.733 nan 8.290 nan 0.000 0.552 291 N N 1.075 119.756 118.700 -0.031 0.000 2.680 291 N HA -0.008 4.733 4.740 0.002 0.000 0.197 291 N C 1.993 177.377 175.510 -0.211 0.000 1.288 291 N CA 0.085 53.118 53.050 -0.028 0.000 0.924 291 N CB 0.011 38.719 38.487 0.370 0.000 1.025 291 N HN 0.364 nan 8.380 nan 0.000 0.447 292 G N 1.037 109.712 108.800 -0.209 0.000 2.408 292 G HA2 -0.111 3.850 3.960 0.002 0.000 0.215 292 G HA3 -0.111 3.850 3.960 0.002 0.000 0.215 292 G C 1.423 176.152 174.900 -0.286 0.000 1.156 292 G CA 0.118 45.117 45.100 -0.169 0.000 0.793 292 G HN 0.120 nan 8.290 nan 0.000 0.535 293 I N 1.253 121.556 120.570 -0.445 0.000 2.045 293 I HA -0.090 4.081 4.170 0.002 0.000 0.233 293 I C 2.612 178.488 176.117 -0.402 0.000 1.048 293 I CA 1.002 62.019 61.300 -0.472 0.000 1.313 293 I CB -1.764 35.848 38.000 -0.647 0.000 1.043 293 I HN 0.101 nan 8.210 nan 0.000 0.393 294 F N 1.624 121.442 119.950 -0.220 0.000 2.147 294 F HA -0.214 4.314 4.527 0.002 0.000 0.301 294 F C 2.671 178.263 175.800 -0.346 0.000 1.084 294 F CA 1.124 58.950 58.000 -0.290 0.000 1.268 294 F CB -1.813 36.940 39.000 -0.412 0.000 1.009 294 F HN 0.099 nan 8.300 nan 0.000 0.486 295 A N 0.319 122.976 122.820 -0.271 0.000 1.855 295 A HA -0.151 4.170 4.320 0.002 0.000 0.215 295 A C 2.375 179.858 177.584 -0.169 0.000 1.191 295 A CA 1.579 53.486 52.037 -0.217 0.000 0.613 295 A CB -0.655 18.238 19.000 -0.179 0.000 0.829 295 A HN 0.322 nan 8.150 nan 0.000 0.442 296 R N -1.014 119.333 120.500 -0.256 0.000 2.115 296 R HA -0.056 4.285 4.340 0.002 0.000 0.226 296 R C 2.504 178.598 176.300 -0.342 0.000 1.100 296 R CA 1.231 57.077 56.100 -0.424 0.000 0.980 296 R CB -0.275 29.570 30.300 -0.759 0.000 0.875 296 R HN 0.712 nan 8.270 nan 0.000 0.445 297 Q N 0.439 120.103 119.800 -0.228 0.000 2.030 297 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 297 Q C 2.143 178.101 176.000 -0.070 0.000 0.986 297 Q CA 2.020 57.751 55.803 -0.121 0.000 0.843 297 Q CB -0.141 28.577 28.738 -0.032 0.000 0.904 297 Q HN 0.397 nan 8.270 nan 0.000 0.420 298 A N 0.344 123.134 122.820 -0.049 0.000 1.883 298 A HA -0.214 4.107 4.320 0.002 0.000 0.217 298 A C 1.980 179.561 177.584 -0.005 0.000 1.186 298 A CA 1.462 53.492 52.037 -0.011 0.000 0.624 298 A CB -0.832 18.167 19.000 -0.001 0.000 0.822 298 A HN 0.448 nan 8.150 nan 0.000 0.444 299 L N -0.347 120.859 121.223 -0.030 0.000 1.994 299 L HA -0.121 4.220 4.340 0.002 0.000 0.208 299 L C 2.430 179.314 176.870 0.024 0.000 1.071 299 L CA 1.715 56.560 54.840 0.009 0.000 0.745 299 L CB -0.505 41.561 42.059 0.013 0.000 0.892 299 L HN 0.427 nan 8.230 nan 0.000 0.431 300 L N -0.899 120.313 121.223 -0.018 0.000 2.013 300 L HA -0.271 4.070 4.340 0.002 0.000 0.212 300 L C 2.650 179.546 176.870 0.043 0.000 1.073 300 L CA 1.432 56.287 54.840 0.026 0.000 0.753 300 L CB -0.901 41.150 42.059 -0.014 0.000 0.890 300 L HN 0.404 nan 8.230 nan 0.000 0.432 301 A N -0.023 122.813 122.820 0.027 0.000 1.883 301 A HA -0.198 4.123 4.320 0.002 0.000 0.217 301 A C 2.230 179.859 177.584 0.075 0.000 1.186 301 A CA 1.606 53.671 52.037 0.046 0.000 0.624 301 A CB -0.816 18.202 19.000 0.031 0.000 0.822 301 A HN 0.373 nan 8.150 nan 0.000 0.444 302 L N -0.578 120.687 121.223 0.071 0.000 2.131 302 L HA -0.149 4.192 4.340 0.002 0.000 0.210 302 L C 2.341 179.292 176.870 0.136 0.000 1.092 302 L CA 0.923 55.819 54.840 0.094 0.000 0.759 302 L CB -0.336 41.769 42.059 0.078 0.000 0.903 302 L HN 0.261 nan 8.230 nan 0.000 0.435 303 V N -0.499 119.478 119.914 0.104 0.000 2.951 303 V HA -0.112 4.009 4.120 0.002 0.000 0.255 303 V C 1.700 177.822 176.094 0.046 0.000 1.088 303 V CA 1.047 63.389 62.300 0.070 0.000 1.109 303 V CB 0.111 31.961 31.823 0.045 0.000 0.724 303 V HN 0.369 nan 8.190 nan 0.000 0.471 304 L N -0.627 120.667 121.223 0.118 0.000 2.906 304 L HA 0.379 4.720 4.340 0.002 0.000 0.255 304 L C 0.397 177.443 176.870 0.292 0.000 1.166 304 L CA 0.145 55.064 54.840 0.132 0.000 0.977 304 L CB 0.257 42.369 42.059 0.088 0.000 1.313 304 L HN 0.204 nan 8.230 nan 0.000 0.549 305 N N 0.620 119.521 118.700 0.335 0.000 2.410 305 N HA 0.202 4.943 4.740 0.002 0.000 0.287 305 N C 0.466 176.000 175.510 0.039 0.000 1.044 305 N CA -0.218 52.950 53.050 0.197 0.000 0.881 305 N CB 2.327 40.870 38.487 0.094 0.000 1.405 305 N HN 0.025 nan 8.380 nan 0.000 0.490 306 R N 1.664 121.940 120.500 -0.373 0.000 2.081 306 R HA -0.038 4.303 4.340 0.002 0.000 0.235 306 R C -0.203 175.921 176.300 -0.293 0.000 1.131 306 R CA 1.187 56.836 56.100 -0.752 0.000 0.960 306 R CB 0.169 29.983 30.300 -0.810 0.000 0.856 306 R HN 0.607 nan 8.270 nan 0.000 0.436 307 D N 0.343 120.646 120.400 -0.161 0.000 2.358 307 D HA 0.084 4.725 4.640 0.002 0.000 0.244 307 D C -0.361 175.917 176.300 -0.038 0.000 1.163 307 D CA -0.093 53.857 54.000 -0.084 0.000 0.945 307 D CB 1.018 41.784 40.800 -0.057 0.000 1.152 307 D HN 0.114 nan 8.370 nan 0.000 0.451 308 L N 1.625 122.836 121.223 -0.020 0.000 2.295 308 L HA 0.103 4.444 4.340 0.002 0.000 0.288 308 L C 0.480 177.354 176.870 0.006 0.000 1.079 308 L CA -0.670 54.171 54.840 0.002 0.000 0.830 308 L CB 1.236 43.300 42.059 0.007 0.000 1.200 308 L HN 0.136 nan 8.230 nan 0.000 0.438 309 V N 6.286 126.208 119.914 0.013 0.000 2.644 309 V HA -0.109 4.012 4.120 0.002 0.000 0.303 309 V C 0.395 176.496 176.094 0.013 0.000 1.058 309 V CA 0.517 62.825 62.300 0.014 0.000 1.228 309 V CB 0.035 31.869 31.823 0.019 0.000 0.861 309 V HN 0.542 nan 8.190 nan 0.000 0.484 310 L N 0.000 121.228 121.223 0.009 0.000 2.949 310 L HA 0.000 4.341 4.340 0.002 0.000 0.249 310 L CA 0.000 54.845 54.840 0.008 0.000 0.813 310 L CB 0.000 42.062 42.059 0.005 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502