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 3owo_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASSTFYIPFV NEMGEGSLEK AIKDLNGSGF KNALIVSDAF MNKSGVVKQV DATA SEQUENCE ADLLKAQGIN SAVYDGVMPN PTVTAVLEGL KILKDNNSDF VISLGGGSPH DATA SEQUENCE DCAKAIALVA TNGGEVKDYE GIDKSKKPAL PLMSINTTAG TASEMTRFCI DATA SEQUENCE ITDEVRHVKM AIVDRHVTPM VSVNDPLLMV GMPKGLTAAT GMDALTHAFE DATA SEQUENCE AYSSTAATPI TDACALKAAS MIAKNLKTAC DNGKDMPARE AMAYAQFLAG DATA SEQUENCE MAFNNASLGY VHAMAHQLGG YYNLPHGVCN AVLLPHVLAY NASVVAGRLK DATA SEQUENCE DVGVAMGLDI ANLGDKEGAE ATIQAVRDLA ASIGIPANLT ELGAKKEDVP DATA SEQUENCE LLADHALKDA CALTNPRQGD QKEVEELFLS AF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 S N 1.393 117.097 115.700 0.007 0.000 2.576 3 S HA 0.635 5.104 4.470 -0.001 0.000 0.272 3 S C 0.583 175.188 174.600 0.008 0.000 1.352 3 S CA 0.453 58.655 58.200 0.004 0.000 1.021 3 S CB 0.628 63.830 63.200 0.002 0.000 0.887 3 S HN 2.266 nan 8.310 nan 0.000 0.542 4 S N 0.076 115.776 115.700 0.001 0.000 2.685 4 S HA 0.819 5.289 4.470 -0.001 0.000 0.282 4 S C -1.047 173.534 174.600 -0.031 0.000 1.159 4 S CA -0.914 57.288 58.200 0.003 0.000 0.833 4 S CB 1.540 64.754 63.200 0.023 0.000 1.151 4 S HN 0.820 nan 8.310 nan 0.000 0.485 5 T N 1.658 116.173 114.554 -0.065 0.000 2.921 5 T HA 0.551 4.900 4.350 -0.001 0.000 0.297 5 T C -1.810 172.735 174.700 -0.259 0.000 1.013 5 T CA -0.284 61.677 62.100 -0.233 0.000 0.990 5 T CB 0.954 69.585 68.868 -0.395 0.000 1.023 5 T HN 0.559 nan 8.240 nan 0.000 0.447 6 F N 3.779 123.486 119.950 -0.405 0.000 2.375 6 F HA 0.616 5.136 4.527 -0.012 0.000 0.361 6 F C -1.373 174.211 175.800 -0.361 0.000 1.117 6 F CA -0.989 56.842 58.000 -0.282 0.000 1.037 6 F CB 0.598 39.510 39.000 -0.147 0.000 1.192 6 F HN 0.510 nan 8.300 nan 0.000 0.452 7 Y N 6.878 126.887 120.300 -0.487 0.000 2.361 7 Y HA 0.734 5.290 4.550 0.010 0.000 0.332 7 Y C -0.071 175.541 175.900 -0.480 0.000 1.101 7 Y CA -0.952 56.927 58.100 -0.367 0.000 1.137 7 Y CB 1.628 39.867 38.460 -0.369 0.000 1.207 7 Y HN 0.575 nan 8.280 nan 0.000 0.463 8 I N 3.162 123.697 120.570 -0.059 0.000 2.739 8 I HA 0.328 4.497 4.170 -0.001 0.000 0.295 8 I C -2.992 173.178 176.117 0.089 0.000 1.677 8 I CA -2.092 59.180 61.300 -0.046 0.000 0.976 8 I CB 2.274 40.303 38.000 0.047 0.000 1.430 8 I HN 0.351 nan 8.210 nan 0.000 0.525 9 P HA 0.199 nan 4.420 nan 0.000 0.269 9 P C 0.294 177.787 177.300 0.322 0.000 1.209 9 P CA -0.075 63.149 63.100 0.207 0.000 0.776 9 P CB 0.202 32.021 31.700 0.197 0.000 0.876 10 F N 0.722 120.714 119.950 0.071 0.000 2.604 10 F HA 0.206 4.732 4.527 -0.003 0.000 0.298 10 F C -0.147 175.692 175.800 0.064 0.000 1.131 10 F CA -0.140 57.901 58.000 0.069 0.000 1.457 10 F CB 0.185 39.217 39.000 0.054 0.000 1.095 10 F HN -0.133 nan 8.300 nan 0.000 0.574 11 V N 2.501 122.417 119.914 0.004 0.000 2.569 11 V HA 0.298 4.417 4.120 -0.001 0.000 0.301 11 V C -1.211 174.878 176.094 -0.010 0.000 1.044 11 V CA -0.909 61.270 62.300 -0.202 0.000 0.874 11 V CB 1.601 33.165 31.823 -0.432 0.000 1.002 11 V HN 0.205 nan 8.190 nan 0.000 0.424 12 N N 3.564 122.240 118.700 -0.040 0.000 2.540 12 N HA 0.338 5.078 4.740 -0.001 0.000 0.275 12 N C -1.097 174.321 175.510 -0.154 0.000 1.053 12 N CA -0.629 52.380 53.050 -0.069 0.000 0.876 12 N CB 2.419 40.856 38.487 -0.084 0.000 1.284 12 N HN 0.589 nan 8.380 nan 0.000 0.518 13 E N 2.541 122.666 120.200 -0.124 0.000 2.259 13 E HA 0.405 4.755 4.350 -0.001 0.000 0.281 13 E C -0.031 176.457 176.600 -0.186 0.000 1.027 13 E CA 0.079 56.407 56.400 -0.121 0.000 0.838 13 E CB 1.774 31.436 29.700 -0.064 0.000 1.066 13 E HN 0.489 nan 8.360 nan 0.000 0.401 14 M N 0.456 119.937 119.600 -0.198 0.000 2.593 14 M HA 0.587 5.067 4.480 -0.001 0.000 0.290 14 M C 0.037 176.233 176.300 -0.173 0.000 1.244 14 M CA -0.573 54.548 55.300 -0.297 0.000 0.857 14 M CB 2.730 34.991 32.600 -0.565 0.000 1.738 14 M HN 0.650 nan 8.290 nan 0.000 0.461 15 G N 1.249 109.938 108.800 -0.186 0.000 2.699 15 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.686 15 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.686 15 G C -0.923 173.962 174.900 -0.024 0.000 1.301 15 G CA -0.810 44.263 45.100 -0.046 0.000 0.816 15 G HN 0.907 nan 8.290 nan 0.000 0.595 16 E N 0.519 120.723 120.200 0.007 0.000 2.493 16 E HA 0.377 4.727 4.350 -0.001 0.000 0.255 16 E C 1.532 178.135 176.600 0.005 0.000 0.999 16 E CA 1.480 57.885 56.400 0.008 0.000 0.934 16 E CB -0.294 29.417 29.700 0.019 0.000 0.940 16 E HN 2.303 nan 8.360 nan 0.000 0.473 17 G N 2.911 111.712 108.800 0.002 0.000 2.213 17 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.226 17 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.226 17 G C 0.989 175.888 174.900 -0.002 0.000 0.992 17 G CA 0.548 45.650 45.100 0.004 0.000 0.632 17 G HN 0.725 nan 8.290 nan 0.000 0.511 18 S N -0.020 115.672 115.700 -0.013 0.000 2.419 18 S HA 0.031 4.501 4.470 -0.001 0.000 0.233 18 S C 2.249 176.845 174.600 -0.006 0.000 1.016 18 S CA 1.724 59.911 58.200 -0.022 0.000 0.974 18 S CB -0.118 63.050 63.200 -0.054 0.000 0.786 18 S HN 1.146 nan 8.310 nan 0.000 0.492 19 L N 1.965 123.190 121.223 0.002 0.000 2.005 19 L HA 0.018 4.357 4.340 -0.001 0.000 0.207 19 L C 2.297 179.181 176.870 0.024 0.000 1.072 19 L CA 2.040 56.890 54.840 0.017 0.000 0.744 19 L CB -1.037 41.034 42.059 0.019 0.000 0.895 19 L HN 0.095 nan 8.230 nan 0.000 0.433 20 E N -0.083 120.129 120.200 0.020 0.000 2.085 20 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 20 E C 2.179 178.793 176.600 0.024 0.000 0.994 20 E CA 1.228 57.642 56.400 0.023 0.000 0.801 20 E CB -0.360 29.351 29.700 0.017 0.000 0.743 20 E HN 0.298 nan 8.360 nan 0.000 0.453 21 K N 0.456 120.865 120.400 0.015 0.000 2.026 21 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 21 K C 2.023 178.634 176.600 0.020 0.000 1.048 21 K CA 1.400 57.694 56.287 0.011 0.000 0.929 21 K CB -0.312 32.187 32.500 -0.001 0.000 0.713 21 K HN 0.155 nan 8.250 nan 0.000 0.439 22 A N 1.589 124.424 122.820 0.025 0.000 1.933 22 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 22 A C 2.117 179.745 177.584 0.073 0.000 1.175 22 A CA 1.338 53.401 52.037 0.044 0.000 0.628 22 A CB -0.382 18.647 19.000 0.049 0.000 0.814 22 A HN 0.280 nan 8.150 nan 0.000 0.444 23 I N 0.614 121.228 120.570 0.073 0.000 2.286 23 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 23 I C 2.408 178.573 176.117 0.080 0.000 1.104 23 I CA 2.028 63.385 61.300 0.094 0.000 1.397 23 I CB -1.230 36.817 38.000 0.078 0.000 1.072 23 I HN 0.588 nan 8.210 nan 0.000 0.417 24 K N 0.707 121.139 120.400 0.054 0.000 2.209 24 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 24 K C 1.220 177.843 176.600 0.038 0.000 1.048 24 K CA 1.499 57.811 56.287 0.042 0.000 0.940 24 K CB -0.313 32.203 32.500 0.027 0.000 0.729 24 K HN 0.126 nan 8.250 nan 0.000 0.451 25 D N 1.011 121.434 120.400 0.039 0.000 2.371 25 D HA -0.030 4.609 4.640 -0.001 0.000 0.221 25 D C 1.524 177.848 176.300 0.040 0.000 0.986 25 D CA 0.643 54.660 54.000 0.028 0.000 0.899 25 D CB 0.075 40.886 40.800 0.019 0.000 0.902 25 D HN 0.287 nan 8.370 nan 0.000 0.530 26 L N 0.005 121.270 121.223 0.070 0.000 2.478 26 L HA -0.023 4.317 4.340 -0.001 0.000 0.223 26 L C 0.816 177.715 176.870 0.049 0.000 1.140 26 L CA -0.136 54.760 54.840 0.093 0.000 0.842 26 L CB -0.490 41.672 42.059 0.172 0.000 0.953 26 L HN -0.121 nan 8.230 nan 0.000 0.452 27 N N 0.972 119.692 118.700 0.034 0.000 2.414 27 N HA 0.136 4.875 4.740 -0.001 0.000 0.268 27 N C 1.028 176.527 175.510 -0.018 0.000 1.286 27 N CA 1.216 54.274 53.050 0.014 0.000 0.896 27 N CB 0.456 38.951 38.487 0.014 0.000 1.093 27 N HN 0.295 nan 8.380 nan 0.000 0.480 28 G N 1.652 110.430 108.800 -0.037 0.000 2.141 28 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.242 28 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.242 28 G C 0.907 175.731 174.900 -0.126 0.000 0.982 28 G CA 0.638 45.699 45.100 -0.066 0.000 0.662 28 G HN 0.817 nan 8.290 nan 0.000 0.527 29 S N -0.946 114.648 115.700 -0.177 0.000 2.470 29 S HA 0.406 4.876 4.470 -0.001 0.000 0.225 29 S C 2.337 176.580 174.600 -0.595 0.000 1.006 29 S CA 1.551 59.524 58.200 -0.379 0.000 0.934 29 S CB 0.266 63.228 63.200 -0.396 0.000 0.778 29 S HN 2.362 nan 8.310 nan 0.000 0.517 30 G N 0.277 108.854 108.800 -0.372 0.000 2.194 30 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.236 30 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.236 30 G C -0.153 174.617 174.900 -0.216 0.000 0.987 30 G CA -0.085 44.835 45.100 -0.301 0.000 0.635 30 G HN 0.446 nan 8.290 nan 0.000 0.520 31 F N 1.140 121.065 119.950 -0.042 0.000 2.495 31 F HA 0.580 5.105 4.527 -0.003 0.000 0.365 31 F C 1.479 177.312 175.800 0.055 0.000 1.090 31 F CA -0.288 57.712 58.000 0.002 0.000 1.235 31 F CB 1.136 40.105 39.000 -0.051 0.000 1.119 31 F HN -0.131 nan 8.300 nan 0.000 0.562 32 K N 1.249 121.816 120.400 0.277 0.000 2.511 32 K HA 0.162 4.481 4.320 -0.001 0.000 0.206 32 K C -0.414 176.279 176.600 0.155 0.000 1.333 32 K CA 0.161 56.551 56.287 0.171 0.000 0.957 32 K CB 0.281 32.846 32.500 0.110 0.000 1.172 32 K HN 0.444 nan 8.250 nan 0.000 0.547 33 N N 0.788 119.591 118.700 0.172 0.000 2.540 33 N HA 0.343 5.082 4.740 -0.001 0.000 0.275 33 N C -1.580 173.988 175.510 0.097 0.000 1.053 33 N CA -0.161 52.956 53.050 0.112 0.000 0.876 33 N CB 1.940 40.474 38.487 0.077 0.000 1.284 33 N HN 0.080 nan 8.380 nan 0.000 0.518 34 A N 1.590 124.436 122.820 0.042 0.000 2.301 34 A HA 0.594 4.913 4.320 -0.001 0.000 0.312 34 A C -0.641 176.858 177.584 -0.142 0.000 1.182 34 A CA -0.529 51.436 52.037 -0.119 0.000 0.826 34 A CB 0.404 19.267 19.000 -0.229 0.000 1.134 34 A HN 0.621 nan 8.150 nan 0.000 0.501 35 L N 4.024 125.132 121.223 -0.192 0.000 2.255 35 L HA 0.522 4.861 4.340 -0.001 0.000 0.289 35 L C -0.693 176.083 176.870 -0.156 0.000 1.046 35 L CA -0.010 54.757 54.840 -0.122 0.000 0.816 35 L CB 0.237 42.242 42.059 -0.089 0.000 1.197 35 L HN 0.563 nan 8.230 nan 0.000 0.427 36 I N 6.159 126.669 120.570 -0.100 0.000 2.312 36 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 36 I C -0.509 175.592 176.117 -0.026 0.000 1.031 36 I CA -0.614 60.631 61.300 -0.092 0.000 1.293 36 I CB 1.247 39.201 38.000 -0.076 0.000 1.403 36 I HN 0.286 nan 8.210 nan 0.000 0.484 37 V N 5.840 125.742 119.914 -0.019 0.000 2.370 37 V HA 0.534 4.653 4.120 -0.001 0.000 0.279 37 V C 0.088 176.164 176.094 -0.030 0.000 1.029 37 V CA -0.025 62.297 62.300 0.038 0.000 0.870 37 V CB 1.291 33.158 31.823 0.073 0.000 0.984 37 V HN 0.854 nan 8.190 nan 0.000 0.451 38 S N 2.814 118.462 115.700 -0.086 0.000 2.727 38 S HA 0.465 4.935 4.470 -0.001 0.000 0.278 38 S C -1.774 172.737 174.600 -0.150 0.000 1.186 38 S CA -0.779 57.358 58.200 -0.104 0.000 0.836 38 S CB 1.928 65.080 63.200 -0.080 0.000 1.186 38 S HN 0.724 nan 8.310 nan 0.000 0.499 39 D N 1.215 121.553 120.400 -0.103 0.000 2.294 39 D HA 0.516 5.155 4.640 -0.001 0.000 0.250 39 D C 0.966 177.157 176.300 -0.182 0.000 1.058 39 D CA 0.092 54.030 54.000 -0.103 0.000 0.950 39 D CB 1.569 42.401 40.800 0.054 0.000 1.158 39 D HN 0.581 nan 8.370 nan 0.000 0.453 40 A N 1.122 123.732 122.820 -0.350 0.000 2.015 40 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 40 A C 1.668 179.019 177.584 -0.387 0.000 1.163 40 A CA 1.116 52.892 52.037 -0.435 0.000 0.646 40 A CB -0.561 18.073 19.000 -0.610 0.000 0.806 40 A HN 0.481 nan 8.150 nan 0.000 0.448 41 F N -1.011 118.907 119.950 -0.053 0.000 2.325 41 F HA -0.031 4.495 4.527 -0.002 0.000 0.299 41 F C 2.380 178.159 175.800 -0.035 0.000 1.090 41 F CA 0.807 58.784 58.000 -0.037 0.000 1.392 41 F CB -0.400 38.583 39.000 -0.029 0.000 1.053 41 F HN 0.094 nan 8.300 nan 0.000 0.521 42 M N -0.285 119.374 119.600 0.097 0.000 2.288 42 M HA -0.110 4.369 4.480 -0.001 0.000 0.266 42 M C 2.040 178.342 176.300 0.004 0.000 1.072 42 M CA 0.973 56.300 55.300 0.045 0.000 1.132 42 M CB -1.010 31.600 32.600 0.017 0.000 1.386 42 M HN 0.213 nan 8.290 nan 0.000 0.432 43 N N 0.954 119.633 118.700 -0.036 0.000 2.333 43 N HA -0.086 4.654 4.740 -0.001 0.000 0.178 43 N C 1.430 176.921 175.510 -0.032 0.000 1.018 43 N CA 0.957 53.978 53.050 -0.048 0.000 0.882 43 N CB 0.259 38.693 38.487 -0.087 0.000 0.984 43 N HN 0.350 nan 8.380 nan 0.000 0.434 44 K N 0.381 120.766 120.400 -0.025 0.000 2.031 44 K HA -0.022 4.298 4.320 -0.001 0.000 0.205 44 K C 2.202 178.813 176.600 0.018 0.000 1.049 44 K CA 1.495 57.778 56.287 -0.006 0.000 0.939 44 K CB -0.145 32.358 32.500 0.005 0.000 0.717 44 K HN 0.207 nan 8.250 nan 0.000 0.438 45 S N -0.285 115.437 115.700 0.038 0.000 2.419 45 S HA -0.077 4.392 4.470 -0.001 0.000 0.235 45 S C 1.595 176.207 174.600 0.021 0.000 1.019 45 S CA 1.118 59.340 58.200 0.036 0.000 0.982 45 S CB -0.261 62.967 63.200 0.047 0.000 0.789 45 S HN 0.508 nan 8.310 nan 0.000 0.490 46 G N -0.420 108.388 108.800 0.014 0.000 2.184 46 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.206 46 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.206 46 G C 0.649 175.553 174.900 0.008 0.000 0.995 46 G CA 0.071 45.176 45.100 0.007 0.000 0.651 46 G HN 0.571 nan 8.290 nan 0.000 0.511 47 V N 0.566 120.487 119.914 0.011 0.000 2.407 47 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 47 V C 2.843 178.939 176.094 0.003 0.000 1.055 47 V CA 2.143 64.450 62.300 0.012 0.000 1.049 47 V CB -0.675 31.159 31.823 0.018 0.000 0.662 47 V HN 0.334 nan 8.190 nan 0.000 0.455 48 V N 0.302 120.213 119.914 -0.006 0.000 2.287 48 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 48 V C 2.498 178.586 176.094 -0.010 0.000 1.053 48 V CA 2.249 64.540 62.300 -0.015 0.000 1.027 48 V CB -0.767 31.039 31.823 -0.029 0.000 0.646 48 V HN 0.589 nan 8.190 nan 0.000 0.447 49 K N -0.250 120.146 120.400 -0.007 0.000 2.057 49 K HA -0.270 4.049 4.320 -0.001 0.000 0.207 49 K C 2.245 178.847 176.600 0.003 0.000 1.049 49 K CA 1.778 58.063 56.287 -0.002 0.000 0.931 49 K CB -0.299 32.200 32.500 -0.001 0.000 0.714 49 K HN 0.504 nan 8.250 nan 0.000 0.440 50 Q N 1.196 121.000 119.800 0.006 0.000 2.014 50 Q HA -0.204 4.135 4.340 -0.001 0.000 0.207 50 Q C 2.144 178.152 176.000 0.012 0.000 0.993 50 Q CA 2.075 57.884 55.803 0.010 0.000 0.850 50 Q CB -0.063 28.683 28.738 0.012 0.000 0.916 50 Q HN 0.142 nan 8.270 nan 0.000 0.417 51 V N 0.924 120.844 119.914 0.010 0.000 2.343 51 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 51 V C 2.392 178.492 176.094 0.011 0.000 1.051 51 V CA 1.781 64.088 62.300 0.011 0.000 1.036 51 V CB -1.207 30.617 31.823 0.001 0.000 0.654 51 V HN 0.551 nan 8.190 nan 0.000 0.451 52 A N -0.001 122.821 122.820 0.003 0.000 1.908 52 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 52 A C 2.019 179.613 177.584 0.016 0.000 1.181 52 A CA 2.158 54.198 52.037 0.005 0.000 0.627 52 A CB -0.625 18.374 19.000 -0.001 0.000 0.818 52 A HN 0.563 nan 8.150 nan 0.000 0.445 53 D N 0.003 120.412 120.400 0.015 0.000 2.097 53 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 53 D C 1.999 178.314 176.300 0.025 0.000 0.984 53 D CA 1.066 55.077 54.000 0.019 0.000 0.826 53 D CB -0.400 40.410 40.800 0.015 0.000 0.973 53 D HN 0.448 nan 8.370 nan 0.000 0.460 54 L N 0.232 121.471 121.223 0.027 0.000 2.079 54 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 54 L C 2.411 179.308 176.870 0.046 0.000 1.081 54 L CA 0.425 55.285 54.840 0.034 0.000 0.752 54 L CB -0.270 41.810 42.059 0.035 0.000 0.896 54 L HN 0.056 nan 8.230 nan 0.000 0.433 55 L N -0.038 121.216 121.223 0.050 0.000 2.046 55 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 55 L C 2.547 179.454 176.870 0.062 0.000 1.077 55 L CA 1.708 56.590 54.840 0.070 0.000 0.747 55 L CB -0.689 41.409 42.059 0.064 0.000 0.896 55 L HN 0.104 nan 8.230 nan 0.000 0.432 56 K N -0.366 120.061 120.400 0.045 0.000 2.009 56 K HA -0.135 4.185 4.320 -0.001 0.000 0.210 56 K C 2.030 178.653 176.600 0.038 0.000 1.049 56 K CA 1.631 57.941 56.287 0.039 0.000 0.929 56 K CB -0.635 31.882 32.500 0.029 0.000 0.714 56 K HN 0.295 nan 8.250 nan 0.000 0.440 57 A N -0.059 122.782 122.820 0.034 0.000 2.084 57 A HA -0.214 4.105 4.320 -0.001 0.000 0.221 57 A C 1.893 179.498 177.584 0.035 0.000 1.161 57 A CA 1.897 53.952 52.037 0.030 0.000 0.653 57 A CB -0.450 18.567 19.000 0.028 0.000 0.802 57 A HN 0.407 nan 8.150 nan 0.000 0.457 58 Q N -1.683 118.144 119.800 0.045 0.000 2.280 58 Q HA 0.334 4.673 4.340 -0.001 0.000 0.201 58 Q C 0.981 177.012 176.000 0.053 0.000 0.890 58 Q CA 0.785 56.619 55.803 0.050 0.000 0.947 58 Q CB -0.048 28.730 28.738 0.067 0.000 1.081 58 Q HN 0.938 nan 8.270 nan 0.000 0.502 59 G N 0.407 109.237 108.800 0.049 0.000 2.143 59 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.248 59 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.248 59 G C -0.050 174.889 174.900 0.066 0.000 0.991 59 G CA 0.316 45.445 45.100 0.048 0.000 0.689 59 G HN 0.340 nan 8.290 nan 0.000 0.522 60 I N 0.894 121.513 120.570 0.082 0.000 2.339 60 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 60 I C 0.683 176.851 176.117 0.085 0.000 0.994 60 I CA -0.712 60.654 61.300 0.110 0.000 1.191 60 I CB 1.383 39.480 38.000 0.163 0.000 1.343 60 I HN 0.245 nan 8.210 nan 0.000 0.458 61 N N 3.709 122.456 118.700 0.078 0.000 2.364 61 N HA 0.482 5.221 4.740 -0.001 0.000 0.264 61 N C -0.661 174.877 175.510 0.045 0.000 1.263 61 N CA -0.216 52.866 53.050 0.053 0.000 0.959 61 N CB 1.003 39.518 38.487 0.046 0.000 1.204 61 N HN 0.723 nan 8.380 nan 0.000 0.550 62 S N -0.799 114.914 115.700 0.023 0.000 2.552 62 S HA 0.664 5.134 4.470 -0.001 0.000 0.272 62 S C -1.546 173.051 174.600 -0.004 0.000 1.150 62 S CA -1.018 57.182 58.200 -0.000 0.000 0.849 62 S CB 1.237 64.427 63.200 -0.016 0.000 1.113 62 S HN 0.740 nan 8.310 nan 0.000 0.458 63 A N 1.334 124.147 122.820 -0.013 0.000 2.374 63 A HA 0.872 5.191 4.320 -0.001 0.000 0.317 63 A C -0.895 176.688 177.584 -0.002 0.000 1.094 63 A CA -0.866 51.169 52.037 -0.002 0.000 0.765 63 A CB 1.622 20.623 19.000 0.002 0.000 1.268 63 A HN 1.235 nan 8.150 nan 0.000 0.438 64 V N 1.663 121.584 119.914 0.012 0.000 2.555 64 V HA 0.424 4.543 4.120 -0.001 0.000 0.302 64 V C -1.255 174.881 176.094 0.069 0.000 1.038 64 V CA -0.391 61.918 62.300 0.015 0.000 0.887 64 V CB 1.523 33.336 31.823 -0.018 0.000 0.991 64 V HN 0.801 nan 8.190 nan 0.000 0.434 65 Y N 4.719 124.986 120.300 -0.055 0.000 2.426 65 Y HA 0.475 5.025 4.550 -0.001 0.000 0.325 65 Y C 0.301 176.166 175.900 -0.058 0.000 0.989 65 Y CA -1.726 56.343 58.100 -0.053 0.000 1.284 65 Y CB 1.204 39.633 38.460 -0.051 0.000 1.104 65 Y HN 0.795 nan 8.280 nan 0.000 0.481 66 D N 1.694 121.772 120.400 -0.536 0.000 2.388 66 D HA 0.149 4.789 4.640 -0.001 0.000 0.221 66 D C 1.415 177.336 176.300 -0.632 0.000 1.133 66 D CA 0.141 53.844 54.000 -0.496 0.000 0.831 66 D CB 0.032 40.665 40.800 -0.278 0.000 0.962 66 D HN 0.721 nan 8.370 nan 0.000 0.502 67 G N 0.138 108.259 108.800 -1.132 0.000 3.061 67 G HA2 0.143 4.103 3.960 -0.001 0.000 0.208 67 G HA3 0.143 4.103 3.960 -0.001 0.000 0.208 67 G C 0.333 174.989 174.900 -0.407 0.000 1.175 67 G CA -0.255 44.445 45.100 -0.667 0.000 0.812 67 G HN 0.209 nan 8.290 nan 0.000 0.523 68 V N 1.850 121.509 119.914 -0.424 0.000 2.488 68 V HA 0.387 4.506 4.120 -0.001 0.000 0.277 68 V C 0.363 176.400 176.094 -0.094 0.000 1.046 68 V CA 0.219 62.433 62.300 -0.143 0.000 0.986 68 V CB 0.943 32.707 31.823 -0.098 0.000 0.989 68 V HN 0.251 nan 8.190 nan 0.000 0.475 69 M N 6.564 126.147 119.600 -0.028 0.000 2.777 69 M HA 0.535 5.014 4.480 -0.001 0.000 0.307 69 M C -2.546 173.775 176.300 0.036 0.000 1.228 69 M CA -2.006 53.299 55.300 0.007 0.000 0.871 69 M CB 2.232 34.837 32.600 0.009 0.000 1.721 69 M HN 0.308 nan 8.290 nan 0.000 0.487 70 P HA 0.036 nan 4.420 nan 0.000 0.267 70 P C -1.173 176.157 177.300 0.049 0.000 1.200 70 P CA 0.243 63.381 63.100 0.063 0.000 0.772 70 P CB -0.003 31.746 31.700 0.082 0.000 0.855 71 N N -0.674 118.051 118.700 0.041 0.000 2.621 71 N HA -0.114 4.625 4.740 -0.001 0.000 0.269 71 N C -2.579 172.942 175.510 0.019 0.000 1.154 71 N CA 0.068 53.134 53.050 0.026 0.000 0.696 71 N CB -2.199 36.310 38.487 0.037 0.000 0.878 71 N HN 0.411 nan 8.380 nan 0.000 0.550 72 P HA -0.020 nan 4.420 nan 0.000 0.263 72 P C 0.340 177.650 177.300 0.017 0.000 1.175 72 P CA 0.313 63.428 63.100 0.024 0.000 0.761 72 P CB 0.575 32.291 31.700 0.026 0.000 0.794 73 T N -1.354 113.214 114.554 0.023 0.000 2.938 73 T HA 0.296 4.645 4.350 -0.001 0.000 0.285 73 T C 1.071 175.775 174.700 0.007 0.000 1.028 73 T CA -0.739 61.366 62.100 0.008 0.000 1.005 73 T CB 0.591 69.461 68.868 0.003 0.000 1.157 73 T HN -0.027 nan 8.240 nan 0.000 0.550 74 V N 1.017 120.926 119.914 -0.008 0.000 2.427 74 V HA -0.133 3.987 4.120 -0.001 0.000 0.248 74 V C 2.939 179.023 176.094 -0.016 0.000 1.051 74 V CA 2.389 64.683 62.300 -0.011 0.000 1.048 74 V CB -1.340 30.471 31.823 -0.020 0.000 0.666 74 V HN 1.090 nan 8.190 nan 0.000 0.456 75 T N 0.522 115.068 114.554 -0.014 0.000 2.708 75 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 75 T C 2.103 176.801 174.700 -0.004 0.000 1.037 75 T CA 1.727 63.819 62.100 -0.013 0.000 1.146 75 T CB -0.433 68.432 68.868 -0.005 0.000 0.865 75 T HN 0.578 nan 8.240 nan 0.000 0.435 76 A N 1.008 123.851 122.820 0.038 0.000 1.883 76 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 76 A C 2.600 180.166 177.584 -0.029 0.000 1.186 76 A CA 1.584 53.688 52.037 0.113 0.000 0.624 76 A CB -1.124 17.980 19.000 0.173 0.000 0.822 76 A HN 0.352 nan 8.150 nan 0.000 0.444 77 V N 0.121 120.018 119.914 -0.029 0.000 2.287 77 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 77 V C 2.563 178.571 176.094 -0.143 0.000 1.053 77 V CA 2.070 64.325 62.300 -0.074 0.000 1.027 77 V CB -0.799 31.008 31.823 -0.027 0.000 0.646 77 V HN 0.576 nan 8.190 nan 0.000 0.447 78 L N -0.419 120.739 121.223 -0.107 0.000 2.131 78 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 78 L C 2.588 179.354 176.870 -0.174 0.000 1.092 78 L CA 1.549 56.322 54.840 -0.110 0.000 0.759 78 L CB -0.561 41.458 42.059 -0.066 0.000 0.903 78 L HN 0.442 nan 8.230 nan 0.000 0.435 79 E N -0.160 119.894 120.200 -0.243 0.000 2.072 79 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 79 E C 2.255 178.495 176.600 -0.599 0.000 0.982 79 E CA 0.995 57.199 56.400 -0.328 0.000 0.803 79 E CB -0.312 29.253 29.700 -0.226 0.000 0.755 79 E HN 0.533 nan 8.360 nan 0.000 0.453 80 G N 1.447 109.667 108.800 -0.968 0.000 2.422 80 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 80 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 80 G C 1.504 176.191 174.900 -0.356 0.000 1.146 80 G CA 0.352 44.934 45.100 -0.863 0.000 0.769 80 G HN 0.064 nan 8.290 nan 0.000 0.547 81 L N 0.582 121.650 121.223 -0.258 0.000 2.141 81 L HA 0.087 4.426 4.340 -0.001 0.000 0.209 81 L C 2.603 179.401 176.870 -0.120 0.000 1.094 81 L CA 1.601 56.354 54.840 -0.145 0.000 0.763 81 L CB -0.582 41.413 42.059 -0.107 0.000 0.908 81 L HN 0.235 nan 8.230 nan 0.000 0.437 82 K N 0.204 120.520 120.400 -0.141 0.000 2.025 82 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 82 K C 1.971 178.523 176.600 -0.079 0.000 1.049 82 K CA 1.571 57.801 56.287 -0.095 0.000 0.933 82 K CB -0.384 32.061 32.500 -0.092 0.000 0.714 82 K HN 0.292 nan 8.250 nan 0.000 0.438 83 I N 0.711 121.219 120.570 -0.103 0.000 2.252 83 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 83 I C 2.363 178.452 176.117 -0.047 0.000 1.102 83 I CA 0.980 62.246 61.300 -0.056 0.000 1.385 83 I CB -0.280 37.698 38.000 -0.036 0.000 1.064 83 I HN 0.200 nan 8.210 nan 0.000 0.414 84 L N 1.173 122.356 121.223 -0.067 0.000 2.012 84 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 84 L C 2.686 179.537 176.870 -0.031 0.000 1.073 84 L CA 1.785 56.597 54.840 -0.047 0.000 0.748 84 L CB -0.325 41.698 42.059 -0.059 0.000 0.891 84 L HN 0.172 nan 8.230 nan 0.000 0.431 85 K N -0.288 120.090 120.400 -0.037 0.000 2.009 85 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 85 K C 1.631 178.222 176.600 -0.015 0.000 1.049 85 K CA 2.086 58.358 56.287 -0.024 0.000 0.929 85 K CB -0.209 32.274 32.500 -0.028 0.000 0.714 85 K HN 0.394 nan 8.250 nan 0.000 0.440 86 D N 0.391 120.780 120.400 -0.018 0.000 2.351 86 D HA -0.112 4.528 4.640 -0.001 0.000 0.216 86 D C 0.917 177.215 176.300 -0.003 0.000 0.968 86 D CA 0.789 54.783 54.000 -0.010 0.000 0.899 86 D CB -0.029 40.764 40.800 -0.011 0.000 0.907 86 D HN 0.314 nan 8.370 nan 0.000 0.514 87 N N 0.262 118.960 118.700 -0.003 0.000 2.171 87 N HA -0.051 4.688 4.740 -0.001 0.000 0.212 87 N C 0.002 175.518 175.510 0.011 0.000 1.184 87 N CA -0.065 52.988 53.050 0.004 0.000 0.888 87 N CB 0.547 39.035 38.487 0.003 0.000 1.038 87 N HN -0.024 nan 8.380 nan 0.000 0.517 88 N N 1.246 119.951 118.700 0.008 0.000 2.727 88 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 88 N C -1.211 174.317 175.510 0.029 0.000 1.048 88 N CA 0.313 53.373 53.050 0.017 0.000 0.714 88 N CB -1.315 37.184 38.487 0.022 0.000 0.959 88 N HN 0.008 nan 8.380 nan 0.000 0.544 89 S N 0.555 116.267 115.700 0.019 0.000 2.546 89 S HA 0.012 4.481 4.470 -0.001 0.000 0.290 89 S C 0.989 175.621 174.600 0.053 0.000 1.290 89 S CA 0.295 58.512 58.200 0.027 0.000 1.069 89 S CB 0.694 63.888 63.200 -0.009 0.000 0.846 89 S HN 0.504 nan 8.310 nan 0.000 0.495 90 D N 0.759 121.223 120.400 0.105 0.000 2.431 90 D HA 0.176 4.816 4.640 -0.001 0.000 0.213 90 D C -0.076 176.325 176.300 0.168 0.000 1.130 90 D CA -0.202 53.890 54.000 0.152 0.000 0.834 90 D CB -0.054 40.877 40.800 0.218 0.000 0.985 90 D HN 0.499 nan 8.370 nan 0.000 0.504 91 F N 0.238 120.095 119.950 -0.155 0.000 2.641 91 F HA 0.515 5.041 4.527 -0.001 0.000 0.308 91 F C -2.060 173.607 175.800 -0.222 0.000 1.105 91 F CA -1.072 56.701 58.000 -0.377 0.000 0.964 91 F CB 1.792 40.353 39.000 -0.731 0.000 1.294 91 F HN -0.309 nan 8.300 nan 0.000 0.442 92 V N 5.990 125.730 119.914 -0.290 0.000 2.604 92 V HA 0.528 4.647 4.120 -0.001 0.000 0.305 92 V C -0.472 175.261 176.094 -0.602 0.000 1.043 92 V CA -0.644 61.413 62.300 -0.403 0.000 0.888 92 V CB 2.021 33.762 31.823 -0.137 0.000 0.995 92 V HN 0.568 nan 8.190 nan 0.000 0.429 93 I N 3.688 123.958 120.570 -0.500 0.000 2.468 93 I HA 0.367 4.537 4.170 -0.001 0.000 0.284 93 I C 0.185 176.228 176.117 -0.123 0.000 1.038 93 I CA -0.299 60.795 61.300 -0.343 0.000 1.083 93 I CB 2.204 39.958 38.000 -0.410 0.000 1.223 93 I HN 0.704 nan 8.210 nan 0.000 0.443 94 S N 6.791 122.491 115.700 -0.001 0.000 2.562 94 S HA 0.707 5.177 4.470 -0.001 0.000 0.275 94 S C -0.720 173.935 174.600 0.092 0.000 1.281 94 S CA -0.625 57.622 58.200 0.078 0.000 1.045 94 S CB 1.983 65.336 63.200 0.255 0.000 0.962 94 S HN 0.492 nan 8.310 nan 0.000 0.503 95 L N 2.538 123.768 121.223 0.012 0.000 2.446 95 L HA 0.796 5.135 4.340 -0.001 0.000 0.268 95 L C 0.083 176.922 176.870 -0.052 0.000 0.975 95 L CA 1.094 55.943 54.840 0.014 0.000 0.848 95 L CB 0.947 43.005 42.059 -0.003 0.000 1.225 95 L HN 1.245 nan 8.230 nan 0.000 0.410 96 G N 2.594 111.362 108.800 -0.054 0.000 2.240 96 G HA2 0.318 4.277 3.960 -0.001 0.000 0.199 96 G HA3 0.318 4.277 3.960 -0.001 0.000 0.199 96 G C -0.251 174.559 174.900 -0.150 0.000 1.342 96 G CA -0.112 44.938 45.100 -0.083 0.000 1.145 96 G HN 0.984 nan 8.290 nan 0.000 0.477 97 G N -0.928 107.784 108.800 -0.147 0.000 2.630 97 G HA2 0.568 4.528 3.960 -0.001 0.000 0.223 97 G HA3 0.568 4.528 3.960 -0.001 0.000 0.223 97 G C 1.487 176.264 174.900 -0.206 0.000 1.434 97 G CA 0.802 45.858 45.100 -0.073 0.000 1.057 97 G HN 1.770 nan 8.290 nan 0.000 0.570 98 G N -0.334 108.488 108.800 0.037 0.000 2.442 98 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.219 98 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.219 98 G C 2.036 176.938 174.900 0.004 0.000 1.141 98 G CA 1.708 46.866 45.100 0.096 0.000 0.763 98 G HN 0.509 nan 8.290 nan 0.000 0.554 99 S N 1.874 117.558 115.700 -0.027 0.000 2.353 99 S HA -0.092 4.377 4.470 -0.001 0.000 0.222 99 S C 0.210 174.785 174.600 -0.041 0.000 1.035 99 S CA 1.680 59.870 58.200 -0.017 0.000 1.025 99 S CB -1.049 62.151 63.200 -0.000 0.000 0.902 99 S HN 0.310 nan 8.310 nan 0.000 0.440 100 P HA -0.112 nan 4.420 nan 0.000 0.215 100 P C 1.191 178.450 177.300 -0.068 0.000 1.153 100 P CA 1.199 64.223 63.100 -0.125 0.000 0.853 100 P CB -0.147 31.422 31.700 -0.219 0.000 0.788 101 H N -0.541 118.554 119.070 0.041 0.000 2.321 101 H HA -0.104 4.452 4.556 0.000 0.000 0.300 101 H C 1.677 177.026 175.328 0.035 0.000 1.087 101 H CA 1.289 57.360 56.048 0.039 0.000 1.319 101 H CB -1.181 28.613 29.762 0.054 0.000 1.379 101 H HN 0.202 nan 8.280 nan 0.000 0.501 102 D N 0.201 120.687 120.400 0.144 0.000 2.097 102 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 102 D C 2.412 178.750 176.300 0.063 0.000 0.989 102 D CA 0.971 55.025 54.000 0.091 0.000 0.827 102 D CB -0.573 40.262 40.800 0.058 0.000 0.966 102 D HN 0.265 nan 8.370 nan 0.000 0.456 103 C N 1.226 120.560 119.300 0.056 0.000 2.413 103 C HA -0.085 4.374 4.460 -0.001 0.000 0.276 103 C C 2.978 177.996 174.990 0.048 0.000 1.236 103 C CA 1.435 60.487 59.018 0.057 0.000 1.735 103 C CB -1.048 26.744 27.740 0.088 0.000 2.031 103 C HN 0.357 nan 8.230 nan 0.000 0.474 104 A N 0.112 122.965 122.820 0.056 0.000 1.902 104 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 104 A C 2.184 179.779 177.584 0.019 0.000 1.181 104 A CA 1.985 54.044 52.037 0.037 0.000 0.623 104 A CB -0.610 18.421 19.000 0.051 0.000 0.818 104 A HN 0.764 nan 8.150 nan 0.000 0.443 105 K N -0.363 120.058 120.400 0.034 0.000 2.063 105 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 105 K C 2.291 178.882 176.600 -0.014 0.000 1.048 105 K CA 1.214 57.508 56.287 0.013 0.000 0.928 105 K CB -0.325 32.191 32.500 0.027 0.000 0.713 105 K HN 0.454 nan 8.250 nan 0.000 0.442 106 A N 1.208 124.027 122.820 -0.002 0.000 1.898 106 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 106 A C 2.108 179.670 177.584 -0.037 0.000 1.181 106 A CA 1.207 53.235 52.037 -0.015 0.000 0.620 106 A CB -0.522 18.485 19.000 0.011 0.000 0.819 106 A HN 0.167 nan 8.150 nan 0.000 0.442 107 I N -0.242 120.308 120.570 -0.033 0.000 2.179 107 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 107 I C 2.989 179.071 176.117 -0.058 0.000 1.088 107 I CA 1.102 62.371 61.300 -0.052 0.000 1.357 107 I CB -0.360 37.605 38.000 -0.058 0.000 1.051 107 I HN 0.347 nan 8.210 nan 0.000 0.409 108 A N 0.561 123.350 122.820 -0.051 0.000 1.902 108 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 108 A C 2.249 179.781 177.584 -0.087 0.000 1.181 108 A CA 1.558 53.562 52.037 -0.054 0.000 0.623 108 A CB -0.790 18.189 19.000 -0.035 0.000 0.818 108 A HN 0.371 nan 8.150 nan 0.000 0.443 109 L N -0.156 120.997 121.223 -0.118 0.000 2.027 109 L HA -0.093 4.246 4.340 -0.001 0.000 0.206 109 L C 2.417 179.136 176.870 -0.251 0.000 1.074 109 L CA 1.860 56.574 54.840 -0.210 0.000 0.745 109 L CB -0.435 41.460 42.059 -0.273 0.000 0.898 109 L HN 0.162 nan 8.230 nan 0.000 0.433 110 V N -0.089 119.717 119.914 -0.180 0.000 2.427 110 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 110 V C 2.776 178.835 176.094 -0.059 0.000 1.051 110 V CA 1.354 63.595 62.300 -0.097 0.000 1.048 110 V CB -1.369 30.447 31.823 -0.013 0.000 0.666 110 V HN 0.579 nan 8.190 nan 0.000 0.456 111 A N 0.958 123.740 122.820 -0.062 0.000 1.948 111 A HA -0.264 4.056 4.320 -0.001 0.000 0.220 111 A C 2.420 179.981 177.584 -0.039 0.000 1.177 111 A CA 2.785 54.796 52.037 -0.043 0.000 0.636 111 A CB -0.784 18.191 19.000 -0.041 0.000 0.815 111 A HN 0.655 nan 8.150 nan 0.000 0.449 112 T N -4.346 110.171 114.554 -0.062 0.000 3.037 112 T HA 0.093 4.443 4.350 -0.001 0.000 0.252 112 T C 1.334 176.001 174.700 -0.054 0.000 1.073 112 T CA 0.716 62.781 62.100 -0.059 0.000 1.091 112 T CB -0.142 68.675 68.868 -0.085 0.000 0.935 112 T HN 0.405 nan 8.240 nan 0.000 0.488 113 N N 1.366 120.023 118.700 -0.072 0.000 2.325 113 N HA 0.195 4.934 4.740 -0.001 0.000 0.182 113 N C 0.958 176.521 175.510 0.088 0.000 1.088 113 N CA 0.568 53.609 53.050 -0.014 0.000 0.879 113 N CB 0.341 38.750 38.487 -0.131 0.000 0.983 113 N HN 0.642 nan 8.380 nan 0.000 0.471 114 G N 0.749 109.583 108.800 0.057 0.000 2.622 114 G HA2 0.027 3.987 3.960 -0.001 0.000 0.173 114 G HA3 0.027 3.987 3.960 -0.001 0.000 0.173 114 G C 0.397 175.376 174.900 0.131 0.000 0.190 114 G CA 0.566 45.712 45.100 0.077 0.000 1.082 114 G HN 0.622 nan 8.290 nan 0.000 0.505 115 G N 1.762 110.641 108.800 0.132 0.000 2.513 115 G HA2 0.511 4.470 3.960 -0.001 0.000 0.182 115 G HA3 0.511 4.470 3.960 -0.001 0.000 0.182 115 G C -0.898 174.062 174.900 0.100 0.000 1.190 115 G CA 0.050 45.212 45.100 0.104 0.000 0.987 115 G HN 0.855 nan 8.290 nan 0.000 0.479 116 E N -0.567 119.670 120.200 0.061 0.000 2.256 116 E HA 0.511 4.860 4.350 -0.001 0.000 0.267 116 E C 1.191 177.850 176.600 0.099 0.000 0.892 116 E CA -0.834 55.597 56.400 0.052 0.000 0.775 116 E CB 2.876 32.570 29.700 -0.011 0.000 1.207 116 E HN 0.189 nan 8.360 nan 0.000 0.420 117 V N 3.247 123.234 119.914 0.120 0.000 2.250 117 V HA -0.403 3.716 4.120 -0.001 0.000 0.253 117 V C 2.287 178.447 176.094 0.110 0.000 1.065 117 V CA 2.669 65.067 62.300 0.164 0.000 1.039 117 V CB -0.869 31.001 31.823 0.079 0.000 0.647 117 V HN 0.765 nan 8.190 nan 0.000 0.446 118 K N 0.299 120.705 120.400 0.011 0.000 2.160 118 K HA -0.271 4.048 4.320 -0.001 0.000 0.206 118 K C 1.559 178.091 176.600 -0.114 0.000 1.047 118 K CA 2.210 58.476 56.287 -0.035 0.000 0.930 118 K CB -0.647 31.826 32.500 -0.045 0.000 0.720 118 K HN 0.421 nan 8.250 nan 0.000 0.450 119 D N 0.448 120.690 120.400 -0.263 0.000 2.221 119 D HA -0.155 4.484 4.640 -0.001 0.000 0.204 119 D C 1.034 176.985 176.300 -0.582 0.000 0.982 119 D CA 1.191 54.895 54.000 -0.492 0.000 0.857 119 D CB -0.146 40.196 40.800 -0.764 0.000 0.934 119 D HN 0.471 nan 8.370 nan 0.000 0.475 120 Y N 0.554 120.858 120.300 0.006 0.000 2.468 120 Y HA 0.172 4.720 4.550 -0.002 0.000 0.268 120 Y C 0.797 176.703 175.900 0.010 0.000 1.177 120 Y CA -0.537 57.569 58.100 0.011 0.000 1.265 120 Y CB -0.288 38.182 38.460 0.015 0.000 1.103 120 Y HN -0.130 nan 8.280 nan 0.000 0.522 121 E N 1.109 121.348 120.200 0.065 0.000 2.376 121 E HA 0.388 4.737 4.350 -0.001 0.000 0.266 121 E C 0.718 177.343 176.600 0.042 0.000 1.009 121 E CA 0.849 57.279 56.400 0.051 0.000 0.902 121 E CB 0.187 29.898 29.700 0.019 0.000 0.972 121 E HN 0.472 nan 8.360 nan 0.000 0.439 122 G N 3.325 112.155 108.800 0.051 0.000 2.306 122 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.262 122 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.262 122 G C -0.875 174.056 174.900 0.050 0.000 1.263 122 G CA -0.457 44.669 45.100 0.044 0.000 1.088 122 G HN 0.579 nan 8.290 nan 0.000 0.489 123 I N 1.601 122.195 120.570 0.039 0.000 2.339 123 I HA 0.312 4.481 4.170 -0.001 0.000 0.290 123 I C -0.314 175.810 176.117 0.011 0.000 0.994 123 I CA -0.334 60.981 61.300 0.026 0.000 1.191 123 I CB 1.457 39.474 38.000 0.028 0.000 1.343 123 I HN 0.507 nan 8.210 nan 0.000 0.458 124 D N 5.680 126.068 120.400 -0.021 0.000 2.810 124 D HA -0.170 4.470 4.640 -0.001 0.000 0.224 124 D C 0.883 177.194 176.300 0.017 0.000 1.222 124 D CA 0.660 54.629 54.000 -0.052 0.000 0.698 124 D CB -0.274 40.472 40.800 -0.091 0.000 0.961 124 D HN 0.513 nan 8.370 nan 0.000 0.403 125 K N -0.573 119.882 120.400 0.091 0.000 2.262 125 K HA -0.001 4.318 4.320 -0.001 0.000 0.200 125 K C 1.082 177.841 176.600 0.265 0.000 1.049 125 K CA 0.244 56.622 56.287 0.152 0.000 0.979 125 K CB 0.171 32.767 32.500 0.159 0.000 0.773 125 K HN 0.449 nan 8.250 nan 0.000 0.474 126 S N 1.031 116.909 115.700 0.296 0.000 2.549 126 S HA 0.194 4.663 4.470 -0.001 0.000 0.279 126 S C 0.785 175.546 174.600 0.267 0.000 1.321 126 S CA -0.365 58.007 58.200 0.287 0.000 1.054 126 S CB 1.457 64.719 63.200 0.103 0.000 0.899 126 S HN -0.127 nan 8.310 nan 0.000 0.497 127 K N 1.279 121.807 120.400 0.214 0.000 2.262 127 K HA 0.336 4.655 4.320 -0.001 0.000 0.200 127 K C -0.041 176.648 176.600 0.148 0.000 1.049 127 K CA 0.938 57.328 56.287 0.171 0.000 0.979 127 K CB 0.024 32.592 32.500 0.113 0.000 0.773 127 K HN 0.487 nan 8.250 nan 0.000 0.474 128 K N -0.469 119.935 120.400 0.007 0.000 2.395 128 K HA 0.410 4.729 4.320 -0.001 0.000 0.247 128 K C -2.824 173.395 176.600 -0.636 0.000 0.973 128 K CA -2.669 53.491 56.287 -0.211 0.000 0.828 128 K CB 1.376 33.805 32.500 -0.119 0.000 1.272 128 K HN -0.338 nan 8.250 nan 0.000 0.439 129 P HA 0.026 nan 4.420 nan 0.000 0.267 129 P C -0.966 176.122 177.300 -0.354 0.000 1.200 129 P CA 0.004 62.683 63.100 -0.701 0.000 0.772 129 P CB 0.607 32.097 31.700 -0.348 0.000 0.855 130 A N 3.034 125.709 122.820 -0.242 0.000 2.366 130 A HA 0.219 4.539 4.320 -0.001 0.000 0.250 130 A C 0.029 177.560 177.584 -0.089 0.000 1.099 130 A CA -0.229 51.723 52.037 -0.141 0.000 0.794 130 A CB -0.351 18.595 19.000 -0.090 0.000 1.056 130 A HN 0.582 nan 8.150 nan 0.000 0.499 131 L N 1.777 122.966 121.223 -0.056 0.000 2.485 131 L HA 0.260 4.599 4.340 -0.001 0.000 0.275 131 L C -1.752 175.127 176.870 0.015 0.000 1.207 131 L CA -1.070 53.763 54.840 -0.011 0.000 0.855 131 L CB -0.070 41.987 42.059 -0.004 0.000 1.114 131 L HN 0.490 nan 8.230 nan 0.000 0.485 132 P HA -0.022 nan 4.420 nan 0.000 0.261 132 P C -1.145 176.240 177.300 0.141 0.000 1.173 132 P CA 0.100 63.229 63.100 0.049 0.000 0.760 132 P CB 0.550 32.250 31.700 0.001 0.000 0.783 133 L N 4.312 125.623 121.223 0.145 0.000 2.410 133 L HA 0.634 4.973 4.340 -0.001 0.000 0.270 133 L C -0.803 176.201 176.870 0.223 0.000 0.983 133 L CA -1.009 53.934 54.840 0.172 0.000 0.822 133 L CB 2.040 44.138 42.059 0.064 0.000 1.285 133 L HN 0.345 nan 8.230 nan 0.000 0.409 134 M N 3.842 123.591 119.600 0.249 0.000 2.243 134 M HA 0.590 5.069 4.480 -0.001 0.000 0.324 134 M C -1.294 175.059 176.300 0.087 0.000 1.031 134 M CA -0.067 55.358 55.300 0.208 0.000 0.949 134 M CB 1.629 34.434 32.600 0.343 0.000 1.615 134 M HN 0.688 nan 8.290 nan 0.000 0.430 135 S N 6.255 121.996 115.700 0.068 0.000 2.474 135 S HA 0.573 5.042 4.470 -0.001 0.000 0.321 135 S C -0.581 174.045 174.600 0.043 0.000 1.080 135 S CA -0.626 57.596 58.200 0.036 0.000 1.106 135 S CB 0.622 63.749 63.200 -0.122 0.000 0.984 135 S HN 0.679 nan 8.310 nan 0.000 0.464 136 I N 3.657 124.312 120.570 0.142 0.000 2.330 136 I HA 0.287 4.456 4.170 -0.001 0.000 0.286 136 I C 0.017 176.286 176.117 0.252 0.000 1.025 136 I CA -0.648 60.733 61.300 0.135 0.000 1.197 136 I CB 0.888 38.943 38.000 0.092 0.000 1.358 136 I HN 0.420 nan 8.210 nan 0.000 0.467 137 N N 3.768 122.583 118.700 0.193 0.000 2.472 137 N HA 0.229 4.969 4.740 -0.001 0.000 0.277 137 N C 0.698 176.309 175.510 0.170 0.000 1.081 137 N CA -0.116 53.099 53.050 0.274 0.000 0.973 137 N CB 1.068 39.673 38.487 0.196 0.000 1.105 137 N HN 0.664 nan 8.380 nan 0.000 0.470 138 T N -1.881 112.769 114.554 0.161 0.000 3.043 138 T HA 0.181 4.531 4.350 -0.001 0.000 0.272 138 T C 0.293 175.046 174.700 0.089 0.000 0.990 138 T CA -0.095 62.063 62.100 0.096 0.000 0.897 138 T CB -0.554 68.354 68.868 0.067 0.000 1.111 138 T HN 0.492 nan 8.240 nan 0.000 0.529 139 T N -0.426 114.200 114.554 0.119 0.000 2.924 139 T HA 0.788 5.137 4.350 -0.001 0.000 0.291 139 T C -0.433 174.343 174.700 0.127 0.000 1.045 139 T CA -0.743 61.420 62.100 0.106 0.000 1.015 139 T CB 1.954 70.886 68.868 0.106 0.000 1.103 139 T HN 0.289 nan 8.240 nan 0.000 0.496 140 A N 0.350 123.237 122.820 0.111 0.000 2.937 140 A HA 0.767 5.086 4.320 -0.001 0.000 0.338 140 A C 0.955 178.620 177.584 0.135 0.000 1.273 140 A CA -0.082 52.029 52.037 0.124 0.000 0.937 140 A CB -0.710 18.350 19.000 0.099 0.000 1.133 140 A HN 1.548 nan 8.150 nan 0.000 0.491 141 G N -0.655 108.253 108.800 0.179 0.000 4.320 141 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.150 141 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.150 141 G C 1.017 176.108 174.900 0.319 0.000 0.889 141 G CA 0.846 46.059 45.100 0.189 0.000 0.877 141 G HN 0.349 nan 8.290 nan 0.000 0.425 142 T N 0.953 115.714 114.554 0.346 0.000 2.809 142 T HA 0.343 4.692 4.350 -0.001 0.000 0.260 142 T C 2.074 177.046 174.700 0.454 0.000 1.039 142 T CA 2.306 64.675 62.100 0.449 0.000 1.141 142 T CB -0.283 68.791 68.868 0.343 0.000 0.869 142 T HN 1.563 nan 8.240 nan 0.000 0.437 143 A N 0.416 123.433 122.820 0.329 0.000 2.979 143 A HA -0.237 4.082 4.320 -0.001 0.000 0.260 143 A C 1.744 179.392 177.584 0.106 0.000 1.282 143 A CA 1.379 53.537 52.037 0.202 0.000 0.971 143 A CB -2.422 16.703 19.000 0.209 0.000 1.124 143 A HN 0.458 nan 8.150 nan 0.000 0.826 144 S N 0.320 116.133 115.700 0.187 0.000 2.500 144 S HA -0.128 4.341 4.470 -0.001 0.000 0.239 144 S C 1.750 176.293 174.600 -0.096 0.000 0.989 144 S CA 1.191 59.468 58.200 0.128 0.000 0.951 144 S CB -0.263 63.102 63.200 0.276 0.000 0.759 144 S HN 0.958 nan 8.310 nan 0.000 0.523 145 E N 1.340 121.367 120.200 -0.289 0.000 2.478 145 E HA -0.122 4.228 4.350 -0.001 0.000 0.198 145 E C 1.197 177.718 176.600 -0.132 0.000 1.046 145 E CA 0.655 56.815 56.400 -0.400 0.000 0.870 145 E CB -0.306 29.148 29.700 -0.410 0.000 0.818 145 E HN 0.710 nan 8.360 nan 0.000 0.527 146 M N -0.461 119.062 119.600 -0.128 0.000 2.289 146 M HA 0.252 4.732 4.480 -0.001 0.000 0.335 146 M C 0.305 176.439 176.300 -0.277 0.000 0.961 146 M CA -0.126 55.083 55.300 -0.152 0.000 1.018 146 M CB 0.593 33.063 32.600 -0.218 0.000 1.678 146 M HN -0.098 nan 8.290 nan 0.000 0.589 147 T N -0.229 114.146 114.554 -0.298 0.000 2.902 147 T HA 0.636 4.986 4.350 -0.001 0.000 0.280 147 T C 0.575 175.026 174.700 -0.414 0.000 0.992 147 T CA -0.679 61.138 62.100 -0.472 0.000 1.015 147 T CB 1.194 69.787 68.868 -0.459 0.000 1.044 147 T HN 0.493 nan 8.240 nan 0.000 0.520 148 R N -0.102 120.002 120.500 -0.659 0.000 2.568 148 R HA 0.409 4.748 4.340 -0.001 0.000 0.288 148 R C -1.014 175.072 176.300 -0.357 0.000 1.077 148 R CA -0.543 55.257 56.100 -0.501 0.000 1.102 148 R CB -1.122 28.779 30.300 -0.664 0.000 1.278 148 R HN 0.415 nan 8.270 nan 0.000 0.560 149 F N -0.163 119.713 119.950 -0.125 0.000 2.458 149 F HA 0.557 5.086 4.527 0.003 0.000 0.330 149 F C 0.087 175.872 175.800 -0.025 0.000 1.082 149 F CA -2.346 55.619 58.000 -0.058 0.000 0.995 149 F CB 1.668 40.668 39.000 -0.000 0.000 1.170 149 F HN 0.048 nan 8.300 nan 0.000 0.478 150 C N 5.714 125.133 119.300 0.199 0.000 2.679 150 C HA 0.675 5.135 4.460 -0.001 0.000 0.354 150 C C -0.955 174.074 174.990 0.065 0.000 1.067 150 C CA -0.679 58.402 59.018 0.105 0.000 1.317 150 C CB -0.822 26.959 27.740 0.068 0.000 1.843 150 C HN 0.694 nan 8.230 nan 0.000 0.459 151 I N 6.964 127.551 120.570 0.029 0.000 2.354 151 I HA 0.466 4.635 4.170 -0.001 0.000 0.286 151 I C -0.615 175.488 176.117 -0.024 0.000 1.007 151 I CA -0.286 60.998 61.300 -0.027 0.000 1.167 151 I CB 1.192 39.124 38.000 -0.113 0.000 1.320 151 I HN 0.436 nan 8.210 nan 0.000 0.458 152 I N 5.066 125.629 120.570 -0.011 0.000 2.530 152 I HA 0.333 4.503 4.170 -0.001 0.000 0.297 152 I C 0.300 176.407 176.117 -0.018 0.000 1.011 152 I CA -0.172 61.125 61.300 -0.006 0.000 1.107 152 I CB 2.222 40.230 38.000 0.012 0.000 1.285 152 I HN 0.387 nan 8.210 nan 0.000 0.436 153 T N 4.153 118.696 114.554 -0.017 0.000 2.799 153 T HA 0.177 4.526 4.350 -0.001 0.000 0.286 153 T C -0.474 174.208 174.700 -0.029 0.000 0.973 153 T CA -0.375 61.711 62.100 -0.023 0.000 1.035 153 T CB 0.559 69.418 68.868 -0.015 0.000 0.932 153 T HN 0.415 nan 8.240 nan 0.000 0.469 154 D N 2.796 123.170 120.400 -0.042 0.000 2.365 154 D HA 0.107 4.746 4.640 -0.001 0.000 0.237 154 D C 0.759 176.993 176.300 -0.110 0.000 1.190 154 D CA -0.315 53.645 54.000 -0.066 0.000 0.867 154 D CB 1.137 41.897 40.800 -0.067 0.000 1.050 154 D HN 0.463 nan 8.370 nan 0.000 0.491 155 E N 2.480 122.609 120.200 -0.117 0.000 2.072 155 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 155 E C 2.060 178.415 176.600 -0.410 0.000 0.985 155 E CA 0.679 56.978 56.400 -0.169 0.000 0.801 155 E CB -0.274 29.370 29.700 -0.094 0.000 0.750 155 E HN 0.317 nan 8.360 nan 0.000 0.452 156 V N 1.237 120.966 119.914 -0.308 0.000 2.237 156 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 156 V C 2.188 178.005 176.094 -0.463 0.000 1.046 156 V CA 2.232 64.327 62.300 -0.341 0.000 1.007 156 V CB -0.529 31.192 31.823 -0.170 0.000 0.638 156 V HN 0.187 nan 8.190 nan 0.000 0.445 157 R N -1.752 118.577 120.500 -0.284 0.000 2.236 157 R HA 0.027 4.366 4.340 -0.001 0.000 0.208 157 R C 0.359 176.596 176.300 -0.105 0.000 1.036 157 R CA 0.460 56.464 56.100 -0.161 0.000 1.001 157 R CB -0.143 30.111 30.300 -0.076 0.000 0.896 157 R HN 0.600 nan 8.270 nan 0.000 0.464 158 H N -1.298 117.738 119.070 -0.057 0.000 2.882 158 H HA -0.098 4.457 4.556 -0.001 0.000 0.314 158 H C -1.079 174.193 175.328 -0.093 0.000 1.270 158 H CA 0.669 56.670 56.048 -0.079 0.000 1.165 158 H CB -2.108 27.601 29.762 -0.089 0.000 1.436 158 H HN -0.026 nan 8.280 nan 0.000 0.431 159 V N 0.446 120.350 119.914 -0.017 0.000 2.789 159 V HA 0.301 4.420 4.120 -0.001 0.000 0.311 159 V C 0.547 176.615 176.094 -0.043 0.000 1.073 159 V CA -0.991 61.281 62.300 -0.047 0.000 0.921 159 V CB 2.894 34.692 31.823 -0.042 0.000 1.009 159 V HN 0.109 nan 8.190 nan 0.000 0.426 160 K N 4.172 124.542 120.400 -0.049 0.000 2.227 160 K HA 0.659 4.978 4.320 -0.001 0.000 0.280 160 K C -0.882 175.696 176.600 -0.036 0.000 1.041 160 K CA -0.286 55.973 56.287 -0.047 0.000 0.905 160 K CB 1.234 33.695 32.500 -0.066 0.000 1.068 160 K HN 0.596 nan 8.250 nan 0.000 0.470 161 M N 2.471 122.054 119.600 -0.029 0.000 2.167 161 M HA 0.340 4.820 4.480 -0.001 0.000 0.333 161 M C -0.458 175.837 176.300 -0.008 0.000 1.030 161 M CA -0.734 54.560 55.300 -0.010 0.000 0.963 161 M CB 1.972 34.573 32.600 0.002 0.000 1.589 161 M HN 0.539 nan 8.290 nan 0.000 0.431 162 A N 5.058 127.877 122.820 -0.002 0.000 2.252 162 A HA 0.688 5.008 4.320 -0.001 0.000 0.309 162 A C -0.426 177.184 177.584 0.042 0.000 1.285 162 A CA -0.543 51.495 52.037 0.001 0.000 0.900 162 A CB 0.041 19.027 19.000 -0.024 0.000 1.157 162 A HN 0.914 nan 8.150 nan 0.000 0.536 163 I N 3.569 124.180 120.570 0.068 0.000 2.307 163 I HA 0.218 4.387 4.170 -0.001 0.000 0.289 163 I C -0.626 175.561 176.117 0.117 0.000 1.021 163 I CA -0.406 60.949 61.300 0.092 0.000 1.224 163 I CB 1.575 39.632 38.000 0.095 0.000 1.376 163 I HN 0.286 nan 8.210 nan 0.000 0.470 164 V N 5.809 125.787 119.914 0.107 0.000 2.294 164 V HA 0.377 4.496 4.120 -0.001 0.000 0.272 164 V C -0.486 175.595 176.094 -0.021 0.000 1.027 164 V CA -0.236 62.137 62.300 0.121 0.000 0.823 164 V CB 1.008 32.921 31.823 0.150 0.000 1.030 164 V HN 0.626 nan 8.190 nan 0.000 0.457 165 D N 3.712 124.050 120.400 -0.103 0.000 2.970 165 D HA 0.239 4.878 4.640 -0.001 0.000 0.230 165 D C 1.156 177.296 176.300 -0.265 0.000 1.276 165 D CA -0.655 53.245 54.000 -0.166 0.000 0.910 165 D CB 2.007 42.770 40.800 -0.062 0.000 1.590 165 D HN 0.452 nan 8.370 nan 0.000 0.551 166 R N 2.765 123.041 120.500 -0.373 0.000 2.249 166 R HA -0.107 4.233 4.340 -0.001 0.000 0.230 166 R C 0.643 176.869 176.300 -0.124 0.000 1.121 166 R CA 1.089 56.986 56.100 -0.339 0.000 0.997 166 R CB -0.516 29.642 30.300 -0.238 0.000 0.867 166 R HN 0.556 nan 8.270 nan 0.000 0.465 167 H N 0.750 119.749 119.070 -0.119 0.000 2.547 167 H HA 0.018 4.573 4.556 -0.001 0.000 0.272 167 H C 1.797 177.065 175.328 -0.100 0.000 0.989 167 H CA 0.756 56.746 56.048 -0.097 0.000 1.214 167 H CB 0.540 30.247 29.762 -0.092 0.000 1.389 167 H HN 0.208 nan 8.280 nan 0.000 0.577 168 V N -1.940 117.974 119.914 0.000 0.000 3.649 168 V HA 0.087 4.206 4.120 -0.001 0.000 0.275 168 V C 0.733 176.798 176.094 -0.050 0.000 1.281 168 V CA -0.050 62.233 62.300 -0.029 0.000 1.143 168 V CB -0.020 31.784 31.823 -0.031 0.000 0.892 168 V HN 0.037 nan 8.190 nan 0.000 0.441 169 T N 4.465 118.976 114.554 -0.072 0.000 2.829 169 T HA 0.248 4.598 4.350 -0.001 0.000 0.293 169 T C -2.197 172.491 174.700 -0.020 0.000 0.970 169 T CA -0.033 62.021 62.100 -0.077 0.000 1.168 169 T CB 0.686 69.510 68.868 -0.073 0.000 0.911 169 T HN 0.401 nan 8.240 nan 0.000 0.535 170 P HA 0.098 nan 4.420 nan 0.000 0.268 170 P C 1.089 178.436 177.300 0.078 0.000 1.208 170 P CA -0.296 62.826 63.100 0.036 0.000 0.777 170 P CB 0.461 32.177 31.700 0.027 0.000 0.875 171 M N 0.720 120.383 119.600 0.105 0.000 2.200 171 M HA 0.023 4.502 4.480 -0.001 0.000 0.265 171 M C 0.275 176.758 176.300 0.306 0.000 1.066 171 M CA 1.420 56.815 55.300 0.157 0.000 1.127 171 M CB -0.352 32.326 32.600 0.130 0.000 1.379 171 M HN 0.061 nan 8.290 nan 0.000 0.420 172 V N 0.208 120.252 119.914 0.217 0.000 2.733 172 V HA 0.349 4.468 4.120 -0.001 0.000 0.306 172 V C -0.358 175.809 176.094 0.122 0.000 1.084 172 V CA -1.126 61.283 62.300 0.182 0.000 0.905 172 V CB 2.017 33.940 31.823 0.166 0.000 1.010 172 V HN 0.367 nan 8.190 nan 0.000 0.424 173 S N 3.497 119.256 115.700 0.098 0.000 2.549 173 S HA 0.901 5.370 4.470 -0.001 0.000 0.297 173 S C -0.909 173.706 174.600 0.026 0.000 1.115 173 S CA -0.705 57.537 58.200 0.069 0.000 1.059 173 S CB 2.031 65.317 63.200 0.144 0.000 1.046 173 S HN 0.567 nan 8.310 nan 0.000 0.506 174 V N 2.716 122.639 119.914 0.014 0.000 2.525 174 V HA 0.509 4.629 4.120 -0.001 0.000 0.299 174 V C -0.847 175.236 176.094 -0.018 0.000 1.034 174 V CA -0.761 61.533 62.300 -0.010 0.000 0.863 174 V CB 1.742 33.578 31.823 0.021 0.000 0.999 174 V HN 0.983 nan 8.190 nan 0.000 0.423 175 N N 3.023 121.674 118.700 -0.080 0.000 2.804 175 N HA 0.217 4.956 4.740 -0.001 0.000 0.251 175 N C -1.352 174.096 175.510 -0.103 0.000 1.250 175 N CA -0.310 52.688 53.050 -0.086 0.000 0.820 175 N CB 1.416 39.806 38.487 -0.162 0.000 1.156 175 N HN 0.696 nan 8.380 nan 0.000 0.512 176 D N 2.315 122.690 120.400 -0.043 0.000 2.373 176 D HA 0.202 4.841 4.640 -0.001 0.000 0.227 176 D C -1.340 174.953 176.300 -0.012 0.000 1.091 176 D CA -1.961 52.020 54.000 -0.032 0.000 0.840 176 D CB 1.930 42.724 40.800 -0.010 0.000 1.060 176 D HN 0.199 nan 8.370 nan 0.000 0.502 177 P HA -0.166 nan 4.420 nan 0.000 0.221 177 P C 1.682 178.993 177.300 0.017 0.000 1.145 177 P CA 0.156 63.261 63.100 0.008 0.000 0.795 177 P CB 0.612 32.322 31.700 0.016 0.000 0.775 178 L N -0.984 120.247 121.223 0.014 0.000 2.127 178 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 178 L C 2.192 179.073 176.870 0.020 0.000 1.089 178 L CA 1.652 56.502 54.840 0.017 0.000 0.757 178 L CB -1.507 40.560 42.059 0.014 0.000 0.899 178 L HN -0.066 nan 8.230 nan 0.000 0.434 179 L N -1.857 119.379 121.223 0.022 0.000 2.591 179 L HA 0.048 4.388 4.340 -0.001 0.000 0.228 179 L C 1.867 178.756 176.870 0.032 0.000 1.133 179 L CA 0.978 55.834 54.840 0.027 0.000 0.880 179 L CB -0.456 41.622 42.059 0.032 0.000 1.033 179 L HN 0.257 nan 8.230 nan 0.000 0.450 180 M N -2.867 116.751 119.600 0.031 0.000 2.414 180 M HA 0.042 4.521 4.480 -0.001 0.000 0.251 180 M C 1.901 178.217 176.300 0.028 0.000 1.116 180 M CA 0.125 55.445 55.300 0.034 0.000 1.056 180 M CB 0.302 32.926 32.600 0.040 0.000 1.388 180 M HN -0.065 nan 8.290 nan 0.000 0.487 181 V N 0.841 120.769 119.914 0.024 0.000 2.324 181 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 181 V C 2.440 178.543 176.094 0.016 0.000 1.060 181 V CA 2.375 64.687 62.300 0.020 0.000 1.042 181 V CB -1.410 30.424 31.823 0.018 0.000 0.650 181 V HN 0.657 nan 8.190 nan 0.000 0.450 182 G N -1.427 107.382 108.800 0.015 0.000 2.559 182 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.216 182 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.216 182 G C 0.791 175.692 174.900 0.003 0.000 1.126 182 G CA -0.171 44.935 45.100 0.010 0.000 0.778 182 G HN 0.421 nan 8.290 nan 0.000 0.543 183 M N 2.535 122.138 119.600 0.006 0.000 2.390 183 M HA 0.094 4.573 4.480 -0.001 0.000 0.353 183 M C -1.711 174.582 176.300 -0.012 0.000 1.623 183 M CA -0.896 54.402 55.300 -0.003 0.000 1.065 183 M CB 0.755 33.361 32.600 0.010 0.000 2.025 183 M HN -0.002 nan 8.290 nan 0.000 0.461 184 P HA 0.006 nan 4.420 nan 0.000 0.271 184 P C -0.020 177.266 177.300 -0.023 0.000 1.233 184 P CA -0.104 62.978 63.100 -0.031 0.000 0.789 184 P CB 0.596 32.265 31.700 -0.052 0.000 0.951 185 K N 1.270 121.659 120.400 -0.019 0.000 2.089 185 K HA -0.180 4.140 4.320 -0.001 0.000 0.210 185 K C 2.100 178.690 176.600 -0.017 0.000 1.048 185 K CA 2.266 58.545 56.287 -0.014 0.000 0.926 185 K CB -1.095 31.398 32.500 -0.012 0.000 0.714 185 K HN 0.650 nan 8.250 nan 0.000 0.448 186 G N 1.360 110.144 108.800 -0.027 0.000 2.418 186 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 186 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 186 G C 1.502 176.385 174.900 -0.028 0.000 1.158 186 G CA 0.594 45.676 45.100 -0.031 0.000 0.771 186 G HN 0.268 nan 8.290 nan 0.000 0.545 187 L N 0.321 121.525 121.223 -0.032 0.000 2.056 187 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 187 L C 3.178 180.047 176.870 -0.001 0.000 1.078 187 L CA 1.614 56.441 54.840 -0.022 0.000 0.749 187 L CB -0.484 41.555 42.059 -0.033 0.000 0.901 187 L HN 0.229 nan 8.230 nan 0.000 0.433 188 T N -0.112 114.442 114.554 0.000 0.000 2.684 188 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 188 T C 1.871 176.578 174.700 0.013 0.000 1.036 188 T CA 1.458 63.566 62.100 0.013 0.000 1.148 188 T CB -0.279 68.596 68.868 0.012 0.000 0.863 188 T HN 0.499 nan 8.240 nan 0.000 0.436 189 A N 1.336 124.157 122.820 0.002 0.000 1.902 189 A HA 0.168 4.487 4.320 -0.001 0.000 0.217 189 A C 2.637 180.216 177.584 -0.008 0.000 1.181 189 A CA 1.893 53.928 52.037 -0.003 0.000 0.623 189 A CB -1.124 17.869 19.000 -0.011 0.000 0.818 189 A HN 0.514 nan 8.150 nan 0.000 0.443 190 A N -0.286 122.527 122.820 -0.012 0.000 1.855 190 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 190 A C 2.469 180.047 177.584 -0.009 0.000 1.191 190 A CA 2.588 54.612 52.037 -0.020 0.000 0.613 190 A CB -1.444 17.545 19.000 -0.019 0.000 0.829 190 A HN 0.786 nan 8.150 nan 0.000 0.442 191 T N -2.788 111.778 114.554 0.020 0.000 2.915 191 T HA 0.067 4.416 4.350 -0.001 0.000 0.269 191 T C 1.833 176.555 174.700 0.036 0.000 1.071 191 T CA 1.503 63.632 62.100 0.050 0.000 1.132 191 T CB -0.694 68.223 68.868 0.082 0.000 0.878 191 T HN 0.403 nan 8.240 nan 0.000 0.479 192 G N 1.356 110.174 108.800 0.029 0.000 2.408 192 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.217 192 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.217 192 G C 1.598 176.505 174.900 0.011 0.000 1.150 192 G CA 0.732 45.851 45.100 0.033 0.000 0.776 192 G HN 0.358 nan 8.290 nan 0.000 0.542 193 M N 0.773 120.365 119.600 -0.014 0.000 2.319 193 M HA 0.038 4.517 4.480 -0.001 0.000 0.265 193 M C 1.942 178.190 176.300 -0.087 0.000 1.068 193 M CA 0.894 56.174 55.300 -0.033 0.000 1.118 193 M CB -0.634 31.937 32.600 -0.049 0.000 1.395 193 M HN 0.206 nan 8.290 nan 0.000 0.435 194 D N 0.677 121.002 120.400 -0.126 0.000 2.117 194 D HA -0.060 4.579 4.640 -0.001 0.000 0.198 194 D C 1.886 177.873 176.300 -0.521 0.000 0.982 194 D CA 1.654 55.494 54.000 -0.267 0.000 0.828 194 D CB 0.203 40.928 40.800 -0.124 0.000 0.967 194 D HN 0.236 nan 8.370 nan 0.000 0.464 195 A N 0.048 122.730 122.820 -0.230 0.000 1.898 195 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 195 A C 2.175 179.761 177.584 0.003 0.000 1.181 195 A CA 1.221 53.214 52.037 -0.074 0.000 0.620 195 A CB -0.846 18.214 19.000 0.100 0.000 0.819 195 A HN 0.368 nan 8.150 nan 0.000 0.442 196 L N -0.168 121.073 121.223 0.029 0.000 2.083 196 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 196 L C 2.430 179.438 176.870 0.228 0.000 1.083 196 L CA 2.668 57.589 54.840 0.135 0.000 0.752 196 L CB -0.924 41.231 42.059 0.160 0.000 0.899 196 L HN 0.367 nan 8.230 nan 0.000 0.433 197 T N -1.518 113.092 114.554 0.094 0.000 2.746 197 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 197 T C 1.646 176.465 174.700 0.199 0.000 1.039 197 T CA 1.842 64.025 62.100 0.139 0.000 1.142 197 T CB -0.529 68.361 68.868 0.037 0.000 0.866 197 T HN 0.582 nan 8.240 nan 0.000 0.444 198 H N 0.751 119.877 119.070 0.094 0.000 2.353 198 H HA 0.042 4.599 4.556 0.001 0.000 0.300 198 H C 2.618 178.025 175.328 0.131 0.000 1.090 198 H CA 0.798 56.823 56.048 -0.039 0.000 1.327 198 H CB -0.111 29.588 29.762 -0.104 0.000 1.383 198 H HN 0.378 nan 8.280 nan 0.000 0.508 199 A N 1.068 124.046 122.820 0.264 0.000 1.845 199 A HA -0.183 4.136 4.320 -0.001 0.000 0.215 199 A C 2.022 179.692 177.584 0.142 0.000 1.195 199 A CA 1.457 53.587 52.037 0.156 0.000 0.616 199 A CB -0.985 18.027 19.000 0.019 0.000 0.832 199 A HN 0.273 nan 8.150 nan 0.000 0.443 200 F N 0.486 120.511 119.950 0.124 0.000 2.065 200 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 200 F C 2.623 178.517 175.800 0.157 0.000 1.112 200 F CA 2.120 60.196 58.000 0.128 0.000 1.212 200 F CB -0.365 38.682 39.000 0.079 0.000 0.975 200 F HN 0.324 nan 8.300 nan 0.000 0.476 201 E N -0.290 120.112 120.200 0.336 0.000 2.110 201 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 201 E C 2.394 179.117 176.600 0.206 0.000 0.988 201 E CA 1.019 57.557 56.400 0.230 0.000 0.804 201 E CB -0.415 29.385 29.700 0.167 0.000 0.745 201 E HN 0.398 nan 8.360 nan 0.000 0.458 202 A N 0.811 123.772 122.820 0.235 0.000 1.898 202 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 202 A C 1.987 179.696 177.584 0.208 0.000 1.181 202 A CA 1.155 53.328 52.037 0.227 0.000 0.620 202 A CB -0.677 18.484 19.000 0.269 0.000 0.819 202 A HN 0.319 nan 8.150 nan 0.000 0.442 203 Y N 0.898 121.255 120.300 0.095 0.000 2.373 203 Y HA -0.062 4.487 4.550 -0.001 0.000 0.293 203 Y C 2.381 178.322 175.900 0.069 0.000 1.129 203 Y CA 1.406 59.542 58.100 0.060 0.000 1.226 203 Y CB 0.035 38.500 38.460 0.009 0.000 1.000 203 Y HN 0.301 nan 8.280 nan 0.000 0.549 204 S N -1.269 114.515 115.700 0.139 0.000 2.528 204 S HA 0.002 4.471 4.470 -0.001 0.000 0.219 204 S C 0.880 175.488 174.600 0.014 0.000 0.985 204 S CA 0.333 58.573 58.200 0.066 0.000 0.914 204 S CB -0.243 63.040 63.200 0.138 0.000 0.776 204 S HN 0.313 nan 8.310 nan 0.000 0.526 205 S N 2.331 118.053 115.700 0.038 0.000 2.563 205 S HA 0.022 4.492 4.470 -0.001 0.000 0.284 205 S C 1.540 176.139 174.600 -0.001 0.000 1.331 205 S CA 0.310 58.531 58.200 0.034 0.000 1.047 205 S CB 0.678 63.922 63.200 0.074 0.000 0.859 205 S HN 0.532 nan 8.310 nan 0.000 0.514 206 T N 1.759 116.316 114.554 0.006 0.000 3.118 206 T HA 0.194 4.543 4.350 -0.001 0.000 0.260 206 T C 0.989 175.694 174.700 0.009 0.000 1.139 206 T CA 0.540 62.638 62.100 -0.003 0.000 1.085 206 T CB -0.133 68.736 68.868 0.001 0.000 0.934 206 T HN 0.673 nan 8.240 nan 0.000 0.518 207 A N 0.527 123.364 122.820 0.029 0.000 2.500 207 A HA 0.811 5.131 4.320 -0.001 0.000 0.267 207 A C 1.160 178.768 177.584 0.040 0.000 1.290 207 A CA -0.183 51.879 52.037 0.041 0.000 0.928 207 A CB -0.485 18.555 19.000 0.067 0.000 1.066 207 A HN 0.695 nan 8.150 nan 0.000 0.516 208 A N 0.562 123.391 122.820 0.015 0.000 2.466 208 A HA 0.527 4.847 4.320 -0.001 0.000 0.238 208 A C 0.782 178.372 177.584 0.011 0.000 1.074 208 A CA 0.873 52.914 52.037 0.008 0.000 0.774 208 A CB -0.121 18.837 19.000 -0.069 0.000 1.015 208 A HN 1.013 nan 8.150 nan 0.000 0.498 209 T N -1.388 113.187 114.554 0.035 0.000 2.865 209 T HA 0.635 4.985 4.350 -0.001 0.000 0.294 209 T C -2.486 172.234 174.700 0.034 0.000 1.119 209 T CA -1.482 60.638 62.100 0.032 0.000 1.007 209 T CB 1.528 70.428 68.868 0.054 0.000 1.225 209 T HN 0.190 nan 8.240 nan 0.000 0.515 210 P HA 0.033 nan 4.420 nan 0.000 0.216 210 P C 1.559 178.875 177.300 0.027 0.000 1.150 210 P CA 0.950 64.062 63.100 0.020 0.000 0.837 210 P CB -0.088 31.612 31.700 -0.001 0.000 0.786 211 I N -0.805 119.767 120.570 0.004 0.000 2.202 211 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 211 I C 2.383 178.551 176.117 0.084 0.000 1.091 211 I CA 2.145 63.430 61.300 -0.025 0.000 1.368 211 I CB -1.464 36.427 38.000 -0.181 0.000 1.058 211 I HN 0.100 nan 8.210 nan 0.000 0.410 212 T N -1.922 112.725 114.554 0.155 0.000 2.788 212 T HA -0.182 4.167 4.350 -0.001 0.000 0.268 212 T C 1.548 176.363 174.700 0.192 0.000 1.044 212 T CA 1.445 63.664 62.100 0.199 0.000 1.139 212 T CB -0.471 68.506 68.868 0.182 0.000 0.867 212 T HN 0.177 nan 8.240 nan 0.000 0.454 213 D N 2.137 122.645 120.400 0.180 0.000 2.104 213 D HA -0.016 4.624 4.640 -0.001 0.000 0.194 213 D C 2.520 178.952 176.300 0.220 0.000 0.994 213 D CA 1.681 55.858 54.000 0.295 0.000 0.830 213 D CB -0.796 40.145 40.800 0.235 0.000 0.959 213 D HN 0.566 nan 8.370 nan 0.000 0.452 214 A N 0.133 123.029 122.820 0.127 0.000 1.902 214 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 214 A C 2.566 180.190 177.584 0.067 0.000 1.181 214 A CA 1.551 53.631 52.037 0.072 0.000 0.623 214 A CB -0.926 18.098 19.000 0.040 0.000 0.818 214 A HN 0.382 nan 8.150 nan 0.000 0.443 215 C N -1.184 118.177 119.300 0.101 0.000 2.446 215 C HA 0.142 4.602 4.460 -0.001 0.000 0.277 215 C C 3.325 178.378 174.990 0.104 0.000 1.275 215 C CA 0.586 59.675 59.018 0.118 0.000 1.727 215 C CB -1.321 26.519 27.740 0.166 0.000 2.010 215 C HN 0.708 nan 8.230 nan 0.000 0.486 216 A N 0.317 123.207 122.820 0.116 0.000 1.877 216 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 216 A C 1.974 179.523 177.584 -0.058 0.000 1.186 216 A CA 1.577 53.662 52.037 0.080 0.000 0.620 216 A CB -0.614 18.483 19.000 0.162 0.000 0.822 216 A HN 0.437 nan 8.150 nan 0.000 0.443 217 L N -0.352 120.799 121.223 -0.120 0.000 2.046 217 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 217 L C 2.376 179.176 176.870 -0.116 0.000 1.077 217 L CA 2.320 57.025 54.840 -0.224 0.000 0.747 217 L CB -0.752 41.164 42.059 -0.237 0.000 0.896 217 L HN 0.428 nan 8.230 nan 0.000 0.432 218 K N -0.169 120.207 120.400 -0.040 0.000 2.097 218 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 218 K C 2.004 178.610 176.600 0.011 0.000 1.049 218 K CA 1.467 57.749 56.287 -0.008 0.000 0.933 218 K CB -0.360 32.156 32.500 0.027 0.000 0.717 218 K HN 0.235 nan 8.250 nan 0.000 0.442 219 A N 0.590 123.429 122.820 0.031 0.000 1.877 219 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 219 A C 2.408 180.000 177.584 0.013 0.000 1.186 219 A CA 2.015 54.089 52.037 0.061 0.000 0.620 219 A CB -1.196 17.866 19.000 0.102 0.000 0.822 219 A HN 0.410 nan 8.150 nan 0.000 0.443 220 A N -0.639 122.144 122.820 -0.063 0.000 1.883 220 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 220 A C 2.517 180.060 177.584 -0.069 0.000 1.186 220 A CA 2.411 54.378 52.037 -0.117 0.000 0.624 220 A CB -1.101 17.720 19.000 -0.298 0.000 0.822 220 A HN 0.644 nan 8.150 nan 0.000 0.444 221 S N -0.775 114.883 115.700 -0.070 0.000 2.359 221 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 221 S C 2.121 176.715 174.600 -0.010 0.000 1.035 221 S CA 1.953 60.127 58.200 -0.043 0.000 1.018 221 S CB -0.442 62.731 63.200 -0.046 0.000 0.876 221 S HN 0.533 nan 8.310 nan 0.000 0.448 222 M N 0.308 119.913 119.600 0.008 0.000 2.175 222 M HA 0.015 4.494 4.480 -0.001 0.000 0.264 222 M C 2.087 178.411 176.300 0.039 0.000 1.063 222 M CA 1.281 56.599 55.300 0.030 0.000 1.119 222 M CB -0.458 32.176 32.600 0.057 0.000 1.377 222 M HN 0.357 nan 8.290 nan 0.000 0.415 223 I N 0.201 120.795 120.570 0.041 0.000 2.202 223 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 223 I C 2.713 178.852 176.117 0.037 0.000 1.091 223 I CA 1.198 62.527 61.300 0.048 0.000 1.368 223 I CB -0.546 37.486 38.000 0.055 0.000 1.058 223 I HN 0.240 nan 8.210 nan 0.000 0.410 224 A N 0.695 123.531 122.820 0.026 0.000 1.978 224 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 224 A C 2.245 179.841 177.584 0.020 0.000 1.170 224 A CA 1.633 53.684 52.037 0.024 0.000 0.636 224 A CB -0.399 18.610 19.000 0.014 0.000 0.810 224 A HN 0.369 nan 8.150 nan 0.000 0.448 225 K N -1.030 119.381 120.400 0.017 0.000 2.305 225 K HA 0.063 4.383 4.320 -0.001 0.000 0.199 225 K C 0.827 177.440 176.600 0.021 0.000 1.047 225 K CA 0.878 57.174 56.287 0.016 0.000 0.976 225 K CB 0.086 32.593 32.500 0.011 0.000 0.765 225 K HN 0.456 nan 8.250 nan 0.000 0.474 226 N N -0.121 118.597 118.700 0.029 0.000 2.360 226 N HA -0.020 4.719 4.740 -0.001 0.000 0.211 226 N C 1.461 176.992 175.510 0.034 0.000 1.147 226 N CA 0.074 53.144 53.050 0.034 0.000 0.866 226 N CB 0.271 38.785 38.487 0.045 0.000 1.206 226 N HN -0.031 nan 8.380 nan 0.000 0.478 227 L N 2.872 124.116 121.223 0.036 0.000 1.990 227 L HA -0.119 4.220 4.340 -0.001 0.000 0.213 227 L C 2.180 179.064 176.870 0.024 0.000 1.072 227 L CA 1.967 56.827 54.840 0.034 0.000 0.755 227 L CB -0.527 41.553 42.059 0.035 0.000 0.889 227 L HN -0.091 nan 8.230 nan 0.000 0.432 228 K N -0.840 119.572 120.400 0.020 0.000 2.063 228 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 228 K C 1.992 178.600 176.600 0.014 0.000 1.048 228 K CA 1.983 58.279 56.287 0.014 0.000 0.928 228 K CB -0.609 31.899 32.500 0.012 0.000 0.713 228 K HN 0.487 nan 8.250 nan 0.000 0.442 229 T N 0.814 115.378 114.554 0.017 0.000 2.708 229 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 229 T C 1.858 176.568 174.700 0.018 0.000 1.037 229 T CA 1.523 63.632 62.100 0.017 0.000 1.146 229 T CB -0.259 68.620 68.868 0.019 0.000 0.865 229 T HN 0.348 nan 8.240 nan 0.000 0.435 230 A N 0.365 123.199 122.820 0.023 0.000 1.972 230 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 230 A C 2.655 180.250 177.584 0.018 0.000 1.169 230 A CA 1.405 53.457 52.037 0.024 0.000 0.635 230 A CB -1.219 17.800 19.000 0.032 0.000 0.810 230 A HN 0.635 nan 8.150 nan 0.000 0.446 231 C N -0.592 118.717 119.300 0.014 0.000 2.466 231 C HA -0.033 4.426 4.460 -0.001 0.000 0.278 231 C C 2.264 177.258 174.990 0.005 0.000 1.288 231 C CA 0.883 59.906 59.018 0.008 0.000 1.722 231 C CB -0.974 26.770 27.740 0.006 0.000 2.017 231 C HN 0.601 nan 8.230 nan 0.000 0.488 232 D N 0.371 120.775 120.400 0.007 0.000 2.219 232 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 232 D C 0.574 176.878 176.300 0.005 0.000 0.970 232 D CA 1.428 55.431 54.000 0.005 0.000 0.851 232 D CB -0.308 40.496 40.800 0.005 0.000 0.943 232 D HN 0.500 nan 8.370 nan 0.000 0.488 233 N N -0.894 117.811 118.700 0.008 0.000 2.664 233 N HA 0.182 4.922 4.740 -0.001 0.000 0.268 233 N C 0.539 176.056 175.510 0.012 0.000 1.222 233 N CA -0.235 52.820 53.050 0.009 0.000 0.805 233 N CB 1.144 39.637 38.487 0.009 0.000 1.399 233 N HN -0.123 nan 8.380 nan 0.000 0.547 234 G N 1.436 110.242 108.800 0.010 0.000 2.708 234 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.210 234 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.210 234 G C 1.054 175.963 174.900 0.015 0.000 1.141 234 G CA 0.522 45.630 45.100 0.013 0.000 0.788 234 G HN 0.405 nan 8.290 nan 0.000 0.531 235 K N 0.384 120.792 120.400 0.013 0.000 2.400 235 K HA 0.080 4.400 4.320 -0.001 0.000 0.194 235 K C 0.672 177.282 176.600 0.016 0.000 1.033 235 K CA -0.196 56.099 56.287 0.014 0.000 1.021 235 K CB 0.302 32.809 32.500 0.011 0.000 0.808 235 K HN 0.108 nan 8.250 nan 0.000 0.505 236 D N 1.120 121.531 120.400 0.018 0.000 2.398 236 D HA -0.052 4.588 4.640 -0.001 0.000 0.250 236 D C 0.882 177.198 176.300 0.026 0.000 1.287 236 D CA 0.134 54.146 54.000 0.020 0.000 0.992 236 D CB 0.403 41.215 40.800 0.020 0.000 1.071 236 D HN -0.096 nan 8.370 nan 0.000 0.514 237 M N 4.306 123.921 119.600 0.026 0.000 2.080 237 M HA -0.108 4.371 4.480 -0.001 0.000 0.260 237 M C -0.722 175.602 176.300 0.040 0.000 1.068 237 M CA 1.346 56.664 55.300 0.031 0.000 1.109 237 M CB -2.133 30.484 32.600 0.028 0.000 1.342 237 M HN 0.288 nan 8.290 nan 0.000 0.405 238 P HA -0.122 nan 4.420 nan 0.000 0.215 238 P C 1.371 178.702 177.300 0.052 0.000 1.157 238 P CA 2.206 65.332 63.100 0.043 0.000 0.874 238 P CB -0.187 31.530 31.700 0.030 0.000 0.790 239 A N -0.452 122.394 122.820 0.043 0.000 1.877 239 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 239 A C 2.247 179.866 177.584 0.058 0.000 1.186 239 A CA 1.457 53.522 52.037 0.047 0.000 0.620 239 A CB -0.945 18.077 19.000 0.036 0.000 0.822 239 A HN -0.018 nan 8.150 nan 0.000 0.443 240 R N -0.259 120.273 120.500 0.052 0.000 2.083 240 R HA -0.164 4.176 4.340 -0.001 0.000 0.237 240 R C 2.089 178.431 176.300 0.070 0.000 1.137 240 R CA 1.739 57.872 56.100 0.054 0.000 0.951 240 R CB -0.906 29.419 30.300 0.042 0.000 0.851 240 R HN 0.847 nan 8.270 nan 0.000 0.434 241 E N 0.288 120.537 120.200 0.081 0.000 2.110 241 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 241 E C 1.847 178.571 176.600 0.208 0.000 0.988 241 E CA 1.104 57.576 56.400 0.120 0.000 0.804 241 E CB -0.003 29.782 29.700 0.142 0.000 0.745 241 E HN 0.311 nan 8.360 nan 0.000 0.458 242 A N 0.908 123.829 122.820 0.168 0.000 1.877 242 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 242 A C 2.161 179.851 177.584 0.176 0.000 1.186 242 A CA 1.544 53.685 52.037 0.173 0.000 0.620 242 A CB -0.403 18.655 19.000 0.097 0.000 0.822 242 A HN 0.282 nan 8.150 nan 0.000 0.443 243 M N -0.361 119.316 119.600 0.128 0.000 2.213 243 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 243 M C 2.445 178.827 176.300 0.138 0.000 1.062 243 M CA 1.415 56.787 55.300 0.120 0.000 1.105 243 M CB -1.504 31.150 32.600 0.090 0.000 1.385 243 M HN 0.506 nan 8.290 nan 0.000 0.417 244 A N -1.028 121.859 122.820 0.112 0.000 1.898 244 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 244 A C 1.985 179.617 177.584 0.079 0.000 1.181 244 A CA 1.322 53.396 52.037 0.061 0.000 0.620 244 A CB -0.951 18.022 19.000 -0.045 0.000 0.819 244 A HN 0.419 nan 8.150 nan 0.000 0.442 245 Y N -0.117 120.243 120.300 0.100 0.000 2.242 245 Y HA -0.042 4.507 4.550 -0.002 0.000 0.291 245 Y C 2.904 178.915 175.900 0.184 0.000 1.137 245 Y CA 0.884 59.055 58.100 0.119 0.000 1.181 245 Y CB -0.455 38.043 38.460 0.064 0.000 0.989 245 Y HN 0.332 nan 8.280 nan 0.000 0.527 246 A N 0.428 123.428 122.820 0.301 0.000 1.877 246 A HA -0.301 4.019 4.320 -0.001 0.000 0.216 246 A C 2.120 179.847 177.584 0.238 0.000 1.186 246 A CA 2.064 54.237 52.037 0.227 0.000 0.620 246 A CB -0.835 18.262 19.000 0.161 0.000 0.822 246 A HN 0.574 nan 8.150 nan 0.000 0.443 247 Q N -1.745 118.200 119.800 0.240 0.000 2.167 247 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 247 Q C 1.678 177.855 176.000 0.295 0.000 0.970 247 Q CA 1.800 57.760 55.803 0.262 0.000 0.855 247 Q CB -0.776 28.104 28.738 0.237 0.000 0.911 247 Q HN 0.548 nan 8.270 nan 0.000 0.438 248 F N 0.751 120.792 119.950 0.151 0.000 2.128 248 F HA 0.040 4.565 4.527 -0.003 0.000 0.295 248 F C 1.649 177.538 175.800 0.150 0.000 1.100 248 F CA 1.097 59.170 58.000 0.122 0.000 1.260 248 F CB -0.055 38.986 39.000 0.068 0.000 1.009 248 F HN 0.079 nan 8.300 nan 0.000 0.476 249 L N -0.014 121.425 121.223 0.359 0.000 2.079 249 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 249 L C 2.727 179.696 176.870 0.164 0.000 1.081 249 L CA 1.277 56.268 54.840 0.253 0.000 0.752 249 L CB -1.017 41.191 42.059 0.249 0.000 0.896 249 L HN 0.251 nan 8.230 nan 0.000 0.433 250 A N -0.121 122.824 122.820 0.209 0.000 1.972 250 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 250 A C 2.374 180.154 177.584 0.327 0.000 1.169 250 A CA 1.688 53.893 52.037 0.280 0.000 0.635 250 A CB -1.120 18.089 19.000 0.348 0.000 0.810 250 A HN 0.458 nan 8.150 nan 0.000 0.446 251 G N -0.917 107.974 108.800 0.151 0.000 2.403 251 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.216 251 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.216 251 G C 1.586 176.221 174.900 -0.443 0.000 1.154 251 G CA 0.924 45.909 45.100 -0.191 0.000 0.784 251 G HN 0.455 nan 8.290 nan 0.000 0.538 252 M N 0.770 120.187 119.600 -0.305 0.000 2.202 252 M HA -0.018 4.461 4.480 -0.001 0.000 0.262 252 M C 2.898 179.154 176.300 -0.073 0.000 1.063 252 M CA 1.368 56.550 55.300 -0.196 0.000 1.097 252 M CB -0.124 32.541 32.600 0.109 0.000 1.382 252 M HN 0.348 nan 8.290 nan 0.000 0.413 253 A N 0.450 123.289 122.820 0.032 0.000 1.850 253 A HA -0.102 4.218 4.320 -0.001 0.000 0.212 253 A C 1.875 179.511 177.584 0.088 0.000 1.208 253 A CA 1.103 53.214 52.037 0.123 0.000 0.609 253 A CB -0.964 18.154 19.000 0.198 0.000 0.860 253 A HN 0.595 nan 8.150 nan 0.000 0.448 254 F N 1.182 121.143 119.950 0.018 0.000 2.325 254 F HA -0.049 4.480 4.527 0.003 0.000 0.299 254 F C 1.524 177.358 175.800 0.057 0.000 1.090 254 F CA 1.498 59.513 58.000 0.024 0.000 1.392 254 F CB -0.649 38.328 39.000 -0.039 0.000 1.053 254 F HN 0.253 nan 8.300 nan 0.000 0.521 255 N N 0.831 118.994 118.700 -0.895 0.000 2.289 255 N HA -0.187 4.553 4.740 -0.001 0.000 0.184 255 N C 1.194 176.443 175.510 -0.434 0.000 1.016 255 N CA 1.716 54.239 53.050 -0.878 0.000 0.872 255 N CB -0.377 37.522 38.487 -0.980 0.000 0.973 255 N HN 0.424 nan 8.380 nan 0.000 0.433 256 N N -1.023 117.516 118.700 -0.268 0.000 2.407 256 N HA 0.148 4.888 4.740 -0.001 0.000 0.182 256 N C 0.764 176.303 175.510 0.047 0.000 1.079 256 N CA 0.691 53.673 53.050 -0.114 0.000 0.882 256 N CB 0.237 38.589 38.487 -0.224 0.000 1.106 256 N HN 0.259 nan 8.380 nan 0.000 0.461 257 A N 0.294 123.168 122.820 0.090 0.000 2.220 257 A HA 0.328 4.647 4.320 -0.001 0.000 0.211 257 A C 0.840 178.518 177.584 0.157 0.000 1.176 257 A CA 0.356 52.466 52.037 0.122 0.000 0.834 257 A CB 0.278 19.354 19.000 0.127 0.000 0.868 257 A HN 0.131 nan 8.150 nan 0.000 0.488 258 S N -2.738 113.096 115.700 0.224 0.000 3.880 258 S HA -0.136 4.333 4.470 -0.001 0.000 0.639 258 S C 0.032 174.768 174.600 0.227 0.000 1.856 258 S CA 0.590 58.955 58.200 0.274 0.000 2.023 258 S CB -1.350 61.966 63.200 0.194 0.000 0.328 258 S HN 0.659 nan 8.310 nan 0.000 1.793 259 L N 0.301 121.604 121.223 0.134 0.000 2.790 259 L HA 0.877 5.217 4.340 -0.001 0.000 0.219 259 L C 1.415 178.338 176.870 0.088 0.000 2.006 259 L CA -0.098 54.777 54.840 0.059 0.000 2.500 259 L CB 0.406 42.380 42.059 -0.142 0.000 2.732 259 L HN 0.973 nan 8.230 nan 0.000 0.605 260 G N -2.507 106.355 108.800 0.103 0.000 2.793 260 G HA2 0.183 4.142 3.960 -0.001 0.000 0.248 260 G HA3 0.183 4.142 3.960 -0.001 0.000 0.248 260 G C -0.601 174.459 174.900 0.267 0.000 1.198 260 G CA -0.237 44.960 45.100 0.163 0.000 0.865 260 G HN 0.184 nan 8.290 nan 0.000 0.534 261 Y N 0.331 120.647 120.300 0.026 0.000 2.352 261 Y HA -0.014 4.535 4.550 -0.002 0.000 0.292 261 Y C 3.114 178.962 175.900 -0.086 0.000 1.136 261 Y CA 0.965 59.043 58.100 -0.037 0.000 1.227 261 Y CB -0.711 37.715 38.460 -0.056 0.000 0.991 261 Y HN 0.077 nan 8.280 nan 0.000 0.545 262 V N -0.662 119.322 119.914 0.116 0.000 2.287 262 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 262 V C 2.038 178.074 176.094 -0.096 0.000 1.053 262 V CA 2.399 64.697 62.300 -0.003 0.000 1.027 262 V CB -0.717 31.131 31.823 0.042 0.000 0.646 262 V HN 0.330 nan 8.190 nan 0.000 0.447 263 H N -0.082 118.893 119.070 -0.159 0.000 2.436 263 H HA 0.171 4.727 4.556 0.000 0.000 0.294 263 H C 2.233 177.287 175.328 -0.457 0.000 1.048 263 H CA 1.209 57.036 56.048 -0.368 0.000 1.353 263 H CB -0.482 29.050 29.762 -0.383 0.000 1.414 263 H HN 0.407 nan 8.280 nan 0.000 0.536 264 A N 0.577 123.338 122.820 -0.099 0.000 1.883 264 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 264 A C 2.248 179.809 177.584 -0.038 0.000 1.186 264 A CA 2.039 54.045 52.037 -0.052 0.000 0.624 264 A CB -0.551 18.416 19.000 -0.055 0.000 0.822 264 A HN 0.327 nan 8.150 nan 0.000 0.444 265 M N -0.918 118.611 119.600 -0.117 0.000 2.134 265 M HA 0.004 4.483 4.480 -0.001 0.000 0.262 265 M C 2.578 178.945 176.300 0.111 0.000 1.076 265 M CA 1.235 56.510 55.300 -0.041 0.000 1.143 265 M CB -0.424 31.882 32.600 -0.490 0.000 1.346 265 M HN 0.403 nan 8.290 nan 0.000 0.421 266 A N -0.215 122.575 122.820 -0.050 0.000 1.986 266 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 266 A C 1.733 179.380 177.584 0.106 0.000 1.171 266 A CA 1.853 53.861 52.037 -0.049 0.000 0.640 266 A CB -1.501 17.320 19.000 -0.298 0.000 0.811 266 A HN 0.607 nan 8.150 nan 0.000 0.451 267 H N -1.255 117.860 119.070 0.075 0.000 2.456 267 H HA -0.113 4.442 4.556 -0.002 0.000 0.296 267 H C 2.227 177.627 175.328 0.120 0.000 1.079 267 H CA 0.981 57.105 56.048 0.127 0.000 1.322 267 H CB 0.238 30.077 29.762 0.128 0.000 1.388 267 H HN 0.501 nan 8.280 nan 0.000 0.538 268 Q N 0.584 120.540 119.800 0.260 0.000 2.062 268 Q HA -0.045 4.294 4.340 -0.001 0.000 0.196 268 Q C 2.599 178.697 176.000 0.163 0.000 0.967 268 Q CA 0.594 56.510 55.803 0.188 0.000 0.832 268 Q CB -0.429 28.423 28.738 0.191 0.000 0.899 268 Q HN 0.482 nan 8.270 nan 0.000 0.442 269 L N 0.193 121.542 121.223 0.209 0.000 2.042 269 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 269 L C 2.342 179.388 176.870 0.294 0.000 1.076 269 L CA 1.472 56.485 54.840 0.288 0.000 0.749 269 L CB -0.957 41.249 42.059 0.246 0.000 0.893 269 L HN 0.305 nan 8.230 nan 0.000 0.432 270 G N -0.543 108.382 108.800 0.208 0.000 2.402 270 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.216 270 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.216 270 G C 1.421 176.413 174.900 0.154 0.000 1.162 270 G CA 0.617 45.826 45.100 0.182 0.000 0.777 270 G HN 0.488 nan 8.290 nan 0.000 0.539 271 G N -1.469 107.415 108.800 0.139 0.000 3.262 271 G HA2 0.226 4.185 3.960 -0.001 0.000 0.228 271 G HA3 0.226 4.185 3.960 -0.001 0.000 0.228 271 G C 0.830 175.765 174.900 0.058 0.000 1.197 271 G CA 0.379 45.528 45.100 0.083 0.000 0.819 271 G HN 0.436 nan 8.290 nan 0.000 0.531 272 Y N -1.283 118.951 120.300 -0.109 0.000 2.652 272 Y HA 0.302 4.851 4.550 -0.001 0.000 0.274 272 Y C 1.300 176.994 175.900 -0.344 0.000 1.148 272 Y CA 0.054 57.978 58.100 -0.294 0.000 1.219 272 Y CB 0.831 39.004 38.460 -0.479 0.000 1.337 272 Y HN 0.116 nan 8.280 nan 0.000 0.490 273 Y N 0.752 121.141 120.300 0.148 0.000 2.458 273 Y HA 0.280 4.829 4.550 -0.001 0.000 0.256 273 Y C 0.352 176.268 175.900 0.027 0.000 1.159 273 Y CA -0.427 57.718 58.100 0.074 0.000 1.261 273 Y CB -0.118 38.403 38.460 0.101 0.000 1.119 273 Y HN 0.042 nan 8.280 nan 0.000 0.524 274 N N 1.306 120.087 118.700 0.134 0.000 2.714 274 N HA -0.190 4.549 4.740 -0.001 0.000 0.253 274 N C -0.892 174.685 175.510 0.111 0.000 1.024 274 N CA 0.661 53.768 53.050 0.095 0.000 0.726 274 N CB -1.273 37.247 38.487 0.056 0.000 0.908 274 N HN 0.349 nan 8.380 nan 0.000 0.542 275 L N 0.061 121.365 121.223 0.135 0.000 2.358 275 L HA 0.542 4.881 4.340 -0.001 0.000 0.268 275 L C -1.730 175.194 176.870 0.090 0.000 1.032 275 L CA -1.897 53.003 54.840 0.099 0.000 0.805 275 L CB 0.730 42.846 42.059 0.095 0.000 1.253 275 L HN -0.147 nan 8.230 nan 0.000 0.452 276 P HA 0.002 nan 4.420 nan 0.000 0.267 276 P C 0.017 177.370 177.300 0.088 0.000 1.205 276 P CA 0.096 63.240 63.100 0.073 0.000 0.765 276 P CB 0.530 32.250 31.700 0.034 0.000 0.828 277 H N 3.510 122.607 119.070 0.045 0.000 2.289 277 H HA -0.182 4.373 4.556 -0.001 0.000 0.296 277 H C 2.095 177.424 175.328 0.002 0.000 1.091 277 H CA 2.746 58.825 56.048 0.051 0.000 1.274 277 H CB -0.747 29.071 29.762 0.093 0.000 1.364 277 H HN 0.526 nan 8.280 nan 0.000 0.490 278 G N 0.060 108.863 108.800 0.005 0.000 2.553 278 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 278 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 278 G C 1.870 176.687 174.900 -0.139 0.000 1.195 278 G CA 2.468 47.521 45.100 -0.078 0.000 0.779 278 G HN 0.575 nan 8.290 nan 0.000 0.577 279 V N -1.496 118.366 119.914 -0.087 0.000 2.626 279 V HA -0.131 3.988 4.120 -0.001 0.000 0.252 279 V C 2.670 178.695 176.094 -0.115 0.000 1.067 279 V CA 1.625 63.872 62.300 -0.087 0.000 1.081 279 V CB -1.253 30.535 31.823 -0.057 0.000 0.686 279 V HN 0.392 nan 8.190 nan 0.000 0.468 280 C N 1.346 120.567 119.300 -0.133 0.000 2.429 280 C HA -0.080 4.379 4.460 -0.001 0.000 0.277 280 C C 2.708 177.582 174.990 -0.193 0.000 1.262 280 C CA 1.809 60.749 59.018 -0.131 0.000 1.733 280 C CB -1.717 25.968 27.740 -0.092 0.000 2.010 280 C HN 0.709 nan 8.230 nan 0.000 0.483 281 N N 1.275 119.785 118.700 -0.315 0.000 2.188 281 N HA -0.028 4.711 4.740 -0.001 0.000 0.184 281 N C 1.854 177.237 175.510 -0.212 0.000 1.018 281 N CA 1.306 54.148 53.050 -0.347 0.000 0.858 281 N CB -0.291 37.871 38.487 -0.542 0.000 0.989 281 N HN 0.499 nan 8.380 nan 0.000 0.426 282 A N 0.647 123.361 122.820 -0.177 0.000 1.883 282 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 282 A C 2.339 179.862 177.584 -0.103 0.000 1.186 282 A CA 2.057 54.020 52.037 -0.123 0.000 0.624 282 A CB -1.092 17.850 19.000 -0.098 0.000 0.822 282 A HN 0.239 nan 8.150 nan 0.000 0.444 283 V N -3.413 116.448 119.914 -0.089 0.000 2.591 283 V HA -0.044 4.075 4.120 -0.001 0.000 0.249 283 V C 2.139 178.237 176.094 0.006 0.000 1.053 283 V CA 1.591 63.861 62.300 -0.050 0.000 1.068 283 V CB -0.676 31.113 31.823 -0.057 0.000 0.689 283 V HN 0.232 nan 8.190 nan 0.000 0.462 284 L N -0.477 120.725 121.223 -0.035 0.000 2.131 284 L HA 0.168 4.508 4.340 -0.001 0.000 0.206 284 L C 2.226 179.075 176.870 -0.035 0.000 1.087 284 L CA 1.611 56.448 54.840 -0.005 0.000 0.767 284 L CB -0.962 41.039 42.059 -0.097 0.000 0.917 284 L HN 0.403 nan 8.230 nan 0.000 0.441 285 L N 0.813 121.971 121.223 -0.107 0.000 1.997 285 L HA -0.245 4.094 4.340 -0.001 0.000 0.227 285 L C -0.529 176.216 176.870 -0.209 0.000 1.087 285 L CA 2.576 57.323 54.840 -0.156 0.000 0.797 285 L CB -1.968 39.981 42.059 -0.184 0.000 0.902 285 L HN 0.169 nan 8.230 nan 0.000 0.441 286 P HA -0.175 nan 4.420 nan 0.000 0.216 286 P C 1.391 178.510 177.300 -0.301 0.000 1.153 286 P CA 1.930 64.825 63.100 -0.342 0.000 0.858 286 P CB -0.343 31.100 31.700 -0.428 0.000 0.789 287 H N -1.285 117.736 119.070 -0.080 0.000 2.389 287 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 287 H C 1.956 177.270 175.328 -0.023 0.000 1.081 287 H CA 1.124 57.143 56.048 -0.048 0.000 1.345 287 H CB -0.927 28.797 29.762 -0.063 0.000 1.393 287 H HN 0.003 nan 8.280 nan 0.000 0.520 288 V N 1.461 121.407 119.914 0.055 0.000 2.453 288 V HA -0.181 3.939 4.120 -0.001 0.000 0.247 288 V C 2.809 178.960 176.094 0.095 0.000 1.048 288 V CA 0.922 63.265 62.300 0.071 0.000 1.049 288 V CB -0.549 31.295 31.823 0.034 0.000 0.672 288 V HN 0.235 nan 8.190 nan 0.000 0.457 289 L N 0.259 121.471 121.223 -0.019 0.000 2.017 289 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 289 L C 2.794 179.668 176.870 0.007 0.000 1.073 289 L CA 1.701 56.512 54.840 -0.047 0.000 0.745 289 L CB -0.899 41.039 42.059 -0.201 0.000 0.894 289 L HN 0.372 nan 8.230 nan 0.000 0.432 290 A N -0.598 122.230 122.820 0.012 0.000 1.908 290 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 290 A C 2.202 179.838 177.584 0.087 0.000 1.181 290 A CA 1.724 53.784 52.037 0.038 0.000 0.627 290 A CB -0.941 18.084 19.000 0.043 0.000 0.818 290 A HN 0.492 nan 8.150 nan 0.000 0.445 291 Y N 1.341 121.642 120.300 0.001 0.000 2.181 291 Y HA -0.202 4.347 4.550 -0.002 0.000 0.288 291 Y C 1.963 177.854 175.900 -0.016 0.000 1.146 291 Y CA 2.194 60.298 58.100 0.007 0.000 1.164 291 Y CB -0.160 38.317 38.460 0.028 0.000 0.982 291 Y HN 0.334 nan 8.280 nan 0.000 0.515 292 N N 0.202 118.915 118.700 0.021 0.000 2.416 292 N HA -0.010 4.729 4.740 -0.001 0.000 0.177 292 N C 1.884 177.353 175.510 -0.069 0.000 1.036 292 N CA 0.930 53.931 53.050 -0.082 0.000 0.901 292 N CB -0.518 37.972 38.487 0.006 0.000 0.976 292 N HN 0.479 nan 8.380 nan 0.000 0.444 293 A N 0.962 123.764 122.820 -0.029 0.000 2.032 293 A HA -0.178 4.141 4.320 -0.001 0.000 0.221 293 A C 2.238 179.799 177.584 -0.038 0.000 1.165 293 A CA 1.927 53.955 52.037 -0.014 0.000 0.645 293 A CB -0.724 18.276 19.000 -0.001 0.000 0.807 293 A HN 0.431 nan 8.150 nan 0.000 0.453 294 S N -1.303 114.348 115.700 -0.080 0.000 2.507 294 S HA 0.041 4.510 4.470 -0.001 0.000 0.235 294 S C 1.213 175.762 174.600 -0.086 0.000 0.988 294 S CA 1.228 59.376 58.200 -0.086 0.000 0.944 294 S CB -0.075 63.050 63.200 -0.125 0.000 0.762 294 S HN 0.332 nan 8.310 nan 0.000 0.526 295 V N 0.321 120.181 119.914 -0.090 0.000 3.371 295 V HA 0.234 4.353 4.120 -0.001 0.000 0.246 295 V C 1.075 177.142 176.094 -0.045 0.000 1.303 295 V CA 0.537 62.791 62.300 -0.077 0.000 1.156 295 V CB 0.918 32.675 31.823 -0.109 0.000 0.929 295 V HN 0.543 nan 8.190 nan 0.000 0.459 296 V N -2.040 117.858 119.914 -0.027 0.000 2.854 296 V HA 0.692 4.811 4.120 -0.001 0.000 0.366 296 V C 1.531 177.649 176.094 0.040 0.000 1.322 296 V CA 0.304 62.608 62.300 0.006 0.000 1.243 296 V CB -0.095 31.740 31.823 0.019 0.000 1.337 296 V HN 0.171 nan 8.190 nan 0.000 0.585 297 A N 1.832 124.666 122.820 0.024 0.000 1.892 297 A HA -0.013 4.307 4.320 -0.001 0.000 0.218 297 A C 2.272 179.892 177.584 0.061 0.000 1.188 297 A CA 2.464 54.524 52.037 0.039 0.000 0.631 297 A CB -1.129 17.882 19.000 0.019 0.000 0.822 297 A HN 0.923 nan 8.150 nan 0.000 0.447 298 G N -0.748 108.083 108.800 0.051 0.000 2.446 298 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 298 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 298 G C 1.772 176.738 174.900 0.111 0.000 1.168 298 G CA 0.951 46.089 45.100 0.063 0.000 0.771 298 G HN 0.586 nan 8.290 nan 0.000 0.551 299 R N -0.262 120.319 120.500 0.134 0.000 2.115 299 R HA 0.158 4.497 4.340 -0.001 0.000 0.230 299 R C 2.605 179.099 176.300 0.324 0.000 1.111 299 R CA 0.524 56.791 56.100 0.279 0.000 0.976 299 R CB -0.376 30.008 30.300 0.140 0.000 0.870 299 R HN 0.320 nan 8.270 nan 0.000 0.445 300 L N 0.922 122.283 121.223 0.230 0.000 2.083 300 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 300 L C 2.643 179.619 176.870 0.176 0.000 1.083 300 L CA 1.352 56.342 54.840 0.251 0.000 0.752 300 L CB -0.436 41.746 42.059 0.205 0.000 0.899 300 L HN 0.193 nan 8.230 nan 0.000 0.433 301 K N 0.143 120.617 120.400 0.123 0.000 2.097 301 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 301 K C 1.555 178.181 176.600 0.044 0.000 1.049 301 K CA 1.539 57.872 56.287 0.077 0.000 0.933 301 K CB 0.035 32.571 32.500 0.061 0.000 0.717 301 K HN 0.243 nan 8.250 nan 0.000 0.442 302 D N 0.540 120.975 120.400 0.059 0.000 2.104 302 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 302 D C 1.981 178.176 176.300 -0.174 0.000 0.994 302 D CA 1.234 55.222 54.000 -0.020 0.000 0.830 302 D CB -0.234 40.608 40.800 0.070 0.000 0.959 302 D HN 0.059 nan 8.370 nan 0.000 0.452 303 V N 1.027 120.799 119.914 -0.238 0.000 2.343 303 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 303 V C 2.587 178.563 176.094 -0.196 0.000 1.051 303 V CA 2.013 64.086 62.300 -0.379 0.000 1.036 303 V CB -1.120 30.360 31.823 -0.572 0.000 0.654 303 V HN 0.237 nan 8.190 nan 0.000 0.451 304 G N -0.106 108.668 108.800 -0.042 0.000 2.422 304 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 304 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 304 G C 1.650 176.537 174.900 -0.021 0.000 1.146 304 G CA 1.249 46.358 45.100 0.014 0.000 0.769 304 G HN 0.395 nan 8.290 nan 0.000 0.547 305 V N 1.519 121.411 119.914 -0.036 0.000 2.343 305 V HA -0.121 3.999 4.120 -0.001 0.000 0.247 305 V C 3.321 179.381 176.094 -0.057 0.000 1.051 305 V CA 1.939 64.217 62.300 -0.036 0.000 1.036 305 V CB -0.874 30.930 31.823 -0.031 0.000 0.654 305 V HN 0.470 nan 8.190 nan 0.000 0.451 306 A N -0.531 122.229 122.820 -0.100 0.000 1.940 306 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 306 A C 2.155 179.689 177.584 -0.084 0.000 1.176 306 A CA 2.092 54.060 52.037 -0.114 0.000 0.631 306 A CB -0.537 18.348 19.000 -0.192 0.000 0.814 306 A HN 0.523 nan 8.150 nan 0.000 0.446 307 M N -1.271 118.283 119.600 -0.078 0.000 2.686 307 M HA 0.112 4.591 4.480 -0.001 0.000 0.246 307 M C 1.364 177.654 176.300 -0.017 0.000 1.096 307 M CA 0.854 56.131 55.300 -0.040 0.000 1.076 307 M CB 0.043 32.635 32.600 -0.014 0.000 1.504 307 M HN 0.664 nan 8.290 nan 0.000 0.524 308 G N 0.467 109.255 108.800 -0.021 0.000 2.157 308 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.248 308 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.248 308 G C -0.188 174.710 174.900 -0.003 0.000 0.979 308 G CA -0.538 44.555 45.100 -0.011 0.000 0.650 308 G HN 0.249 nan 8.290 nan 0.000 0.529 309 L N 1.401 122.624 121.223 0.001 0.000 2.461 309 L HA 0.342 4.681 4.340 -0.001 0.000 0.272 309 L C 0.292 177.164 176.870 0.005 0.000 1.197 309 L CA -0.155 54.690 54.840 0.008 0.000 0.836 309 L CB 0.571 42.641 42.059 0.018 0.000 1.105 309 L HN 0.067 nan 8.230 nan 0.000 0.477 310 D N 3.892 124.296 120.400 0.006 0.000 2.619 310 D HA 0.164 4.803 4.640 -0.001 0.000 0.224 310 D C 1.115 177.420 176.300 0.007 0.000 1.133 310 D CA 0.344 54.346 54.000 0.005 0.000 1.017 310 D CB -0.002 40.801 40.800 0.004 0.000 1.077 310 D HN 0.533 nan 8.370 nan 0.000 0.503 311 I N -3.285 117.290 120.570 0.008 0.000 4.442 311 I HA 0.342 4.511 4.170 -0.001 0.000 0.331 311 I C 1.603 177.727 176.117 0.011 0.000 1.364 311 I CA -0.418 60.889 61.300 0.011 0.000 1.207 311 I CB 0.532 38.542 38.000 0.017 0.000 1.298 311 I HN -0.035 nan 8.210 nan 0.000 0.463 312 A N 2.268 125.092 122.820 0.007 0.000 1.986 312 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 312 A C 1.693 179.282 177.584 0.008 0.000 1.171 312 A CA 1.999 54.041 52.037 0.007 0.000 0.640 312 A CB -0.663 18.339 19.000 0.003 0.000 0.811 312 A HN 0.593 nan 8.150 nan 0.000 0.451 313 N N -0.462 118.242 118.700 0.007 0.000 2.322 313 N HA 0.218 4.958 4.740 -0.001 0.000 0.194 313 N C -0.050 175.464 175.510 0.008 0.000 1.126 313 N CA 0.141 53.195 53.050 0.007 0.000 0.845 313 N CB 0.119 38.610 38.487 0.005 0.000 0.976 313 N HN 0.443 nan 8.380 nan 0.000 0.475 314 L N -0.144 121.086 121.223 0.010 0.000 2.399 314 L HA 0.436 4.776 4.340 -0.001 0.000 0.265 314 L C 1.374 178.251 176.870 0.013 0.000 1.089 314 L CA -0.887 53.960 54.840 0.011 0.000 0.802 314 L CB 0.725 42.792 42.059 0.013 0.000 1.180 314 L HN -0.008 nan 8.230 nan 0.000 0.454 315 G N -0.340 108.467 108.800 0.012 0.000 2.651 315 G HA2 0.029 3.989 3.960 -0.001 0.000 0.260 315 G HA3 0.029 3.989 3.960 -0.001 0.000 0.260 315 G C 0.300 175.210 174.900 0.017 0.000 1.216 315 G CA -0.333 44.774 45.100 0.012 0.000 0.913 315 G HN 0.724 nan 8.290 nan 0.000 0.535 316 D N -0.529 119.881 120.400 0.018 0.000 2.117 316 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 316 D C 2.144 178.458 176.300 0.023 0.000 0.987 316 D CA 1.041 55.055 54.000 0.024 0.000 0.829 316 D CB -0.005 40.809 40.800 0.024 0.000 0.961 316 D HN 0.547 nan 8.370 nan 0.000 0.460 317 K N 0.893 121.302 120.400 0.015 0.000 2.009 317 K HA -0.191 4.129 4.320 -0.001 0.000 0.210 317 K C 1.952 178.561 176.600 0.015 0.000 1.049 317 K CA 1.411 57.705 56.287 0.013 0.000 0.929 317 K CB 0.064 32.568 32.500 0.007 0.000 0.714 317 K HN 0.084 nan 8.250 nan 0.000 0.440 318 E N -0.747 119.461 120.200 0.014 0.000 2.051 318 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 318 E C 2.041 178.652 176.600 0.019 0.000 0.991 318 E CA 1.068 57.476 56.400 0.014 0.000 0.799 318 E CB -0.243 29.464 29.700 0.011 0.000 0.748 318 E HN 0.571 nan 8.360 nan 0.000 0.449 319 G N 1.242 110.056 108.800 0.023 0.000 2.476 319 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 319 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 319 G C 1.676 176.600 174.900 0.041 0.000 1.164 319 G CA 1.118 46.236 45.100 0.030 0.000 0.768 319 G HN 0.362 nan 8.290 nan 0.000 0.560 320 A N 0.730 123.576 122.820 0.044 0.000 1.858 320 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 320 A C 2.216 179.821 177.584 0.036 0.000 1.190 320 A CA 2.262 54.331 52.037 0.054 0.000 0.617 320 A CB -0.502 18.526 19.000 0.047 0.000 0.827 320 A HN 0.384 nan 8.150 nan 0.000 0.443 321 E N 0.415 120.627 120.200 0.020 0.000 2.110 321 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 321 E C 1.907 178.511 176.600 0.006 0.000 0.988 321 E CA 1.591 57.996 56.400 0.007 0.000 0.804 321 E CB -0.489 29.215 29.700 0.005 0.000 0.745 321 E HN 0.467 nan 8.360 nan 0.000 0.458 322 A N -0.611 122.219 122.820 0.016 0.000 1.968 322 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 322 A C 2.391 179.990 177.584 0.026 0.000 1.169 322 A CA 1.805 53.851 52.037 0.016 0.000 0.638 322 A CB -0.802 18.209 19.000 0.019 0.000 0.812 322 A HN 0.342 nan 8.150 nan 0.000 0.446 323 T N 0.432 115.013 114.554 0.046 0.000 2.737 323 T HA -0.069 4.280 4.350 -0.001 0.000 0.265 323 T C 1.801 176.528 174.700 0.045 0.000 1.038 323 T CA 1.470 63.621 62.100 0.085 0.000 1.144 323 T CB -0.389 68.572 68.868 0.155 0.000 0.866 323 T HN 0.425 nan 8.240 nan 0.000 0.434 324 I N 1.121 121.686 120.570 -0.008 0.000 2.208 324 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 324 I C 2.809 178.880 176.117 -0.076 0.000 1.097 324 I CA 1.271 62.519 61.300 -0.087 0.000 1.363 324 I CB -0.397 37.550 38.000 -0.088 0.000 1.051 324 I HN 0.213 nan 8.210 nan 0.000 0.413 325 Q N 1.329 121.105 119.800 -0.040 0.000 2.124 325 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 325 Q C 2.143 178.128 176.000 -0.026 0.000 0.977 325 Q CA 2.178 57.960 55.803 -0.035 0.000 0.850 325 Q CB -0.320 28.407 28.738 -0.017 0.000 0.901 325 Q HN 0.499 nan 8.270 nan 0.000 0.429 326 A N -0.721 122.096 122.820 -0.004 0.000 1.933 326 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 326 A C 2.249 179.836 177.584 0.005 0.000 1.175 326 A CA 1.557 53.601 52.037 0.012 0.000 0.628 326 A CB -0.713 18.311 19.000 0.040 0.000 0.814 326 A HN 0.264 nan 8.150 nan 0.000 0.444 327 V N 0.031 119.936 119.914 -0.015 0.000 2.358 327 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 327 V C 2.617 178.670 176.094 -0.068 0.000 1.047 327 V CA 2.187 64.460 62.300 -0.044 0.000 1.035 327 V CB -0.827 30.902 31.823 -0.155 0.000 0.658 327 V HN 0.532 nan 8.190 nan 0.000 0.452 328 R N 0.065 120.514 120.500 -0.085 0.000 2.081 328 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 328 R C 2.083 178.353 176.300 -0.049 0.000 1.131 328 R CA 1.782 57.831 56.100 -0.084 0.000 0.960 328 R CB -0.472 29.774 30.300 -0.089 0.000 0.856 328 R HN 0.515 nan 8.270 nan 0.000 0.436 329 D N 0.791 121.171 120.400 -0.033 0.000 2.117 329 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 329 D C 1.846 178.138 176.300 -0.014 0.000 0.987 329 D CA 0.794 54.782 54.000 -0.019 0.000 0.829 329 D CB -0.266 40.528 40.800 -0.010 0.000 0.961 329 D HN 0.038 nan 8.370 nan 0.000 0.460 330 L N 1.149 122.367 121.223 -0.009 0.000 2.017 330 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 330 L C 2.133 178.996 176.870 -0.011 0.000 1.073 330 L CA 1.843 56.682 54.840 -0.001 0.000 0.745 330 L CB -0.963 41.104 42.059 0.013 0.000 0.894 330 L HN -0.013 nan 8.230 nan 0.000 0.432 331 A N -0.466 122.340 122.820 -0.024 0.000 1.908 331 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 331 A C 2.447 180.015 177.584 -0.027 0.000 1.181 331 A CA 2.125 54.143 52.037 -0.032 0.000 0.627 331 A CB -1.214 17.755 19.000 -0.052 0.000 0.818 331 A HN 0.609 nan 8.150 nan 0.000 0.445 332 A N 0.221 123.026 122.820 -0.025 0.000 1.898 332 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 332 A C 2.484 180.060 177.584 -0.014 0.000 1.181 332 A CA 2.198 54.223 52.037 -0.020 0.000 0.620 332 A CB -1.024 17.965 19.000 -0.019 0.000 0.819 332 A HN 1.079 nan 8.150 nan 0.000 0.442 333 S N 0.570 116.263 115.700 -0.011 0.000 2.419 333 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 333 S C 1.448 176.044 174.600 -0.007 0.000 1.019 333 S CA 1.338 59.534 58.200 -0.007 0.000 0.982 333 S CB -0.764 62.434 63.200 -0.003 0.000 0.789 333 S HN 0.932 nan 8.310 nan 0.000 0.490 334 I N -3.225 117.339 120.570 -0.009 0.000 3.974 334 I HA 0.605 4.775 4.170 -0.001 0.000 0.334 334 I C 1.082 177.190 176.117 -0.014 0.000 1.437 334 I CA -0.088 61.207 61.300 -0.009 0.000 1.113 334 I CB -0.306 37.690 38.000 -0.006 0.000 1.063 334 I HN 0.296 nan 8.210 nan 0.000 0.400 335 G N 2.416 111.206 108.800 -0.016 0.000 2.198 335 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.257 335 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.257 335 G C 0.030 174.915 174.900 -0.025 0.000 1.042 335 G CA -0.145 44.943 45.100 -0.019 0.000 0.791 335 G HN 0.367 nan 8.290 nan 0.000 0.502 336 I N 1.619 122.172 120.570 -0.028 0.000 2.634 336 I HA 0.200 4.369 4.170 -0.001 0.000 0.284 336 I C -0.942 175.153 176.117 -0.036 0.000 1.124 336 I CA -2.525 58.754 61.300 -0.036 0.000 1.417 336 I CB 0.015 37.989 38.000 -0.042 0.000 1.396 336 I HN 0.048 nan 8.210 nan 0.000 0.571 337 P HA 0.019 nan 4.420 nan 0.000 0.265 337 P C 0.300 177.577 177.300 -0.037 0.000 1.193 337 P CA -0.179 62.896 63.100 -0.041 0.000 0.765 337 P CB 0.597 32.265 31.700 -0.053 0.000 0.823 338 A N 3.260 126.064 122.820 -0.027 0.000 2.125 338 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 338 A C 0.790 178.373 177.584 -0.001 0.000 1.156 338 A CA 1.434 53.463 52.037 -0.013 0.000 0.671 338 A CB -0.954 18.043 19.000 -0.006 0.000 0.794 338 A HN 0.865 nan 8.150 nan 0.000 0.459 339 N N -4.147 114.533 118.700 -0.033 0.000 3.356 339 N HA 0.199 4.938 4.740 -0.001 0.000 0.246 339 N C -0.117 175.299 175.510 -0.156 0.000 1.480 339 N CA -0.585 52.429 53.050 -0.060 0.000 0.877 339 N CB -0.113 38.352 38.487 -0.036 0.000 1.431 339 N HN -0.156 nan 8.380 nan 0.000 0.500 340 L N -0.488 120.557 121.223 -0.297 0.000 2.275 340 L HA -0.025 4.314 4.340 -0.001 0.000 0.215 340 L C 1.409 178.008 176.870 -0.452 0.000 1.119 340 L CA 1.306 55.840 54.840 -0.510 0.000 0.790 340 L CB -0.785 40.653 42.059 -1.035 0.000 0.919 340 L HN 0.721 nan 8.230 nan 0.000 0.443 341 T N -0.368 114.037 114.554 -0.248 0.000 2.708 341 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 341 T C 1.733 176.372 174.700 -0.101 0.000 1.037 341 T CA 1.397 63.451 62.100 -0.076 0.000 1.146 341 T CB -0.096 68.790 68.868 0.031 0.000 0.865 341 T HN 0.402 nan 8.240 nan 0.000 0.435 342 E N 0.668 120.810 120.200 -0.097 0.000 2.110 342 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 342 E C 2.056 178.590 176.600 -0.109 0.000 0.988 342 E CA 0.571 56.922 56.400 -0.082 0.000 0.804 342 E CB -0.136 29.526 29.700 -0.063 0.000 0.745 342 E HN 0.234 nan 8.360 nan 0.000 0.458 343 L N -0.354 120.776 121.223 -0.154 0.000 2.353 343 L HA -0.098 4.241 4.340 -0.001 0.000 0.220 343 L C 1.576 178.317 176.870 -0.214 0.000 1.133 343 L CA 1.840 56.579 54.840 -0.168 0.000 0.798 343 L CB -1.111 40.828 42.059 -0.200 0.000 0.922 343 L HN 0.439 nan 8.230 nan 0.000 0.445 344 G N -1.151 107.504 108.800 -0.240 0.000 2.134 344 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.209 344 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.209 344 G C 0.496 175.088 174.900 -0.512 0.000 0.993 344 G CA 0.193 45.136 45.100 -0.262 0.000 0.669 344 G HN 0.639 nan 8.290 nan 0.000 0.519 345 A N -0.318 122.150 122.820 -0.587 0.000 2.332 345 A HA 0.722 5.041 4.320 -0.001 0.000 0.258 345 A C 0.352 177.921 177.584 -0.025 0.000 1.087 345 A CA 0.162 51.761 52.037 -0.731 0.000 0.802 345 A CB 0.605 19.238 19.000 -0.611 0.000 1.042 345 A HN 0.238 nan 8.150 nan 0.000 0.489 346 K N 0.864 121.419 120.400 0.258 0.000 2.426 346 K HA 0.273 4.593 4.320 -0.001 0.000 0.254 346 K C 0.176 176.847 176.600 0.117 0.000 0.936 346 K CA -0.636 55.806 56.287 0.260 0.000 0.801 346 K CB 1.867 34.480 32.500 0.188 0.000 1.139 346 K HN 0.731 nan 8.250 nan 0.000 0.424 347 K N 1.229 121.451 120.400 -0.297 0.000 2.160 347 K HA -0.224 4.096 4.320 -0.001 0.000 0.206 347 K C 1.294 177.733 176.600 -0.268 0.000 1.047 347 K CA 1.903 57.828 56.287 -0.603 0.000 0.930 347 K CB 0.225 32.353 32.500 -0.620 0.000 0.720 347 K HN 0.651 nan 8.250 nan 0.000 0.450 348 E N 0.823 120.938 120.200 -0.142 0.000 2.333 348 E HA -0.183 4.167 4.350 -0.001 0.000 0.198 348 E C 0.671 177.212 176.600 -0.099 0.000 1.007 348 E CA 1.161 57.504 56.400 -0.095 0.000 0.845 348 E CB 0.016 29.690 29.700 -0.044 0.000 0.766 348 E HN 0.255 nan 8.360 nan 0.000 0.507 349 D N 0.644 120.984 120.400 -0.101 0.000 2.367 349 D HA 0.020 4.659 4.640 -0.001 0.000 0.207 349 D C 1.957 178.075 176.300 -0.302 0.000 1.034 349 D CA 0.148 54.022 54.000 -0.210 0.000 0.861 349 D CB 0.392 41.048 40.800 -0.240 0.000 0.943 349 D HN 0.069 nan 8.370 nan 0.000 0.515 350 V N 1.987 121.748 119.914 -0.255 0.000 2.282 350 V HA -0.222 3.897 4.120 -0.001 0.000 0.249 350 V C -0.558 175.381 176.094 -0.258 0.000 1.057 350 V CA 1.882 63.987 62.300 -0.325 0.000 1.032 350 V CB -1.565 30.138 31.823 -0.201 0.000 0.645 350 V HN 0.151 nan 8.190 nan 0.000 0.447 351 P HA -0.171 nan 4.420 nan 0.000 0.217 351 P C 1.812 179.005 177.300 -0.180 0.000 1.148 351 P CA 1.360 64.375 63.100 -0.141 0.000 0.828 351 P CB -0.023 31.607 31.700 -0.116 0.000 0.783 352 L N -1.797 119.286 121.223 -0.233 0.000 2.249 352 L HA 0.045 4.384 4.340 -0.001 0.000 0.207 352 L C 2.053 178.754 176.870 -0.282 0.000 1.090 352 L CA 1.310 55.984 54.840 -0.276 0.000 0.802 352 L CB -1.006 40.921 42.059 -0.221 0.000 0.947 352 L HN -0.144 nan 8.230 nan 0.000 0.453 353 L N -0.470 120.547 121.223 -0.343 0.000 2.017 353 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 353 L C 2.657 179.489 176.870 -0.065 0.000 1.073 353 L CA 1.275 55.904 54.840 -0.350 0.000 0.745 353 L CB -0.952 40.573 42.059 -0.889 0.000 0.894 353 L HN 0.346 nan 8.230 nan 0.000 0.432 354 A N -0.170 122.637 122.820 -0.021 0.000 1.930 354 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 354 A C 1.936 179.525 177.584 0.008 0.000 1.175 354 A CA 1.986 54.136 52.037 0.188 0.000 0.627 354 A CB -0.626 18.466 19.000 0.154 0.000 0.815 354 A HN 0.451 nan 8.150 nan 0.000 0.443 355 D N -1.110 119.221 120.400 -0.114 0.000 2.104 355 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 355 D C 1.775 177.970 176.300 -0.175 0.000 0.994 355 D CA 1.610 55.493 54.000 -0.194 0.000 0.830 355 D CB -0.192 40.404 40.800 -0.340 0.000 0.959 355 D HN 0.564 nan 8.370 nan 0.000 0.452 356 H N -0.524 118.545 119.070 -0.002 0.000 2.470 356 H HA 0.197 4.752 4.556 -0.001 0.000 0.289 356 H C 2.043 177.391 175.328 0.033 0.000 1.033 356 H CA 1.019 57.078 56.048 0.018 0.000 1.331 356 H CB -0.379 29.395 29.762 0.019 0.000 1.414 356 H HN 0.243 nan 8.280 nan 0.000 0.545 357 A N 1.350 124.254 122.820 0.140 0.000 1.883 357 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 357 A C 2.521 180.083 177.584 -0.037 0.000 1.186 357 A CA 1.099 53.172 52.037 0.060 0.000 0.624 357 A CB -0.926 18.098 19.000 0.040 0.000 0.822 357 A HN 0.306 nan 8.150 nan 0.000 0.444 358 L N -1.196 119.994 121.223 -0.055 0.000 2.362 358 L HA -0.104 4.235 4.340 -0.001 0.000 0.219 358 L C 1.936 178.823 176.870 0.028 0.000 1.134 358 L CA 1.106 55.919 54.840 -0.045 0.000 0.807 358 L CB -0.233 41.808 42.059 -0.029 0.000 0.927 358 L HN 0.365 nan 8.230 nan 0.000 0.447 359 K N -1.017 119.416 120.400 0.055 0.000 2.374 359 K HA 0.047 4.367 4.320 -0.001 0.000 0.196 359 K C 0.427 177.081 176.600 0.089 0.000 1.023 359 K CA -0.188 56.146 56.287 0.078 0.000 1.103 359 K CB 0.257 32.818 32.500 0.102 0.000 0.848 359 K HN 0.180 nan 8.250 nan 0.000 0.528 360 D N 0.548 121.005 120.400 0.095 0.000 2.382 360 D HA 0.035 4.675 4.640 -0.001 0.000 0.245 360 D C 0.864 177.223 176.300 0.098 0.000 1.120 360 D CA -0.014 54.054 54.000 0.114 0.000 0.890 360 D CB 1.440 42.328 40.800 0.146 0.000 1.201 360 D HN 0.126 nan 8.370 nan 0.000 0.433 361 A N 3.497 126.369 122.820 0.085 0.000 1.978 361 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 361 A C 2.365 179.988 177.584 0.066 0.000 1.170 361 A CA 1.147 53.220 52.037 0.061 0.000 0.636 361 A CB -0.617 18.398 19.000 0.024 0.000 0.810 361 A HN 0.803 nan 8.150 nan 0.000 0.448 362 C N -1.085 118.261 119.300 0.077 0.000 2.432 362 C HA 0.110 4.569 4.460 -0.001 0.000 0.280 362 C C 3.215 178.286 174.990 0.135 0.000 1.353 362 C CA 0.434 59.498 59.018 0.077 0.000 1.766 362 C CB -1.416 26.358 27.740 0.057 0.000 1.924 362 C HN 0.723 nan 8.230 nan 0.000 0.509 363 A N 0.556 123.474 122.820 0.163 0.000 1.940 363 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 363 A C 2.016 179.757 177.584 0.262 0.000 1.176 363 A CA 1.563 53.775 52.037 0.291 0.000 0.631 363 A CB -0.618 18.503 19.000 0.202 0.000 0.814 363 A HN 0.501 nan 8.150 nan 0.000 0.446 364 L N 0.622 121.942 121.223 0.160 0.000 2.129 364 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 364 L C 2.420 179.346 176.870 0.092 0.000 1.087 364 L CA 2.773 57.684 54.840 0.119 0.000 0.757 364 L CB -0.680 41.434 42.059 0.092 0.000 0.896 364 L HN 0.562 nan 8.230 nan 0.000 0.434 365 T N -3.771 110.838 114.554 0.092 0.000 3.107 365 T HA 0.091 4.440 4.350 -0.001 0.000 0.249 365 T C 0.865 175.585 174.700 0.032 0.000 1.096 365 T CA -0.138 62.001 62.100 0.064 0.000 1.012 365 T CB -0.869 68.046 68.868 0.079 0.000 0.977 365 T HN 0.313 nan 8.240 nan 0.000 0.527 366 N N 3.244 121.952 118.700 0.014 0.000 2.454 366 N HA 0.106 4.845 4.740 -0.001 0.000 0.254 366 N C -0.979 174.450 175.510 -0.136 0.000 1.228 366 N CA -1.463 51.521 53.050 -0.110 0.000 0.900 366 N CB 1.017 39.247 38.487 -0.429 0.000 1.089 366 N HN -0.017 nan 8.380 nan 0.000 0.449 367 P HA -0.154 nan 4.420 nan 0.000 0.219 367 P C -0.305 176.911 177.300 -0.140 0.000 1.150 367 P CA 1.193 64.233 63.100 -0.101 0.000 0.814 367 P CB 0.280 31.937 31.700 -0.072 0.000 0.787 368 R N 0.691 121.058 120.500 -0.222 0.000 2.310 368 R HA 0.206 4.546 4.340 -0.001 0.000 0.324 368 R C -0.375 175.792 176.300 -0.222 0.000 0.955 368 R CA -0.496 55.464 56.100 -0.234 0.000 0.830 368 R CB 0.673 30.747 30.300 -0.377 0.000 1.154 368 R HN -0.068 nan 8.270 nan 0.000 0.458 369 Q N 2.307 122.059 119.800 -0.079 0.000 2.274 369 Q HA 0.353 4.693 4.340 -0.001 0.000 0.256 369 Q C -0.133 175.973 176.000 0.176 0.000 0.927 369 Q CA -0.264 55.575 55.803 0.060 0.000 0.939 369 Q CB 2.049 30.827 28.738 0.067 0.000 1.201 369 Q HN 0.857 nan 8.270 nan 0.000 0.426 370 G N 1.606 110.625 108.800 0.364 0.000 2.685 370 G HA2 0.571 4.530 3.960 -0.001 0.000 0.298 370 G HA3 0.571 4.530 3.960 -0.001 0.000 0.298 370 G C -1.025 174.005 174.900 0.216 0.000 1.277 370 G CA -0.750 44.547 45.100 0.329 0.000 0.986 370 G HN 0.598 nan 8.290 nan 0.000 0.487 371 D N -1.664 118.826 120.400 0.150 0.000 2.326 371 D HA 0.226 4.866 4.640 -0.001 0.000 0.251 371 D C 1.137 177.472 176.300 0.058 0.000 1.023 371 D CA -0.698 53.355 54.000 0.090 0.000 0.966 371 D CB 1.210 42.051 40.800 0.068 0.000 1.156 371 D HN 0.362 nan 8.370 nan 0.000 0.494 372 Q N -0.593 119.225 119.800 0.030 0.000 2.325 372 Q HA -0.257 4.083 4.340 -0.001 0.000 0.211 372 Q C 1.405 177.411 176.000 0.010 0.000 0.988 372 Q CA 1.361 57.168 55.803 0.006 0.000 0.887 372 Q CB -0.116 28.617 28.738 -0.009 0.000 0.915 372 Q HN 0.509 nan 8.270 nan 0.000 0.440 373 K N 0.470 120.884 120.400 0.024 0.000 2.284 373 K HA -0.041 4.278 4.320 -0.001 0.000 0.198 373 K C 1.541 178.163 176.600 0.037 0.000 1.048 373 K CA 0.392 56.694 56.287 0.024 0.000 0.987 373 K CB 0.396 32.910 32.500 0.024 0.000 0.800 373 K HN 0.136 nan 8.250 nan 0.000 0.486 374 E N 0.002 120.237 120.200 0.059 0.000 2.072 374 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 374 E C 1.801 178.393 176.600 -0.014 0.000 0.982 374 E CA 1.042 57.489 56.400 0.079 0.000 0.803 374 E CB 0.231 30.045 29.700 0.191 0.000 0.755 374 E HN 0.046 nan 8.360 nan 0.000 0.453 375 V N 1.656 121.544 119.914 -0.044 0.000 2.490 375 V HA -0.234 3.886 4.120 -0.001 0.000 0.250 375 V C 2.013 178.114 176.094 0.012 0.000 1.061 375 V CA 1.676 63.888 62.300 -0.146 0.000 1.064 375 V CB -0.424 31.297 31.823 -0.171 0.000 0.670 375 V HN 0.226 nan 8.190 nan 0.000 0.461 376 E N -0.016 120.228 120.200 0.074 0.000 2.047 376 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 376 E C 2.269 178.933 176.600 0.107 0.000 0.987 376 E CA 1.402 57.878 56.400 0.127 0.000 0.799 376 E CB -0.100 29.623 29.700 0.038 0.000 0.752 376 E HN 0.683 nan 8.360 nan 0.000 0.449 377 E N 0.717 120.944 120.200 0.044 0.000 2.150 377 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 377 E C 2.203 178.815 176.600 0.019 0.000 0.985 377 E CA 0.308 56.727 56.400 0.032 0.000 0.814 377 E CB 0.007 29.726 29.700 0.031 0.000 0.752 377 E HN 0.229 nan 8.360 nan 0.000 0.466 378 L N 0.141 121.335 121.223 -0.049 0.000 2.017 378 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 378 L C 2.121 178.938 176.870 -0.089 0.000 1.073 378 L CA 1.146 55.895 54.840 -0.151 0.000 0.745 378 L CB -0.145 41.675 42.059 -0.398 0.000 0.894 378 L HN 0.070 nan 8.230 nan 0.000 0.432 379 F N 0.319 120.236 119.950 -0.054 0.000 2.043 379 F HA -0.301 4.225 4.527 -0.001 0.000 0.297 379 F C 2.374 178.281 175.800 0.179 0.000 1.121 379 F CA 1.851 59.873 58.000 0.038 0.000 1.199 379 F CB -0.777 38.269 39.000 0.077 0.000 0.968 379 F HN -0.009 nan 8.300 nan 0.000 0.478 380 L N -0.307 121.106 121.223 0.318 0.000 2.081 380 L HA -0.286 4.053 4.340 -0.001 0.000 0.212 380 L C 2.481 179.454 176.870 0.173 0.000 1.080 380 L CA 1.729 56.666 54.840 0.162 0.000 0.754 380 L CB -1.122 40.925 42.059 -0.021 0.000 0.893 380 L HN 0.266 nan 8.230 nan 0.000 0.433 381 S N -0.435 115.299 115.700 0.057 0.000 2.507 381 S HA -0.027 4.443 4.470 -0.001 0.000 0.235 381 S C 1.822 176.267 174.600 -0.259 0.000 0.988 381 S CA 0.651 58.823 58.200 -0.047 0.000 0.944 381 S CB -0.133 63.042 63.200 -0.042 0.000 0.762 381 S HN 0.364 nan 8.310 nan 0.000 0.526 382 A N 0.016 122.688 122.820 -0.248 0.000 2.147 382 A HA 0.483 4.803 4.320 -0.001 0.000 0.211 382 A C 0.532 177.987 177.584 -0.214 0.000 1.160 382 A CA -0.347 51.380 52.037 -0.516 0.000 0.781 382 A CB -0.360 18.409 19.000 -0.386 0.000 0.842 382 A HN 0.435 nan 8.150 nan 0.000 0.475 383 F N 0.000 119.872 119.950 -0.130 0.000 2.286 383 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 383 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 383 F CB 0.000 38.964 39.000 -0.060 0.000 1.145 383 F HN 0.000 nan 8.300 nan 0.000 0.574