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 1rab_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 N N 0.385 119.110 118.700 0.042 0.000 2.444 2 N HA 0.406 5.144 4.740 -0.002 0.000 0.255 2 N C -1.554 174.022 175.510 0.109 0.000 1.255 2 N CA -0.445 52.649 53.050 0.073 0.000 0.933 2 N CB 0.445 38.982 38.487 0.082 0.000 1.143 2 N HN 0.239 nan 8.380 nan 0.000 0.453 3 P HA -0.131 nan 4.420 nan 0.000 0.218 3 P C 0.895 178.238 177.300 0.072 0.000 1.149 3 P CA 1.243 64.385 63.100 0.070 0.000 0.817 3 P CB 0.192 31.923 31.700 0.051 0.000 0.785 4 L N -2.555 118.715 121.223 0.078 0.000 2.592 4 L HA 0.096 4.435 4.340 -0.002 0.000 0.227 4 L C 1.057 177.944 176.870 0.029 0.000 1.127 4 L CA -0.553 54.316 54.840 0.048 0.000 0.884 4 L CB -0.669 41.420 42.059 0.050 0.000 1.065 4 L HN -0.082 nan 8.230 nan 0.000 0.457 5 Y N 2.304 122.602 120.300 -0.003 0.000 2.802 5 Y HA -0.167 4.382 4.550 -0.003 0.000 0.333 5 Y C 1.258 177.140 175.900 -0.031 0.000 1.244 5 Y CA 0.407 58.500 58.100 -0.011 0.000 1.558 5 Y CB -0.131 38.326 38.460 -0.005 0.000 1.233 5 Y HN 0.212 nan 8.280 nan 0.000 0.547 6 Q N 2.273 121.541 119.800 -0.887 0.000 2.494 6 Q HA -0.290 4.048 4.340 -0.002 0.000 0.266 6 Q C -0.807 174.926 176.000 -0.445 0.000 1.053 6 Q CA 0.951 56.336 55.803 -0.697 0.000 1.029 6 Q CB -0.533 27.662 28.738 -0.905 0.000 1.423 6 Q HN 0.753 nan 8.270 nan 0.000 0.516 7 K N 0.404 120.613 120.400 -0.317 0.000 2.110 7 K HA 0.295 4.614 4.320 -0.002 0.000 0.263 7 K C -0.382 176.076 176.600 -0.236 0.000 0.975 7 K CA -0.733 55.406 56.287 -0.247 0.000 0.895 7 K CB 0.702 33.145 32.500 -0.096 0.000 1.060 7 K HN 0.178 nan 8.250 nan 0.000 0.448 8 H N 2.436 121.486 119.070 -0.033 0.000 2.582 8 H HA 0.174 4.729 4.556 -0.002 0.000 0.345 8 H C -0.054 175.279 175.328 0.007 0.000 1.104 8 H CA -0.011 56.028 56.048 -0.015 0.000 1.390 8 H CB 0.804 30.555 29.762 -0.017 0.000 1.461 8 H HN 0.237 nan 8.280 nan 0.000 0.551 9 I N 5.179 125.840 120.570 0.152 0.000 2.555 9 I HA 0.099 4.268 4.170 -0.002 0.000 0.275 9 I C 0.929 177.113 176.117 0.111 0.000 1.082 9 I CA 0.097 61.466 61.300 0.114 0.000 1.167 9 I CB 0.106 38.175 38.000 0.115 0.000 1.312 9 I HN 0.564 nan 8.210 nan 0.000 0.493 10 I N 1.852 122.478 120.570 0.093 0.000 3.718 10 I HA 0.100 4.269 4.170 -0.002 0.000 0.297 10 I C 0.907 177.069 176.117 0.074 0.000 1.220 10 I CA 0.565 61.907 61.300 0.070 0.000 1.381 10 I CB 0.613 38.635 38.000 0.036 0.000 1.238 10 I HN 0.459 nan 8.210 nan 0.000 0.448 11 S N -0.321 115.423 115.700 0.073 0.000 2.546 11 S HA 0.379 4.847 4.470 -0.002 0.000 0.274 11 S C 0.669 175.316 174.600 0.078 0.000 1.121 11 S CA -0.630 57.615 58.200 0.075 0.000 0.887 11 S CB 1.334 64.567 63.200 0.055 0.000 1.094 11 S HN 0.047 nan 8.310 nan 0.000 0.474 12 I N 3.517 124.137 120.570 0.085 0.000 2.454 12 I HA -0.116 4.053 4.170 -0.002 0.000 0.254 12 I C 2.202 178.357 176.117 0.063 0.000 1.156 12 I CA 1.224 62.572 61.300 0.081 0.000 1.433 12 I CB -1.194 36.858 38.000 0.087 0.000 1.082 12 I HN 0.754 nan 8.210 nan 0.000 0.432 13 N N 0.719 119.452 118.700 0.056 0.000 2.289 13 N HA -0.182 4.557 4.740 -0.002 0.000 0.184 13 N C 0.761 176.290 175.510 0.031 0.000 1.016 13 N CA 1.056 54.131 53.050 0.041 0.000 0.872 13 N CB 0.133 38.642 38.487 0.036 0.000 0.973 13 N HN 0.350 nan 8.380 nan 0.000 0.433 14 D N 0.237 120.659 120.400 0.037 0.000 2.349 14 D HA 0.119 4.757 4.640 -0.002 0.000 0.215 14 D C 0.080 176.402 176.300 0.036 0.000 1.016 14 D CA 0.355 54.375 54.000 0.034 0.000 0.870 14 D CB 0.375 41.200 40.800 0.040 0.000 0.917 14 D HN 0.232 nan 8.370 nan 0.000 0.524 15 L N 0.894 122.142 121.223 0.042 0.000 2.313 15 L HA 0.323 4.662 4.340 -0.002 0.000 0.283 15 L C 0.741 177.628 176.870 0.027 0.000 1.013 15 L CA -0.801 54.065 54.840 0.044 0.000 0.816 15 L CB 1.834 43.931 42.059 0.064 0.000 1.236 15 L HN -0.169 nan 8.230 nan 0.000 0.419 16 S N 2.145 117.853 115.700 0.013 0.000 2.634 16 S HA 0.242 4.711 4.470 -0.002 0.000 0.261 16 S C 1.053 175.631 174.600 -0.037 0.000 1.271 16 S CA -0.501 57.688 58.200 -0.019 0.000 0.985 16 S CB 1.312 64.503 63.200 -0.016 0.000 0.968 16 S HN 0.740 nan 8.310 nan 0.000 0.568 17 R N 0.349 120.775 120.500 -0.123 0.000 2.083 17 R HA -0.144 4.194 4.340 -0.002 0.000 0.237 17 R C 1.286 177.564 176.300 -0.037 0.000 1.137 17 R CA 2.138 58.095 56.100 -0.239 0.000 0.951 17 R CB -0.620 29.434 30.300 -0.410 0.000 0.851 17 R HN 0.746 nan 8.270 nan 0.000 0.434 18 D N 0.435 120.825 120.400 -0.016 0.000 2.117 18 D HA -0.147 4.491 4.640 -0.002 0.000 0.197 18 D C 1.469 177.807 176.300 0.063 0.000 0.987 18 D CA 1.215 55.237 54.000 0.037 0.000 0.829 18 D CB -0.390 40.424 40.800 0.022 0.000 0.961 18 D HN 0.266 nan 8.370 nan 0.000 0.460 19 D N 0.486 120.918 120.400 0.053 0.000 2.117 19 D HA -0.096 4.543 4.640 -0.002 0.000 0.197 19 D C 2.368 178.727 176.300 0.099 0.000 0.987 19 D CA 0.396 54.436 54.000 0.068 0.000 0.829 19 D CB -0.351 40.483 40.800 0.056 0.000 0.961 19 D HN 0.252 nan 8.370 nan 0.000 0.460 20 L N 0.672 121.972 121.223 0.128 0.000 2.083 20 L HA -0.122 4.216 4.340 -0.002 0.000 0.209 20 L C 2.067 179.059 176.870 0.204 0.000 1.083 20 L CA 0.908 55.859 54.840 0.186 0.000 0.752 20 L CB -0.405 41.825 42.059 0.285 0.000 0.899 20 L HN 0.058 nan 8.230 nan 0.000 0.433 21 N N 0.069 118.895 118.700 0.210 0.000 2.300 21 N HA -0.124 4.615 4.740 -0.002 0.000 0.179 21 N C 1.891 177.481 175.510 0.133 0.000 1.016 21 N CA 0.856 54.019 53.050 0.189 0.000 0.876 21 N CB 0.060 38.661 38.487 0.191 0.000 0.979 21 N HN 0.195 nan 8.380 nan 0.000 0.432 22 L N 1.524 122.812 121.223 0.110 0.000 2.056 22 L HA -0.065 4.274 4.340 -0.002 0.000 0.207 22 L C 2.080 179.000 176.870 0.084 0.000 1.078 22 L CA 1.302 56.194 54.840 0.086 0.000 0.749 22 L CB -0.589 41.514 42.059 0.073 0.000 0.901 22 L HN -0.159 nan 8.230 nan 0.000 0.433 23 V N -0.382 119.586 119.914 0.090 0.000 2.295 23 V HA -0.286 3.832 4.120 -0.002 0.000 0.246 23 V C 2.573 178.711 176.094 0.074 0.000 1.049 23 V CA 1.817 64.161 62.300 0.074 0.000 1.024 23 V CB -0.648 31.223 31.823 0.080 0.000 0.648 23 V HN 0.387 nan 8.190 nan 0.000 0.447 24 L N 0.155 121.456 121.223 0.129 0.000 2.141 24 L HA -0.060 4.278 4.340 -0.002 0.000 0.209 24 L C 2.525 179.516 176.870 0.201 0.000 1.094 24 L CA 2.025 56.993 54.840 0.212 0.000 0.763 24 L CB -1.151 41.058 42.059 0.251 0.000 0.908 24 L HN 0.284 nan 8.230 nan 0.000 0.437 25 A N -1.081 121.820 122.820 0.134 0.000 1.845 25 A HA -0.208 4.111 4.320 -0.002 0.000 0.215 25 A C 2.352 179.980 177.584 0.075 0.000 1.195 25 A CA 2.338 54.439 52.037 0.106 0.000 0.616 25 A CB -1.121 17.929 19.000 0.082 0.000 0.832 25 A HN 0.416 nan 8.150 nan 0.000 0.443 26 T N 0.691 115.276 114.554 0.051 0.000 2.684 26 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 26 T C 2.150 176.847 174.700 -0.006 0.000 1.036 26 T CA 1.831 63.947 62.100 0.027 0.000 1.148 26 T CB -0.564 68.321 68.868 0.028 0.000 0.863 26 T HN 0.611 nan 8.240 nan 0.000 0.436 27 A N 1.352 124.134 122.820 -0.063 0.000 1.972 27 A HA 0.237 4.556 4.320 -0.002 0.000 0.219 27 A C 2.632 180.077 177.584 -0.231 0.000 1.169 27 A CA 1.639 53.553 52.037 -0.204 0.000 0.635 27 A CB -0.979 17.746 19.000 -0.458 0.000 0.810 27 A HN 0.528 nan 8.150 nan 0.000 0.446 28 A N -0.196 122.608 122.820 -0.027 0.000 1.969 28 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 28 A C 2.083 179.675 177.584 0.013 0.000 1.169 28 A CA 1.670 53.789 52.037 0.136 0.000 0.635 28 A CB -0.299 18.860 19.000 0.265 0.000 0.810 28 A HN 0.558 nan 8.150 nan 0.000 0.445 29 K N -0.394 120.009 120.400 0.005 0.000 2.076 29 K HA 0.107 4.425 4.320 -0.002 0.000 0.204 29 K C 1.772 178.359 176.600 -0.021 0.000 1.051 29 K CA 1.044 57.328 56.287 -0.004 0.000 0.949 29 K CB -0.320 32.187 32.500 0.011 0.000 0.726 29 K HN 0.404 nan 8.250 nan 0.000 0.443 30 L N 1.441 122.659 121.223 -0.008 0.000 2.083 30 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 30 L C 2.606 179.464 176.870 -0.020 0.000 1.083 30 L CA 1.236 56.096 54.840 0.033 0.000 0.752 30 L CB -0.324 41.792 42.059 0.095 0.000 0.899 30 L HN 0.191 nan 8.230 nan 0.000 0.433 31 K N 0.297 120.547 120.400 -0.250 0.000 2.002 31 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 31 K C 2.168 178.562 176.600 -0.344 0.000 1.048 31 K CA 1.498 57.327 56.287 -0.763 0.000 0.930 31 K CB -0.132 31.810 32.500 -0.929 0.000 0.714 31 K HN 0.255 nan 8.250 nan 0.000 0.438 32 A N 1.027 123.739 122.820 -0.179 0.000 1.902 32 A HA -0.086 4.232 4.320 -0.002 0.000 0.217 32 A C 0.429 177.982 177.584 -0.052 0.000 1.181 32 A CA 1.333 53.315 52.037 -0.093 0.000 0.623 32 A CB -0.124 18.847 19.000 -0.048 0.000 0.818 32 A HN 0.393 nan 8.150 nan 0.000 0.443 33 N N 0.233 118.914 118.700 -0.031 0.000 2.648 33 N HA 0.298 5.036 4.740 -0.002 0.000 0.261 33 N C -3.240 172.276 175.510 0.010 0.000 1.138 33 N CA -1.029 52.018 53.050 -0.006 0.000 0.804 33 N CB 1.668 40.155 38.487 -0.001 0.000 1.237 33 N HN 0.238 nan 8.380 nan 0.000 0.532 34 P HA 0.151 nan 4.420 nan 0.000 0.275 34 P C -0.764 176.560 177.300 0.040 0.000 1.228 34 P CA -0.155 62.975 63.100 0.051 0.000 0.786 34 P CB 1.325 33.066 31.700 0.067 0.000 0.927 35 Q N 2.372 122.199 119.800 0.045 0.000 2.932 35 Q HA 0.258 4.597 4.340 -0.002 0.000 0.248 35 Q C -1.939 174.079 176.000 0.030 0.000 0.982 35 Q CA -1.376 54.446 55.803 0.031 0.000 0.730 35 Q CB 1.267 30.021 28.738 0.026 0.000 1.249 35 Q HN 0.305 nan 8.270 nan 0.000 0.476 36 P HA -0.122 nan 4.420 nan 0.000 0.228 36 P C -0.177 177.131 177.300 0.013 0.000 1.151 36 P CA 1.042 64.158 63.100 0.026 0.000 0.770 36 P CB 0.349 32.064 31.700 0.025 0.000 0.786 37 E N -1.830 118.370 120.200 -0.001 0.000 2.812 37 E HA 0.106 4.455 4.350 -0.002 0.000 0.211 37 E C 0.950 177.529 176.600 -0.036 0.000 0.986 37 E CA -0.231 56.154 56.400 -0.025 0.000 1.119 37 E CB -0.084 29.598 29.700 -0.029 0.000 1.046 37 E HN 0.001 nan 8.360 nan 0.000 0.474 38 L N 0.288 121.504 121.223 -0.012 0.000 2.046 38 L HA -0.055 4.283 4.340 -0.002 0.000 0.208 38 L C 1.114 177.976 176.870 -0.013 0.000 1.077 38 L CA 1.874 56.710 54.840 -0.006 0.000 0.747 38 L CB 0.164 42.231 42.059 0.013 0.000 0.896 38 L HN 0.209 nan 8.230 nan 0.000 0.432 39 L N -0.060 121.156 121.223 -0.013 0.000 3.062 39 L HA 0.185 4.524 4.340 -0.002 0.000 0.255 39 L C 0.388 177.229 176.870 -0.048 0.000 1.274 39 L CA -0.349 54.485 54.840 -0.009 0.000 1.047 39 L CB -0.201 41.867 42.059 0.015 0.000 1.402 39 L HN 0.094 nan 8.230 nan 0.000 0.550 40 K N 0.620 120.945 120.400 -0.125 0.000 2.511 40 K HA -0.075 4.243 4.320 -0.002 0.000 0.280 40 K C 0.322 176.702 176.600 -0.366 0.000 1.008 40 K CA 0.726 56.849 56.287 -0.273 0.000 1.050 40 K CB 0.021 32.271 32.500 -0.417 0.000 0.889 40 K HN 0.341 nan 8.250 nan 0.000 0.484 41 H N 0.092 119.183 119.070 0.035 0.000 3.428 41 H HA -0.149 4.406 4.556 -0.002 0.000 0.204 41 H C -0.572 174.777 175.328 0.034 0.000 1.078 41 H CA 0.554 56.621 56.048 0.032 0.000 1.183 41 H CB -0.590 29.190 29.762 0.029 0.000 1.132 41 H HN 0.423 nan 8.280 nan 0.000 0.323 42 K N 1.466 121.920 120.400 0.091 0.000 2.130 42 K HA 0.549 4.867 4.320 -0.002 0.000 0.268 42 K C 0.002 176.638 176.600 0.061 0.000 0.983 42 K CA -0.623 55.708 56.287 0.073 0.000 0.893 42 K CB 2.276 34.806 32.500 0.049 0.000 1.066 42 K HN -0.019 nan 8.250 nan 0.000 0.450 43 V N 4.746 124.694 119.914 0.056 0.000 2.357 43 V HA 0.316 4.434 4.120 -0.002 0.000 0.284 43 V C -0.015 176.097 176.094 0.030 0.000 1.018 43 V CA -0.926 61.399 62.300 0.042 0.000 0.841 43 V CB 1.271 33.125 31.823 0.052 0.000 0.991 43 V HN 0.498 nan 8.190 nan 0.000 0.437 44 I N 3.731 124.302 120.570 0.003 0.000 2.428 44 I HA 0.648 4.817 4.170 -0.002 0.000 0.296 44 I C 0.565 176.663 176.117 -0.031 0.000 0.985 44 I CA -0.606 60.684 61.300 -0.017 0.000 1.260 44 I CB 1.511 39.487 38.000 -0.039 0.000 1.389 44 I HN 0.641 nan 8.210 nan 0.000 0.484 45 A N 3.925 126.720 122.820 -0.042 0.000 2.276 45 A HA 0.474 4.793 4.320 -0.002 0.000 0.316 45 A C 0.166 177.656 177.584 -0.157 0.000 1.229 45 A CA -0.366 51.631 52.037 -0.067 0.000 0.851 45 A CB 0.691 19.673 19.000 -0.030 0.000 1.165 45 A HN 0.660 nan 8.150 nan 0.000 0.513 46 S N 2.037 117.621 115.700 -0.192 0.000 2.665 46 S HA 0.283 4.752 4.470 -0.002 0.000 0.230 46 S C -0.482 173.864 174.600 -0.425 0.000 1.326 46 S CA -0.474 57.611 58.200 -0.191 0.000 1.055 46 S CB -0.816 62.346 63.200 -0.063 0.000 1.178 46 S HN 0.707 nan 8.310 nan 0.000 0.489 47 C N 5.426 124.327 119.300 -0.665 0.000 2.210 47 C HA 0.374 4.833 4.460 -0.002 0.000 0.377 47 C C 0.044 174.400 174.990 -1.057 0.000 1.037 47 C CA -0.766 57.508 59.018 -1.239 0.000 1.405 47 C CB -2.340 24.892 27.740 -0.846 0.000 1.802 47 C HN 0.739 nan 8.230 nan 0.000 0.495 48 F N 2.585 122.053 119.950 -0.803 0.000 2.451 48 F HA 0.300 4.826 4.527 -0.003 0.000 0.356 48 F C 0.944 176.659 175.800 -0.140 0.000 1.178 48 F CA -0.848 56.956 58.000 -0.328 0.000 1.210 48 F CB -0.078 38.800 39.000 -0.203 0.000 1.504 48 F HN 0.526 nan 8.300 nan 0.000 0.598 49 F N 0.319 120.313 119.950 0.073 0.000 2.641 49 F HA -0.056 4.470 4.527 -0.002 0.000 0.298 49 F C 1.139 176.950 175.800 0.019 0.000 1.146 49 F CA 0.499 58.573 58.000 0.123 0.000 1.464 49 F CB -0.161 38.822 39.000 -0.029 0.000 1.101 49 F HN 0.293 nan 8.300 nan 0.000 0.585 50 E N 0.648 120.954 120.200 0.177 0.000 2.260 50 E HA 0.574 4.923 4.350 -0.002 0.000 0.266 50 E C -0.924 175.801 176.600 0.209 0.000 0.887 50 E CA -0.827 55.654 56.400 0.134 0.000 0.777 50 E CB 1.456 31.206 29.700 0.083 0.000 1.205 50 E HN 0.010 nan 8.360 nan 0.000 0.414 51 A N 3.065 125.983 122.820 0.163 0.000 2.407 51 A HA 0.425 4.743 4.320 -0.002 0.000 0.248 51 A C -0.060 177.609 177.584 0.142 0.000 1.082 51 A CA 0.072 52.200 52.037 0.152 0.000 0.785 51 A CB 0.856 19.906 19.000 0.083 0.000 1.020 51 A HN 0.418 nan 8.150 nan 0.000 0.489 52 S N 1.327 117.086 115.700 0.099 0.000 2.357 52 S HA 0.274 4.743 4.470 -0.002 0.000 0.209 52 S C 0.697 175.255 174.600 -0.070 0.000 0.981 52 S CA 0.051 58.288 58.200 0.063 0.000 1.106 52 S CB 0.185 63.492 63.200 0.179 0.000 1.266 52 S HN 0.715 nan 8.310 nan 0.000 0.410 53 T N 3.560 118.083 114.554 -0.052 0.000 2.720 53 T HA -0.096 4.252 4.350 -0.002 0.000 0.268 53 T C 1.853 176.503 174.700 -0.084 0.000 1.037 53 T CA 1.375 63.421 62.100 -0.089 0.000 1.144 53 T CB -0.178 68.664 68.868 -0.045 0.000 0.864 53 T HN 0.595 nan 8.240 nan 0.000 0.444 54 R N 0.130 120.616 120.500 -0.024 0.000 2.092 54 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 54 R C 2.321 178.629 176.300 0.014 0.000 1.119 54 R CA 1.456 57.558 56.100 0.003 0.000 0.970 54 R CB -0.227 30.097 30.300 0.040 0.000 0.864 54 R HN 0.284 nan 8.270 nan 0.000 0.440 55 T N -0.239 114.341 114.554 0.043 0.000 2.978 55 T HA -0.009 4.339 4.350 -0.002 0.000 0.262 55 T C 1.655 176.382 174.700 0.046 0.000 1.063 55 T CA 0.643 62.832 62.100 0.149 0.000 1.140 55 T CB -0.017 69.050 68.868 0.333 0.000 0.886 55 T HN 0.257 nan 8.240 nan 0.000 0.470 56 R N 0.751 121.042 120.500 -0.349 0.000 2.062 56 R HA 0.067 4.406 4.340 -0.002 0.000 0.231 56 R C 2.290 178.466 176.300 -0.207 0.000 1.136 56 R CA 1.065 56.758 56.100 -0.679 0.000 0.948 56 R CB -0.360 29.349 30.300 -0.985 0.000 0.845 56 R HN 0.325 nan 8.270 nan 0.000 0.430 57 L N 0.160 121.302 121.223 -0.136 0.000 2.131 57 L HA -0.151 4.187 4.340 -0.002 0.000 0.210 57 L C 2.628 179.491 176.870 -0.013 0.000 1.092 57 L CA 1.318 56.125 54.840 -0.056 0.000 0.759 57 L CB -0.536 41.494 42.059 -0.048 0.000 0.903 57 L HN 0.313 nan 8.230 nan 0.000 0.435 58 S N -0.228 115.466 115.700 -0.009 0.000 2.383 58 S HA -0.137 4.331 4.470 -0.002 0.000 0.227 58 S C 1.917 176.507 174.600 -0.016 0.000 1.026 58 S CA 1.027 59.201 58.200 -0.044 0.000 0.981 58 S CB -0.193 62.962 63.200 -0.075 0.000 0.818 58 S HN 0.279 nan 8.310 nan 0.000 0.472 59 F N 1.854 121.787 119.950 -0.028 0.000 2.128 59 F HA 0.105 4.631 4.527 -0.002 0.000 0.295 59 F C 2.570 178.342 175.800 -0.047 0.000 1.100 59 F CA 1.477 59.474 58.000 -0.005 0.000 1.260 59 F CB -0.420 38.622 39.000 0.070 0.000 1.009 59 F HN 0.281 nan 8.300 nan 0.000 0.476 60 E N -0.759 119.531 120.200 0.150 0.000 2.077 60 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 60 E C 2.090 178.698 176.600 0.013 0.000 0.989 60 E CA 1.772 58.175 56.400 0.005 0.000 0.800 60 E CB -0.334 29.364 29.700 -0.004 0.000 0.746 60 E HN 0.319 nan 8.360 nan 0.000 0.452 61 T N 0.689 115.282 114.554 0.064 0.000 2.746 61 T HA -0.129 4.219 4.350 -0.002 0.000 0.267 61 T C 2.129 176.844 174.700 0.024 0.000 1.039 61 T CA 1.302 63.444 62.100 0.069 0.000 1.142 61 T CB -0.179 68.694 68.868 0.008 0.000 0.866 61 T HN 0.044 nan 8.240 nan 0.000 0.444 62 S N 1.294 116.986 115.700 -0.013 0.000 2.370 62 S HA -0.063 4.406 4.470 -0.002 0.000 0.226 62 S C 2.098 176.705 174.600 0.011 0.000 1.033 62 S CA 1.246 59.430 58.200 -0.027 0.000 1.011 62 S CB -0.390 62.789 63.200 -0.035 0.000 0.852 62 S HN 0.432 nan 8.310 nan 0.000 0.457 63 M N 0.369 119.970 119.600 0.001 0.000 2.117 63 M HA -0.106 4.373 4.480 -0.002 0.000 0.262 63 M C 2.039 178.306 176.300 -0.055 0.000 1.065 63 M CA 1.314 56.580 55.300 -0.057 0.000 1.114 63 M CB -0.466 32.036 32.600 -0.163 0.000 1.361 63 M HN 0.293 nan 8.290 nan 0.000 0.408 64 H N -0.106 118.977 119.070 0.022 0.000 2.462 64 H HA 0.078 4.633 4.556 -0.002 0.000 0.292 64 H C 1.924 177.256 175.328 0.006 0.000 1.049 64 H CA 0.972 57.026 56.048 0.011 0.000 1.334 64 H CB -0.080 29.685 29.762 0.005 0.000 1.404 64 H HN 0.301 nan 8.280 nan 0.000 0.544 65 R N 0.522 121.088 120.500 0.110 0.000 2.276 65 R HA 0.051 4.390 4.340 -0.002 0.000 0.203 65 R C 1.172 177.507 176.300 0.058 0.000 1.017 65 R CA 0.310 56.450 56.100 0.068 0.000 1.010 65 R CB 0.162 30.485 30.300 0.038 0.000 0.900 65 R HN 0.283 nan 8.270 nan 0.000 0.469 66 L N -0.477 120.778 121.223 0.053 0.000 2.769 66 L HA 0.273 4.611 4.340 -0.002 0.000 0.240 66 L C 0.928 177.818 176.870 0.033 0.000 1.163 66 L CA 0.088 54.952 54.840 0.040 0.000 0.962 66 L CB 0.628 42.708 42.059 0.034 0.000 1.258 66 L HN 0.272 nan 8.230 nan 0.000 0.513 67 G N 0.287 109.120 108.800 0.054 0.000 2.159 67 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.256 67 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.256 67 G C 0.424 175.358 174.900 0.057 0.000 0.977 67 G CA 0.139 45.270 45.100 0.052 0.000 0.652 67 G HN 0.506 nan 8.290 nan 0.000 0.531 68 A N -0.268 122.581 122.820 0.049 0.000 2.313 68 A HA 0.816 5.134 4.320 -0.002 0.000 0.261 68 A C 0.832 178.444 177.584 0.047 0.000 1.090 68 A CA 0.836 52.889 52.037 0.027 0.000 0.807 68 A CB 0.756 19.752 19.000 -0.006 0.000 1.055 68 A HN 0.918 nan 8.150 nan 0.000 0.492 69 S N -1.254 114.473 115.700 0.045 0.000 2.672 69 S HA 0.615 5.083 4.470 -0.002 0.000 0.276 69 S C -0.555 174.041 174.600 -0.008 0.000 1.207 69 S CA -0.398 57.839 58.200 0.063 0.000 1.002 69 S CB 1.132 64.376 63.200 0.074 0.000 0.998 69 S HN 0.657 nan 8.310 nan 0.000 0.542 70 V N 2.463 122.382 119.914 0.008 0.000 2.686 70 V HA 0.594 4.712 4.120 -0.002 0.000 0.306 70 V C -0.595 175.502 176.094 0.006 0.000 1.065 70 V CA -0.733 61.541 62.300 -0.042 0.000 0.894 70 V CB 1.657 33.405 31.823 -0.126 0.000 1.004 70 V HN 0.745 nan 8.190 nan 0.000 0.424 71 V N 1.245 121.158 119.914 -0.002 0.000 3.001 71 V HA 1.165 5.284 4.120 -0.002 0.000 0.314 71 V C 0.172 176.258 176.094 -0.013 0.000 1.099 71 V CA 0.133 62.443 62.300 0.018 0.000 0.989 71 V CB 1.461 33.309 31.823 0.042 0.000 1.040 71 V HN 1.444 nan 8.190 nan 0.000 0.434 72 G N 1.191 109.989 108.800 -0.004 0.000 2.367 72 G HA2 0.653 4.612 3.960 -0.002 0.000 0.272 72 G HA3 0.653 4.612 3.960 -0.002 0.000 0.272 72 G C -1.463 173.394 174.900 -0.072 0.000 1.271 72 G CA 0.108 45.119 45.100 -0.148 0.000 0.893 72 G HN 2.084 nan 8.290 nan 0.000 0.485 73 F N -2.388 117.545 119.950 -0.027 0.000 3.122 73 F HA 0.909 5.435 4.527 -0.002 0.000 0.325 73 F C -0.535 175.268 175.800 0.005 0.000 1.162 73 F CA -0.751 57.233 58.000 -0.027 0.000 0.876 73 F CB 1.206 40.171 39.000 -0.057 0.000 1.429 73 F HN 0.961 nan 8.300 nan 0.000 0.484 74 S N -0.542 115.323 115.700 0.274 0.000 2.588 74 S HA 0.579 5.048 4.470 -0.002 0.000 0.275 74 S C -2.404 172.350 174.600 0.257 0.000 1.130 74 S CA -0.383 57.957 58.200 0.233 0.000 0.855 74 S CB 1.818 65.085 63.200 0.111 0.000 1.116 74 S HN 0.954 nan 8.310 nan 0.000 0.472 75 D N 1.528 122.050 120.400 0.203 0.000 2.381 75 D HA 0.356 4.995 4.640 -0.002 0.000 0.245 75 D C -1.412 174.945 176.300 0.094 0.000 1.297 75 D CA -0.204 53.880 54.000 0.140 0.000 0.931 75 D CB 0.628 41.522 40.800 0.156 0.000 1.334 75 D HN 0.291 nan 8.370 nan 0.000 0.535 76 S N 1.337 117.079 115.700 0.069 0.000 2.437 76 S HA 0.636 5.104 4.470 -0.002 0.000 0.305 76 S C 0.850 175.469 174.600 0.032 0.000 1.109 76 S CA -0.308 57.919 58.200 0.046 0.000 1.099 76 S CB 1.558 64.781 63.200 0.039 0.000 1.004 76 S HN 0.952 nan 8.310 nan 0.000 0.475 77 A N 2.533 125.366 122.820 0.021 0.000 2.715 77 A HA -0.228 4.091 4.320 -0.002 0.000 0.301 77 A C 0.530 178.119 177.584 0.007 0.000 1.515 77 A CA 1.279 53.322 52.037 0.011 0.000 0.816 77 A CB -2.077 16.928 19.000 0.008 0.000 1.004 77 A HN 0.849 nan 8.150 nan 0.000 0.483 78 N N -1.840 116.864 118.700 0.007 0.000 3.506 78 N HA 0.390 5.129 4.740 -0.002 0.000 0.331 78 N C -0.463 175.033 175.510 -0.024 0.000 1.631 78 N CA -0.146 52.904 53.050 -0.000 0.000 0.786 78 N CB 0.948 39.444 38.487 0.016 0.000 2.023 78 N HN 0.402 nan 8.380 nan 0.000 0.621 79 T N 1.051 115.582 114.554 -0.038 0.000 2.153 79 T HA -0.155 4.194 4.350 -0.002 0.000 0.179 79 T C 1.387 175.995 174.700 -0.154 0.000 1.064 79 T CA 0.744 62.790 62.100 -0.090 0.000 1.637 79 T CB -0.651 68.166 68.868 -0.085 0.000 0.966 79 T HN 0.621 nan 8.240 nan 0.000 0.412 80 S N 2.258 117.888 115.700 -0.116 0.000 2.478 80 S HA -0.132 4.336 4.470 -0.002 0.000 0.256 80 S C 0.891 175.425 174.600 -0.110 0.000 1.003 80 S CA 0.781 58.921 58.200 -0.100 0.000 0.976 80 S CB -0.583 62.577 63.200 -0.068 0.000 0.751 80 S HN 0.696 nan 8.310 nan 0.000 0.513 81 L N 0.815 121.929 121.223 -0.182 0.000 2.399 81 L HA 0.537 4.876 4.340 -0.002 0.000 0.266 81 L C 1.756 178.640 176.870 0.023 0.000 1.114 81 L CA 0.434 55.223 54.840 -0.085 0.000 0.804 81 L CB 0.708 42.714 42.059 -0.088 0.000 1.146 81 L HN 0.452 nan 8.230 nan 0.000 0.451 82 G N 1.449 110.260 108.800 0.019 0.000 2.417 82 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.233 82 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.233 82 G C 1.046 175.923 174.900 -0.038 0.000 1.103 82 G CA 0.839 45.924 45.100 -0.025 0.000 0.647 82 G HN 0.799 nan 8.290 nan 0.000 0.512 83 K N -0.590 119.791 120.400 -0.031 0.000 6.348 83 K HA -0.420 3.898 4.320 -0.002 0.000 0.437 83 K C 0.605 177.186 176.600 -0.033 0.000 0.648 83 K CA 3.611 59.878 56.287 -0.033 0.000 1.392 83 K CB -0.616 31.863 32.500 -0.034 0.000 0.964 83 K HN 1.735 nan 8.250 nan 0.000 0.859 84 K N -2.247 118.131 120.400 -0.037 0.000 1.022 84 K HA 0.078 4.396 4.320 -0.002 0.000 1.058 84 K C -0.234 176.345 176.600 -0.035 0.000 0.536 84 K CA 0.613 56.879 56.287 -0.036 0.000 0.760 84 K CB -0.859 31.623 32.500 -0.029 0.000 3.524 84 K HN 0.835 nan 8.250 nan 0.000 0.105 85 G N 2.439 111.214 108.800 -0.041 0.000 3.246 85 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.196 85 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.196 85 G C -0.808 174.062 174.900 -0.050 0.000 2.019 85 G CA -0.192 44.884 45.100 -0.040 0.000 1.385 85 G HN 0.438 nan 8.290 nan 0.000 0.484 86 E N 3.679 123.849 120.200 -0.050 0.000 2.463 86 E HA 0.325 4.673 4.350 -0.002 0.000 0.248 86 E C 1.034 177.584 176.600 -0.084 0.000 1.106 86 E CA 0.742 57.106 56.400 -0.059 0.000 0.946 86 E CB 0.154 29.827 29.700 -0.045 0.000 0.971 86 E HN 0.641 nan 8.360 nan 0.000 0.478 87 T N 0.967 115.453 114.554 -0.113 0.000 2.802 87 T HA -0.013 4.336 4.350 -0.002 0.000 0.305 87 T C 1.459 176.045 174.700 -0.190 0.000 1.053 87 T CA -0.780 61.225 62.100 -0.158 0.000 1.058 87 T CB 0.785 69.532 68.868 -0.202 0.000 0.988 87 T HN 0.355 nan 8.240 nan 0.000 0.539 88 L N 1.619 122.703 121.223 -0.233 0.000 2.046 88 L HA 0.079 4.418 4.340 -0.002 0.000 0.208 88 L C 2.698 179.394 176.870 -0.290 0.000 1.077 88 L CA 2.224 56.908 54.840 -0.260 0.000 0.747 88 L CB -1.649 40.216 42.059 -0.323 0.000 0.896 88 L HN 0.917 nan 8.230 nan 0.000 0.432 89 A N -0.947 121.584 122.820 -0.482 0.000 1.986 89 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 89 A C 1.911 179.164 177.584 -0.552 0.000 1.171 89 A CA 2.078 53.568 52.037 -0.911 0.000 0.640 89 A CB -0.698 17.396 19.000 -1.510 0.000 0.811 89 A HN 0.566 nan 8.150 nan 0.000 0.451 90 D N -1.601 118.607 120.400 -0.320 0.000 2.305 90 D HA 0.012 4.651 4.640 -0.002 0.000 0.206 90 D C 1.915 178.153 176.300 -0.105 0.000 0.974 90 D CA 1.262 55.157 54.000 -0.176 0.000 0.871 90 D CB -0.309 40.412 40.800 -0.131 0.000 0.947 90 D HN 0.361 nan 8.370 nan 0.000 0.516 91 T N 1.450 115.954 114.554 -0.083 0.000 2.674 91 T HA -0.081 4.268 4.350 -0.002 0.000 0.265 91 T C 1.956 176.656 174.700 -0.001 0.000 1.039 91 T CA 0.528 62.629 62.100 0.001 0.000 1.150 91 T CB 0.098 69.017 68.868 0.084 0.000 0.864 91 T HN 0.056 nan 8.240 nan 0.000 0.427 92 I N 1.787 122.355 120.570 -0.003 0.000 2.163 92 I HA -0.095 4.074 4.170 -0.002 0.000 0.240 92 I C 2.660 178.782 176.117 0.008 0.000 1.081 92 I CA 1.214 62.531 61.300 0.029 0.000 1.353 92 I CB -1.599 36.439 38.000 0.062 0.000 1.054 92 I HN 0.187 nan 8.210 nan 0.000 0.407 93 S N 0.771 116.483 115.700 0.020 0.000 2.392 93 S HA -0.148 4.320 4.470 -0.002 0.000 0.232 93 S C 2.203 176.768 174.600 -0.059 0.000 1.041 93 S CA 1.310 59.528 58.200 0.031 0.000 1.026 93 S CB -0.498 62.734 63.200 0.053 0.000 0.845 93 S HN 0.271 nan 8.310 nan 0.000 0.465 94 V N 1.694 121.536 119.914 -0.121 0.000 2.273 94 V HA -0.034 4.084 4.120 -0.002 0.000 0.242 94 V C 2.079 177.861 176.094 -0.520 0.000 1.035 94 V CA 1.271 63.420 62.300 -0.251 0.000 1.013 94 V CB -0.529 31.170 31.823 -0.207 0.000 0.652 94 V HN 0.427 nan 8.190 nan 0.000 0.452 95 I N 1.409 121.720 120.570 -0.431 0.000 2.335 95 I HA -0.216 3.952 4.170 -0.002 0.000 0.251 95 I C 2.228 178.198 176.117 -0.246 0.000 1.129 95 I CA 1.821 62.857 61.300 -0.440 0.000 1.402 95 I CB -0.361 37.584 38.000 -0.092 0.000 1.069 95 I HN 0.458 nan 8.210 nan 0.000 0.424 96 S N -1.025 114.600 115.700 -0.126 0.000 2.660 96 S HA -0.010 4.458 4.470 -0.002 0.000 0.223 96 S C 1.389 175.976 174.600 -0.021 0.000 0.963 96 S CA 0.626 58.806 58.200 -0.033 0.000 0.932 96 S CB -0.490 62.716 63.200 0.010 0.000 0.775 96 S HN 0.361 nan 8.310 nan 0.000 0.531 97 T N 0.304 114.810 114.554 -0.080 0.000 3.037 97 T HA 0.205 4.554 4.350 -0.002 0.000 0.251 97 T C 0.693 175.511 174.700 0.196 0.000 1.079 97 T CA 0.224 62.341 62.100 0.029 0.000 1.067 97 T CB -0.171 68.716 68.868 0.032 0.000 0.948 97 T HN 0.476 nan 8.240 nan 0.000 0.496 98 Y N 1.623 121.946 120.300 0.038 0.000 2.396 98 Y HA 0.376 4.925 4.550 -0.002 0.000 0.292 98 Y C 1.352 177.271 175.900 0.031 0.000 1.128 98 Y CA -1.180 56.941 58.100 0.034 0.000 1.194 98 Y CB -0.612 37.870 38.460 0.037 0.000 1.124 98 Y HN 0.086 nan 8.280 nan 0.000 0.543 99 V N -2.368 117.662 119.914 0.194 0.000 3.177 99 V HA 0.484 4.603 4.120 -0.002 0.000 0.319 99 V C 0.329 176.468 176.094 0.076 0.000 1.125 99 V CA -0.747 61.624 62.300 0.118 0.000 1.029 99 V CB 1.984 33.865 31.823 0.097 0.000 1.119 99 V HN -0.002 nan 8.190 nan 0.000 0.452 100 D N 0.599 121.033 120.400 0.058 0.000 2.388 100 D HA 0.479 5.118 4.640 -0.002 0.000 0.208 100 D C 0.569 176.884 176.300 0.026 0.000 1.035 100 D CA 1.385 55.411 54.000 0.044 0.000 0.875 100 D CB 1.298 42.126 40.800 0.048 0.000 0.984 100 D HN 0.940 nan 8.370 nan 0.000 0.508 101 A N 0.320 123.153 122.820 0.020 0.000 2.594 101 A HA 0.658 4.976 4.320 -0.002 0.000 0.295 101 A C -1.535 176.046 177.584 -0.006 0.000 1.071 101 A CA -0.585 51.457 52.037 0.007 0.000 0.685 101 A CB 1.370 20.373 19.000 0.004 0.000 1.285 101 A HN 0.005 nan 8.150 nan 0.000 0.405 102 I N 1.374 121.936 120.570 -0.014 0.000 2.418 102 I HA 0.419 4.587 4.170 -0.002 0.000 0.287 102 I C -0.835 175.217 176.117 -0.108 0.000 1.008 102 I CA -0.920 60.349 61.300 -0.052 0.000 1.104 102 I CB 1.983 39.975 38.000 -0.014 0.000 1.264 102 I HN 0.340 nan 8.210 nan 0.000 0.438 103 V N 7.636 127.419 119.914 -0.218 0.000 2.394 103 V HA 0.515 4.634 4.120 -0.002 0.000 0.282 103 V C 0.046 175.888 176.094 -0.421 0.000 1.031 103 V CA -0.384 61.690 62.300 -0.377 0.000 0.881 103 V CB 1.495 32.917 31.823 -0.667 0.000 0.982 103 V HN 0.729 nan 8.190 nan 0.000 0.451 104 M N 4.865 124.243 119.600 -0.369 0.000 2.501 104 M HA 0.744 5.223 4.480 -0.002 0.000 0.293 104 M C -1.019 175.033 176.300 -0.413 0.000 1.192 104 M CA -0.816 54.248 55.300 -0.393 0.000 0.886 104 M CB 2.638 35.195 32.600 -0.071 0.000 1.710 104 M HN 0.469 nan 8.290 nan 0.000 0.457 105 R N 1.460 121.645 120.500 -0.525 0.000 2.561 105 R HA 0.607 4.945 4.340 -0.002 0.000 0.297 105 R C -2.088 174.240 176.300 0.046 0.000 0.969 105 R CA -0.448 55.476 56.100 -0.293 0.000 0.879 105 R CB 1.823 31.856 30.300 -0.445 0.000 1.178 105 R HN 1.042 nan 8.270 nan 0.000 0.445 106 H N 3.849 122.922 119.070 0.005 0.000 2.930 106 H HA 0.341 4.896 4.556 -0.002 0.000 0.371 106 H C -1.965 173.369 175.328 0.010 0.000 1.169 106 H CA -1.782 54.300 56.048 0.057 0.000 1.157 106 H CB 2.693 32.445 29.762 -0.016 0.000 1.789 106 H HN 0.366 nan 8.280 nan 0.000 0.547 107 P HA -0.053 nan 4.420 nan 0.000 0.233 107 P C -0.436 176.944 177.300 0.134 0.000 1.167 107 P CA 0.727 63.855 63.100 0.048 0.000 0.770 107 P CB 0.651 32.331 31.700 -0.033 0.000 0.837 108 Q N 0.133 120.120 119.800 0.311 0.000 2.266 108 Q HA 0.300 4.639 4.340 -0.002 0.000 0.261 108 Q C -0.467 175.568 176.000 0.057 0.000 0.985 108 Q CA -0.774 55.110 55.803 0.135 0.000 0.873 108 Q CB 1.415 30.220 28.738 0.112 0.000 1.306 108 Q HN -0.050 nan 8.270 nan 0.000 0.447 109 E N -0.003 120.209 120.200 0.019 0.000 2.373 109 E HA 0.317 4.666 4.350 -0.002 0.000 0.267 109 E C 0.692 177.269 176.600 -0.038 0.000 1.032 109 E CA 1.030 57.431 56.400 0.002 0.000 0.889 109 E CB 0.618 30.325 29.700 0.011 0.000 0.984 109 E HN 0.815 nan 8.360 nan 0.000 0.425 110 G N 1.674 110.448 108.800 -0.044 0.000 2.184 110 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.264 110 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.264 110 G C 1.123 175.951 174.900 -0.120 0.000 0.975 110 G CA 0.687 45.748 45.100 -0.065 0.000 0.642 110 G HN 0.663 nan 8.290 nan 0.000 0.536 111 A N 0.216 122.918 122.820 -0.197 0.000 1.940 111 A HA 0.327 4.646 4.320 -0.002 0.000 0.219 111 A C 2.840 180.290 177.584 -0.222 0.000 1.176 111 A CA 2.745 54.563 52.037 -0.366 0.000 0.631 111 A CB -0.834 17.709 19.000 -0.762 0.000 0.814 111 A HN 1.822 nan 8.150 nan 0.000 0.446 112 A N -0.339 122.404 122.820 -0.129 0.000 1.902 112 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 112 A C 2.235 179.767 177.584 -0.088 0.000 1.181 112 A CA 1.816 53.805 52.037 -0.080 0.000 0.623 112 A CB -0.453 18.523 19.000 -0.040 0.000 0.818 112 A HN 0.555 nan 8.150 nan 0.000 0.443 113 R N -0.648 119.803 120.500 -0.081 0.000 2.075 113 R HA -0.037 4.302 4.340 -0.002 0.000 0.232 113 R C 2.072 178.323 176.300 -0.081 0.000 1.126 113 R CA 1.391 57.438 56.100 -0.088 0.000 0.963 113 R CB -0.451 29.811 30.300 -0.063 0.000 0.858 113 R HN 0.487 nan 8.270 nan 0.000 0.435 114 L N 0.443 121.635 121.223 -0.052 0.000 2.043 114 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 114 L C 2.328 179.266 176.870 0.114 0.000 1.075 114 L CA 1.971 56.830 54.840 0.032 0.000 0.752 114 L CB -0.452 41.603 42.059 -0.007 0.000 0.891 114 L HN 0.328 nan 8.230 nan 0.000 0.432 115 A N -1.201 121.633 122.820 0.022 0.000 1.873 115 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 115 A C 2.270 179.853 177.584 -0.001 0.000 1.193 115 A CA 2.546 54.614 52.037 0.050 0.000 0.629 115 A CB -1.386 17.605 19.000 -0.014 0.000 0.826 115 A HN 0.501 nan 8.150 nan 0.000 0.447 116 T N 0.368 114.814 114.554 -0.181 0.000 2.751 116 T HA -0.202 4.146 4.350 -0.002 0.000 0.268 116 T C 1.419 175.957 174.700 -0.270 0.000 1.045 116 T CA 1.927 63.776 62.100 -0.417 0.000 1.142 116 T CB -0.401 68.158 68.868 -0.515 0.000 0.851 116 T HN 0.744 nan 8.240 nan 0.000 0.474 117 E N -0.840 119.213 120.200 -0.244 0.000 2.478 117 E HA 0.085 4.434 4.350 -0.002 0.000 0.194 117 E C 0.758 176.895 176.600 -0.771 0.000 1.045 117 E CA 0.380 56.502 56.400 -0.462 0.000 0.868 117 E CB 0.139 29.509 29.700 -0.551 0.000 0.885 117 E HN 0.553 nan 8.360 nan 0.000 0.505 118 F N 0.041 119.951 119.950 -0.068 0.000 2.728 118 F HA 0.077 4.603 4.527 -0.002 0.000 0.314 118 F C 1.919 177.699 175.800 -0.034 0.000 1.094 118 F CA -0.016 57.955 58.000 -0.048 0.000 1.217 118 F CB 0.714 39.681 39.000 -0.055 0.000 1.056 118 F HN -0.088 nan 8.300 nan 0.000 0.577 119 S N -0.861 114.877 115.700 0.062 0.000 2.631 119 S HA 0.475 4.943 4.470 -0.002 0.000 0.217 119 S C 1.542 176.176 174.600 0.056 0.000 0.958 119 S CA 0.259 58.502 58.200 0.071 0.000 0.920 119 S CB -0.644 62.607 63.200 0.084 0.000 0.776 119 S HN 0.545 nan 8.310 nan 0.000 0.517 120 G N 3.196 112.015 108.800 0.031 0.000 2.565 120 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.295 120 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.295 120 G C 0.225 175.144 174.900 0.032 0.000 1.165 120 G CA 0.380 45.493 45.100 0.022 0.000 0.977 120 G HN 0.600 nan 8.290 nan 0.000 0.546 121 N N 0.123 118.835 118.700 0.020 0.000 2.273 121 N HA 0.423 5.161 4.740 -0.002 0.000 0.231 121 N C -0.278 175.223 175.510 -0.015 0.000 1.134 121 N CA -0.038 53.009 53.050 -0.005 0.000 0.856 121 N CB 1.357 39.833 38.487 -0.019 0.000 1.068 121 N HN 0.387 nan 8.380 nan 0.000 0.510 122 V N 2.525 122.458 119.914 0.032 0.000 2.432 122 V HA 0.240 4.358 4.120 -0.002 0.000 0.271 122 V C -2.044 174.094 176.094 0.074 0.000 1.046 122 V CA -1.808 60.511 62.300 0.031 0.000 0.945 122 V CB 0.874 32.725 31.823 0.046 0.000 0.992 122 V HN 0.026 nan 8.190 nan 0.000 0.471 123 P HA 0.168 nan 4.420 nan 0.000 0.268 123 P C -0.631 176.759 177.300 0.150 0.000 1.204 123 P CA 0.111 63.184 63.100 -0.045 0.000 0.768 123 P CB 0.795 32.406 31.700 -0.149 0.000 0.842 124 V N 2.711 122.840 119.914 0.359 0.000 2.555 124 V HA 0.630 4.748 4.120 -0.002 0.000 0.302 124 V C -1.131 175.034 176.094 0.119 0.000 1.038 124 V CA -0.872 61.515 62.300 0.145 0.000 0.887 124 V CB 1.305 33.158 31.823 0.051 0.000 0.991 124 V HN 0.180 nan 8.190 nan 0.000 0.434 125 L N 4.535 125.783 121.223 0.042 0.000 2.333 125 L HA 0.532 4.871 4.340 -0.002 0.000 0.280 125 L C 0.060 176.944 176.870 0.024 0.000 1.004 125 L CA -0.330 54.549 54.840 0.065 0.000 0.820 125 L CB 1.542 43.660 42.059 0.099 0.000 1.247 125 L HN 0.791 nan 8.230 nan 0.000 0.416 126 N N 2.104 120.848 118.700 0.073 0.000 2.420 126 N HA 0.313 5.051 4.740 -0.002 0.000 0.262 126 N C 0.358 175.945 175.510 0.127 0.000 1.144 126 N CA 0.117 53.201 53.050 0.056 0.000 0.952 126 N CB 1.701 40.228 38.487 0.068 0.000 1.081 126 N HN 0.716 nan 8.380 nan 0.000 0.480 127 A N 2.306 125.142 122.820 0.027 0.000 2.387 127 A HA 0.535 4.854 4.320 -0.002 0.000 0.234 127 A C 0.633 178.124 177.584 -0.155 0.000 1.253 127 A CA 0.363 52.473 52.037 0.121 0.000 0.894 127 A CB -0.563 18.467 19.000 0.050 0.000 0.963 127 A HN 0.863 nan 8.150 nan 0.000 0.508 128 G N 0.548 109.261 108.800 -0.145 0.000 2.312 128 G HA2 0.400 4.359 3.960 -0.002 0.000 0.322 128 G HA3 0.400 4.359 3.960 -0.002 0.000 0.322 128 G C -1.916 172.956 174.900 -0.047 0.000 1.645 128 G CA -0.201 44.783 45.100 -0.194 0.000 0.919 128 G HN 0.518 nan 8.290 nan 0.000 0.699 129 D N 1.090 121.492 120.400 0.004 0.000 2.330 129 D HA 0.596 5.234 4.640 -0.002 0.000 0.249 129 D C 1.095 177.424 176.300 0.049 0.000 1.306 129 D CA 0.650 54.672 54.000 0.037 0.000 0.956 129 D CB 0.622 41.429 40.800 0.011 0.000 1.261 129 D HN 1.973 nan 8.370 nan 0.000 0.544 130 G N 2.710 111.546 108.800 0.060 0.000 2.583 130 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.292 130 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.292 130 G C 0.707 175.646 174.900 0.064 0.000 1.203 130 G CA 0.743 45.879 45.100 0.059 0.000 0.987 130 G HN 1.249 nan 8.290 nan 0.000 0.554 131 S N 0.736 116.481 115.700 0.075 0.000 2.583 131 S HA 0.322 4.791 4.470 -0.002 0.000 0.239 131 S C 1.087 175.761 174.600 0.123 0.000 0.966 131 S CA 0.911 59.175 58.200 0.106 0.000 0.973 131 S CB 0.550 63.827 63.200 0.129 0.000 0.794 131 S HN 0.839 nan 8.310 nan 0.000 0.463 132 N N 1.552 120.310 118.700 0.097 0.000 2.349 132 N HA 0.116 4.854 4.740 -0.002 0.000 0.202 132 N C 0.059 175.643 175.510 0.123 0.000 1.041 132 N CA 0.937 54.047 53.050 0.099 0.000 0.970 132 N CB 0.191 38.713 38.487 0.058 0.000 1.173 132 N HN 0.201 nan 8.380 nan 0.000 0.493 133 Q N -0.870 118.997 119.800 0.112 0.000 2.451 133 Q HA 0.256 4.595 4.340 -0.002 0.000 0.281 133 Q C -1.287 174.833 176.000 0.200 0.000 1.099 133 Q CA -0.461 55.428 55.803 0.145 0.000 0.806 133 Q CB 1.782 30.590 28.738 0.117 0.000 1.419 133 Q HN 0.536 nan 8.270 nan 0.000 0.427 134 H N 1.730 120.862 119.070 0.105 0.000 2.806 134 H HA 0.204 4.758 4.556 -0.002 0.000 0.218 134 H C -2.019 173.382 175.328 0.122 0.000 1.392 134 H CA -1.819 54.301 56.048 0.121 0.000 1.358 134 H CB 0.595 30.432 29.762 0.125 0.000 1.944 134 H HN 0.279 nan 8.280 nan 0.000 0.530 135 P HA -0.195 nan 4.420 nan 0.000 0.217 135 P C 1.338 178.708 177.300 0.116 0.000 1.151 135 P CA 2.016 65.208 63.100 0.154 0.000 0.849 135 P CB 0.017 31.806 31.700 0.149 0.000 0.787 136 T N -3.785 110.858 114.554 0.148 0.000 3.072 136 T HA -0.096 4.252 4.350 -0.002 0.000 0.266 136 T C 2.007 176.673 174.700 -0.056 0.000 1.127 136 T CA 0.870 63.001 62.100 0.052 0.000 1.107 136 T CB -0.504 68.401 68.868 0.063 0.000 0.910 136 T HN 0.059 nan 8.240 nan 0.000 0.513 137 Q N 1.546 121.227 119.800 -0.198 0.000 2.096 137 Q HA 0.025 4.363 4.340 -0.002 0.000 0.197 137 Q C 2.268 178.245 176.000 -0.040 0.000 0.964 137 Q CA 1.734 57.402 55.803 -0.226 0.000 0.838 137 Q CB -0.818 27.568 28.738 -0.587 0.000 0.906 137 Q HN 0.519 nan 8.270 nan 0.000 0.444 138 T N 1.047 115.594 114.554 -0.012 0.000 2.777 138 T HA -0.065 4.283 4.350 -0.002 0.000 0.266 138 T C 1.685 176.429 174.700 0.073 0.000 1.040 138 T CA 1.246 63.371 62.100 0.042 0.000 1.141 138 T CB -0.243 68.658 68.868 0.055 0.000 0.868 138 T HN 0.212 nan 8.240 nan 0.000 0.444 139 L N 0.897 122.164 121.223 0.073 0.000 2.079 139 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 139 L C 2.382 179.327 176.870 0.125 0.000 1.081 139 L CA 1.144 56.041 54.840 0.096 0.000 0.752 139 L CB -0.689 41.413 42.059 0.072 0.000 0.896 139 L HN 0.347 nan 8.230 nan 0.000 0.433 140 L N -4.006 117.279 121.223 0.103 0.000 2.341 140 L HA 0.065 4.403 4.340 -0.002 0.000 0.214 140 L C 1.747 178.748 176.870 0.217 0.000 1.115 140 L CA 1.187 56.133 54.840 0.176 0.000 0.820 140 L CB -0.677 41.449 42.059 0.112 0.000 0.944 140 L HN -0.016 nan 8.230 nan 0.000 0.452 141 D N 1.021 121.523 120.400 0.169 0.000 2.084 141 D HA -0.098 4.540 4.640 -0.002 0.000 0.196 141 D C 2.349 178.730 176.300 0.136 0.000 0.985 141 D CA 1.656 55.767 54.000 0.185 0.000 0.826 141 D CB -0.249 40.647 40.800 0.161 0.000 0.978 141 D HN 0.379 nan 8.370 nan 0.000 0.456 142 L N 0.045 121.329 121.223 0.102 0.000 2.012 142 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 142 L C 2.446 179.357 176.870 0.068 0.000 1.073 142 L CA 0.865 55.736 54.840 0.051 0.000 0.748 142 L CB -0.444 41.649 42.059 0.057 0.000 0.891 142 L HN -0.034 nan 8.230 nan 0.000 0.431 143 F N 0.874 120.850 119.950 0.043 0.000 2.120 143 F HA -0.266 4.260 4.527 -0.002 0.000 0.300 143 F C 2.503 178.347 175.800 0.074 0.000 1.095 143 F CA 2.107 60.142 58.000 0.058 0.000 1.249 143 F CB -0.587 38.469 39.000 0.094 0.000 0.995 143 F HN -0.017 nan 8.300 nan 0.000 0.480 144 T N 0.916 115.482 114.554 0.020 0.000 2.857 144 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 144 T C 2.204 176.854 174.700 -0.083 0.000 1.048 144 T CA 1.600 63.707 62.100 0.010 0.000 1.139 144 T CB -0.339 68.662 68.868 0.223 0.000 0.874 144 T HN 0.234 nan 8.240 nan 0.000 0.455 145 I N 0.870 121.406 120.570 -0.057 0.000 2.163 145 I HA -0.203 3.965 4.170 -0.002 0.000 0.240 145 I C 2.867 178.883 176.117 -0.168 0.000 1.081 145 I CA 1.347 62.590 61.300 -0.095 0.000 1.353 145 I CB -0.380 37.588 38.000 -0.054 0.000 1.054 145 I HN 0.256 nan 8.210 nan 0.000 0.407 146 Q N 0.868 120.552 119.800 -0.193 0.000 2.030 146 Q HA -0.312 4.026 4.340 -0.002 0.000 0.204 146 Q C 2.185 178.033 176.000 -0.254 0.000 0.986 146 Q CA 2.245 57.918 55.803 -0.216 0.000 0.843 146 Q CB -0.111 28.508 28.738 -0.198 0.000 0.904 146 Q HN 0.456 nan 8.270 nan 0.000 0.420 147 E N -0.891 119.084 120.200 -0.373 0.000 2.118 147 E HA -0.192 4.156 4.350 -0.002 0.000 0.195 147 E C 1.700 178.147 176.600 -0.255 0.000 0.992 147 E CA 1.805 57.989 56.400 -0.360 0.000 0.804 147 E CB 0.047 29.422 29.700 -0.542 0.000 0.741 147 E HN 0.575 nan 8.360 nan 0.000 0.458 148 T N -1.901 112.484 114.554 -0.281 0.000 2.976 148 T HA 0.008 4.357 4.350 -0.002 0.000 0.257 148 T C 1.720 176.264 174.700 -0.260 0.000 1.051 148 T CA 0.246 62.137 62.100 -0.348 0.000 1.141 148 T CB 0.106 68.655 68.868 -0.533 0.000 0.881 148 T HN 0.029 nan 8.240 nan 0.000 0.461 149 Q N 0.845 120.520 119.800 -0.210 0.000 2.402 149 Q HA 0.307 4.646 4.340 -0.002 0.000 0.206 149 Q C 1.939 177.856 176.000 -0.140 0.000 0.919 149 Q CA 0.846 56.551 55.803 -0.162 0.000 0.923 149 Q CB 0.062 28.714 28.738 -0.143 0.000 1.048 149 Q HN 0.772 nan 8.270 nan 0.000 0.515 150 G N 2.205 110.917 108.800 -0.146 0.000 2.179 150 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.260 150 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.260 150 G C 0.229 175.061 174.900 -0.112 0.000 0.977 150 G CA 0.634 45.661 45.100 -0.120 0.000 0.641 150 G HN 0.440 nan 8.290 nan 0.000 0.533 151 R N -1.502 118.919 120.500 -0.133 0.000 2.712 151 R HA 0.629 4.968 4.340 -0.002 0.000 0.272 151 R C -0.712 175.473 176.300 -0.191 0.000 1.032 151 R CA -1.004 55.015 56.100 -0.134 0.000 0.874 151 R CB 0.014 30.252 30.300 -0.103 0.000 1.256 151 R HN 0.230 nan 8.270 nan 0.000 0.468 152 L N 1.071 122.136 121.223 -0.263 0.000 3.066 152 L HA 0.348 4.687 4.340 -0.002 0.000 0.265 152 L C -1.058 175.648 176.870 -0.273 0.000 1.232 152 L CA -0.183 54.405 54.840 -0.420 0.000 1.031 152 L CB 0.105 41.571 42.059 -0.989 0.000 1.379 152 L HN 0.696 nan 8.230 nan 0.000 0.563 153 D N -3.511 116.819 120.400 -0.116 0.000 2.583 153 D HA 0.297 4.935 4.640 -0.002 0.000 0.248 153 D C -0.236 176.018 176.300 -0.076 0.000 1.209 153 D CA -0.775 53.211 54.000 -0.023 0.000 0.848 153 D CB 0.446 41.296 40.800 0.084 0.000 1.431 153 D HN -0.206 nan 8.370 nan 0.000 0.436 154 N N -0.811 117.833 118.700 -0.094 0.000 2.754 154 N HA -0.153 4.586 4.740 -0.002 0.000 0.248 154 N C -1.085 174.284 175.510 -0.236 0.000 1.093 154 N CA 0.480 53.436 53.050 -0.157 0.000 0.699 154 N CB -1.319 37.091 38.487 -0.129 0.000 1.016 154 N HN 0.521 nan 8.380 nan 0.000 0.552 155 L N 0.095 121.185 121.223 -0.221 0.000 2.331 155 L HA 0.372 4.711 4.340 -0.002 0.000 0.275 155 L C 0.545 177.300 176.870 -0.192 0.000 1.022 155 L CA -0.665 54.050 54.840 -0.208 0.000 0.812 155 L CB 1.237 43.210 42.059 -0.144 0.000 1.257 155 L HN 0.144 nan 8.230 nan 0.000 0.435 156 H N 1.601 120.619 119.070 -0.088 0.000 2.661 156 H HA 0.373 4.927 4.556 -0.003 0.000 0.290 156 H C -0.903 174.446 175.328 0.035 0.000 1.082 156 H CA -0.667 55.380 56.048 -0.001 0.000 1.234 156 H CB 1.219 31.047 29.762 0.109 0.000 1.387 156 H HN 0.173 nan 8.280 nan 0.000 0.476 157 V N 2.962 122.929 119.914 0.089 0.000 2.370 157 V HA 0.477 4.595 4.120 -0.002 0.000 0.283 157 V C 0.145 176.401 176.094 0.270 0.000 1.023 157 V CA -0.702 61.678 62.300 0.133 0.000 0.857 157 V CB 1.266 33.143 31.823 0.090 0.000 0.985 157 V HN 0.809 nan 8.190 nan 0.000 0.443 158 A N 6.950 129.905 122.820 0.225 0.000 2.292 158 A HA 0.873 5.192 4.320 -0.002 0.000 0.319 158 A C -0.391 177.348 177.584 0.259 0.000 1.206 158 A CA -0.526 51.648 52.037 0.229 0.000 0.835 158 A CB 0.719 19.750 19.000 0.052 0.000 1.164 158 A HN 0.810 nan 8.150 nan 0.000 0.505 159 M N 2.634 122.425 119.600 0.319 0.000 2.383 159 M HA 0.520 4.998 4.480 -0.002 0.000 0.325 159 M C -1.200 175.258 176.300 0.264 0.000 1.092 159 M CA -0.589 54.908 55.300 0.329 0.000 0.961 159 M CB 2.118 34.945 32.600 0.378 0.000 1.672 159 M HN 0.395 nan 8.290 nan 0.000 0.438 160 V N 1.704 121.722 119.914 0.173 0.000 2.789 160 V HA 0.969 5.088 4.120 -0.002 0.000 0.311 160 V C 0.315 176.405 176.094 -0.007 0.000 1.073 160 V CA -0.068 62.284 62.300 0.088 0.000 0.921 160 V CB 1.500 33.373 31.823 0.083 0.000 1.009 160 V HN 1.141 nan 8.190 nan 0.000 0.426 161 G N 3.483 112.224 108.800 -0.098 0.000 2.348 161 G HA2 -0.086 3.872 3.960 -0.002 0.000 0.199 161 G HA3 -0.086 3.872 3.960 -0.002 0.000 0.199 161 G C -0.917 173.890 174.900 -0.155 0.000 1.235 161 G CA 0.036 45.049 45.100 -0.145 0.000 1.264 161 G HN 0.763 nan 8.290 nan 0.000 0.543 162 D N 1.893 122.240 120.400 -0.087 0.000 2.441 162 D HA 0.500 5.139 4.640 -0.002 0.000 0.221 162 D C 1.722 177.983 176.300 -0.065 0.000 1.156 162 D CA -0.296 53.673 54.000 -0.052 0.000 0.896 162 D CB 0.164 40.986 40.800 0.036 0.000 1.028 162 D HN 0.362 nan 8.370 nan 0.000 0.509 163 L N 2.920 124.077 121.223 -0.110 0.000 2.375 163 L HA 0.066 4.404 4.340 -0.002 0.000 0.215 163 L C 2.277 179.081 176.870 -0.109 0.000 1.108 163 L CA 0.207 54.973 54.840 -0.122 0.000 0.830 163 L CB -0.042 41.911 42.059 -0.177 0.000 0.959 163 L HN 0.312 nan 8.230 nan 0.000 0.457 164 K N 0.248 120.524 120.400 -0.207 0.000 2.097 164 K HA -0.153 4.165 4.320 -0.002 0.000 0.205 164 K C 1.369 177.734 176.600 -0.392 0.000 1.050 164 K CA 1.601 57.661 56.287 -0.378 0.000 0.938 164 K CB 0.136 32.217 32.500 -0.700 0.000 0.718 164 K HN 0.217 nan 8.250 nan 0.000 0.442 165 Y N -1.045 119.267 120.300 0.021 0.000 2.453 165 Y HA 0.297 4.845 4.550 -0.002 0.000 0.247 165 Y C 0.815 176.616 175.900 -0.164 0.000 1.124 165 Y CA -0.379 57.709 58.100 -0.019 0.000 1.243 165 Y CB 0.461 38.925 38.460 0.007 0.000 1.213 165 Y HN -0.057 nan 8.280 nan 0.000 0.523 166 G N 2.732 111.466 108.800 -0.109 0.000 2.307 166 G HA2 0.049 4.008 3.960 -0.002 0.000 0.271 166 G HA3 0.049 4.008 3.960 -0.002 0.000 0.271 166 G C 1.251 175.936 174.900 -0.359 0.000 1.191 166 G CA -0.313 44.707 45.100 -0.133 0.000 1.024 166 G HN 0.357 nan 8.290 nan 0.000 0.441 167 R N 1.724 122.122 120.500 -0.171 0.000 2.096 167 R HA -0.143 4.195 4.340 -0.002 0.000 0.235 167 R C 1.991 178.269 176.300 -0.036 0.000 1.127 167 R CA 2.070 58.097 56.100 -0.121 0.000 0.968 167 R CB -1.307 29.039 30.300 0.076 0.000 0.861 167 R HN 0.519 nan 8.270 nan 0.000 0.440 168 T N 0.192 114.769 114.554 0.039 0.000 2.833 168 T HA -0.110 4.239 4.350 -0.002 0.000 0.269 168 T C 2.109 176.826 174.700 0.028 0.000 1.054 168 T CA 1.593 63.746 62.100 0.088 0.000 1.135 168 T CB -0.716 68.263 68.868 0.185 0.000 0.869 168 T HN 0.266 nan 8.240 nan 0.000 0.466 169 V N -0.866 119.037 119.914 -0.018 0.000 2.871 169 V HA 0.017 4.136 4.120 -0.002 0.000 0.256 169 V C 2.233 178.312 176.094 -0.025 0.000 1.082 169 V CA 0.987 63.260 62.300 -0.046 0.000 1.105 169 V CB -1.292 30.533 31.823 0.004 0.000 0.713 169 V HN 0.580 nan 8.190 nan 0.000 0.473 170 H N 1.062 120.081 119.070 -0.085 0.000 2.307 170 H HA -0.054 4.500 4.556 -0.003 0.000 0.303 170 H C 2.685 177.963 175.328 -0.084 0.000 1.073 170 H CA 1.373 57.346 56.048 -0.126 0.000 1.338 170 H CB -0.018 29.717 29.762 -0.045 0.000 1.389 170 H HN 0.456 nan 8.280 nan 0.000 0.503 171 S N 0.990 116.756 115.700 0.110 0.000 2.359 171 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 171 S C 2.123 176.734 174.600 0.019 0.000 1.035 171 S CA 1.000 59.243 58.200 0.072 0.000 1.018 171 S CB -0.352 62.899 63.200 0.086 0.000 0.876 171 S HN 0.143 nan 8.310 nan 0.000 0.448 172 L N 1.602 122.804 121.223 -0.035 0.000 2.191 172 L HA -0.076 4.262 4.340 -0.002 0.000 0.212 172 L C 2.211 179.046 176.870 -0.060 0.000 1.103 172 L CA 1.601 56.395 54.840 -0.076 0.000 0.769 172 L CB -1.013 40.897 42.059 -0.248 0.000 0.908 172 L HN 0.262 nan 8.230 nan 0.000 0.438 173 T N -1.477 113.004 114.554 -0.120 0.000 2.851 173 T HA -0.150 4.199 4.350 -0.002 0.000 0.262 173 T C 1.777 176.408 174.700 -0.115 0.000 1.043 173 T CA 1.232 63.190 62.100 -0.237 0.000 1.140 173 T CB -0.093 68.562 68.868 -0.354 0.000 0.872 173 T HN 0.428 nan 8.240 nan 0.000 0.446 174 Q N 0.797 120.564 119.800 -0.055 0.000 2.124 174 Q HA -0.022 4.316 4.340 -0.002 0.000 0.202 174 Q C 2.681 178.716 176.000 0.059 0.000 0.977 174 Q CA 1.427 57.229 55.803 -0.001 0.000 0.850 174 Q CB -0.307 28.443 28.738 0.021 0.000 0.901 174 Q HN 0.553 nan 8.270 nan 0.000 0.429 175 A N 0.938 123.811 122.820 0.089 0.000 1.841 175 A HA -0.116 4.203 4.320 -0.002 0.000 0.214 175 A C 2.004 179.756 177.584 0.279 0.000 1.195 175 A CA 0.954 53.089 52.037 0.165 0.000 0.611 175 A CB -0.716 18.374 19.000 0.151 0.000 0.835 175 A HN 0.293 nan 8.150 nan 0.000 0.443 176 L N -0.488 120.893 121.223 0.264 0.000 2.450 176 L HA -0.137 4.202 4.340 -0.002 0.000 0.224 176 L C 2.564 179.682 176.870 0.413 0.000 1.149 176 L CA 0.618 55.685 54.840 0.379 0.000 0.816 176 L CB -0.294 42.004 42.059 0.398 0.000 0.932 176 L HN 0.464 nan 8.230 nan 0.000 0.449 177 A N -0.646 122.344 122.820 0.284 0.000 2.251 177 A HA -0.035 4.284 4.320 -0.002 0.000 0.209 177 A C 2.062 179.706 177.584 0.101 0.000 1.187 177 A CA 0.390 52.556 52.037 0.214 0.000 0.823 177 A CB -0.131 18.948 19.000 0.133 0.000 0.846 177 A HN 0.283 nan 8.150 nan 0.000 0.486 178 K N -1.154 119.266 120.400 0.034 0.000 2.365 178 K HA 0.153 4.472 4.320 -0.002 0.000 0.197 178 K C -0.437 175.934 176.600 -0.382 0.000 1.042 178 K CA 0.281 56.443 56.287 -0.208 0.000 0.987 178 K CB 0.049 32.341 32.500 -0.347 0.000 0.779 178 K HN 0.484 nan 8.250 nan 0.000 0.484 179 F N 1.159 121.141 119.950 0.053 0.000 2.403 179 F HA 0.184 4.709 4.527 -0.003 0.000 0.326 179 F C 0.697 176.512 175.800 0.025 0.000 1.099 179 F CA -0.825 57.195 58.000 0.034 0.000 1.036 179 F CB 0.624 39.642 39.000 0.029 0.000 1.336 179 F HN -0.172 nan 8.300 nan 0.000 0.497 180 D N -0.302 120.215 120.400 0.195 0.000 2.185 180 D HA 0.382 5.020 4.640 -0.002 0.000 0.247 180 D C 0.560 176.887 176.300 0.046 0.000 1.027 180 D CA 0.277 54.330 54.000 0.089 0.000 0.861 180 D CB 1.703 42.537 40.800 0.056 0.000 1.202 180 D HN 0.782 nan 8.370 nan 0.000 0.453 181 G N 2.068 110.879 108.800 0.018 0.000 2.147 181 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.244 181 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.244 181 G C 0.193 175.039 174.900 -0.091 0.000 1.005 181 G CA -0.385 44.697 45.100 -0.030 0.000 0.713 181 G HN 0.467 nan 8.290 nan 0.000 0.515 182 N N 0.146 118.781 118.700 -0.107 0.000 2.530 182 N HA 0.424 5.162 4.740 -0.002 0.000 0.273 182 N C 0.313 175.560 175.510 -0.438 0.000 1.173 182 N CA -0.065 52.806 53.050 -0.299 0.000 0.967 182 N CB 0.974 39.263 38.487 -0.330 0.000 1.109 182 N HN 0.493 nan 8.380 nan 0.000 0.453 183 R N 1.830 122.027 120.500 -0.504 0.000 2.494 183 R HA 0.396 4.735 4.340 -0.002 0.000 0.305 183 R C -1.208 174.643 176.300 -0.748 0.000 0.959 183 R CA -0.468 55.359 56.100 -0.455 0.000 0.864 183 R CB 0.616 30.779 30.300 -0.228 0.000 1.159 183 R HN 0.310 nan 8.270 nan 0.000 0.446 184 F N 3.445 123.208 119.950 -0.312 0.000 2.469 184 F HA 0.418 4.944 4.527 -0.001 0.000 0.332 184 F C -0.728 174.679 175.800 -0.655 0.000 1.103 184 F CA -0.533 57.199 58.000 -0.446 0.000 0.979 184 F CB 1.370 40.013 39.000 -0.596 0.000 1.137 184 F HN 0.386 nan 8.300 nan 0.000 0.463 185 Y N 2.753 122.947 120.300 -0.177 0.000 2.328 185 Y HA 0.550 5.098 4.550 -0.003 0.000 0.336 185 Y C -1.063 174.826 175.900 -0.020 0.000 0.960 185 Y CA -1.027 57.059 58.100 -0.023 0.000 1.134 185 Y CB 1.170 39.634 38.460 0.008 0.000 1.166 185 Y HN 0.312 nan 8.280 nan 0.000 0.464 186 F N 4.342 124.555 119.950 0.438 0.000 2.382 186 F HA 0.512 5.038 4.527 -0.001 0.000 0.361 186 F C -0.609 175.331 175.800 0.233 0.000 1.109 186 F CA -1.306 56.847 58.000 0.254 0.000 1.031 186 F CB 0.806 39.892 39.000 0.143 0.000 1.234 186 F HN 0.276 nan 8.300 nan 0.000 0.445 187 I N 3.665 124.453 120.570 0.364 0.000 2.330 187 I HA 0.674 4.843 4.170 -0.002 0.000 0.286 187 I C -0.095 176.083 176.117 0.102 0.000 1.025 187 I CA -0.074 61.402 61.300 0.293 0.000 1.197 187 I CB 0.796 38.981 38.000 0.309 0.000 1.358 187 I HN 0.672 nan 8.210 nan 0.000 0.467 188 A N 7.773 130.588 122.820 -0.009 0.000 2.556 188 A HA 0.885 5.203 4.320 -0.002 0.000 0.294 188 A C -2.818 174.547 177.584 -0.365 0.000 1.091 188 A CA -1.534 50.335 52.037 -0.280 0.000 0.704 188 A CB 1.423 20.331 19.000 -0.154 0.000 1.300 188 A HN 0.362 nan 8.150 nan 0.000 0.406 189 P HA 0.079 nan 4.420 nan 0.000 0.266 189 P C -0.014 177.230 177.300 -0.093 0.000 1.215 189 P CA 0.148 63.096 63.100 -0.254 0.000 0.763 189 P CB 0.633 32.177 31.700 -0.259 0.000 0.806 190 D N 3.263 123.663 120.400 0.001 0.000 2.362 190 D HA -0.208 4.430 4.640 -0.002 0.000 0.215 190 D C 1.206 177.496 176.300 -0.017 0.000 0.978 190 D CA 1.108 55.108 54.000 -0.000 0.000 0.921 190 D CB -0.396 40.425 40.800 0.035 0.000 0.895 190 D HN 0.377 nan 8.370 nan 0.000 0.494 191 A N 0.081 122.894 122.820 -0.013 0.000 2.206 191 A HA 0.185 4.503 4.320 -0.002 0.000 0.211 191 A C 1.803 179.370 177.584 -0.028 0.000 1.158 191 A CA 0.153 52.188 52.037 -0.003 0.000 0.761 191 A CB -0.124 18.891 19.000 0.024 0.000 0.801 191 A HN 0.317 nan 8.150 nan 0.000 0.473 192 L N -0.535 120.643 121.223 -0.076 0.000 3.313 192 L HA 0.386 4.724 4.340 -0.002 0.000 0.320 192 L C 0.317 177.089 176.870 -0.164 0.000 1.304 192 L CA -0.435 54.336 54.840 -0.116 0.000 0.920 192 L CB 0.534 42.538 42.059 -0.091 0.000 1.357 192 L HN 0.261 nan 8.230 nan 0.000 0.602 193 A N 0.538 123.260 122.820 -0.163 0.000 2.293 193 A HA 0.595 4.913 4.320 -0.002 0.000 0.302 193 A C 0.080 177.508 177.584 -0.260 0.000 1.119 193 A CA -0.507 51.422 52.037 -0.178 0.000 0.823 193 A CB 0.709 19.631 19.000 -0.129 0.000 1.097 193 A HN 0.288 nan 8.150 nan 0.000 0.491 194 M N 3.181 122.568 119.600 -0.354 0.000 2.286 194 M HA 0.130 4.609 4.480 -0.002 0.000 0.365 194 M C -1.971 174.049 176.300 -0.467 0.000 1.443 194 M CA -1.568 53.416 55.300 -0.525 0.000 0.951 194 M CB -0.310 31.725 32.600 -0.942 0.000 1.961 194 M HN 0.446 nan 8.290 nan 0.000 0.468 195 P HA 0.047 nan 4.420 nan 0.000 0.272 195 P C -0.420 176.657 177.300 -0.371 0.000 1.223 195 P CA -0.120 62.765 63.100 -0.358 0.000 0.784 195 P CB 0.565 32.087 31.700 -0.298 0.000 0.923 196 Q N 1.814 121.495 119.800 -0.200 0.000 2.135 196 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 196 Q C 2.052 177.954 176.000 -0.163 0.000 0.981 196 Q CA 2.028 57.732 55.803 -0.165 0.000 0.856 196 Q CB -1.156 27.544 28.738 -0.064 0.000 0.902 196 Q HN 0.627 nan 8.270 nan 0.000 0.425 197 Y N -1.640 118.543 120.300 -0.195 0.000 2.274 197 Y HA -0.133 4.416 4.550 -0.002 0.000 0.290 197 Y C 1.538 177.306 175.900 -0.219 0.000 1.145 197 Y CA 0.817 58.810 58.100 -0.179 0.000 1.203 197 Y CB -0.435 37.928 38.460 -0.162 0.000 0.984 197 Y HN 0.065 nan 8.280 nan 0.000 0.533 198 I N 0.809 120.877 120.570 -0.836 0.000 2.252 198 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 198 I C 2.436 178.264 176.117 -0.481 0.000 1.102 198 I CA 1.144 62.021 61.300 -0.706 0.000 1.385 198 I CB -1.010 36.492 38.000 -0.830 0.000 1.064 198 I HN 0.400 nan 8.210 nan 0.000 0.414 199 L N 0.214 121.116 121.223 -0.535 0.000 2.017 199 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 199 L C 2.280 179.016 176.870 -0.224 0.000 1.073 199 L CA 1.383 55.895 54.840 -0.548 0.000 0.745 199 L CB -0.804 40.883 42.059 -0.621 0.000 0.894 199 L HN 0.175 nan 8.230 nan 0.000 0.432 200 D N -0.157 120.169 120.400 -0.123 0.000 2.123 200 D HA -0.237 4.401 4.640 -0.002 0.000 0.196 200 D C 2.147 178.442 176.300 -0.007 0.000 0.992 200 D CA 1.206 55.199 54.000 -0.013 0.000 0.833 200 D CB -0.198 40.604 40.800 0.003 0.000 0.954 200 D HN 0.179 nan 8.370 nan 0.000 0.455 201 M N 0.468 120.042 119.600 -0.043 0.000 2.080 201 M HA -0.162 4.316 4.480 -0.002 0.000 0.260 201 M C 2.034 178.334 176.300 0.000 0.000 1.068 201 M CA 1.268 56.557 55.300 -0.019 0.000 1.109 201 M CB -0.489 32.088 32.600 -0.038 0.000 1.342 201 M HN 0.033 nan 8.290 nan 0.000 0.405 202 L N -0.164 121.037 121.223 -0.037 0.000 2.127 202 L HA -0.256 4.082 4.340 -0.002 0.000 0.211 202 L C 2.055 179.019 176.870 0.157 0.000 1.089 202 L CA 1.263 56.128 54.840 0.043 0.000 0.757 202 L CB -1.067 40.962 42.059 -0.050 0.000 0.899 202 L HN 0.286 nan 8.230 nan 0.000 0.434 203 D N -0.045 120.459 120.400 0.173 0.000 2.149 203 D HA -0.141 4.497 4.640 -0.002 0.000 0.201 203 D C 2.140 178.511 176.300 0.118 0.000 0.972 203 D CA 0.924 55.044 54.000 0.199 0.000 0.835 203 D CB 0.080 41.003 40.800 0.204 0.000 0.966 203 D HN 0.373 nan 8.370 nan 0.000 0.476 204 E N 0.615 120.864 120.200 0.081 0.000 2.051 204 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 204 E C 1.777 178.411 176.600 0.056 0.000 0.991 204 E CA 0.759 57.194 56.400 0.057 0.000 0.799 204 E CB 0.022 29.746 29.700 0.040 0.000 0.748 204 E HN 0.157 nan 8.360 nan 0.000 0.449 205 K N -0.435 120.003 120.400 0.063 0.000 2.519 205 K HA -0.058 4.261 4.320 -0.002 0.000 0.196 205 K C 0.939 177.582 176.600 0.072 0.000 1.041 205 K CA 0.496 56.821 56.287 0.062 0.000 0.954 205 K CB 0.027 32.569 32.500 0.070 0.000 0.774 205 K HN 0.298 nan 8.250 nan 0.000 0.480 206 G N 1.469 110.321 108.800 0.085 0.000 2.160 206 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.251 206 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.251 206 G C 0.064 175.025 174.900 0.103 0.000 1.008 206 G CA 0.005 45.153 45.100 0.080 0.000 0.724 206 G HN 0.233 nan 8.290 nan 0.000 0.514 207 I N 1.107 121.774 120.570 0.163 0.000 2.472 207 I HA 0.541 4.710 4.170 -0.002 0.000 0.290 207 I C 0.997 177.276 176.117 0.270 0.000 1.016 207 I CA -0.058 61.362 61.300 0.201 0.000 1.348 207 I CB 1.500 39.667 38.000 0.279 0.000 1.417 207 I HN 0.304 nan 8.210 nan 0.000 0.521 208 A N 7.721 130.634 122.820 0.154 0.000 2.331 208 A HA 0.652 4.970 4.320 -0.002 0.000 0.283 208 A C -0.874 176.803 177.584 0.155 0.000 1.142 208 A CA -0.311 51.758 52.037 0.055 0.000 0.812 208 A CB 0.397 19.356 19.000 -0.068 0.000 1.074 208 A HN 0.810 nan 8.150 nan 0.000 0.497 209 W N 0.359 121.628 121.300 -0.051 0.000 3.074 209 W HA 0.700 5.359 4.660 -0.002 0.000 0.332 209 W C -1.095 175.368 176.519 -0.094 0.000 1.253 209 W CA -0.501 56.780 57.345 -0.106 0.000 1.180 209 W CB 0.587 30.074 29.460 0.045 0.000 1.445 209 W HN 1.061 nan 8.180 nan 0.000 0.573 210 S N 0.649 116.403 115.700 0.091 0.000 2.596 210 S HA 0.803 5.271 4.470 -0.002 0.000 0.270 210 S C -1.488 173.285 174.600 0.288 0.000 1.155 210 S CA -1.045 57.174 58.200 0.032 0.000 0.827 210 S CB 2.296 65.482 63.200 -0.024 0.000 1.130 210 S HN 0.451 nan 8.310 nan 0.000 0.467 211 L N 2.101 123.403 121.223 0.131 0.000 2.362 211 L HA 0.670 5.008 4.340 -0.002 0.000 0.275 211 L C -0.081 176.712 176.870 -0.129 0.000 0.998 211 L CA -0.441 54.534 54.840 0.226 0.000 0.820 211 L CB 1.507 43.740 42.059 0.290 0.000 1.270 211 L HN 0.726 nan 8.230 nan 0.000 0.415 212 H N 0.345 119.561 119.070 0.243 0.000 2.927 212 H HA 0.515 5.069 4.556 -0.002 0.000 0.316 212 H C -0.307 175.139 175.328 0.197 0.000 1.403 212 H CA -0.659 55.500 56.048 0.185 0.000 1.288 212 H CB 2.288 32.145 29.762 0.159 0.000 1.944 212 H HN 0.532 nan 8.280 nan 0.000 0.629 213 S N -0.349 115.526 115.700 0.292 0.000 2.589 213 S HA 0.083 4.551 4.470 -0.002 0.000 0.235 213 S C 0.226 174.942 174.600 0.194 0.000 1.051 213 S CA -0.110 58.250 58.200 0.266 0.000 0.978 213 S CB 0.708 63.996 63.200 0.147 0.000 0.929 213 S HN 0.625 nan 8.310 nan 0.000 0.523 214 S N 0.013 115.793 115.700 0.133 0.000 2.556 214 S HA 0.606 5.075 4.470 -0.002 0.000 0.271 214 S C 0.460 175.091 174.600 0.051 0.000 1.135 214 S CA -0.773 57.439 58.200 0.020 0.000 0.858 214 S CB 0.736 63.881 63.200 -0.092 0.000 1.114 214 S HN 0.017 nan 8.310 nan 0.000 0.468 215 I N 1.664 122.256 120.570 0.037 0.000 2.264 215 I HA -0.148 4.021 4.170 -0.002 0.000 0.248 215 I C 2.830 178.896 176.117 -0.084 0.000 1.111 215 I CA 1.600 62.889 61.300 -0.018 0.000 1.382 215 I CB -0.229 37.773 38.000 0.004 0.000 1.060 215 I HN 0.932 nan 8.210 nan 0.000 0.418 216 E N 1.629 121.790 120.200 -0.065 0.000 2.171 216 E HA -0.305 4.043 4.350 -0.002 0.000 0.197 216 E C 1.814 178.358 176.600 -0.094 0.000 0.997 216 E CA 1.694 58.050 56.400 -0.073 0.000 0.810 216 E CB -0.094 29.578 29.700 -0.046 0.000 0.738 216 E HN 0.596 nan 8.360 nan 0.000 0.467 217 E N -0.352 119.800 120.200 -0.081 0.000 2.265 217 E HA -0.133 4.215 4.350 -0.002 0.000 0.196 217 E C 1.840 178.291 176.600 -0.248 0.000 0.996 217 E CA 1.409 57.756 56.400 -0.090 0.000 0.832 217 E CB 0.262 29.987 29.700 0.042 0.000 0.756 217 E HN 0.359 nan 8.360 nan 0.000 0.491 218 V N -3.384 116.314 119.914 -0.361 0.000 3.398 218 V HA 0.138 4.256 4.120 -0.002 0.000 0.298 218 V C 1.615 177.444 176.094 -0.441 0.000 1.496 218 V CA -0.102 61.858 62.300 -0.567 0.000 1.044 218 V CB 0.398 31.610 31.823 -1.019 0.000 0.880 218 V HN 0.057 nan 8.190 nan 0.000 0.443 219 M N 3.251 122.674 119.600 -0.295 0.000 2.128 219 M HA -0.195 4.284 4.480 -0.002 0.000 0.253 219 M C 2.005 178.162 176.300 -0.238 0.000 1.079 219 M CA 2.763 57.919 55.300 -0.241 0.000 1.082 219 M CB -0.860 31.622 32.600 -0.195 0.000 1.335 219 M HN 0.521 nan 8.290 nan 0.000 0.401 220 A N -1.189 121.494 122.820 -0.228 0.000 1.969 220 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 220 A C 1.945 179.422 177.584 -0.180 0.000 1.169 220 A CA 1.617 53.543 52.037 -0.186 0.000 0.635 220 A CB -0.651 18.255 19.000 -0.158 0.000 0.810 220 A HN 0.679 nan 8.150 nan 0.000 0.445 221 E N -0.762 119.286 120.200 -0.254 0.000 2.465 221 E HA 0.186 4.534 4.350 -0.002 0.000 0.191 221 E C -0.648 175.830 176.600 -0.204 0.000 1.053 221 E CA -0.173 56.077 56.400 -0.250 0.000 0.869 221 E CB 0.485 29.952 29.700 -0.388 0.000 0.977 221 E HN 0.269 nan 8.360 nan 0.000 0.483 222 V N 1.205 121.009 119.914 -0.184 0.000 2.547 222 V HA 0.072 4.191 4.120 -0.002 0.000 0.299 222 V C 0.203 176.287 176.094 -0.017 0.000 1.040 222 V CA -0.299 61.937 62.300 -0.107 0.000 0.913 222 V CB 1.834 33.509 31.823 -0.247 0.000 0.992 222 V HN 0.020 nan 8.190 nan 0.000 0.449 223 D N 3.952 124.380 120.400 0.047 0.000 2.468 223 D HA 0.192 4.831 4.640 -0.002 0.000 0.243 223 D C 0.190 176.498 176.300 0.013 0.000 0.994 223 D CA 0.875 54.888 54.000 0.022 0.000 0.932 223 D CB 0.493 41.301 40.800 0.014 0.000 1.078 223 D HN 0.263 nan 8.370 nan 0.000 0.473 224 I N 1.957 122.552 120.570 0.041 0.000 2.377 224 I HA 0.260 4.428 4.170 -0.002 0.000 0.293 224 I C -0.100 176.078 176.117 0.103 0.000 0.987 224 I CA -0.528 60.815 61.300 0.072 0.000 1.185 224 I CB 2.116 40.168 38.000 0.086 0.000 1.341 224 I HN -0.056 nan 8.210 nan 0.000 0.455 225 L N 7.619 128.908 121.223 0.111 0.000 2.277 225 L HA 0.343 4.681 4.340 -0.002 0.000 0.284 225 L C -1.458 175.524 176.870 0.186 0.000 1.028 225 L CA -0.712 54.196 54.840 0.113 0.000 0.835 225 L CB 0.940 43.030 42.059 0.052 0.000 1.215 225 L HN 0.520 nan 8.230 nan 0.000 0.425 226 Y N 6.148 126.489 120.300 0.067 0.000 2.434 226 Y HA 0.366 4.914 4.550 -0.003 0.000 0.341 226 Y C -0.100 175.790 175.900 -0.016 0.000 0.965 226 Y CA -0.753 57.375 58.100 0.047 0.000 1.205 226 Y CB 0.781 39.285 38.460 0.073 0.000 1.121 226 Y HN 0.478 nan 8.280 nan 0.000 0.507 227 M N 4.765 124.204 119.600 -0.268 0.000 2.314 227 M HA 0.357 4.836 4.480 -0.002 0.000 0.342 227 M C -0.293 175.602 176.300 -0.674 0.000 1.171 227 M CA -0.090 55.013 55.300 -0.329 0.000 1.098 227 M CB 1.385 33.816 32.600 -0.280 0.000 1.559 227 M HN 0.550 nan 8.290 nan 0.000 0.459 228 T N 1.732 116.031 114.554 -0.427 0.000 2.893 228 T HA 0.562 4.911 4.350 -0.002 0.000 0.291 228 T C -0.287 174.289 174.700 -0.207 0.000 1.028 228 T CA -1.082 60.793 62.100 -0.375 0.000 0.995 228 T CB 1.572 70.371 68.868 -0.115 0.000 1.051 228 T HN 0.612 nan 8.240 nan 0.000 0.470 229 R N 0.817 121.299 120.500 -0.029 0.000 2.389 229 R HA 0.555 4.893 4.340 -0.002 0.000 0.295 229 R C -0.704 175.623 176.300 0.045 0.000 1.075 229 R CA -0.743 55.409 56.100 0.088 0.000 1.005 229 R CB 0.036 30.431 30.300 0.158 0.000 0.987 229 R HN 0.293 nan 8.270 nan 0.000 0.452 230 V N 3.326 123.259 119.914 0.031 0.000 2.461 230 V HA 0.048 4.167 4.120 -0.002 0.000 0.275 230 V C 0.414 176.588 176.094 0.132 0.000 1.047 230 V CA -0.341 61.969 62.300 0.017 0.000 0.955 230 V CB 1.208 32.961 31.823 -0.117 0.000 0.988 230 V HN 0.753 nan 8.190 nan 0.000 0.471 231 Q N 4.892 124.766 119.800 0.124 0.000 2.423 231 Q HA 0.143 4.482 4.340 -0.002 0.000 0.235 231 Q C 1.396 177.496 176.000 0.166 0.000 1.100 231 Q CA -0.583 55.298 55.803 0.130 0.000 0.908 231 Q CB 0.552 29.333 28.738 0.073 0.000 1.312 231 Q HN 0.738 nan 8.270 nan 0.000 0.497 232 K N 2.977 123.513 120.400 0.227 0.000 2.173 232 K HA -0.238 4.080 4.320 -0.002 0.000 0.207 232 K C 0.615 177.258 176.600 0.073 0.000 1.046 232 K CA 1.423 57.813 56.287 0.172 0.000 0.929 232 K CB -0.057 32.398 32.500 -0.075 0.000 0.720 232 K HN 0.571 nan 8.250 nan 0.000 0.453 233 E N 1.421 121.641 120.200 0.034 0.000 2.333 233 E HA -0.152 4.196 4.350 -0.002 0.000 0.198 233 E C 1.133 177.735 176.600 0.004 0.000 1.007 233 E CA 0.801 57.203 56.400 0.004 0.000 0.845 233 E CB -0.322 29.369 29.700 -0.015 0.000 0.766 233 E HN 0.463 nan 8.360 nan 0.000 0.507 234 R N 0.243 120.754 120.500 0.019 0.000 2.633 234 R HA 0.332 4.670 4.340 -0.002 0.000 0.348 234 R C -0.405 175.937 176.300 0.070 0.000 1.100 234 R CA -0.230 55.877 56.100 0.013 0.000 1.068 234 R CB 0.385 30.661 30.300 -0.041 0.000 1.351 234 R HN -0.028 nan 8.270 nan 0.000 0.575 235 L N -0.510 120.763 121.223 0.083 0.000 2.479 235 L HA 0.323 4.662 4.340 -0.002 0.000 0.255 235 L C -1.129 175.795 176.870 0.089 0.000 1.026 235 L CA -0.892 54.016 54.840 0.114 0.000 0.842 235 L CB 2.318 44.495 42.059 0.196 0.000 1.444 235 L HN -0.134 nan 8.230 nan 0.000 0.409 236 D N 1.836 122.293 120.400 0.094 0.000 2.175 236 D HA 0.441 5.080 4.640 -0.002 0.000 0.248 236 D C -1.649 174.702 176.300 0.084 0.000 1.047 236 D CA -1.693 52.347 54.000 0.068 0.000 0.883 236 D CB 1.961 42.797 40.800 0.060 0.000 1.180 236 D HN 0.268 nan 8.370 nan 0.000 0.438 237 P HA -0.204 nan 4.420 nan 0.000 0.217 237 P C 0.750 178.090 177.300 0.067 0.000 1.151 237 P CA 1.287 64.392 63.100 0.008 0.000 0.849 237 P CB 0.041 31.726 31.700 -0.026 0.000 0.787 238 S N -1.032 114.710 115.700 0.070 0.000 2.496 238 S HA -0.034 4.435 4.470 -0.002 0.000 0.224 238 S C 2.061 176.723 174.600 0.104 0.000 0.996 238 S CA 0.278 58.526 58.200 0.079 0.000 0.927 238 S CB -0.554 62.678 63.200 0.053 0.000 0.774 238 S HN 0.253 nan 8.310 nan 0.000 0.524 239 E N 0.463 120.737 120.200 0.122 0.000 2.060 239 E HA -0.106 4.243 4.350 -0.002 0.000 0.189 239 E C 1.822 178.521 176.600 0.165 0.000 0.974 239 E CA 0.458 56.931 56.400 0.122 0.000 0.808 239 E CB -0.282 29.483 29.700 0.108 0.000 0.768 239 E HN 0.532 nan 8.360 nan 0.000 0.453 240 Y N 1.382 121.713 120.300 0.053 0.000 2.030 240 Y HA -0.292 4.256 4.550 -0.002 0.000 0.274 240 Y C 2.140 178.080 175.900 0.068 0.000 1.153 240 Y CA 2.367 60.502 58.100 0.059 0.000 1.115 240 Y CB -0.783 37.704 38.460 0.045 0.000 0.969 240 Y HN 0.122 nan 8.280 nan 0.000 0.488 241 A N -0.315 122.747 122.820 0.405 0.000 2.070 241 A HA -0.219 4.099 4.320 -0.002 0.000 0.220 241 A C 1.874 179.545 177.584 0.145 0.000 1.159 241 A CA 1.842 54.035 52.037 0.260 0.000 0.656 241 A CB -0.831 18.273 19.000 0.174 0.000 0.800 241 A HN 0.615 nan 8.150 nan 0.000 0.453 242 N N -0.240 118.531 118.700 0.118 0.000 2.336 242 N HA 0.032 4.771 4.740 -0.002 0.000 0.189 242 N C 0.218 175.772 175.510 0.074 0.000 1.113 242 N CA 0.512 53.610 53.050 0.081 0.000 0.858 242 N CB -0.052 38.477 38.487 0.070 0.000 0.970 242 N HN 0.234 nan 8.380 nan 0.000 0.471 243 V N -0.423 119.548 119.914 0.096 0.000 2.377 243 V HA 0.201 4.319 4.120 -0.002 0.000 0.254 243 V C 1.279 177.378 176.094 0.009 0.000 1.060 243 V CA -0.601 61.774 62.300 0.125 0.000 1.068 243 V CB -0.418 31.587 31.823 0.304 0.000 1.113 243 V HN 0.191 nan 8.190 nan 0.000 0.484 244 K N 3.821 124.197 120.400 -0.040 0.000 4.777 244 K HA -0.305 4.014 4.320 -0.002 0.000 0.247 244 K C 0.834 177.380 176.600 -0.090 0.000 0.718 244 K CA 2.553 58.772 56.287 -0.112 0.000 0.778 244 K CB -1.617 30.710 32.500 -0.288 0.000 0.780 244 K HN 1.546 nan 8.250 nan 0.000 0.811 245 A N 1.463 124.205 122.820 -0.130 0.000 2.573 245 A HA 0.446 4.764 4.320 -0.002 0.000 0.269 245 A C 0.075 177.600 177.584 -0.098 0.000 0.901 245 A CA 1.278 53.268 52.037 -0.079 0.000 1.066 245 A CB 0.596 19.555 19.000 -0.070 0.000 1.221 245 A HN 0.518 nan 8.150 nan 0.000 0.483 246 Q N -2.084 117.633 119.800 -0.137 0.000 0.603 246 Q HA -0.235 4.103 4.340 -0.002 0.000 0.339 246 Q C -0.843 174.965 176.000 -0.320 0.000 1.076 246 Q CA 2.028 57.754 55.803 -0.128 0.000 0.347 246 Q CB -0.596 28.157 28.738 0.025 0.000 5.454 246 Q HN 0.713 nan 8.270 nan 0.000 0.353 247 F N 0.365 120.296 119.950 -0.032 0.000 2.623 247 F HA 0.432 4.958 4.527 -0.003 0.000 0.361 247 F C -0.147 175.636 175.800 -0.030 0.000 1.469 247 F CA -0.203 57.783 58.000 -0.024 0.000 1.126 247 F CB 0.717 39.701 39.000 -0.028 0.000 1.221 247 F HN 0.327 nan 8.300 nan 0.000 0.536 248 V N -0.771 119.207 119.914 0.107 0.000 3.019 248 V HA 0.790 4.909 4.120 -0.002 0.000 0.317 248 V C -1.045 175.078 176.094 0.049 0.000 1.094 248 V CA -1.206 61.135 62.300 0.069 0.000 1.000 248 V CB 2.499 34.355 31.823 0.055 0.000 1.060 248 V HN 0.174 nan 8.190 nan 0.000 0.443 249 L N 2.112 123.359 121.223 0.041 0.000 2.365 249 L HA 0.813 5.151 4.340 -0.002 0.000 0.273 249 L C -0.221 176.673 176.870 0.040 0.000 1.000 249 L CA -0.259 54.603 54.840 0.037 0.000 0.819 249 L CB 1.711 43.792 42.059 0.038 0.000 1.284 249 L HN 0.885 nan 8.230 nan 0.000 0.418 250 R N 3.089 123.614 120.500 0.041 0.000 2.771 250 R HA 0.627 4.965 4.340 -0.002 0.000 0.274 250 R C 0.506 176.840 176.300 0.057 0.000 0.987 250 R CA -0.310 55.819 56.100 0.048 0.000 0.908 250 R CB 1.695 32.017 30.300 0.038 0.000 1.213 250 R HN 0.780 nan 8.270 nan 0.000 0.468 251 A N 1.065 123.926 122.820 0.069 0.000 1.948 251 A HA -0.203 4.115 4.320 -0.002 0.000 0.220 251 A C 1.768 179.398 177.584 0.077 0.000 1.177 251 A CA 2.235 54.320 52.037 0.080 0.000 0.636 251 A CB -0.568 18.483 19.000 0.084 0.000 0.815 251 A HN 0.742 nan 8.150 nan 0.000 0.449 252 S N 0.667 116.404 115.700 0.061 0.000 2.392 252 S HA -0.198 4.271 4.470 -0.002 0.000 0.232 252 S C 1.325 176.011 174.600 0.143 0.000 1.041 252 S CA 1.551 59.786 58.200 0.059 0.000 1.026 252 S CB -0.488 62.721 63.200 0.017 0.000 0.845 252 S HN 0.685 nan 8.310 nan 0.000 0.465 253 D N 1.216 121.673 120.400 0.096 0.000 2.312 253 D HA 0.059 4.698 4.640 -0.002 0.000 0.211 253 D C 1.485 177.799 176.300 0.024 0.000 0.964 253 D CA 0.554 54.599 54.000 0.074 0.000 0.877 253 D CB -0.172 40.642 40.800 0.024 0.000 0.924 253 D HN 0.386 nan 8.370 nan 0.000 0.515 254 L N 1.235 122.472 121.223 0.024 0.000 2.558 254 L HA 0.008 4.346 4.340 -0.002 0.000 0.225 254 L C 2.193 179.031 176.870 -0.052 0.000 1.128 254 L CA 0.122 54.918 54.840 -0.074 0.000 0.868 254 L CB -0.507 41.517 42.059 -0.058 0.000 1.006 254 L HN 0.173 nan 8.230 nan 0.000 0.454 255 H N -0.584 118.469 119.070 -0.029 0.000 2.541 255 H HA -0.154 4.400 4.556 -0.002 0.000 0.289 255 H C 1.370 176.690 175.328 -0.014 0.000 1.054 255 H CA 1.354 57.399 56.048 -0.005 0.000 1.250 255 H CB -0.068 29.693 29.762 -0.001 0.000 1.369 255 H HN 0.308 nan 8.280 nan 0.000 0.578 256 N N 0.891 119.308 118.700 -0.471 0.000 2.414 256 N HA 0.127 4.866 4.740 -0.002 0.000 0.177 256 N C 0.474 175.843 175.510 -0.235 0.000 1.062 256 N CA 0.707 53.500 53.050 -0.428 0.000 0.890 256 N CB 0.196 38.376 38.487 -0.512 0.000 1.070 256 N HN 0.445 nan 8.380 nan 0.000 0.454 257 A N 1.150 123.828 122.820 -0.236 0.000 2.507 257 A HA 0.133 4.451 4.320 -0.002 0.000 0.235 257 A C 0.282 177.806 177.584 -0.101 0.000 1.070 257 A CA -0.024 51.870 52.037 -0.239 0.000 0.768 257 A CB 0.143 18.844 19.000 -0.498 0.000 1.011 257 A HN 0.313 nan 8.150 nan 0.000 0.502 258 K N 0.829 121.195 120.400 -0.057 0.000 2.230 258 K HA 0.278 4.597 4.320 -0.002 0.000 0.253 258 K C 1.460 178.134 176.600 0.122 0.000 1.008 258 K CA 0.235 56.530 56.287 0.014 0.000 0.910 258 K CB 0.352 32.853 32.500 0.002 0.000 0.994 258 K HN 0.716 nan 8.250 nan 0.000 0.495 259 A N 2.157 125.022 122.820 0.076 0.000 1.908 259 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 259 A C 1.553 179.144 177.584 0.011 0.000 1.181 259 A CA 1.959 54.028 52.037 0.053 0.000 0.627 259 A CB -0.635 18.361 19.000 -0.007 0.000 0.818 259 A HN 0.916 nan 8.150 nan 0.000 0.445 260 N N -0.829 117.866 118.700 -0.009 0.000 2.383 260 N HA 0.013 4.752 4.740 -0.002 0.000 0.192 260 N C 0.505 175.994 175.510 -0.034 0.000 1.141 260 N CA -0.015 52.998 53.050 -0.061 0.000 0.851 260 N CB -0.185 38.252 38.487 -0.083 0.000 0.976 260 N HN 0.369 nan 8.380 nan 0.000 0.465 261 M N 1.763 121.410 119.600 0.079 0.000 2.219 261 M HA 0.149 4.627 4.480 -0.002 0.000 0.353 261 M C -0.669 175.714 176.300 0.139 0.000 1.304 261 M CA 0.348 55.694 55.300 0.077 0.000 1.115 261 M CB 0.562 33.175 32.600 0.021 0.000 1.664 261 M HN -0.067 nan 8.290 nan 0.000 0.459 262 K N 3.750 124.176 120.400 0.044 0.000 2.385 262 K HA 0.644 4.963 4.320 -0.002 0.000 0.248 262 K C -1.431 175.252 176.600 0.137 0.000 0.955 262 K CA -0.743 55.588 56.287 0.073 0.000 0.816 262 K CB 2.136 34.581 32.500 -0.091 0.000 1.250 262 K HN 0.521 nan 8.250 nan 0.000 0.434 263 V N 3.209 123.255 119.914 0.220 0.000 2.384 263 V HA 0.449 4.568 4.120 -0.002 0.000 0.287 263 V C -0.004 176.289 176.094 0.330 0.000 1.020 263 V CA -0.835 61.611 62.300 0.243 0.000 0.850 263 V CB 1.244 33.235 31.823 0.281 0.000 0.987 263 V HN 0.473 nan 8.190 nan 0.000 0.436 264 L N 4.377 125.746 121.223 0.243 0.000 2.330 264 L HA 0.749 5.087 4.340 -0.002 0.000 0.271 264 L C -0.681 176.157 176.870 -0.053 0.000 1.013 264 L CA -0.687 54.276 54.840 0.206 0.000 0.816 264 L CB 1.998 44.235 42.059 0.295 0.000 1.287 264 L HN 0.640 nan 8.230 nan 0.000 0.435 265 H N 2.660 121.608 119.070 -0.203 0.000 3.155 265 H HA 0.167 4.721 4.556 -0.002 0.000 0.328 265 H C -2.472 172.718 175.328 -0.230 0.000 1.059 265 H CA -1.120 54.705 56.048 -0.371 0.000 1.378 265 H CB 2.872 32.428 29.762 -0.343 0.000 1.998 265 H HN 0.226 nan 8.280 nan 0.000 0.480 266 P HA -0.016 nan 4.420 nan 0.000 0.228 266 P C 0.082 177.464 177.300 0.137 0.000 1.151 266 P CA 0.375 63.551 63.100 0.128 0.000 0.770 266 P CB 0.921 32.693 31.700 0.119 0.000 0.786 267 L N -1.912 119.380 121.223 0.114 0.000 0.588 267 L HA -0.126 4.212 4.340 -0.002 0.000 0.356 267 L C -2.017 174.845 176.870 -0.013 0.000 0.998 267 L CA -0.628 54.119 54.840 -0.155 0.000 1.223 267 L CB -1.722 40.286 42.059 -0.085 0.000 0.010 267 L HN 0.089 nan 8.230 nan 0.000 0.092 268 P HA 0.172 nan 4.420 nan 0.000 0.275 268 P C -1.367 175.770 177.300 -0.272 0.000 1.228 268 P CA -0.281 62.746 63.100 -0.122 0.000 0.786 268 P CB 0.990 32.670 31.700 -0.033 0.000 0.927 269 R N 2.919 123.198 120.500 -0.368 0.000 2.343 269 R HA 0.287 4.626 4.340 -0.002 0.000 0.320 269 R C 0.194 176.410 176.300 -0.140 0.000 0.956 269 R CA -0.525 55.352 56.100 -0.371 0.000 0.836 269 R CB 0.904 30.843 30.300 -0.603 0.000 1.151 269 R HN 0.317 nan 8.270 nan 0.000 0.450 270 V N 1.171 121.057 119.914 -0.046 0.000 2.326 270 V HA 0.040 4.159 4.120 -0.002 0.000 0.237 270 V C 1.325 177.427 176.094 0.014 0.000 1.044 270 V CA 1.526 63.826 62.300 0.000 0.000 1.035 270 V CB -0.500 31.346 31.823 0.038 0.000 0.675 270 V HN 0.869 nan 8.190 nan 0.000 0.470 271 D N -0.334 120.094 120.400 0.047 0.000 2.449 271 D HA -0.082 4.557 4.640 -0.002 0.000 0.255 271 D C 1.708 178.039 176.300 0.053 0.000 1.121 271 D CA 0.701 54.734 54.000 0.054 0.000 0.830 271 D CB -0.262 40.593 40.800 0.091 0.000 1.280 271 D HN 0.551 nan 8.370 nan 0.000 0.522 272 E N 1.676 121.912 120.200 0.059 0.000 2.331 272 E HA -0.103 4.245 4.350 -0.002 0.000 0.199 272 E C 0.746 177.360 176.600 0.024 0.000 1.008 272 E CA 0.500 56.930 56.400 0.050 0.000 0.843 272 E CB 0.031 29.765 29.700 0.056 0.000 0.761 272 E HN 0.461 nan 8.360 nan 0.000 0.507 273 I N 1.332 121.891 120.570 -0.019 0.000 2.439 273 I HA 0.350 4.519 4.170 -0.002 0.000 0.285 273 I C -0.162 175.938 176.117 -0.027 0.000 1.021 273 I CA -0.944 60.328 61.300 -0.045 0.000 1.091 273 I CB 1.792 39.684 38.000 -0.181 0.000 1.242 273 I HN -0.023 nan 8.210 nan 0.000 0.439 274 A N 4.036 126.867 122.820 0.019 0.000 2.386 274 A HA 0.237 4.556 4.320 -0.002 0.000 0.248 274 A C 1.305 178.925 177.584 0.060 0.000 1.082 274 A CA -0.053 52.006 52.037 0.037 0.000 0.789 274 A CB 0.313 19.340 19.000 0.044 0.000 1.025 274 A HN 0.792 nan 8.150 nan 0.000 0.490 275 T N 0.795 115.389 114.554 0.067 0.000 2.848 275 T HA -0.181 4.168 4.350 -0.002 0.000 0.269 275 T C 1.193 175.954 174.700 0.103 0.000 1.081 275 T CA 2.250 64.406 62.100 0.093 0.000 1.125 275 T CB -0.460 68.451 68.868 0.073 0.000 0.848 275 T HN 0.898 nan 8.240 nan 0.000 0.503 276 D N 0.318 120.771 120.400 0.088 0.000 2.289 276 D HA 0.005 4.643 4.640 -0.002 0.000 0.207 276 D C 1.889 178.256 176.300 0.110 0.000 0.966 276 D CA 0.241 54.293 54.000 0.087 0.000 0.868 276 D CB -0.821 40.020 40.800 0.068 0.000 0.943 276 D HN 0.294 nan 8.370 nan 0.000 0.514 277 V N 1.459 121.450 119.914 0.129 0.000 2.469 277 V HA -0.228 3.891 4.120 -0.002 0.000 0.251 277 V C 1.458 177.671 176.094 0.199 0.000 1.064 277 V CA 2.009 64.410 62.300 0.168 0.000 1.066 277 V CB -0.588 31.347 31.823 0.186 0.000 0.667 277 V HN 0.093 nan 8.190 nan 0.000 0.461 278 D N 0.054 120.581 120.400 0.211 0.000 2.218 278 D HA -0.139 4.500 4.640 -0.002 0.000 0.204 278 D C 2.040 178.410 176.300 0.116 0.000 0.976 278 D CA 1.029 55.150 54.000 0.202 0.000 0.853 278 D CB -0.191 40.762 40.800 0.255 0.000 0.939 278 D HN 0.372 nan 8.370 nan 0.000 0.481 279 K N -0.001 120.463 120.400 0.107 0.000 2.404 279 K HA 0.066 4.385 4.320 -0.002 0.000 0.194 279 K C 0.557 177.201 176.600 0.073 0.000 1.023 279 K CA 0.033 56.365 56.287 0.076 0.000 1.094 279 K CB 0.495 33.035 32.500 0.067 0.000 0.841 279 K HN 0.212 nan 8.250 nan 0.000 0.523 280 T N -2.151 112.462 114.554 0.099 0.000 2.847 280 T HA 0.213 4.561 4.350 -0.002 0.000 0.279 280 T C -1.951 172.788 174.700 0.066 0.000 0.984 280 T CA -1.724 60.438 62.100 0.103 0.000 0.988 280 T CB 1.152 70.134 68.868 0.191 0.000 1.040 280 T HN -0.225 nan 8.240 nan 0.000 0.528 281 P HA 0.063 nan 4.420 nan 0.000 0.229 281 P C 0.709 177.988 177.300 -0.035 0.000 1.160 281 P CA 0.814 63.873 63.100 -0.068 0.000 0.777 281 P CB -0.126 31.449 31.700 -0.209 0.000 0.814 282 H N -0.875 118.256 119.070 0.102 0.000 2.548 282 H HA 0.282 4.836 4.556 -0.003 0.000 0.268 282 H C 0.801 176.219 175.328 0.151 0.000 0.975 282 H CA -0.021 56.084 56.048 0.094 0.000 1.195 282 H CB -0.132 29.669 29.762 0.065 0.000 1.397 282 H HN 0.041 nan 8.280 nan 0.000 0.572 283 A N 0.533 123.480 122.820 0.212 0.000 2.396 283 A HA 0.014 4.333 4.320 -0.002 0.000 0.279 283 A C 0.001 177.525 177.584 -0.100 0.000 1.165 283 A CA -0.170 51.858 52.037 -0.015 0.000 0.824 283 A CB -0.194 18.706 19.000 -0.166 0.000 1.100 283 A HN 0.737 nan 8.150 nan 0.000 0.516 284 W N 3.728 124.769 121.300 -0.433 0.000 2.036 284 W HA 0.084 4.743 4.660 -0.001 0.000 0.298 284 W C 0.053 176.437 176.519 -0.225 0.000 0.885 284 W CA -0.009 57.182 57.345 -0.257 0.000 1.488 284 W CB 0.313 29.731 29.460 -0.069 0.000 1.079 284 W HN 1.071 nan 8.180 nan 0.000 0.506 285 Y N -1.756 118.503 120.300 -0.068 0.000 2.293 285 Y HA -0.087 4.461 4.550 -0.003 0.000 0.291 285 Y C 1.801 177.574 175.900 -0.211 0.000 1.137 285 Y CA 0.865 58.857 58.100 -0.180 0.000 1.202 285 Y CB -1.590 36.665 38.460 -0.343 0.000 0.990 285 Y HN -0.248 nan 8.280 nan 0.000 0.537 286 F N 0.846 120.708 119.950 -0.146 0.000 2.128 286 F HA -0.088 4.437 4.527 -0.002 0.000 0.295 286 F C 2.306 177.992 175.800 -0.189 0.000 1.100 286 F CA 0.881 58.808 58.000 -0.122 0.000 1.260 286 F CB -1.124 37.777 39.000 -0.164 0.000 1.009 286 F HN 0.023 nan 8.300 nan 0.000 0.476 287 Q N 0.171 119.839 119.800 -0.221 0.000 2.135 287 Q HA -0.253 4.085 4.340 -0.002 0.000 0.204 287 Q C 2.225 178.195 176.000 -0.050 0.000 0.981 287 Q CA 1.871 57.477 55.803 -0.329 0.000 0.856 287 Q CB -0.573 27.539 28.738 -1.044 0.000 0.902 287 Q HN 0.526 nan 8.270 nan 0.000 0.425 288 Q N -0.117 119.699 119.800 0.027 0.000 2.030 288 Q HA -0.208 4.130 4.340 -0.002 0.000 0.204 288 Q C 1.963 178.056 176.000 0.155 0.000 0.986 288 Q CA 1.613 57.531 55.803 0.190 0.000 0.843 288 Q CB -0.262 28.611 28.738 0.225 0.000 0.904 288 Q HN 0.434 nan 8.270 nan 0.000 0.420 289 A N 0.323 123.223 122.820 0.132 0.000 1.978 289 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 289 A C 2.225 179.847 177.584 0.063 0.000 1.170 289 A CA 1.630 53.734 52.037 0.111 0.000 0.636 289 A CB -1.167 17.927 19.000 0.156 0.000 0.810 289 A HN 0.625 nan 8.150 nan 0.000 0.448 290 G N -0.315 108.525 108.800 0.067 0.000 2.422 290 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.218 290 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.218 290 G C 1.213 176.155 174.900 0.071 0.000 1.140 290 G CA 0.829 45.955 45.100 0.043 0.000 0.775 290 G HN 0.528 nan 8.290 nan 0.000 0.545 291 N N 1.151 119.968 118.700 0.196 0.000 2.550 291 N HA -0.028 4.710 4.740 -0.002 0.000 0.186 291 N C 2.202 177.781 175.510 0.115 0.000 1.110 291 N CA 0.813 54.065 53.050 0.337 0.000 0.912 291 N CB -0.287 38.530 38.487 0.549 0.000 0.968 291 N HN 0.307 nan 8.380 nan 0.000 0.448 292 G N 1.170 109.970 108.800 0.000 0.000 2.432 292 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.219 292 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.219 292 G C 1.449 176.200 174.900 -0.248 0.000 1.135 292 G CA 0.208 45.248 45.100 -0.101 0.000 0.767 292 G HN 0.184 nan 8.290 nan 0.000 0.550 293 I N 0.403 120.749 120.570 -0.374 0.000 2.179 293 I HA -0.066 4.103 4.170 -0.002 0.000 0.242 293 I C 2.453 178.171 176.117 -0.666 0.000 1.088 293 I CA 0.991 61.953 61.300 -0.563 0.000 1.357 293 I CB -1.147 36.402 38.000 -0.752 0.000 1.051 293 I HN 0.084 nan 8.210 nan 0.000 0.409 294 F N 1.094 120.971 119.950 -0.123 0.000 2.234 294 F HA 0.032 4.558 4.527 -0.002 0.000 0.296 294 F C 2.616 178.236 175.800 -0.300 0.000 1.089 294 F CA 0.886 58.751 58.000 -0.224 0.000 1.343 294 F CB -1.277 37.529 39.000 -0.323 0.000 1.040 294 F HN -0.010 nan 8.300 nan 0.000 0.498 295 A N 0.493 123.193 122.820 -0.201 0.000 1.902 295 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 295 A C 2.352 179.859 177.584 -0.128 0.000 1.181 295 A CA 1.436 53.375 52.037 -0.163 0.000 0.623 295 A CB -0.549 18.403 19.000 -0.081 0.000 0.818 295 A HN 0.296 nan 8.150 nan 0.000 0.443 296 R N -0.737 119.650 120.500 -0.188 0.000 2.119 296 R HA -0.047 4.292 4.340 -0.002 0.000 0.222 296 R C 2.371 178.624 176.300 -0.079 0.000 1.088 296 R CA 1.030 57.015 56.100 -0.191 0.000 0.984 296 R CB -0.332 29.698 30.300 -0.450 0.000 0.884 296 R HN 0.662 nan 8.270 nan 0.000 0.447 297 Q N 0.740 120.487 119.800 -0.089 0.000 2.002 297 Q HA -0.174 4.164 4.340 -0.002 0.000 0.204 297 Q C 2.322 178.326 176.000 0.007 0.000 0.988 297 Q CA 1.883 57.673 55.803 -0.023 0.000 0.843 297 Q CB -0.275 28.457 28.738 -0.009 0.000 0.908 297 Q HN 0.345 nan 8.270 nan 0.000 0.420 298 A N 0.810 123.625 122.820 -0.008 0.000 1.892 298 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 298 A C 2.048 179.649 177.584 0.028 0.000 1.188 298 A CA 1.533 53.573 52.037 0.005 0.000 0.631 298 A CB -0.730 18.254 19.000 -0.027 0.000 0.822 298 A HN 0.328 nan 8.150 nan 0.000 0.447 299 L N -0.631 120.611 121.223 0.031 0.000 2.093 299 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 299 L C 2.366 179.279 176.870 0.073 0.000 1.085 299 L CA 1.359 56.235 54.840 0.060 0.000 0.755 299 L CB -0.341 41.763 42.059 0.075 0.000 0.904 299 L HN 0.418 nan 8.230 nan 0.000 0.435 300 L N -1.454 119.816 121.223 0.079 0.000 2.056 300 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 300 L C 2.595 179.506 176.870 0.068 0.000 1.078 300 L CA 1.048 55.937 54.840 0.081 0.000 0.749 300 L CB -0.762 41.351 42.059 0.090 0.000 0.901 300 L HN 0.315 nan 8.230 nan 0.000 0.433 301 A N 0.348 123.205 122.820 0.062 0.000 1.858 301 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 301 A C 2.199 179.834 177.584 0.085 0.000 1.190 301 A CA 1.386 53.461 52.037 0.064 0.000 0.617 301 A CB -0.726 18.305 19.000 0.051 0.000 0.827 301 A HN 0.350 nan 8.150 nan 0.000 0.443 302 L N -0.569 120.704 121.223 0.083 0.000 2.083 302 L HA -0.135 4.203 4.340 -0.002 0.000 0.209 302 L C 2.454 179.405 176.870 0.136 0.000 1.083 302 L CA 0.877 55.782 54.840 0.108 0.000 0.752 302 L CB -0.591 41.519 42.059 0.084 0.000 0.899 302 L HN 0.234 nan 8.230 nan 0.000 0.433 303 V N -0.074 119.884 119.914 0.075 0.000 2.379 303 V HA -0.204 3.915 4.120 -0.002 0.000 0.245 303 V C 2.120 178.213 176.094 -0.001 0.000 1.044 303 V CA 1.478 63.775 62.300 -0.005 0.000 1.036 303 V CB -0.110 31.707 31.823 -0.011 0.000 0.664 303 V HN 0.356 nan 8.190 nan 0.000 0.453 304 L N -0.755 120.524 121.223 0.092 0.000 2.554 304 L HA 0.208 4.546 4.340 -0.002 0.000 0.225 304 L C 0.893 177.924 176.870 0.268 0.000 1.104 304 L CA 0.322 55.243 54.840 0.135 0.000 0.866 304 L CB 0.081 42.190 42.059 0.082 0.000 1.047 304 L HN 0.308 nan 8.230 nan 0.000 0.468 305 N N 0.131 118.989 118.700 0.263 0.000 2.372 305 N HA 0.206 4.945 4.740 -0.002 0.000 0.285 305 N C 0.523 176.062 175.510 0.050 0.000 1.008 305 N CA -0.350 52.785 53.050 0.142 0.000 0.880 305 N CB 1.660 40.193 38.487 0.078 0.000 1.239 305 N HN 0.022 nan 8.380 nan 0.000 0.484 306 R N 1.089 121.382 120.500 -0.346 0.000 2.070 306 R HA -0.029 4.310 4.340 -0.002 0.000 0.233 306 R C -0.430 175.676 176.300 -0.323 0.000 1.137 306 R CA 1.111 56.733 56.100 -0.796 0.000 0.945 306 R CB -0.009 29.838 30.300 -0.754 0.000 0.845 306 R HN 0.579 nan 8.270 nan 0.000 0.430 307 D N 0.464 120.757 120.400 -0.177 0.000 2.593 307 D HA 0.224 4.862 4.640 -0.002 0.000 0.251 307 D C -1.316 174.957 176.300 -0.046 0.000 1.140 307 D CA -0.531 53.416 54.000 -0.088 0.000 0.855 307 D CB 2.236 42.989 40.800 -0.078 0.000 1.267 307 D HN -0.121 nan 8.370 nan 0.000 0.532 308 L N 2.313 123.528 121.223 -0.013 0.000 2.319 308 L HA 0.422 4.760 4.340 -0.002 0.000 0.281 308 L C -1.382 175.491 176.870 0.005 0.000 1.005 308 L CA -0.739 54.102 54.840 0.002 0.000 0.828 308 L CB 1.690 43.762 42.059 0.022 0.000 1.227 308 L HN 0.169 nan 8.230 nan 0.000 0.415 309 V N 7.088 127.003 119.914 0.002 0.000 2.305 309 V HA 0.495 4.614 4.120 -0.002 0.000 0.275 309 V C 0.031 176.129 176.094 0.006 0.000 1.020 309 V CA -0.508 61.795 62.300 0.004 0.000 0.811 309 V CB 0.610 32.432 31.823 -0.001 0.000 1.031 309 V HN 0.786 nan 8.190 nan 0.000 0.439 310 L N 0.000 121.229 121.223 0.010 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.847 54.840 0.011 0.000 0.813 310 L CB 0.000 42.068 42.059 0.015 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502