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 1rad_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 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 1 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 2 N N -0.034 118.668 118.700 0.004 0.000 2.399 2 N HA 0.464 5.203 4.740 -0.002 0.000 0.250 2 N C -2.093 173.472 175.510 0.091 0.000 1.272 2 N CA -0.690 52.389 53.050 0.047 0.000 0.928 2 N CB 0.308 38.828 38.487 0.055 0.000 1.158 2 N HN 0.158 nan 8.380 nan 0.000 0.463 3 P HA -0.091 nan 4.420 nan 0.000 0.216 3 P C 0.713 178.060 177.300 0.079 0.000 1.150 3 P CA 1.230 64.371 63.100 0.067 0.000 0.837 3 P CB 0.159 31.889 31.700 0.050 0.000 0.786 4 L N -3.592 117.684 121.223 0.088 0.000 2.592 4 L HA 0.090 4.429 4.340 -0.002 0.000 0.227 4 L C 0.705 177.617 176.870 0.070 0.000 1.127 4 L CA -0.548 54.332 54.840 0.067 0.000 0.884 4 L CB -0.596 41.499 42.059 0.060 0.000 1.065 4 L HN -0.031 nan 8.230 nan 0.000 0.457 5 Y N 3.008 123.305 120.300 -0.005 0.000 2.802 5 Y HA -0.171 4.377 4.550 -0.002 0.000 0.333 5 Y C 1.060 176.941 175.900 -0.031 0.000 1.244 5 Y CA 0.167 58.260 58.100 -0.012 0.000 1.558 5 Y CB 0.044 38.500 38.460 -0.006 0.000 1.233 5 Y HN 0.224 nan 8.280 nan 0.000 0.547 6 Q N 1.840 121.163 119.800 -0.794 0.000 2.460 6 Q HA -0.286 4.052 4.340 -0.002 0.000 0.248 6 Q C -0.333 175.426 176.000 -0.402 0.000 0.847 6 Q CA 1.119 56.547 55.803 -0.624 0.000 1.214 6 Q CB -1.151 27.198 28.738 -0.648 0.000 1.523 6 Q HN 0.764 nan 8.270 nan 0.000 0.602 7 K N 0.603 120.835 120.400 -0.279 0.000 2.118 7 K HA 0.287 4.606 4.320 -0.002 0.000 0.264 7 K C 0.073 176.528 176.600 -0.241 0.000 1.000 7 K CA -0.533 55.630 56.287 -0.206 0.000 0.929 7 K CB 0.609 33.071 32.500 -0.064 0.000 1.021 7 K HN 0.103 nan 8.250 nan 0.000 0.463 8 H N 2.262 121.319 119.070 -0.023 0.000 2.502 8 H HA 0.219 4.774 4.556 -0.002 0.000 0.327 8 H C -0.163 175.172 175.328 0.012 0.000 1.099 8 H CA -0.267 55.775 56.048 -0.010 0.000 1.323 8 H CB 0.959 30.712 29.762 -0.014 0.000 1.450 8 H HN 0.227 nan 8.280 nan 0.000 0.502 9 I N 5.416 126.072 120.570 0.143 0.000 2.442 9 I HA 0.103 4.271 4.170 -0.002 0.000 0.279 9 I C 0.969 177.154 176.117 0.114 0.000 1.081 9 I CA 0.151 61.519 61.300 0.114 0.000 1.197 9 I CB 0.050 38.118 38.000 0.114 0.000 1.394 9 I HN 0.581 nan 8.210 nan 0.000 0.488 10 I N 2.001 122.629 120.570 0.096 0.000 3.718 10 I HA 0.093 4.262 4.170 -0.002 0.000 0.297 10 I C 0.885 177.049 176.117 0.078 0.000 1.220 10 I CA 0.534 61.879 61.300 0.075 0.000 1.381 10 I CB 0.636 38.661 38.000 0.042 0.000 1.238 10 I HN 0.460 nan 8.210 nan 0.000 0.448 11 S N -0.368 115.377 115.700 0.075 0.000 2.540 11 S HA 0.353 4.821 4.470 -0.002 0.000 0.275 11 S C 0.220 174.868 174.600 0.080 0.000 1.123 11 S CA -0.549 57.697 58.200 0.076 0.000 0.907 11 S CB 1.646 64.879 63.200 0.056 0.000 1.081 11 S HN 0.112 nan 8.310 nan 0.000 0.476 12 I N 4.301 124.924 120.570 0.088 0.000 2.830 12 I HA 0.040 4.209 4.170 -0.002 0.000 0.263 12 I C 1.917 178.075 176.117 0.069 0.000 1.230 12 I CA 1.118 62.469 61.300 0.086 0.000 1.480 12 I CB -0.575 37.482 38.000 0.095 0.000 1.095 12 I HN 0.804 nan 8.210 nan 0.000 0.455 13 N N 0.122 118.859 118.700 0.062 0.000 2.270 13 N HA -0.145 4.594 4.740 -0.002 0.000 0.181 13 N C 0.627 176.158 175.510 0.035 0.000 1.016 13 N CA 0.923 54.001 53.050 0.046 0.000 0.870 13 N CB 0.144 38.657 38.487 0.043 0.000 0.979 13 N HN 0.305 nan 8.380 nan 0.000 0.431 14 D N 0.363 120.787 120.400 0.040 0.000 2.340 14 D HA 0.111 4.750 4.640 -0.002 0.000 0.220 14 D C -0.157 176.167 176.300 0.039 0.000 1.039 14 D CA 0.379 54.400 54.000 0.035 0.000 0.866 14 D CB 0.425 41.249 40.800 0.040 0.000 0.913 14 D HN 0.269 nan 8.370 nan 0.000 0.523 15 L N 1.021 122.271 121.223 0.044 0.000 2.333 15 L HA 0.278 4.616 4.340 -0.002 0.000 0.280 15 L C 0.721 177.610 176.870 0.032 0.000 1.004 15 L CA -0.762 54.106 54.840 0.046 0.000 0.820 15 L CB 1.882 43.980 42.059 0.065 0.000 1.247 15 L HN -0.164 nan 8.230 nan 0.000 0.416 16 S N 2.340 118.050 115.700 0.017 0.000 2.617 16 S HA 0.211 4.679 4.470 -0.002 0.000 0.259 16 S C 1.128 175.713 174.600 -0.026 0.000 1.301 16 S CA -0.458 57.734 58.200 -0.014 0.000 0.984 16 S CB 1.277 64.469 63.200 -0.014 0.000 0.954 16 S HN 0.762 nan 8.310 nan 0.000 0.572 17 R N 0.473 120.909 120.500 -0.108 0.000 2.096 17 R HA -0.180 4.159 4.340 -0.002 0.000 0.240 17 R C 1.205 177.495 176.300 -0.017 0.000 1.139 17 R CA 2.339 58.315 56.100 -0.207 0.000 0.952 17 R CB -0.691 29.397 30.300 -0.354 0.000 0.854 17 R HN 0.766 nan 8.270 nan 0.000 0.436 18 D N 0.301 120.700 120.400 -0.002 0.000 2.117 18 D HA -0.132 4.506 4.640 -0.002 0.000 0.198 18 D C 1.498 177.837 176.300 0.065 0.000 0.982 18 D CA 1.051 55.077 54.000 0.044 0.000 0.828 18 D CB -0.382 40.434 40.800 0.025 0.000 0.967 18 D HN 0.312 nan 8.370 nan 0.000 0.464 19 D N 0.734 121.167 120.400 0.055 0.000 2.117 19 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 19 D C 2.433 178.789 176.300 0.093 0.000 0.987 19 D CA 0.460 54.499 54.000 0.066 0.000 0.829 19 D CB -0.153 40.681 40.800 0.056 0.000 0.961 19 D HN 0.245 nan 8.370 nan 0.000 0.460 20 L N 0.993 122.290 121.223 0.123 0.000 2.042 20 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 20 L C 2.201 179.183 176.870 0.187 0.000 1.076 20 L CA 0.921 55.867 54.840 0.176 0.000 0.749 20 L CB -0.501 41.725 42.059 0.279 0.000 0.893 20 L HN 0.036 nan 8.230 nan 0.000 0.432 21 N N 0.137 118.962 118.700 0.207 0.000 2.244 21 N HA -0.159 4.580 4.740 -0.002 0.000 0.183 21 N C 1.873 177.451 175.510 0.113 0.000 1.016 21 N CA 1.024 54.181 53.050 0.178 0.000 0.866 21 N CB -0.031 38.569 38.487 0.187 0.000 0.980 21 N HN 0.189 nan 8.380 nan 0.000 0.430 22 L N 1.440 122.718 121.223 0.093 0.000 2.056 22 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 22 L C 2.094 178.996 176.870 0.054 0.000 1.078 22 L CA 1.305 56.184 54.840 0.065 0.000 0.749 22 L CB -0.658 41.437 42.059 0.059 0.000 0.901 22 L HN -0.149 nan 8.230 nan 0.000 0.433 23 V N -0.520 119.431 119.914 0.062 0.000 2.295 23 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 23 V C 2.560 178.658 176.094 0.007 0.000 1.049 23 V CA 1.670 63.993 62.300 0.039 0.000 1.024 23 V CB -0.608 31.247 31.823 0.055 0.000 0.648 23 V HN 0.369 nan 8.190 nan 0.000 0.447 24 L N 0.239 121.493 121.223 0.053 0.000 2.141 24 L HA -0.063 4.276 4.340 -0.002 0.000 0.209 24 L C 2.532 179.430 176.870 0.047 0.000 1.094 24 L CA 2.039 56.923 54.840 0.074 0.000 0.763 24 L CB -1.177 40.984 42.059 0.171 0.000 0.908 24 L HN 0.285 nan 8.230 nan 0.000 0.437 25 A N -1.151 121.698 122.820 0.049 0.000 1.855 25 A HA -0.200 4.118 4.320 -0.002 0.000 0.215 25 A C 2.353 179.931 177.584 -0.010 0.000 1.191 25 A CA 2.289 54.348 52.037 0.036 0.000 0.613 25 A CB -1.078 17.946 19.000 0.041 0.000 0.829 25 A HN 0.416 nan 8.150 nan 0.000 0.442 26 T N 0.715 115.257 114.554 -0.020 0.000 2.684 26 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 26 T C 2.189 176.836 174.700 -0.089 0.000 1.036 26 T CA 1.847 63.926 62.100 -0.034 0.000 1.148 26 T CB -0.612 68.247 68.868 -0.014 0.000 0.863 26 T HN 0.617 nan 8.240 nan 0.000 0.436 27 A N 1.488 124.198 122.820 -0.183 0.000 1.940 27 A HA 0.114 4.433 4.320 -0.002 0.000 0.219 27 A C 2.650 179.983 177.584 -0.418 0.000 1.176 27 A CA 1.873 53.700 52.037 -0.350 0.000 0.631 27 A CB -1.078 17.509 19.000 -0.689 0.000 0.814 27 A HN 0.542 nan 8.150 nan 0.000 0.446 28 A N -0.339 122.309 122.820 -0.287 0.000 1.930 28 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 28 A C 2.111 179.652 177.584 -0.072 0.000 1.175 28 A CA 1.675 53.678 52.037 -0.056 0.000 0.627 28 A CB -0.337 18.738 19.000 0.125 0.000 0.815 28 A HN 0.553 nan 8.150 nan 0.000 0.443 29 K N -0.427 119.935 120.400 -0.063 0.000 2.062 29 K HA 0.049 4.368 4.320 -0.002 0.000 0.205 29 K C 1.798 178.366 176.600 -0.053 0.000 1.051 29 K CA 1.169 57.430 56.287 -0.045 0.000 0.941 29 K CB -0.330 32.156 32.500 -0.023 0.000 0.719 29 K HN 0.437 nan 8.250 nan 0.000 0.440 30 L N 1.193 122.388 121.223 -0.048 0.000 2.141 30 L HA -0.152 4.186 4.340 -0.002 0.000 0.209 30 L C 2.580 179.421 176.870 -0.049 0.000 1.094 30 L CA 1.079 55.921 54.840 0.004 0.000 0.763 30 L CB -0.278 41.821 42.059 0.067 0.000 0.908 30 L HN 0.167 nan 8.230 nan 0.000 0.437 31 K N 0.380 120.608 120.400 -0.286 0.000 2.026 31 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 31 K C 2.165 178.557 176.600 -0.346 0.000 1.048 31 K CA 1.354 57.175 56.287 -0.777 0.000 0.929 31 K CB -0.066 31.862 32.500 -0.954 0.000 0.713 31 K HN 0.256 nan 8.250 nan 0.000 0.439 32 A N 1.151 123.859 122.820 -0.187 0.000 1.855 32 A HA -0.076 4.243 4.320 -0.002 0.000 0.215 32 A C 0.476 178.027 177.584 -0.055 0.000 1.191 32 A CA 1.308 53.287 52.037 -0.097 0.000 0.613 32 A CB -0.123 18.843 19.000 -0.057 0.000 0.829 32 A HN 0.369 nan 8.150 nan 0.000 0.442 33 N N 0.440 119.119 118.700 -0.036 0.000 2.664 33 N HA 0.292 5.031 4.740 -0.002 0.000 0.257 33 N C -3.205 172.308 175.510 0.005 0.000 1.108 33 N CA -1.092 51.952 53.050 -0.010 0.000 0.822 33 N CB 1.426 39.909 38.487 -0.007 0.000 1.199 33 N HN 0.247 nan 8.380 nan 0.000 0.529 34 P HA 0.067 nan 4.420 nan 0.000 0.268 34 P C -0.699 176.623 177.300 0.037 0.000 1.205 34 P CA 0.018 63.146 63.100 0.048 0.000 0.771 34 P CB 1.116 32.857 31.700 0.068 0.000 0.858 35 Q N 3.149 122.973 119.800 0.039 0.000 2.798 35 Q HA 0.226 4.565 4.340 -0.002 0.000 0.250 35 Q C -1.654 174.363 176.000 0.027 0.000 1.006 35 Q CA -1.445 54.374 55.803 0.027 0.000 0.759 35 Q CB 1.345 30.095 28.738 0.020 0.000 1.201 35 Q HN 0.378 nan 8.270 nan 0.000 0.486 36 P HA -0.080 nan 4.420 nan 0.000 0.247 36 P C -0.305 177.003 177.300 0.013 0.000 1.225 36 P CA 0.789 63.905 63.100 0.027 0.000 0.768 36 P CB 0.450 32.168 31.700 0.029 0.000 1.020 37 E N -1.091 119.109 120.200 0.001 0.000 2.876 37 E HA 0.095 4.443 4.350 -0.002 0.000 0.208 37 E C 1.087 177.669 176.600 -0.030 0.000 0.981 37 E CA -0.279 56.107 56.400 -0.023 0.000 1.174 37 E CB 0.109 29.792 29.700 -0.028 0.000 1.047 37 E HN 0.019 nan 8.360 nan 0.000 0.477 38 L N 0.392 121.610 121.223 -0.008 0.000 2.083 38 L HA -0.084 4.254 4.340 -0.002 0.000 0.209 38 L C 1.281 178.147 176.870 -0.007 0.000 1.083 38 L CA 1.850 56.689 54.840 -0.002 0.000 0.752 38 L CB 0.120 42.188 42.059 0.015 0.000 0.899 38 L HN 0.172 nan 8.230 nan 0.000 0.433 39 L N -0.142 121.075 121.223 -0.010 0.000 3.062 39 L HA 0.189 4.528 4.340 -0.002 0.000 0.255 39 L C 0.329 177.171 176.870 -0.048 0.000 1.274 39 L CA -0.378 54.458 54.840 -0.007 0.000 1.047 39 L CB -0.124 41.944 42.059 0.016 0.000 1.402 39 L HN 0.076 nan 8.230 nan 0.000 0.550 40 K N 0.565 120.892 120.400 -0.122 0.000 2.484 40 K HA -0.044 4.275 4.320 -0.002 0.000 0.280 40 K C 0.359 176.721 176.600 -0.396 0.000 1.013 40 K CA 0.677 56.792 56.287 -0.287 0.000 1.029 40 K CB 0.023 32.292 32.500 -0.386 0.000 0.902 40 K HN 0.337 nan 8.250 nan 0.000 0.481 41 H N 0.144 119.236 119.070 0.037 0.000 3.642 41 H HA -0.153 4.401 4.556 -0.002 0.000 0.185 41 H C -0.509 174.841 175.328 0.035 0.000 0.992 41 H CA 0.766 56.834 56.048 0.034 0.000 1.216 41 H CB -0.607 29.173 29.762 0.031 0.000 1.055 41 H HN 0.469 nan 8.280 nan 0.000 0.351 42 K N 1.564 122.015 120.400 0.084 0.000 2.144 42 K HA 0.527 4.846 4.320 -0.002 0.000 0.270 42 K C 0.104 176.741 176.600 0.061 0.000 1.005 42 K CA -0.481 55.850 56.287 0.072 0.000 0.932 42 K CB 2.105 34.635 32.500 0.049 0.000 1.021 42 K HN -0.027 nan 8.250 nan 0.000 0.462 43 V N 4.463 124.412 119.914 0.057 0.000 2.448 43 V HA 0.403 4.522 4.120 -0.002 0.000 0.295 43 V C 0.080 176.194 176.094 0.034 0.000 1.025 43 V CA -0.827 61.501 62.300 0.047 0.000 0.859 43 V CB 1.289 33.146 31.823 0.056 0.000 0.988 43 V HN 0.554 nan 8.190 nan 0.000 0.431 44 I N 3.496 124.072 120.570 0.010 0.000 2.525 44 I HA 0.726 4.894 4.170 -0.002 0.000 0.301 44 I C 0.476 176.583 176.117 -0.017 0.000 0.992 44 I CA -0.368 60.928 61.300 -0.007 0.000 1.162 44 I CB 1.869 39.855 38.000 -0.025 0.000 1.332 44 I HN 0.664 nan 8.210 nan 0.000 0.458 45 A N 3.442 126.245 122.820 -0.027 0.000 2.274 45 A HA 0.554 4.873 4.320 -0.002 0.000 0.309 45 A C -0.089 177.413 177.584 -0.137 0.000 1.226 45 A CA -0.321 51.686 52.037 -0.050 0.000 0.853 45 A CB 0.841 19.829 19.000 -0.021 0.000 1.146 45 A HN 0.583 nan 8.150 nan 0.000 0.518 46 S N 2.150 117.751 115.700 -0.166 0.000 2.665 46 S HA 0.280 4.749 4.470 -0.002 0.000 0.230 46 S C -0.490 173.888 174.600 -0.371 0.000 1.326 46 S CA -0.477 57.627 58.200 -0.161 0.000 1.055 46 S CB -0.807 62.369 63.200 -0.039 0.000 1.178 46 S HN 0.700 nan 8.310 nan 0.000 0.489 47 C N 5.637 124.563 119.300 -0.623 0.000 2.210 47 C HA 0.369 4.828 4.460 -0.002 0.000 0.377 47 C C -0.001 174.326 174.990 -1.105 0.000 1.037 47 C CA -0.705 57.590 59.018 -1.205 0.000 1.405 47 C CB -2.378 24.869 27.740 -0.821 0.000 1.802 47 C HN 0.754 nan 8.230 nan 0.000 0.495 48 F N 2.720 122.156 119.950 -0.856 0.000 2.451 48 F HA 0.301 4.827 4.527 -0.002 0.000 0.356 48 F C 0.965 176.643 175.800 -0.202 0.000 1.178 48 F CA -0.873 56.908 58.000 -0.366 0.000 1.210 48 F CB -0.180 38.693 39.000 -0.213 0.000 1.504 48 F HN 0.514 nan 8.300 nan 0.000 0.598 49 F N 0.098 120.065 119.950 0.028 0.000 2.408 49 F HA -0.092 4.434 4.527 -0.002 0.000 0.300 49 F C 1.306 177.117 175.800 0.018 0.000 1.090 49 F CA 0.661 58.730 58.000 0.114 0.000 1.427 49 F CB -0.149 38.842 39.000 -0.015 0.000 1.070 49 F HN 0.280 nan 8.300 nan 0.000 0.549 50 E N 0.509 120.808 120.200 0.166 0.000 2.222 50 E HA 0.603 4.952 4.350 -0.002 0.000 0.267 50 E C -1.033 175.692 176.600 0.209 0.000 0.884 50 E CA -0.943 55.533 56.400 0.128 0.000 0.764 50 E CB 1.688 31.431 29.700 0.072 0.000 1.169 50 E HN -0.006 nan 8.360 nan 0.000 0.413 51 A N 2.841 125.758 122.820 0.161 0.000 2.363 51 A HA 0.516 4.834 4.320 -0.002 0.000 0.270 51 A C -0.601 177.066 177.584 0.138 0.000 1.121 51 A CA -0.314 51.814 52.037 0.152 0.000 0.800 51 A CB 0.858 19.907 19.000 0.082 0.000 1.052 51 A HN 0.449 nan 8.150 nan 0.000 0.493 52 S N 1.495 117.254 115.700 0.099 0.000 2.737 52 S HA 0.252 4.720 4.470 -0.002 0.000 0.269 52 S C 0.791 175.342 174.600 -0.083 0.000 1.150 52 S CA -0.411 57.821 58.200 0.053 0.000 1.077 52 S CB 1.490 64.778 63.200 0.147 0.000 1.075 52 S HN 0.765 nan 8.310 nan 0.000 0.476 53 T N 2.848 117.371 114.554 -0.052 0.000 2.701 53 T HA -0.067 4.282 4.350 -0.002 0.000 0.263 53 T C 2.060 176.716 174.700 -0.073 0.000 1.040 53 T CA 1.156 63.205 62.100 -0.085 0.000 1.147 53 T CB -0.080 68.762 68.868 -0.043 0.000 0.865 53 T HN 0.430 nan 8.240 nan 0.000 0.426 54 R N 0.298 120.789 120.500 -0.014 0.000 2.103 54 R HA -0.102 4.237 4.340 -0.002 0.000 0.242 54 R C 2.627 178.942 176.300 0.025 0.000 1.142 54 R CA 1.774 57.882 56.100 0.013 0.000 0.960 54 R CB -0.495 29.835 30.300 0.050 0.000 0.858 54 R HN 0.305 nan 8.270 nan 0.000 0.439 55 T N -0.221 114.370 114.554 0.061 0.000 2.896 55 T HA -0.056 4.292 4.350 -0.002 0.000 0.263 55 T C 1.706 176.466 174.700 0.100 0.000 1.050 55 T CA 0.762 62.968 62.100 0.176 0.000 1.140 55 T CB -0.037 69.041 68.868 0.350 0.000 0.877 55 T HN 0.253 nan 8.240 nan 0.000 0.457 56 R N 0.743 121.062 120.500 -0.301 0.000 2.062 56 R HA 0.060 4.399 4.340 -0.002 0.000 0.231 56 R C 2.293 178.488 176.300 -0.175 0.000 1.136 56 R CA 1.028 56.756 56.100 -0.620 0.000 0.948 56 R CB -0.347 29.336 30.300 -1.028 0.000 0.845 56 R HN 0.332 nan 8.270 nan 0.000 0.430 57 L N 0.243 121.396 121.223 -0.116 0.000 2.191 57 L HA -0.133 4.206 4.340 -0.002 0.000 0.212 57 L C 2.563 179.434 176.870 0.002 0.000 1.103 57 L CA 1.162 55.977 54.840 -0.042 0.000 0.769 57 L CB -0.561 41.474 42.059 -0.040 0.000 0.908 57 L HN 0.306 nan 8.230 nan 0.000 0.438 58 S N -0.170 115.536 115.700 0.010 0.000 2.368 58 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 58 S C 1.904 176.497 174.600 -0.012 0.000 1.029 58 S CA 0.962 59.142 58.200 -0.033 0.000 0.988 58 S CB -0.146 63.015 63.200 -0.065 0.000 0.838 58 S HN 0.268 nan 8.310 nan 0.000 0.462 59 F N 1.925 121.867 119.950 -0.014 0.000 2.098 59 F HA 0.089 4.614 4.527 -0.002 0.000 0.294 59 F C 2.551 178.328 175.800 -0.039 0.000 1.107 59 F CA 1.511 59.514 58.000 0.006 0.000 1.234 59 F CB -0.448 38.600 39.000 0.080 0.000 1.002 59 F HN 0.283 nan 8.300 nan 0.000 0.472 60 E N -0.948 119.346 120.200 0.158 0.000 2.150 60 E HA -0.153 4.195 4.350 -0.002 0.000 0.193 60 E C 2.063 178.664 176.600 0.001 0.000 0.985 60 E CA 1.629 58.031 56.400 0.004 0.000 0.814 60 E CB -0.320 29.375 29.700 -0.009 0.000 0.752 60 E HN 0.329 nan 8.360 nan 0.000 0.466 61 T N 0.641 115.231 114.554 0.059 0.000 2.746 61 T HA -0.117 4.231 4.350 -0.002 0.000 0.267 61 T C 2.136 176.850 174.700 0.024 0.000 1.039 61 T CA 1.225 63.365 62.100 0.067 0.000 1.142 61 T CB -0.158 68.717 68.868 0.013 0.000 0.866 61 T HN 0.050 nan 8.240 nan 0.000 0.444 62 S N 1.360 117.053 115.700 -0.011 0.000 2.374 62 S HA -0.108 4.361 4.470 -0.002 0.000 0.227 62 S C 2.095 176.702 174.600 0.011 0.000 1.037 62 S CA 1.346 59.534 58.200 -0.020 0.000 1.024 62 S CB -0.402 62.785 63.200 -0.021 0.000 0.861 62 S HN 0.430 nan 8.310 nan 0.000 0.456 63 M N 0.319 119.915 119.600 -0.006 0.000 2.086 63 M HA -0.108 4.371 4.480 -0.002 0.000 0.261 63 M C 2.108 178.366 176.300 -0.069 0.000 1.067 63 M CA 1.344 56.606 55.300 -0.063 0.000 1.116 63 M CB -0.511 31.992 32.600 -0.162 0.000 1.348 63 M HN 0.302 nan 8.290 nan 0.000 0.407 64 H N 0.028 119.115 119.070 0.028 0.000 2.428 64 H HA 0.048 4.603 4.556 -0.002 0.000 0.296 64 H C 1.899 177.233 175.328 0.010 0.000 1.062 64 H CA 1.064 57.120 56.048 0.015 0.000 1.350 64 H CB -0.184 29.583 29.762 0.009 0.000 1.403 64 H HN 0.334 nan 8.280 nan 0.000 0.533 65 R N 0.585 121.153 120.500 0.113 0.000 2.316 65 R HA 0.047 4.386 4.340 -0.002 0.000 0.202 65 R C 1.037 177.373 176.300 0.060 0.000 1.029 65 R CA 0.309 56.453 56.100 0.073 0.000 1.018 65 R CB 0.176 30.505 30.300 0.048 0.000 0.888 65 R HN 0.268 nan 8.270 nan 0.000 0.471 66 L N -0.424 120.830 121.223 0.053 0.000 2.910 66 L HA 0.279 4.618 4.340 -0.002 0.000 0.252 66 L C 0.878 177.766 176.870 0.031 0.000 1.195 66 L CA -0.020 54.844 54.840 0.039 0.000 1.003 66 L CB 0.727 42.807 42.059 0.034 0.000 1.328 66 L HN 0.269 nan 8.230 nan 0.000 0.540 67 G N 0.409 109.240 108.800 0.050 0.000 2.148 67 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.254 67 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.254 67 G C 0.384 175.312 174.900 0.046 0.000 0.981 67 G CA 0.180 45.307 45.100 0.045 0.000 0.670 67 G HN 0.510 nan 8.290 nan 0.000 0.528 68 A N -0.304 122.543 122.820 0.046 0.000 2.287 68 A HA 0.834 5.152 4.320 -0.002 0.000 0.273 68 A C 0.822 178.441 177.584 0.057 0.000 1.091 68 A CA 0.696 52.750 52.037 0.028 0.000 0.817 68 A CB 0.781 19.779 19.000 -0.002 0.000 1.069 68 A HN 0.915 nan 8.150 nan 0.000 0.492 69 S N -1.047 114.686 115.700 0.055 0.000 2.632 69 S HA 0.564 5.032 4.470 -0.002 0.000 0.271 69 S C -0.458 174.151 174.600 0.014 0.000 1.260 69 S CA -0.394 57.852 58.200 0.077 0.000 1.010 69 S CB 1.111 64.358 63.200 0.079 0.000 0.965 69 S HN 0.617 nan 8.310 nan 0.000 0.534 70 V N 2.667 122.602 119.914 0.034 0.000 2.686 70 V HA 0.596 4.714 4.120 -0.002 0.000 0.306 70 V C -0.571 175.538 176.094 0.024 0.000 1.065 70 V CA -0.744 61.545 62.300 -0.017 0.000 0.894 70 V CB 1.658 33.427 31.823 -0.090 0.000 1.004 70 V HN 0.742 nan 8.190 nan 0.000 0.424 71 V N 1.317 121.241 119.914 0.017 0.000 2.914 71 V HA 1.156 5.275 4.120 -0.002 0.000 0.314 71 V C 0.159 176.265 176.094 0.021 0.000 1.084 71 V CA 0.122 62.445 62.300 0.039 0.000 0.963 71 V CB 1.355 33.214 31.823 0.059 0.000 1.025 71 V HN 1.357 nan 8.190 nan 0.000 0.432 72 G N 1.735 110.559 108.800 0.041 0.000 2.336 72 G HA2 0.707 4.666 3.960 -0.002 0.000 0.286 72 G HA3 0.707 4.666 3.960 -0.002 0.000 0.286 72 G C -1.501 173.426 174.900 0.045 0.000 1.269 72 G CA 0.088 45.147 45.100 -0.068 0.000 0.873 72 G HN 2.071 nan 8.290 nan 0.000 0.494 73 F N -2.177 117.760 119.950 -0.021 0.000 2.858 73 F HA 0.900 5.426 4.527 -0.002 0.000 0.319 73 F C -0.524 175.277 175.800 0.002 0.000 1.166 73 F CA -0.666 57.318 58.000 -0.027 0.000 0.899 73 F CB 1.208 40.173 39.000 -0.059 0.000 1.332 73 F HN 0.967 nan 8.300 nan 0.000 0.461 74 S N -0.426 115.415 115.700 0.236 0.000 2.697 74 S HA 0.686 5.154 4.470 -0.002 0.000 0.289 74 S C -2.441 172.301 174.600 0.237 0.000 1.149 74 S CA -0.379 57.942 58.200 0.202 0.000 0.850 74 S CB 1.932 65.189 63.200 0.095 0.000 1.151 74 S HN 0.938 nan 8.310 nan 0.000 0.491 75 D N 0.757 121.267 120.400 0.184 0.000 2.613 75 D HA 0.536 5.175 4.640 -0.002 0.000 0.230 75 D C -1.759 174.597 176.300 0.094 0.000 1.365 75 D CA 0.019 54.104 54.000 0.141 0.000 0.976 75 D CB 1.749 42.656 40.800 0.178 0.000 1.415 75 D HN 0.298 nan 8.370 nan 0.000 0.589 76 S N 1.171 116.910 115.700 0.065 0.000 2.614 76 S HA 0.657 5.126 4.470 -0.002 0.000 0.288 76 S C -0.216 174.403 174.600 0.031 0.000 1.137 76 S CA -0.072 58.154 58.200 0.044 0.000 0.992 76 S CB 1.708 64.931 63.200 0.038 0.000 1.026 76 S HN 0.869 nan 8.310 nan 0.000 0.486 77 A N 3.162 125.995 122.820 0.022 0.000 2.511 77 A HA -0.198 4.120 4.320 -0.002 0.000 0.297 77 A C 0.446 178.036 177.584 0.010 0.000 1.476 77 A CA 1.373 53.417 52.037 0.013 0.000 0.757 77 A CB -1.811 17.195 19.000 0.010 0.000 1.072 77 A HN 0.769 nan 8.150 nan 0.000 0.413 78 N N -1.783 116.923 118.700 0.010 0.000 3.449 78 N HA 0.318 5.057 4.740 -0.002 0.000 0.312 78 N C -0.526 174.973 175.510 -0.019 0.000 1.582 78 N CA -0.235 52.816 53.050 0.002 0.000 0.850 78 N CB 0.942 39.438 38.487 0.016 0.000 1.822 78 N HN 0.277 nan 8.380 nan 0.000 0.577 79 T N 1.534 116.066 114.554 -0.036 0.000 2.190 79 T HA -0.137 4.212 4.350 -0.002 0.000 0.175 79 T C 1.238 175.845 174.700 -0.154 0.000 1.091 79 T CA 0.784 62.831 62.100 -0.088 0.000 1.860 79 T CB -0.580 68.239 68.868 -0.082 0.000 0.973 79 T HN 0.555 nan 8.240 nan 0.000 0.415 80 S N 1.757 117.390 115.700 -0.112 0.000 2.729 80 S HA -0.244 4.224 4.470 -0.002 0.000 0.344 80 S C 1.039 175.581 174.600 -0.096 0.000 1.377 80 S CA 1.363 59.505 58.200 -0.097 0.000 1.091 80 S CB -0.632 62.517 63.200 -0.084 0.000 1.097 80 S HN 0.685 nan 8.310 nan 0.000 0.450 81 L N 0.821 121.951 121.223 -0.155 0.000 2.305 81 L HA 0.490 4.829 4.340 -0.002 0.000 0.281 81 L C 1.542 178.452 176.870 0.067 0.000 1.085 81 L CA 0.438 55.251 54.840 -0.046 0.000 0.813 81 L CB 0.803 42.840 42.059 -0.037 0.000 1.157 81 L HN 0.538 nan 8.230 nan 0.000 0.436 82 G N 2.966 111.780 108.800 0.024 0.000 3.597 82 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.202 82 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.202 82 G C 0.798 175.685 174.900 -0.021 0.000 1.702 82 G CA 0.632 45.728 45.100 -0.007 0.000 1.354 82 G HN 0.798 nan 8.290 nan 0.000 0.609 83 K N -0.387 120.003 120.400 -0.016 0.000 10.999 83 K HA -0.434 3.884 4.320 -0.002 0.000 0.527 83 K C 0.554 177.141 176.600 -0.023 0.000 0.419 83 K CA 2.890 59.164 56.287 -0.021 0.000 1.889 83 K CB -1.227 31.258 32.500 -0.025 0.000 0.812 83 K HN 1.774 nan 8.250 nan 0.000 1.235 84 K N -0.378 120.005 120.400 -0.028 0.000 2.925 84 K HA 0.250 4.568 4.320 -0.002 0.000 0.349 84 K C 0.064 176.645 176.600 -0.032 0.000 1.309 84 K CA 0.579 56.848 56.287 -0.031 0.000 1.066 84 K CB 0.278 32.763 32.500 -0.025 0.000 1.327 84 K HN 1.071 nan 8.250 nan 0.000 0.436 85 G N 2.486 111.263 108.800 -0.038 0.000 2.475 85 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.209 85 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.209 85 G C -0.531 174.340 174.900 -0.049 0.000 1.127 85 G CA 0.030 45.107 45.100 -0.039 0.000 0.681 85 G HN 0.486 nan 8.290 nan 0.000 0.517 86 E N 3.608 123.779 120.200 -0.047 0.000 2.081 86 E HA 0.405 4.754 4.350 -0.002 0.000 0.270 86 E C 1.043 177.595 176.600 -0.080 0.000 1.180 86 E CA 0.609 56.975 56.400 -0.056 0.000 0.926 86 E CB 0.068 29.744 29.700 -0.041 0.000 1.035 86 E HN 0.665 nan 8.360 nan 0.000 0.418 87 T N 0.909 115.398 114.554 -0.109 0.000 2.903 87 T HA -0.039 4.310 4.350 -0.002 0.000 0.314 87 T C 1.450 176.036 174.700 -0.190 0.000 1.078 87 T CA -0.681 61.325 62.100 -0.157 0.000 1.114 87 T CB 0.822 69.568 68.868 -0.204 0.000 0.987 87 T HN 0.335 nan 8.240 nan 0.000 0.548 88 L N 2.171 123.254 121.223 -0.233 0.000 2.046 88 L HA 0.072 4.410 4.340 -0.002 0.000 0.208 88 L C 2.723 179.408 176.870 -0.310 0.000 1.077 88 L CA 2.253 56.932 54.840 -0.267 0.000 0.747 88 L CB -1.601 40.258 42.059 -0.334 0.000 0.896 88 L HN 0.934 nan 8.230 nan 0.000 0.432 89 A N -0.918 121.595 122.820 -0.512 0.000 1.986 89 A HA -0.262 4.057 4.320 -0.002 0.000 0.220 89 A C 1.950 179.195 177.584 -0.566 0.000 1.171 89 A CA 2.197 53.653 52.037 -0.968 0.000 0.640 89 A CB -0.763 17.251 19.000 -1.644 0.000 0.811 89 A HN 0.565 nan 8.150 nan 0.000 0.451 90 D N -1.639 118.561 120.400 -0.334 0.000 2.271 90 D HA 0.011 4.649 4.640 -0.002 0.000 0.206 90 D C 1.974 178.207 176.300 -0.112 0.000 0.967 90 D CA 1.331 55.221 54.000 -0.183 0.000 0.867 90 D CB -0.285 40.433 40.800 -0.137 0.000 0.960 90 D HN 0.387 nan 8.370 nan 0.000 0.509 91 T N 1.347 115.847 114.554 -0.090 0.000 2.701 91 T HA -0.071 4.278 4.350 -0.002 0.000 0.263 91 T C 1.964 176.660 174.700 -0.006 0.000 1.040 91 T CA 0.498 62.594 62.100 -0.007 0.000 1.147 91 T CB 0.107 69.026 68.868 0.084 0.000 0.865 91 T HN 0.053 nan 8.240 nan 0.000 0.426 92 I N 1.790 122.356 120.570 -0.007 0.000 2.163 92 I HA -0.103 4.065 4.170 -0.002 0.000 0.240 92 I C 2.677 178.796 176.117 0.003 0.000 1.081 92 I CA 1.211 62.526 61.300 0.026 0.000 1.353 92 I CB -1.646 36.393 38.000 0.064 0.000 1.054 92 I HN 0.180 nan 8.210 nan 0.000 0.407 93 S N 0.799 116.508 115.700 0.014 0.000 2.400 93 S HA -0.165 4.304 4.470 -0.002 0.000 0.234 93 S C 2.208 176.770 174.600 -0.064 0.000 1.049 93 S CA 1.446 59.660 58.200 0.023 0.000 1.039 93 S CB -0.497 62.726 63.200 0.039 0.000 0.856 93 S HN 0.274 nan 8.310 nan 0.000 0.465 94 V N 1.456 121.294 119.914 -0.127 0.000 2.302 94 V HA -0.030 4.089 4.120 -0.002 0.000 0.243 94 V C 2.026 177.808 176.094 -0.520 0.000 1.036 94 V CA 1.319 63.467 62.300 -0.255 0.000 1.020 94 V CB -0.477 31.219 31.823 -0.212 0.000 0.657 94 V HN 0.434 nan 8.190 nan 0.000 0.453 95 I N 0.743 121.057 120.570 -0.427 0.000 2.454 95 I HA -0.185 3.984 4.170 -0.002 0.000 0.254 95 I C 2.220 178.192 176.117 -0.241 0.000 1.156 95 I CA 1.296 62.321 61.300 -0.459 0.000 1.433 95 I CB -0.264 37.675 38.000 -0.101 0.000 1.082 95 I HN 0.316 nan 8.210 nan 0.000 0.432 96 S N -0.240 115.386 115.700 -0.124 0.000 2.547 96 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 96 S C 1.839 176.430 174.600 -0.014 0.000 0.980 96 S CA 1.444 59.626 58.200 -0.029 0.000 0.941 96 S CB -0.614 62.591 63.200 0.008 0.000 0.763 96 S HN 0.629 nan 8.310 nan 0.000 0.532 97 T N -1.905 112.613 114.554 -0.060 0.000 3.081 97 T HA 0.159 4.507 4.350 -0.002 0.000 0.250 97 T C 1.121 175.952 174.700 0.219 0.000 1.100 97 T CA 0.053 62.187 62.100 0.055 0.000 1.038 97 T CB -0.280 68.621 68.868 0.056 0.000 0.962 97 T HN 0.391 nan 8.240 nan 0.000 0.516 98 Y N 1.892 122.215 120.300 0.038 0.000 2.500 98 Y HA 0.471 5.019 4.550 -0.002 0.000 0.284 98 Y C 1.323 177.243 175.900 0.033 0.000 1.118 98 Y CA -1.262 56.859 58.100 0.036 0.000 1.241 98 Y CB -0.411 38.073 38.460 0.040 0.000 1.171 98 Y HN 0.265 nan 8.280 nan 0.000 0.540 99 V N -2.380 117.658 119.914 0.206 0.000 3.166 99 V HA 0.502 4.620 4.120 -0.002 0.000 0.317 99 V C 0.268 176.410 176.094 0.080 0.000 1.136 99 V CA -0.769 61.607 62.300 0.127 0.000 1.035 99 V CB 2.070 33.958 31.823 0.107 0.000 1.110 99 V HN -0.042 nan 8.190 nan 0.000 0.450 100 D N 0.683 121.118 120.400 0.059 0.000 2.366 100 D HA 0.492 5.131 4.640 -0.002 0.000 0.205 100 D C 0.557 176.869 176.300 0.020 0.000 1.022 100 D CA 1.432 55.456 54.000 0.040 0.000 0.868 100 D CB 1.254 42.080 40.800 0.043 0.000 0.953 100 D HN 0.964 nan 8.370 nan 0.000 0.514 101 A N 0.218 123.049 122.820 0.018 0.000 2.604 101 A HA 0.647 4.965 4.320 -0.002 0.000 0.295 101 A C -1.603 175.977 177.584 -0.005 0.000 1.067 101 A CA -0.588 51.450 52.037 0.003 0.000 0.683 101 A CB 1.255 20.254 19.000 -0.001 0.000 1.281 101 A HN 0.008 nan 8.150 nan 0.000 0.407 102 I N 1.607 122.169 120.570 -0.014 0.000 2.439 102 I HA 0.389 4.557 4.170 -0.002 0.000 0.285 102 I C -0.886 175.172 176.117 -0.098 0.000 1.021 102 I CA -0.848 60.425 61.300 -0.045 0.000 1.091 102 I CB 1.930 39.927 38.000 -0.005 0.000 1.242 102 I HN 0.354 nan 8.210 nan 0.000 0.439 103 V N 7.666 127.459 119.914 -0.201 0.000 2.394 103 V HA 0.518 4.636 4.120 -0.002 0.000 0.282 103 V C 0.095 175.941 176.094 -0.413 0.000 1.031 103 V CA -0.380 61.706 62.300 -0.356 0.000 0.881 103 V CB 1.441 32.877 31.823 -0.646 0.000 0.982 103 V HN 0.738 nan 8.190 nan 0.000 0.451 104 M N 4.419 123.796 119.600 -0.372 0.000 2.550 104 M HA 0.757 5.236 4.480 -0.002 0.000 0.292 104 M C -0.972 175.066 176.300 -0.437 0.000 1.221 104 M CA -0.841 54.210 55.300 -0.415 0.000 0.873 104 M CB 2.712 35.259 32.600 -0.087 0.000 1.727 104 M HN 0.473 nan 8.290 nan 0.000 0.459 105 R N 1.398 121.571 120.500 -0.544 0.000 2.575 105 R HA 0.589 4.927 4.340 -0.002 0.000 0.293 105 R C -2.146 174.163 176.300 0.016 0.000 0.983 105 R CA -0.440 55.476 56.100 -0.306 0.000 0.887 105 R CB 1.754 31.790 30.300 -0.439 0.000 1.184 105 R HN 1.039 nan 8.270 nan 0.000 0.445 106 H N 4.237 123.302 119.070 -0.008 0.000 2.894 106 H HA 0.339 4.894 4.556 -0.002 0.000 0.367 106 H C -1.910 173.420 175.328 0.004 0.000 1.144 106 H CA -1.814 54.263 56.048 0.049 0.000 1.180 106 H CB 2.633 32.382 29.762 -0.020 0.000 1.758 106 H HN 0.377 nan 8.280 nan 0.000 0.541 107 P HA -0.094 nan 4.420 nan 0.000 0.230 107 P C -0.417 176.944 177.300 0.102 0.000 1.158 107 P CA 0.848 63.953 63.100 0.007 0.000 0.769 107 P CB 0.669 32.331 31.700 -0.063 0.000 0.807 108 Q N 0.061 120.035 119.800 0.290 0.000 2.306 108 Q HA 0.311 4.650 4.340 -0.002 0.000 0.265 108 Q C -0.480 175.566 176.000 0.077 0.000 1.022 108 Q CA -0.805 55.086 55.803 0.145 0.000 0.853 108 Q CB 1.563 30.381 28.738 0.133 0.000 1.327 108 Q HN -0.026 nan 8.270 nan 0.000 0.449 109 E N -0.174 120.043 120.200 0.028 0.000 2.366 109 E HA 0.315 4.663 4.350 -0.002 0.000 0.266 109 E C 0.664 177.247 176.600 -0.029 0.000 1.051 109 E CA 0.950 57.355 56.400 0.009 0.000 0.884 109 E CB 0.646 30.355 29.700 0.014 0.000 1.006 109 E HN 0.822 nan 8.360 nan 0.000 0.417 110 G N 1.631 110.410 108.800 -0.034 0.000 2.184 110 G HA2 -0.375 3.583 3.960 -0.002 0.000 0.264 110 G HA3 -0.375 3.583 3.960 -0.002 0.000 0.264 110 G C 1.099 175.936 174.900 -0.106 0.000 0.975 110 G CA 0.687 45.753 45.100 -0.056 0.000 0.642 110 G HN 0.653 nan 8.290 nan 0.000 0.536 111 A N 0.127 122.843 122.820 -0.172 0.000 1.933 111 A HA 0.377 4.696 4.320 -0.002 0.000 0.218 111 A C 2.810 180.268 177.584 -0.210 0.000 1.175 111 A CA 2.549 54.388 52.037 -0.330 0.000 0.628 111 A CB -0.753 17.829 19.000 -0.695 0.000 0.814 111 A HN 1.778 nan 8.150 nan 0.000 0.444 112 A N -0.373 122.375 122.820 -0.120 0.000 1.930 112 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 112 A C 2.203 179.741 177.584 -0.078 0.000 1.175 112 A CA 1.709 53.702 52.037 -0.072 0.000 0.627 112 A CB -0.401 18.580 19.000 -0.032 0.000 0.815 112 A HN 0.541 nan 8.150 nan 0.000 0.443 113 R N -0.652 119.803 120.500 -0.075 0.000 2.073 113 R HA -0.029 4.310 4.340 -0.002 0.000 0.229 113 R C 2.032 178.285 176.300 -0.079 0.000 1.120 113 R CA 1.375 57.425 56.100 -0.084 0.000 0.967 113 R CB -0.472 29.790 30.300 -0.062 0.000 0.862 113 R HN 0.450 nan 8.270 nan 0.000 0.436 114 L N 0.513 121.705 121.223 -0.052 0.000 2.013 114 L HA -0.171 4.167 4.340 -0.002 0.000 0.212 114 L C 2.290 179.228 176.870 0.114 0.000 1.073 114 L CA 2.188 57.045 54.840 0.029 0.000 0.753 114 L CB -0.563 41.489 42.059 -0.011 0.000 0.890 114 L HN 0.303 nan 8.230 nan 0.000 0.432 115 A N -1.385 121.453 122.820 0.030 0.000 1.873 115 A HA -0.295 4.024 4.320 -0.002 0.000 0.218 115 A C 2.305 179.894 177.584 0.009 0.000 1.193 115 A CA 2.564 54.639 52.037 0.063 0.000 0.629 115 A CB -1.456 17.542 19.000 -0.004 0.000 0.826 115 A HN 0.514 nan 8.150 nan 0.000 0.447 116 T N 0.156 114.615 114.554 -0.159 0.000 2.792 116 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 116 T C 1.356 175.880 174.700 -0.293 0.000 1.059 116 T CA 1.909 63.766 62.100 -0.405 0.000 1.136 116 T CB -0.384 68.162 68.868 -0.537 0.000 0.846 116 T HN 0.738 nan 8.240 nan 0.000 0.489 117 E N -1.067 118.976 120.200 -0.261 0.000 2.479 117 E HA 0.114 4.462 4.350 -0.002 0.000 0.193 117 E C 0.713 176.850 176.600 -0.772 0.000 1.049 117 E CA 0.286 56.396 56.400 -0.483 0.000 0.870 117 E CB 0.228 29.573 29.700 -0.591 0.000 0.944 117 E HN 0.535 nan 8.360 nan 0.000 0.492 118 F N -0.502 119.407 119.950 -0.070 0.000 2.789 118 F HA 0.056 4.582 4.527 -0.002 0.000 0.320 118 F C 2.074 177.854 175.800 -0.033 0.000 1.079 118 F CA 0.056 58.027 58.000 -0.049 0.000 1.205 118 F CB 0.529 39.495 39.000 -0.056 0.000 1.046 118 F HN -0.083 nan 8.300 nan 0.000 0.586 119 S N -0.493 115.254 115.700 0.078 0.000 2.607 119 S HA 0.368 4.836 4.470 -0.002 0.000 0.224 119 S C 1.701 176.337 174.600 0.061 0.000 0.969 119 S CA 0.462 58.708 58.200 0.078 0.000 0.927 119 S CB -0.861 62.399 63.200 0.101 0.000 0.772 119 S HN 0.592 nan 8.310 nan 0.000 0.533 120 G N 3.413 112.233 108.800 0.033 0.000 2.601 120 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.306 120 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.306 120 G C 0.267 175.188 174.900 0.034 0.000 1.172 120 G CA 0.359 45.472 45.100 0.022 0.000 0.966 120 G HN 0.836 nan 8.290 nan 0.000 0.542 121 N N 0.410 119.123 118.700 0.021 0.000 2.275 121 N HA 0.394 5.133 4.740 -0.002 0.000 0.236 121 N C -0.044 175.451 175.510 -0.025 0.000 1.154 121 N CA 0.390 53.437 53.050 -0.005 0.000 0.866 121 N CB 0.841 39.317 38.487 -0.019 0.000 1.093 121 N HN 0.605 nan 8.380 nan 0.000 0.515 122 V N 2.115 122.041 119.914 0.020 0.000 2.432 122 V HA 0.313 4.432 4.120 -0.002 0.000 0.271 122 V C -2.103 174.004 176.094 0.022 0.000 1.046 122 V CA -1.609 60.698 62.300 0.011 0.000 0.945 122 V CB 1.211 33.056 31.823 0.037 0.000 0.992 122 V HN 0.059 nan 8.190 nan 0.000 0.471 123 P HA 0.145 nan 4.420 nan 0.000 0.268 123 P C -0.694 176.651 177.300 0.076 0.000 1.205 123 P CA 0.193 63.194 63.100 -0.165 0.000 0.771 123 P CB 0.782 32.359 31.700 -0.206 0.000 0.858 124 V N 3.524 123.627 119.914 0.316 0.000 2.555 124 V HA 0.644 4.762 4.120 -0.002 0.000 0.302 124 V C -1.298 174.875 176.094 0.132 0.000 1.038 124 V CA -0.862 61.539 62.300 0.168 0.000 0.887 124 V CB 1.359 33.246 31.823 0.106 0.000 0.991 124 V HN 0.196 nan 8.190 nan 0.000 0.434 125 L N 4.575 125.829 121.223 0.052 0.000 2.341 125 L HA 0.563 4.902 4.340 -0.002 0.000 0.278 125 L C -0.069 176.820 176.870 0.032 0.000 1.005 125 L CA -0.378 54.505 54.840 0.072 0.000 0.818 125 L CB 1.714 43.835 42.059 0.103 0.000 1.259 125 L HN 0.764 nan 8.230 nan 0.000 0.418 126 N N 1.706 120.456 118.700 0.083 0.000 2.422 126 N HA 0.415 5.154 4.740 -0.002 0.000 0.264 126 N C 0.241 175.837 175.510 0.144 0.000 1.063 126 N CA 0.034 53.123 53.050 0.065 0.000 0.959 126 N CB 1.839 40.372 38.487 0.077 0.000 1.087 126 N HN 0.718 nan 8.380 nan 0.000 0.483 127 A N 2.124 124.968 122.820 0.040 0.000 2.390 127 A HA 0.540 4.858 4.320 -0.002 0.000 0.232 127 A C 0.570 178.079 177.584 -0.126 0.000 1.233 127 A CA 0.359 52.480 52.037 0.141 0.000 0.907 127 A CB -0.438 18.573 19.000 0.019 0.000 0.967 127 A HN 0.802 nan 8.150 nan 0.000 0.512 128 G N 0.776 109.491 108.800 -0.142 0.000 2.220 128 G HA2 0.396 4.354 3.960 -0.002 0.000 0.232 128 G HA3 0.396 4.354 3.960 -0.002 0.000 0.232 128 G C -1.891 172.977 174.900 -0.054 0.000 1.680 128 G CA -0.174 44.803 45.100 -0.205 0.000 0.922 128 G HN 0.422 nan 8.290 nan 0.000 0.723 129 D N 1.448 121.845 120.400 -0.004 0.000 2.363 129 D HA 0.587 5.225 4.640 -0.002 0.000 0.258 129 D C 1.102 177.428 176.300 0.043 0.000 1.259 129 D CA 0.533 54.553 54.000 0.033 0.000 0.921 129 D CB 0.614 41.422 40.800 0.014 0.000 1.201 129 D HN 1.901 nan 8.370 nan 0.000 0.524 130 G N 2.584 111.414 108.800 0.050 0.000 2.556 130 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.283 130 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.283 130 G C 0.708 175.638 174.900 0.050 0.000 1.177 130 G CA 0.634 45.763 45.100 0.048 0.000 0.978 130 G HN 1.195 nan 8.290 nan 0.000 0.554 131 S N 0.676 116.414 115.700 0.062 0.000 2.582 131 S HA 0.278 4.747 4.470 -0.002 0.000 0.234 131 S C 1.230 175.894 174.600 0.107 0.000 0.961 131 S CA 0.968 59.220 58.200 0.087 0.000 0.953 131 S CB 0.530 63.797 63.200 0.112 0.000 0.800 131 S HN 0.859 nan 8.310 nan 0.000 0.471 132 N N 1.568 120.320 118.700 0.087 0.000 2.244 132 N HA 0.138 4.877 4.740 -0.002 0.000 0.189 132 N C 0.220 175.801 175.510 0.118 0.000 1.047 132 N CA 1.100 54.207 53.050 0.094 0.000 0.870 132 N CB 0.075 38.596 38.487 0.057 0.000 1.041 132 N HN 0.374 nan 8.380 nan 0.000 0.448 133 Q N -1.541 118.323 119.800 0.108 0.000 2.416 133 Q HA 0.393 4.732 4.340 -0.002 0.000 0.281 133 Q C -1.871 174.244 176.000 0.191 0.000 1.067 133 Q CA -0.589 55.298 55.803 0.139 0.000 0.809 133 Q CB 1.354 30.157 28.738 0.107 0.000 1.418 133 Q HN 0.444 nan 8.270 nan 0.000 0.411 134 H N 2.575 121.708 119.070 0.104 0.000 2.927 134 H HA 0.302 4.857 4.556 -0.002 0.000 0.213 134 H C -2.394 173.009 175.328 0.125 0.000 1.363 134 H CA -1.839 54.282 56.048 0.122 0.000 1.369 134 H CB 0.640 30.476 29.762 0.124 0.000 2.040 134 H HN 0.416 nan 8.280 nan 0.000 0.544 135 P HA -0.168 nan 4.420 nan 0.000 0.216 135 P C 1.572 178.943 177.300 0.119 0.000 1.153 135 P CA 2.353 65.547 63.100 0.156 0.000 0.858 135 P CB 0.103 31.894 31.700 0.152 0.000 0.789 136 T N -3.928 110.715 114.554 0.149 0.000 3.072 136 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 136 T C 1.918 176.591 174.700 -0.044 0.000 1.127 136 T CA 0.822 62.958 62.100 0.060 0.000 1.107 136 T CB -0.620 68.289 68.868 0.069 0.000 0.910 136 T HN 0.037 nan 8.240 nan 0.000 0.513 137 Q N 1.563 121.253 119.800 -0.183 0.000 2.137 137 Q HA 0.009 4.347 4.340 -0.002 0.000 0.198 137 Q C 2.250 178.231 176.000 -0.031 0.000 0.960 137 Q CA 1.793 57.464 55.803 -0.221 0.000 0.847 137 Q CB -0.848 27.543 28.738 -0.579 0.000 0.915 137 Q HN 0.532 nan 8.270 nan 0.000 0.448 138 T N 1.058 115.611 114.554 -0.002 0.000 2.737 138 T HA -0.083 4.266 4.350 -0.002 0.000 0.265 138 T C 1.706 176.452 174.700 0.077 0.000 1.038 138 T CA 1.344 63.474 62.100 0.050 0.000 1.144 138 T CB -0.291 68.616 68.868 0.065 0.000 0.866 138 T HN 0.218 nan 8.240 nan 0.000 0.434 139 L N 0.919 122.189 121.223 0.079 0.000 2.042 139 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 139 L C 2.389 179.340 176.870 0.134 0.000 1.076 139 L CA 1.166 56.067 54.840 0.101 0.000 0.749 139 L CB -0.741 41.366 42.059 0.079 0.000 0.893 139 L HN 0.344 nan 8.230 nan 0.000 0.432 140 L N -3.889 117.403 121.223 0.116 0.000 2.395 140 L HA 0.052 4.390 4.340 -0.002 0.000 0.218 140 L C 1.673 178.664 176.870 0.201 0.000 1.130 140 L CA 1.230 56.181 54.840 0.185 0.000 0.826 140 L CB -0.699 41.436 42.059 0.126 0.000 0.941 140 L HN -0.011 nan 8.230 nan 0.000 0.451 141 D N 0.856 121.351 120.400 0.159 0.000 2.103 141 D HA -0.067 4.572 4.640 -0.002 0.000 0.199 141 D C 2.340 178.712 176.300 0.120 0.000 0.978 141 D CA 1.512 55.614 54.000 0.171 0.000 0.829 141 D CB -0.226 40.669 40.800 0.157 0.000 0.981 141 D HN 0.370 nan 8.370 nan 0.000 0.464 142 L N -0.009 121.273 121.223 0.099 0.000 2.017 142 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 142 L C 2.375 179.295 176.870 0.084 0.000 1.073 142 L CA 0.744 55.616 54.840 0.055 0.000 0.745 142 L CB -0.376 41.719 42.059 0.060 0.000 0.894 142 L HN -0.035 nan 8.230 nan 0.000 0.432 143 F N 0.906 120.881 119.950 0.042 0.000 2.126 143 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 143 F C 2.474 178.318 175.800 0.074 0.000 1.096 143 F CA 2.031 60.064 58.000 0.054 0.000 1.255 143 F CB -0.700 38.353 39.000 0.089 0.000 0.997 143 F HN -0.016 nan 8.300 nan 0.000 0.479 144 T N 1.070 115.573 114.554 -0.085 0.000 2.821 144 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 144 T C 2.206 176.834 174.700 -0.119 0.000 1.046 144 T CA 1.670 63.717 62.100 -0.088 0.000 1.139 144 T CB -0.355 68.603 68.868 0.150 0.000 0.871 144 T HN 0.260 nan 8.240 nan 0.000 0.454 145 I N 0.820 121.346 120.570 -0.073 0.000 2.252 145 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 145 I C 2.827 178.848 176.117 -0.160 0.000 1.102 145 I CA 1.253 62.492 61.300 -0.101 0.000 1.385 145 I CB -0.349 37.614 38.000 -0.061 0.000 1.064 145 I HN 0.258 nan 8.210 nan 0.000 0.414 146 Q N 1.064 120.764 119.800 -0.167 0.000 2.046 146 Q HA -0.261 4.078 4.340 -0.002 0.000 0.200 146 Q C 2.119 178.000 176.000 -0.199 0.000 0.975 146 Q CA 1.969 57.673 55.803 -0.165 0.000 0.836 146 Q CB 0.001 28.677 28.738 -0.104 0.000 0.896 146 Q HN 0.628 nan 8.270 nan 0.000 0.428 147 E N -0.600 119.414 120.200 -0.310 0.000 2.274 147 E HA -0.129 4.219 4.350 -0.002 0.000 0.194 147 E C 1.532 177.984 176.600 -0.247 0.000 0.996 147 E CA 1.563 57.791 56.400 -0.286 0.000 0.840 147 E CB -0.038 29.392 29.700 -0.450 0.000 0.772 147 E HN 0.398 nan 8.360 nan 0.000 0.491 148 T N -1.798 112.577 114.554 -0.298 0.000 3.010 148 T HA 0.021 4.370 4.350 -0.002 0.000 0.252 148 T C 1.826 176.358 174.700 -0.281 0.000 1.047 148 T CA 0.224 62.093 62.100 -0.385 0.000 1.140 148 T CB 0.161 68.670 68.868 -0.598 0.000 0.885 148 T HN 0.012 nan 8.240 nan 0.000 0.464 149 Q N 0.832 120.501 119.800 -0.219 0.000 2.402 149 Q HA 0.312 4.651 4.340 -0.002 0.000 0.206 149 Q C 2.003 177.919 176.000 -0.140 0.000 0.919 149 Q CA 0.938 56.640 55.803 -0.169 0.000 0.923 149 Q CB 0.125 28.775 28.738 -0.146 0.000 1.048 149 Q HN 0.776 nan 8.270 nan 0.000 0.515 150 G N 2.013 110.731 108.800 -0.137 0.000 2.217 150 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.246 150 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.246 150 G C 0.308 175.150 174.900 -0.097 0.000 0.990 150 G CA 0.442 45.479 45.100 -0.106 0.000 0.627 150 G HN 0.441 nan 8.290 nan 0.000 0.522 151 R N -1.470 118.959 120.500 -0.118 0.000 2.766 151 R HA 0.768 5.107 4.340 -0.002 0.000 0.270 151 R C -0.362 175.829 176.300 -0.182 0.000 1.035 151 R CA -1.018 55.008 56.100 -0.124 0.000 0.911 151 R CB 0.287 30.528 30.300 -0.098 0.000 1.243 151 R HN 0.194 nan 8.270 nan 0.000 0.460 152 L N 0.490 121.560 121.223 -0.256 0.000 3.122 152 L HA 0.365 4.703 4.340 -0.002 0.000 0.274 152 L C -1.085 175.622 176.870 -0.272 0.000 1.222 152 L CA -0.067 54.527 54.840 -0.409 0.000 1.028 152 L CB 0.273 41.764 42.059 -0.946 0.000 1.386 152 L HN 0.706 nan 8.230 nan 0.000 0.578 153 D N -1.894 118.439 120.400 -0.112 0.000 2.523 153 D HA 0.331 4.970 4.640 -0.002 0.000 0.236 153 D C -0.200 176.055 176.300 -0.075 0.000 1.094 153 D CA -0.785 53.207 54.000 -0.012 0.000 0.942 153 D CB 0.586 41.422 40.800 0.061 0.000 1.447 153 D HN -0.160 nan 8.370 nan 0.000 0.479 154 N N -0.133 118.512 118.700 -0.092 0.000 2.740 154 N HA -0.169 4.570 4.740 -0.002 0.000 0.248 154 N C -1.172 174.197 175.510 -0.235 0.000 1.062 154 N CA 0.563 53.519 53.050 -0.156 0.000 0.704 154 N CB -1.022 37.387 38.487 -0.130 0.000 0.968 154 N HN 0.435 nan 8.380 nan 0.000 0.547 155 L N 0.064 121.150 121.223 -0.229 0.000 2.330 155 L HA 0.380 4.719 4.340 -0.002 0.000 0.271 155 L C 0.482 177.229 176.870 -0.205 0.000 1.013 155 L CA -0.686 54.023 54.840 -0.217 0.000 0.816 155 L CB 1.323 43.291 42.059 -0.152 0.000 1.287 155 L HN 0.140 nan 8.230 nan 0.000 0.435 156 H N 1.377 120.387 119.070 -0.099 0.000 2.690 156 H HA 0.356 4.910 4.556 -0.003 0.000 0.280 156 H C -0.892 174.458 175.328 0.036 0.000 1.138 156 H CA -0.673 55.362 56.048 -0.022 0.000 1.241 156 H CB 1.164 30.997 29.762 0.118 0.000 1.394 156 H HN 0.153 nan 8.280 nan 0.000 0.489 157 V N 2.888 122.844 119.914 0.070 0.000 2.370 157 V HA 0.446 4.565 4.120 -0.002 0.000 0.279 157 V C 0.255 176.506 176.094 0.262 0.000 1.029 157 V CA -0.652 61.720 62.300 0.119 0.000 0.870 157 V CB 1.121 32.972 31.823 0.046 0.000 0.984 157 V HN 0.807 nan 8.190 nan 0.000 0.451 158 A N 6.124 129.087 122.820 0.237 0.000 2.290 158 A HA 0.857 5.175 4.320 -0.002 0.000 0.310 158 A C -0.536 177.207 177.584 0.265 0.000 1.202 158 A CA -0.515 51.669 52.037 0.246 0.000 0.837 158 A CB 0.874 19.927 19.000 0.089 0.000 1.139 158 A HN 0.799 nan 8.150 nan 0.000 0.509 159 M N 3.255 123.048 119.600 0.322 0.000 2.227 159 M HA 0.589 5.068 4.480 -0.002 0.000 0.335 159 M C -1.361 175.112 176.300 0.288 0.000 1.053 159 M CA -0.159 55.348 55.300 0.345 0.000 0.973 159 M CB 1.767 34.639 32.600 0.455 0.000 1.623 159 M HN 0.386 nan 8.290 nan 0.000 0.434 160 V N 4.486 124.517 119.914 0.194 0.000 2.760 160 V HA 0.990 5.109 4.120 -0.002 0.000 0.309 160 V C 0.297 176.391 176.094 0.000 0.000 1.077 160 V CA 0.191 62.555 62.300 0.108 0.000 0.910 160 V CB 1.156 33.040 31.823 0.102 0.000 1.008 160 V HN 1.077 nan 8.190 nan 0.000 0.424 161 G N 3.941 112.687 108.800 -0.090 0.000 2.390 161 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.202 161 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.202 161 G C -0.827 173.969 174.900 -0.175 0.000 1.210 161 G CA 0.073 45.072 45.100 -0.168 0.000 1.271 161 G HN 0.780 nan 8.290 nan 0.000 0.543 162 D N 2.061 122.390 120.400 -0.118 0.000 2.494 162 D HA 0.490 5.129 4.640 -0.002 0.000 0.217 162 D C 1.867 178.128 176.300 -0.065 0.000 1.153 162 D CA -0.336 53.617 54.000 -0.078 0.000 0.954 162 D CB -0.135 40.655 40.800 -0.017 0.000 1.034 162 D HN 0.370 nan 8.370 nan 0.000 0.518 163 L N 2.372 123.539 121.223 -0.093 0.000 2.313 163 L HA -0.002 4.336 4.340 -0.002 0.000 0.214 163 L C 2.292 179.116 176.870 -0.076 0.000 1.119 163 L CA 0.445 55.230 54.840 -0.092 0.000 0.809 163 L CB -0.183 41.788 42.059 -0.147 0.000 0.933 163 L HN 0.323 nan 8.230 nan 0.000 0.449 164 K N 0.177 120.473 120.400 -0.173 0.000 2.148 164 K HA -0.150 4.169 4.320 -0.002 0.000 0.204 164 K C 1.027 177.423 176.600 -0.339 0.000 1.050 164 K CA 1.455 57.540 56.287 -0.338 0.000 0.942 164 K CB 0.189 32.315 32.500 -0.625 0.000 0.724 164 K HN 0.256 nan 8.250 nan 0.000 0.446 165 Y N -1.318 118.983 120.300 0.002 0.000 2.610 165 Y HA 0.289 4.838 4.550 -0.002 0.000 0.254 165 Y C 0.591 176.382 175.900 -0.182 0.000 1.110 165 Y CA -0.516 57.556 58.100 -0.048 0.000 1.238 165 Y CB 0.771 39.223 38.460 -0.014 0.000 1.322 165 Y HN -0.069 nan 8.280 nan 0.000 0.547 166 G N 2.534 111.264 108.800 -0.117 0.000 2.367 166 G HA2 0.063 4.021 3.960 -0.002 0.000 0.282 166 G HA3 0.063 4.021 3.960 -0.002 0.000 0.282 166 G C 1.241 175.928 174.900 -0.354 0.000 1.140 166 G CA -0.319 44.699 45.100 -0.137 0.000 1.088 166 G HN 0.391 nan 8.290 nan 0.000 0.431 167 R N 1.679 122.061 120.500 -0.197 0.000 2.120 167 R HA -0.150 4.188 4.340 -0.002 0.000 0.234 167 R C 1.974 178.251 176.300 -0.038 0.000 1.123 167 R CA 2.081 58.089 56.100 -0.153 0.000 0.975 167 R CB -1.060 29.265 30.300 0.042 0.000 0.866 167 R HN 0.519 nan 8.270 nan 0.000 0.446 168 T N -0.447 114.135 114.554 0.047 0.000 2.867 168 T HA -0.070 4.279 4.350 -0.002 0.000 0.268 168 T C 2.110 176.853 174.700 0.072 0.000 1.057 168 T CA 1.215 63.382 62.100 0.111 0.000 1.136 168 T CB -0.557 68.431 68.868 0.200 0.000 0.874 168 T HN 0.240 nan 8.240 nan 0.000 0.466 169 V N -0.582 119.354 119.914 0.038 0.000 2.667 169 V HA -0.041 4.077 4.120 -0.002 0.000 0.252 169 V C 2.249 178.360 176.094 0.027 0.000 1.065 169 V CA 1.224 63.536 62.300 0.020 0.000 1.083 169 V CB -1.323 30.535 31.823 0.059 0.000 0.692 169 V HN 0.615 nan 8.190 nan 0.000 0.468 170 H N 0.952 119.980 119.070 -0.070 0.000 2.333 170 H HA -0.033 4.521 4.556 -0.002 0.000 0.302 170 H C 2.673 177.957 175.328 -0.074 0.000 1.075 170 H CA 1.237 57.208 56.048 -0.127 0.000 1.348 170 H CB -0.009 29.720 29.762 -0.056 0.000 1.393 170 H HN 0.473 nan 8.280 nan 0.000 0.509 171 S N 1.182 116.955 115.700 0.122 0.000 2.353 171 S HA -0.158 4.310 4.470 -0.002 0.000 0.222 171 S C 2.156 176.777 174.600 0.035 0.000 1.035 171 S CA 1.030 59.281 58.200 0.084 0.000 1.025 171 S CB -0.420 62.838 63.200 0.098 0.000 0.902 171 S HN 0.146 nan 8.310 nan 0.000 0.440 172 L N 1.646 122.864 121.223 -0.008 0.000 2.129 172 L HA -0.136 4.202 4.340 -0.002 0.000 0.212 172 L C 2.267 179.117 176.870 -0.034 0.000 1.087 172 L CA 1.731 56.540 54.840 -0.051 0.000 0.757 172 L CB -1.056 40.877 42.059 -0.210 0.000 0.896 172 L HN 0.279 nan 8.230 nan 0.000 0.434 173 T N -1.864 112.634 114.554 -0.093 0.000 2.851 173 T HA -0.181 4.167 4.350 -0.002 0.000 0.262 173 T C 1.777 176.419 174.700 -0.097 0.000 1.043 173 T CA 1.203 63.177 62.100 -0.210 0.000 1.140 173 T CB -0.089 68.576 68.868 -0.337 0.000 0.872 173 T HN 0.298 nan 8.240 nan 0.000 0.446 174 Q N 0.897 120.667 119.800 -0.050 0.000 2.077 174 Q HA -0.127 4.211 4.340 -0.002 0.000 0.206 174 Q C 2.415 178.449 176.000 0.058 0.000 0.989 174 Q CA 2.000 57.805 55.803 0.003 0.000 0.853 174 Q CB -0.415 28.342 28.738 0.031 0.000 0.907 174 Q HN 0.565 nan 8.270 nan 0.000 0.418 175 A N -0.239 122.636 122.820 0.092 0.000 1.872 175 A HA -0.108 4.210 4.320 -0.002 0.000 0.214 175 A C 1.987 179.736 177.584 0.275 0.000 1.187 175 A CA 1.071 53.204 52.037 0.162 0.000 0.614 175 A CB -0.695 18.402 19.000 0.161 0.000 0.826 175 A HN 0.416 nan 8.150 nan 0.000 0.442 176 L N -0.585 120.801 121.223 0.271 0.000 2.353 176 L HA -0.149 4.189 4.340 -0.002 0.000 0.220 176 L C 2.650 179.756 176.870 0.393 0.000 1.133 176 L CA 0.697 55.765 54.840 0.381 0.000 0.798 176 L CB -0.270 42.032 42.059 0.405 0.000 0.922 176 L HN 0.456 nan 8.230 nan 0.000 0.445 177 A N -0.593 122.390 122.820 0.272 0.000 2.238 177 A HA -0.055 4.263 4.320 -0.002 0.000 0.208 177 A C 2.048 179.691 177.584 0.098 0.000 1.177 177 A CA 0.498 52.659 52.037 0.208 0.000 0.804 177 A CB -0.161 18.914 19.000 0.125 0.000 0.823 177 A HN 0.313 nan 8.150 nan 0.000 0.482 178 K N -1.200 119.221 120.400 0.035 0.000 2.365 178 K HA 0.158 4.476 4.320 -0.002 0.000 0.197 178 K C -0.408 175.969 176.600 -0.371 0.000 1.042 178 K CA 0.239 56.416 56.287 -0.183 0.000 0.987 178 K CB 0.070 32.390 32.500 -0.300 0.000 0.779 178 K HN 0.474 nan 8.250 nan 0.000 0.484 179 F N 1.308 121.288 119.950 0.051 0.000 2.364 179 F HA 0.195 4.721 4.527 -0.003 0.000 0.316 179 F C 0.239 176.051 175.800 0.021 0.000 1.133 179 F CA -0.904 57.115 58.000 0.031 0.000 1.051 179 F CB 0.646 39.661 39.000 0.024 0.000 1.342 179 F HN -0.188 nan 8.300 nan 0.000 0.507 180 D N -1.145 119.369 120.400 0.190 0.000 2.248 180 D HA 0.482 5.121 4.640 -0.002 0.000 0.246 180 D C 0.243 176.567 176.300 0.041 0.000 1.027 180 D CA 0.102 54.151 54.000 0.083 0.000 0.853 180 D CB 1.602 42.433 40.800 0.052 0.000 1.243 180 D HN 0.788 nan 8.370 nan 0.000 0.462 181 G N 1.364 110.173 108.800 0.014 0.000 2.176 181 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.252 181 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.252 181 G C -0.199 174.646 174.900 -0.093 0.000 1.024 181 G CA -0.484 44.597 45.100 -0.032 0.000 0.755 181 G HN 0.442 nan 8.290 nan 0.000 0.507 182 N N 0.020 118.650 118.700 -0.117 0.000 2.518 182 N HA 0.462 5.201 4.740 -0.002 0.000 0.283 182 N C 0.251 175.504 175.510 -0.428 0.000 1.119 182 N CA -0.216 52.655 53.050 -0.299 0.000 0.983 182 N CB 1.111 39.388 38.487 -0.350 0.000 1.139 182 N HN 0.470 nan 8.380 nan 0.000 0.465 183 R N 1.833 122.037 120.500 -0.494 0.000 2.445 183 R HA 0.404 4.743 4.340 -0.002 0.000 0.308 183 R C -1.198 174.655 176.300 -0.746 0.000 0.961 183 R CA -0.461 55.359 56.100 -0.465 0.000 0.862 183 R CB 0.630 30.780 30.300 -0.250 0.000 1.144 183 R HN 0.311 nan 8.270 nan 0.000 0.447 184 F N 3.468 123.211 119.950 -0.345 0.000 2.469 184 F HA 0.424 4.950 4.527 -0.001 0.000 0.332 184 F C -0.745 174.678 175.800 -0.629 0.000 1.103 184 F CA -0.502 57.214 58.000 -0.472 0.000 0.979 184 F CB 1.387 39.995 39.000 -0.652 0.000 1.137 184 F HN 0.390 nan 8.300 nan 0.000 0.463 185 Y N 2.668 122.886 120.300 -0.138 0.000 2.350 185 Y HA 0.553 5.101 4.550 -0.003 0.000 0.338 185 Y C -1.082 174.852 175.900 0.058 0.000 0.961 185 Y CA -1.023 57.102 58.100 0.041 0.000 1.100 185 Y CB 1.318 39.833 38.460 0.092 0.000 1.179 185 Y HN 0.317 nan 8.280 nan 0.000 0.454 186 F N 4.303 124.535 119.950 0.470 0.000 2.366 186 F HA 0.495 5.021 4.527 -0.001 0.000 0.366 186 F C -0.641 175.315 175.800 0.259 0.000 1.096 186 F CA -1.244 56.928 58.000 0.285 0.000 1.060 186 F CB 0.724 39.835 39.000 0.186 0.000 1.282 186 F HN 0.284 nan 8.300 nan 0.000 0.450 187 I N 3.613 124.425 120.570 0.404 0.000 2.330 187 I HA 0.644 4.813 4.170 -0.002 0.000 0.286 187 I C -0.021 176.204 176.117 0.181 0.000 1.025 187 I CA -0.077 61.427 61.300 0.339 0.000 1.197 187 I CB 0.737 38.944 38.000 0.345 0.000 1.358 187 I HN 0.636 nan 8.210 nan 0.000 0.467 188 A N 7.022 129.903 122.820 0.101 0.000 2.498 188 A HA 0.888 5.207 4.320 -0.002 0.000 0.298 188 A C -2.801 174.676 177.584 -0.179 0.000 1.075 188 A CA -1.771 50.180 52.037 -0.143 0.000 0.714 188 A CB 1.070 20.018 19.000 -0.087 0.000 1.299 188 A HN 0.368 nan 8.150 nan 0.000 0.407 189 P HA 0.042 nan 4.420 nan 0.000 0.261 189 P C 0.175 177.452 177.300 -0.038 0.000 1.183 189 P CA 0.215 63.214 63.100 -0.168 0.000 0.761 189 P CB 0.514 32.073 31.700 -0.234 0.000 0.785 190 D N 3.272 123.696 120.400 0.039 0.000 2.311 190 D HA -0.204 4.435 4.640 -0.002 0.000 0.212 190 D C 1.325 177.620 176.300 -0.008 0.000 0.972 190 D CA 1.144 55.155 54.000 0.018 0.000 0.887 190 D CB -0.392 40.434 40.800 0.044 0.000 0.915 190 D HN 0.363 nan 8.370 nan 0.000 0.497 191 A N 0.560 123.378 122.820 -0.004 0.000 2.067 191 A HA 0.026 4.345 4.320 -0.002 0.000 0.219 191 A C 2.089 179.655 177.584 -0.029 0.000 1.158 191 A CA 0.548 52.584 52.037 -0.002 0.000 0.661 191 A CB -0.341 18.670 19.000 0.017 0.000 0.801 191 A HN 0.323 nan 8.150 nan 0.000 0.452 192 L N -0.594 120.587 121.223 -0.069 0.000 3.218 192 L HA 0.396 4.735 4.340 -0.002 0.000 0.279 192 L C 0.584 177.362 176.870 -0.153 0.000 1.287 192 L CA -0.456 54.317 54.840 -0.110 0.000 1.024 192 L CB 0.259 42.255 42.059 -0.104 0.000 1.409 192 L HN 0.295 nan 8.230 nan 0.000 0.580 193 A N 0.284 123.014 122.820 -0.150 0.000 2.304 193 A HA 0.517 4.836 4.320 -0.002 0.000 0.271 193 A C 0.587 178.017 177.584 -0.258 0.000 1.091 193 A CA -0.459 51.477 52.037 -0.169 0.000 0.812 193 A CB 0.448 19.374 19.000 -0.124 0.000 1.056 193 A HN 0.169 nan 8.150 nan 0.000 0.489 194 M N 1.360 120.745 119.600 -0.358 0.000 2.255 194 M HA 0.043 4.521 4.480 -0.002 0.000 0.356 194 M C -2.000 174.014 176.300 -0.478 0.000 1.338 194 M CA -1.279 53.693 55.300 -0.546 0.000 0.962 194 M CB -0.656 31.378 32.600 -0.943 0.000 1.877 194 M HN 0.340 nan 8.290 nan 0.000 0.463 195 P HA 0.062 nan 4.420 nan 0.000 0.271 195 P C 0.292 177.387 177.300 -0.341 0.000 1.233 195 P CA -0.173 62.719 63.100 -0.347 0.000 0.789 195 P CB 0.457 31.983 31.700 -0.290 0.000 0.951 196 Q N 1.165 120.855 119.800 -0.183 0.000 2.167 196 Q HA -0.203 4.135 4.340 -0.002 0.000 0.202 196 Q C 1.886 177.800 176.000 -0.142 0.000 0.970 196 Q CA 1.734 57.440 55.803 -0.162 0.000 0.855 196 Q CB -1.100 27.594 28.738 -0.073 0.000 0.911 196 Q HN 0.615 nan 8.270 nan 0.000 0.438 197 Y N -1.281 118.893 120.300 -0.210 0.000 2.241 197 Y HA -0.196 4.353 4.550 -0.002 0.000 0.286 197 Y C 1.481 177.240 175.900 -0.235 0.000 1.166 197 Y CA 1.073 59.057 58.100 -0.194 0.000 1.203 197 Y CB -0.412 37.941 38.460 -0.178 0.000 0.977 197 Y HN 0.075 nan 8.280 nan 0.000 0.529 198 I N 0.797 120.917 120.570 -0.750 0.000 2.286 198 I HA -0.211 3.957 4.170 -0.002 0.000 0.245 198 I C 2.452 178.274 176.117 -0.492 0.000 1.104 198 I CA 1.153 62.023 61.300 -0.717 0.000 1.397 198 I CB -1.120 36.357 38.000 -0.873 0.000 1.072 198 I HN 0.406 nan 8.210 nan 0.000 0.417 199 L N 0.172 121.066 121.223 -0.548 0.000 2.027 199 L HA -0.209 4.129 4.340 -0.002 0.000 0.206 199 L C 2.280 178.988 176.870 -0.270 0.000 1.074 199 L CA 1.287 55.773 54.840 -0.589 0.000 0.745 199 L CB -0.821 40.821 42.059 -0.696 0.000 0.898 199 L HN 0.149 nan 8.230 nan 0.000 0.433 200 D N -0.052 120.256 120.400 -0.154 0.000 2.116 200 D HA -0.260 4.379 4.640 -0.002 0.000 0.193 200 D C 2.136 178.420 176.300 -0.028 0.000 0.998 200 D CA 1.370 55.345 54.000 -0.041 0.000 0.836 200 D CB -0.217 40.573 40.800 -0.017 0.000 0.951 200 D HN 0.183 nan 8.370 nan 0.000 0.449 201 M N 0.319 119.887 119.600 -0.054 0.000 2.080 201 M HA -0.175 4.303 4.480 -0.002 0.000 0.260 201 M C 2.052 178.346 176.300 -0.010 0.000 1.068 201 M CA 1.371 56.654 55.300 -0.028 0.000 1.109 201 M CB -0.499 32.075 32.600 -0.044 0.000 1.342 201 M HN 0.047 nan 8.290 nan 0.000 0.405 202 L N -0.174 121.021 121.223 -0.048 0.000 2.131 202 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 202 L C 1.937 178.886 176.870 0.132 0.000 1.092 202 L CA 1.104 55.962 54.840 0.031 0.000 0.759 202 L CB -0.942 41.098 42.059 -0.032 0.000 0.903 202 L HN 0.289 nan 8.230 nan 0.000 0.435 203 D N -0.207 120.277 120.400 0.140 0.000 2.234 203 D HA -0.118 4.521 4.640 -0.002 0.000 0.205 203 D C 2.078 178.443 176.300 0.108 0.000 0.962 203 D CA 0.744 54.853 54.000 0.181 0.000 0.855 203 D CB 0.135 41.052 40.800 0.195 0.000 0.951 203 D HN 0.376 nan 8.370 nan 0.000 0.500 204 E N 0.655 120.899 120.200 0.072 0.000 2.106 204 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 204 E C 1.592 178.223 176.600 0.051 0.000 0.984 204 E CA 0.738 57.169 56.400 0.051 0.000 0.806 204 E CB 0.096 29.817 29.700 0.035 0.000 0.750 204 E HN 0.172 nan 8.360 nan 0.000 0.458 205 K N -0.626 119.810 120.400 0.059 0.000 2.486 205 K HA 0.009 4.328 4.320 -0.002 0.000 0.194 205 K C 0.981 177.622 176.600 0.069 0.000 1.033 205 K CA 0.479 56.800 56.287 0.058 0.000 1.004 205 K CB 0.398 32.936 32.500 0.063 0.000 0.798 205 K HN 0.246 nan 8.250 nan 0.000 0.495 206 G N 1.524 110.375 108.800 0.085 0.000 2.148 206 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.254 206 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.254 206 G C 0.103 175.066 174.900 0.105 0.000 0.981 206 G CA -0.131 45.019 45.100 0.083 0.000 0.670 206 G HN 0.205 nan 8.290 nan 0.000 0.528 207 I N 1.265 121.932 120.570 0.163 0.000 2.581 207 I HA 0.519 4.687 4.170 -0.002 0.000 0.288 207 I C 1.032 177.305 176.117 0.260 0.000 1.047 207 I CA 0.033 61.452 61.300 0.198 0.000 1.374 207 I CB 1.424 39.591 38.000 0.279 0.000 1.423 207 I HN 0.298 nan 8.210 nan 0.000 0.549 208 A N 7.602 130.508 122.820 0.143 0.000 2.328 208 A HA 0.605 4.924 4.320 -0.002 0.000 0.284 208 A C -0.844 176.811 177.584 0.117 0.000 1.160 208 A CA -0.364 51.695 52.037 0.037 0.000 0.818 208 A CB 0.312 19.264 19.000 -0.080 0.000 1.087 208 A HN 0.796 nan 8.150 nan 0.000 0.504 209 W N 0.881 122.159 121.300 -0.036 0.000 3.118 209 W HA 0.749 5.408 4.660 -0.001 0.000 0.328 209 W C -1.150 175.330 176.519 -0.064 0.000 1.239 209 W CA -0.742 56.555 57.345 -0.080 0.000 1.176 209 W CB 0.725 30.240 29.460 0.092 0.000 1.433 209 W HN 0.794 nan 8.180 nan 0.000 0.562 210 S N 0.896 116.619 115.700 0.038 0.000 2.596 210 S HA 0.780 5.248 4.470 -0.002 0.000 0.270 210 S C -1.303 173.473 174.600 0.295 0.000 1.155 210 S CA -1.013 57.160 58.200 -0.045 0.000 0.827 210 S CB 2.254 65.406 63.200 -0.080 0.000 1.130 210 S HN 0.419 nan 8.310 nan 0.000 0.467 211 L N 2.033 123.329 121.223 0.121 0.000 2.341 211 L HA 0.645 4.984 4.340 -0.002 0.000 0.278 211 L C -0.171 176.608 176.870 -0.152 0.000 1.005 211 L CA -0.478 54.497 54.840 0.226 0.000 0.818 211 L CB 1.298 43.538 42.059 0.301 0.000 1.259 211 L HN 0.679 nan 8.230 nan 0.000 0.418 212 H N 0.267 119.489 119.070 0.254 0.000 2.824 212 H HA 0.468 5.022 4.556 -0.002 0.000 0.345 212 H C -0.095 175.348 175.328 0.193 0.000 1.252 212 H CA -0.598 55.557 56.048 0.178 0.000 1.246 212 H CB 2.190 32.032 29.762 0.133 0.000 1.908 212 H HN 0.593 nan 8.280 nan 0.000 0.601 213 S N -0.238 115.622 115.700 0.266 0.000 2.514 213 S HA 0.075 4.544 4.470 -0.002 0.000 0.223 213 S C 0.462 175.108 174.600 0.076 0.000 1.046 213 S CA -0.028 58.283 58.200 0.186 0.000 0.914 213 S CB 0.458 63.709 63.200 0.085 0.000 0.807 213 S HN 0.625 nan 8.310 nan 0.000 0.497 214 S N -0.176 115.561 115.700 0.062 0.000 2.537 214 S HA 0.550 5.019 4.470 -0.002 0.000 0.271 214 S C 0.428 175.039 174.600 0.017 0.000 1.148 214 S CA -0.903 57.274 58.200 -0.039 0.000 0.868 214 S CB 0.386 63.465 63.200 -0.203 0.000 1.115 214 S HN 0.045 nan 8.310 nan 0.000 0.461 215 I N 1.625 122.217 120.570 0.036 0.000 2.236 215 I HA -0.242 3.926 4.170 -0.002 0.000 0.249 215 I C 2.910 178.974 176.117 -0.090 0.000 1.102 215 I CA 2.046 63.336 61.300 -0.017 0.000 1.365 215 I CB -0.289 37.723 38.000 0.020 0.000 1.051 215 I HN 0.959 nan 8.210 nan 0.000 0.420 216 E N 1.797 121.954 120.200 -0.071 0.000 2.171 216 E HA -0.314 4.035 4.350 -0.002 0.000 0.197 216 E C 1.811 178.344 176.600 -0.112 0.000 0.997 216 E CA 1.805 58.157 56.400 -0.080 0.000 0.810 216 E CB -0.208 29.462 29.700 -0.049 0.000 0.738 216 E HN 0.616 nan 8.360 nan 0.000 0.467 217 E N -0.254 119.879 120.200 -0.113 0.000 2.265 217 E HA -0.122 4.227 4.350 -0.002 0.000 0.196 217 E C 1.780 178.198 176.600 -0.304 0.000 0.996 217 E CA 1.354 57.669 56.400 -0.140 0.000 0.832 217 E CB 0.253 29.926 29.700 -0.044 0.000 0.756 217 E HN 0.363 nan 8.360 nan 0.000 0.491 218 V N -3.140 116.531 119.914 -0.405 0.000 3.398 218 V HA 0.148 4.267 4.120 -0.002 0.000 0.298 218 V C 1.498 177.333 176.094 -0.432 0.000 1.496 218 V CA -0.133 61.806 62.300 -0.602 0.000 1.044 218 V CB 0.448 31.627 31.823 -1.073 0.000 0.880 218 V HN 0.069 nan 8.190 nan 0.000 0.443 219 M N 2.899 122.328 119.600 -0.285 0.000 2.255 219 M HA -0.043 4.436 4.480 -0.002 0.000 0.259 219 M C 1.880 178.052 176.300 -0.213 0.000 1.071 219 M CA 2.411 57.576 55.300 -0.224 0.000 1.074 219 M CB -0.693 31.794 32.600 -0.189 0.000 1.384 219 M HN 0.525 nan 8.290 nan 0.000 0.415 220 A N -1.448 121.243 122.820 -0.216 0.000 2.067 220 A HA -0.014 4.304 4.320 -0.002 0.000 0.217 220 A C 1.842 179.335 177.584 -0.153 0.000 1.156 220 A CA 1.264 53.199 52.037 -0.170 0.000 0.683 220 A CB -0.426 18.483 19.000 -0.151 0.000 0.808 220 A HN 0.651 nan 8.150 nan 0.000 0.455 221 E N -1.267 118.804 120.200 -0.215 0.000 2.526 221 E HA 0.241 4.590 4.350 -0.002 0.000 0.208 221 E C -0.651 175.873 176.600 -0.127 0.000 0.997 221 E CA -0.208 56.071 56.400 -0.202 0.000 0.961 221 E CB 1.044 30.532 29.700 -0.352 0.000 1.030 221 E HN 0.231 nan 8.360 nan 0.000 0.483 222 V N 1.142 120.984 119.914 -0.119 0.000 2.532 222 V HA 0.092 4.211 4.120 -0.002 0.000 0.295 222 V C 0.018 176.131 176.094 0.031 0.000 1.041 222 V CA -0.170 62.110 62.300 -0.033 0.000 0.926 222 V CB 1.737 33.465 31.823 -0.159 0.000 0.992 222 V HN 0.075 nan 8.190 nan 0.000 0.457 223 D N 3.702 124.149 120.400 0.079 0.000 2.566 223 D HA 0.196 4.835 4.640 -0.002 0.000 0.253 223 D C 0.087 176.405 176.300 0.029 0.000 0.992 223 D CA 0.753 54.776 54.000 0.039 0.000 0.940 223 D CB 0.565 41.373 40.800 0.015 0.000 1.095 223 D HN 0.247 nan 8.370 nan 0.000 0.480 224 I N 2.208 122.811 120.570 0.055 0.000 2.362 224 I HA 0.238 4.407 4.170 -0.002 0.000 0.289 224 I C -0.129 176.062 176.117 0.123 0.000 0.994 224 I CA -0.498 60.852 61.300 0.082 0.000 1.158 224 I CB 1.957 40.004 38.000 0.077 0.000 1.315 224 I HN -0.064 nan 8.210 nan 0.000 0.451 225 L N 7.690 128.993 121.223 0.133 0.000 2.259 225 L HA 0.300 4.638 4.340 -0.002 0.000 0.288 225 L C -1.360 175.638 176.870 0.214 0.000 1.051 225 L CA -0.641 54.282 54.840 0.138 0.000 0.824 225 L CB 0.792 42.903 42.059 0.087 0.000 1.206 225 L HN 0.507 nan 8.230 nan 0.000 0.429 226 Y N 5.476 125.823 120.300 0.079 0.000 2.369 226 Y HA 0.359 4.907 4.550 -0.003 0.000 0.337 226 Y C -0.145 175.753 175.900 -0.004 0.000 0.961 226 Y CA -0.564 57.570 58.100 0.056 0.000 1.186 226 Y CB 1.519 40.026 38.460 0.079 0.000 1.139 226 Y HN 0.618 nan 8.280 nan 0.000 0.494 227 M N 4.933 124.407 119.600 -0.210 0.000 2.318 227 M HA 0.475 4.954 4.480 -0.002 0.000 0.347 227 M C -0.768 175.137 176.300 -0.659 0.000 1.175 227 M CA 0.173 55.302 55.300 -0.285 0.000 1.075 227 M CB 1.153 33.639 32.600 -0.190 0.000 1.614 227 M HN 0.666 nan 8.290 nan 0.000 0.456 228 T N 3.330 117.622 114.554 -0.437 0.000 2.924 228 T HA 0.642 4.990 4.350 -0.002 0.000 0.291 228 T C -0.905 173.636 174.700 -0.265 0.000 1.045 228 T CA -1.081 60.768 62.100 -0.418 0.000 1.015 228 T CB 1.160 69.938 68.868 -0.150 0.000 1.103 228 T HN 0.711 nan 8.240 nan 0.000 0.496 229 R N 0.415 120.856 120.500 -0.100 0.000 2.340 229 R HA 0.590 4.929 4.340 -0.002 0.000 0.300 229 R C -0.868 175.404 176.300 -0.046 0.000 1.069 229 R CA -0.805 55.304 56.100 0.014 0.000 0.984 229 R CB 0.167 30.533 30.300 0.109 0.000 1.003 229 R HN 0.306 nan 8.270 nan 0.000 0.459 230 V N 4.052 123.906 119.914 -0.101 0.000 2.389 230 V HA 0.006 4.125 4.120 -0.002 0.000 0.264 230 V C 0.545 176.548 176.094 -0.152 0.000 1.049 230 V CA -0.312 61.870 62.300 -0.197 0.000 0.932 230 V CB 0.997 32.586 31.823 -0.390 0.000 1.011 230 V HN 0.711 nan 8.190 nan 0.000 0.475 231 Q N 5.643 125.402 119.800 -0.068 0.000 2.388 231 Q HA 0.012 4.351 4.340 -0.002 0.000 0.246 231 Q C 1.435 177.469 176.000 0.057 0.000 1.246 231 Q CA -0.130 55.678 55.803 0.007 0.000 0.895 231 Q CB 0.439 29.174 28.738 -0.005 0.000 1.510 231 Q HN 0.756 nan 8.270 nan 0.000 0.503 232 K N 1.421 121.940 120.400 0.199 0.000 2.360 232 K HA -0.199 4.120 4.320 -0.002 0.000 0.201 232 K C 0.549 177.241 176.600 0.154 0.000 1.046 232 K CA 1.075 57.559 56.287 0.328 0.000 0.940 232 K CB 0.279 32.989 32.500 0.351 0.000 0.748 232 K HN 0.223 nan 8.250 nan 0.000 0.465 233 E N 1.743 121.988 120.200 0.074 0.000 2.058 233 E HA -0.164 4.184 4.350 -0.002 0.000 0.194 233 E C 1.400 178.011 176.600 0.018 0.000 0.997 233 E CA 1.585 58.002 56.400 0.029 0.000 0.801 233 E CB -0.192 29.504 29.700 -0.007 0.000 0.746 233 E HN 0.596 nan 8.360 nan 0.000 0.450 234 R N 0.023 120.525 120.500 0.003 0.000 3.179 234 R HA 0.409 4.748 4.340 -0.002 0.000 0.317 234 R C -0.644 175.679 176.300 0.037 0.000 1.331 234 R CA -0.232 55.863 56.100 -0.009 0.000 1.184 234 R CB 0.001 30.246 30.300 -0.092 0.000 1.408 234 R HN -0.033 nan 8.270 nan 0.000 0.598 235 L N 0.221 121.485 121.223 0.067 0.000 2.466 235 L HA 0.352 4.691 4.340 -0.002 0.000 0.258 235 L C -1.418 175.516 176.870 0.107 0.000 0.973 235 L CA -0.710 54.189 54.840 0.098 0.000 0.826 235 L CB 2.545 44.684 42.059 0.133 0.000 1.372 235 L HN 0.067 nan 8.230 nan 0.000 0.409 236 D N 3.684 124.143 120.400 0.098 0.000 2.304 236 D HA 0.342 4.980 4.640 -0.002 0.000 0.250 236 D C -1.527 174.830 176.300 0.095 0.000 1.107 236 D CA -1.486 52.560 54.000 0.077 0.000 0.885 236 D CB 1.650 42.486 40.800 0.060 0.000 1.192 236 D HN 0.309 nan 8.370 nan 0.000 0.436 237 P HA -0.228 nan 4.420 nan 0.000 0.218 237 P C 0.788 178.097 177.300 0.014 0.000 1.150 237 P CA 1.298 64.394 63.100 -0.007 0.000 0.841 237 P CB 0.083 31.761 31.700 -0.037 0.000 0.784 238 S N -1.034 114.691 115.700 0.041 0.000 2.470 238 S HA -0.051 4.418 4.470 -0.002 0.000 0.225 238 S C 2.106 176.756 174.600 0.083 0.000 1.006 238 S CA 0.355 58.585 58.200 0.049 0.000 0.934 238 S CB -0.622 62.600 63.200 0.037 0.000 0.778 238 S HN 0.246 nan 8.310 nan 0.000 0.517 239 E N 0.153 120.418 120.200 0.108 0.000 2.060 239 E HA -0.114 4.235 4.350 -0.002 0.000 0.189 239 E C 1.879 178.592 176.600 0.188 0.000 0.974 239 E CA 0.528 57.003 56.400 0.124 0.000 0.808 239 E CB -0.277 29.488 29.700 0.108 0.000 0.768 239 E HN 0.518 nan 8.360 nan 0.000 0.453 240 Y N 1.374 121.701 120.300 0.044 0.000 2.070 240 Y HA -0.161 4.388 4.550 -0.002 0.000 0.280 240 Y C 2.035 177.970 175.900 0.058 0.000 1.148 240 Y CA 1.789 59.916 58.100 0.046 0.000 1.125 240 Y CB -0.898 37.582 38.460 0.034 0.000 0.975 240 Y HN 0.098 nan 8.280 nan 0.000 0.492 241 A N -0.049 122.930 122.820 0.265 0.000 2.259 241 A HA -0.147 4.171 4.320 -0.002 0.000 0.212 241 A C 1.937 179.611 177.584 0.150 0.000 1.178 241 A CA 1.476 53.611 52.037 0.164 0.000 0.734 241 A CB -0.697 18.324 19.000 0.036 0.000 0.774 241 A HN 0.573 nan 8.150 nan 0.000 0.481 242 N N -0.009 118.784 118.700 0.155 0.000 2.432 242 N HA -0.026 4.713 4.740 -0.002 0.000 0.174 242 N C 0.621 176.211 175.510 0.133 0.000 1.037 242 N CA 0.948 54.069 53.050 0.118 0.000 0.892 242 N CB 0.026 38.573 38.487 0.099 0.000 1.049 242 N HN 0.283 nan 8.380 nan 0.000 0.442 243 V N 0.986 121.011 119.914 0.185 0.000 2.479 243 V HA 0.121 4.240 4.120 -0.002 0.000 0.284 243 V C 1.191 177.405 176.094 0.200 0.000 0.981 243 V CA -0.404 62.045 62.300 0.249 0.000 1.139 243 V CB -0.676 31.366 31.823 0.363 0.000 0.947 243 V HN 0.243 nan 8.190 nan 0.000 0.468 244 K N 3.919 124.363 120.400 0.072 0.000 2.546 244 K HA -0.257 4.061 4.320 -0.002 0.000 0.155 244 K C 0.636 177.211 176.600 -0.041 0.000 1.219 244 K CA 2.196 58.438 56.287 -0.074 0.000 0.377 244 K CB -1.615 30.653 32.500 -0.387 0.000 0.691 244 K HN 1.756 nan 8.250 nan 0.000 0.744 245 A N 1.670 124.441 122.820 -0.081 0.000 2.795 245 A HA 0.404 4.723 4.320 -0.002 0.000 0.282 245 A C -0.322 177.242 177.584 -0.032 0.000 0.964 245 A CA 0.712 52.730 52.037 -0.032 0.000 1.045 245 A CB 0.440 19.417 19.000 -0.039 0.000 1.174 245 A HN 0.392 nan 8.150 nan 0.000 0.493 246 Q N -1.911 117.882 119.800 -0.012 0.000 0.407 246 Q HA -0.211 4.128 4.340 -0.002 0.000 0.313 246 Q C -0.956 175.024 176.000 -0.033 0.000 1.086 246 Q CA 1.331 57.183 55.803 0.080 0.000 0.270 246 Q CB -0.822 28.000 28.738 0.139 0.000 5.580 246 Q HN 0.751 nan 8.270 nan 0.000 0.313 247 F N -0.185 119.781 119.950 0.026 0.000 2.576 247 F HA 0.408 4.934 4.527 -0.002 0.000 0.365 247 F C 0.371 176.180 175.800 0.016 0.000 1.506 247 F CA -0.402 57.609 58.000 0.019 0.000 1.113 247 F CB 0.874 39.883 39.000 0.014 0.000 1.293 247 F HN 0.324 nan 8.300 nan 0.000 0.540 248 V N -0.689 119.327 119.914 0.170 0.000 3.096 248 V HA 0.806 4.925 4.120 -0.002 0.000 0.319 248 V C -1.040 175.104 176.094 0.083 0.000 1.103 248 V CA -1.148 61.219 62.300 0.112 0.000 1.016 248 V CB 2.485 34.367 31.823 0.098 0.000 1.090 248 V HN 0.188 nan 8.190 nan 0.000 0.449 249 L N 1.960 123.221 121.223 0.064 0.000 2.346 249 L HA 0.795 5.134 4.340 -0.002 0.000 0.276 249 L C -0.205 176.696 176.870 0.052 0.000 1.006 249 L CA -0.250 54.622 54.840 0.054 0.000 0.817 249 L CB 1.626 43.718 42.059 0.054 0.000 1.272 249 L HN 0.886 nan 8.230 nan 0.000 0.421 250 R N 3.010 123.539 120.500 0.049 0.000 2.837 250 R HA 0.666 5.004 4.340 -0.002 0.000 0.271 250 R C 0.540 176.872 176.300 0.053 0.000 0.993 250 R CA -0.297 55.833 56.100 0.051 0.000 0.931 250 R CB 1.747 32.073 30.300 0.042 0.000 1.206 250 R HN 0.797 nan 8.270 nan 0.000 0.474 251 A N 0.912 123.769 122.820 0.060 0.000 1.908 251 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 251 A C 1.784 179.407 177.584 0.064 0.000 1.181 251 A CA 2.113 54.188 52.037 0.064 0.000 0.627 251 A CB -0.580 18.462 19.000 0.071 0.000 0.818 251 A HN 0.747 nan 8.150 nan 0.000 0.445 252 S N 0.778 116.510 115.700 0.054 0.000 2.400 252 S HA -0.229 4.239 4.470 -0.002 0.000 0.234 252 S C 1.407 176.091 174.600 0.140 0.000 1.049 252 S CA 1.623 59.853 58.200 0.050 0.000 1.039 252 S CB -0.549 62.656 63.200 0.008 0.000 0.856 252 S HN 0.663 nan 8.310 nan 0.000 0.465 253 D N 1.342 121.801 120.400 0.099 0.000 2.224 253 D HA 0.033 4.672 4.640 -0.002 0.000 0.205 253 D C 1.666 177.986 176.300 0.033 0.000 0.965 253 D CA 0.662 54.714 54.000 0.087 0.000 0.852 253 D CB -0.216 40.603 40.800 0.032 0.000 0.947 253 D HN 0.384 nan 8.370 nan 0.000 0.494 254 L N 1.358 122.584 121.223 0.005 0.000 2.492 254 L HA -0.045 4.293 4.340 -0.002 0.000 0.223 254 L C 2.308 179.111 176.870 -0.112 0.000 1.132 254 L CA 0.269 55.037 54.840 -0.120 0.000 0.850 254 L CB -0.628 41.338 42.059 -0.155 0.000 0.966 254 L HN 0.188 nan 8.230 nan 0.000 0.454 255 H N -0.637 118.397 119.070 -0.059 0.000 2.518 255 H HA -0.179 4.375 4.556 -0.002 0.000 0.294 255 H C 1.380 176.690 175.328 -0.031 0.000 1.083 255 H CA 1.482 57.513 56.048 -0.028 0.000 1.264 255 H CB -0.201 29.552 29.762 -0.015 0.000 1.370 255 H HN 0.296 nan 8.280 nan 0.000 0.560 256 N N 0.836 119.174 118.700 -0.604 0.000 2.392 256 N HA 0.151 4.889 4.740 -0.002 0.000 0.177 256 N C 0.381 175.746 175.510 -0.243 0.000 1.066 256 N CA 0.628 53.392 53.050 -0.476 0.000 0.895 256 N CB 0.200 38.368 38.487 -0.531 0.000 0.988 256 N HN 0.494 nan 8.380 nan 0.000 0.457 257 A N 0.730 123.415 122.820 -0.226 0.000 2.425 257 A HA 0.212 4.530 4.320 -0.002 0.000 0.242 257 A C 0.262 177.823 177.584 -0.038 0.000 1.077 257 A CA -0.166 51.762 52.037 -0.181 0.000 0.781 257 A CB 0.269 19.046 19.000 -0.372 0.000 1.020 257 A HN 0.273 nan 8.150 nan 0.000 0.494 258 K N 0.658 121.056 120.400 -0.003 0.000 2.276 258 K HA 0.319 4.637 4.320 -0.002 0.000 0.259 258 K C 1.326 178.004 176.600 0.131 0.000 1.001 258 K CA 0.284 56.595 56.287 0.040 0.000 0.927 258 K CB 0.459 32.970 32.500 0.018 0.000 0.969 258 K HN 0.704 nan 8.250 nan 0.000 0.490 259 A N 2.028 124.887 122.820 0.065 0.000 1.972 259 A HA -0.193 4.125 4.320 -0.002 0.000 0.219 259 A C 1.419 178.966 177.584 -0.062 0.000 1.169 259 A CA 1.983 54.025 52.037 0.009 0.000 0.635 259 A CB -0.715 18.267 19.000 -0.031 0.000 0.810 259 A HN 0.896 nan 8.150 nan 0.000 0.446 260 N N -1.521 117.153 118.700 -0.042 0.000 2.280 260 N HA 0.114 4.853 4.740 -0.002 0.000 0.192 260 N C 0.496 175.969 175.510 -0.062 0.000 1.109 260 N CA -0.085 52.909 53.050 -0.093 0.000 0.855 260 N CB -0.147 38.282 38.487 -0.097 0.000 0.974 260 N HN 0.313 nan 8.380 nan 0.000 0.482 261 M N 1.146 120.781 119.600 0.059 0.000 2.238 261 M HA 0.239 4.717 4.480 -0.002 0.000 0.350 261 M C -0.845 175.546 176.300 0.152 0.000 1.321 261 M CA 0.273 55.635 55.300 0.103 0.000 1.097 261 M CB 0.348 33.019 32.600 0.118 0.000 1.713 261 M HN -0.016 nan 8.290 nan 0.000 0.455 262 K N 2.899 123.335 120.400 0.060 0.000 2.328 262 K HA 0.693 5.012 4.320 -0.002 0.000 0.246 262 K C -1.525 175.164 176.600 0.147 0.000 0.955 262 K CA -0.548 55.781 56.287 0.071 0.000 0.817 262 K CB 2.246 34.678 32.500 -0.113 0.000 1.208 262 K HN 0.491 nan 8.250 nan 0.000 0.432 263 V N 4.376 124.424 119.914 0.223 0.000 2.384 263 V HA 0.486 4.604 4.120 -0.002 0.000 0.287 263 V C -0.512 175.778 176.094 0.326 0.000 1.020 263 V CA -0.839 61.610 62.300 0.249 0.000 0.850 263 V CB 0.938 32.932 31.823 0.285 0.000 0.987 263 V HN 0.526 nan 8.190 nan 0.000 0.436 264 L N 4.489 125.871 121.223 0.266 0.000 2.330 264 L HA 0.734 5.072 4.340 -0.002 0.000 0.271 264 L C -0.634 176.235 176.870 -0.002 0.000 1.013 264 L CA -0.680 54.302 54.840 0.237 0.000 0.816 264 L CB 1.953 44.213 42.059 0.334 0.000 1.287 264 L HN 0.621 nan 8.230 nan 0.000 0.435 265 H N 3.024 121.992 119.070 -0.169 0.000 3.099 265 H HA 0.196 4.751 4.556 -0.002 0.000 0.342 265 H C -2.430 172.747 175.328 -0.252 0.000 1.054 265 H CA -1.276 54.553 56.048 -0.364 0.000 1.328 265 H CB 3.109 32.661 29.762 -0.349 0.000 1.876 265 H HN 0.252 nan 8.280 nan 0.000 0.495 266 P HA -0.040 nan 4.420 nan 0.000 0.228 266 P C 0.030 177.406 177.300 0.127 0.000 1.151 266 P CA 0.436 63.579 63.100 0.072 0.000 0.770 266 P CB 0.930 32.662 31.700 0.054 0.000 0.786 267 L N -2.101 119.222 121.223 0.167 0.000 0.590 267 L HA -0.112 4.226 4.340 -0.002 0.000 0.356 267 L C -2.121 174.758 176.870 0.015 0.000 1.004 267 L CA -0.729 54.060 54.840 -0.085 0.000 1.223 267 L CB -1.627 40.406 42.059 -0.043 0.000 0.012 267 L HN 0.085 nan 8.230 nan 0.000 0.094 268 P HA 0.239 nan 4.420 nan 0.000 0.278 268 P C -0.746 176.379 177.300 -0.291 0.000 1.238 268 P CA -0.548 62.480 63.100 -0.119 0.000 0.794 268 P CB 0.894 32.575 31.700 -0.032 0.000 0.955 269 R N 1.421 121.672 120.500 -0.416 0.000 2.791 269 R HA 0.201 4.540 4.340 -0.002 0.000 0.357 269 R C 1.313 177.497 176.300 -0.193 0.000 1.173 269 R CA -0.422 55.373 56.100 -0.508 0.000 1.060 269 R CB -1.756 28.051 30.300 -0.821 0.000 1.406 269 R HN 0.185 nan 8.270 nan 0.000 0.580 270 V N -1.324 118.538 119.914 -0.086 0.000 2.310 270 V HA -0.448 3.670 4.120 -0.002 0.000 0.254 270 V C 1.314 177.408 176.094 0.000 0.000 1.078 270 V CA 2.545 64.834 62.300 -0.017 0.000 1.104 270 V CB -0.554 31.286 31.823 0.028 0.000 0.786 270 V HN 0.692 nan 8.190 nan 0.000 0.469 271 D N -1.184 119.229 120.400 0.021 0.000 2.249 271 D HA -0.061 4.578 4.640 -0.002 0.000 0.371 271 D C 1.630 177.961 176.300 0.051 0.000 1.055 271 D CA 0.557 54.582 54.000 0.041 0.000 0.897 271 D CB -0.688 40.157 40.800 0.075 0.000 1.466 271 D HN 0.621 nan 8.370 nan 0.000 0.516 272 E N 1.594 121.827 120.200 0.055 0.000 2.409 272 E HA -0.019 4.330 4.350 -0.002 0.000 0.198 272 E C 0.682 177.303 176.600 0.034 0.000 1.024 272 E CA 0.360 56.796 56.400 0.060 0.000 0.861 272 E CB 0.206 29.942 29.700 0.061 0.000 0.788 272 E HN 0.464 nan 8.360 nan 0.000 0.521 273 I N 1.427 121.987 120.570 -0.016 0.000 2.410 273 I HA 0.372 4.541 4.170 -0.002 0.000 0.286 273 I C -0.155 175.948 176.117 -0.023 0.000 1.009 273 I CA -1.020 60.257 61.300 -0.039 0.000 1.111 273 I CB 1.785 39.682 38.000 -0.172 0.000 1.262 273 I HN -0.044 nan 8.210 nan 0.000 0.443 274 A N 4.059 126.894 122.820 0.024 0.000 2.386 274 A HA 0.254 4.573 4.320 -0.002 0.000 0.248 274 A C 1.306 178.926 177.584 0.061 0.000 1.082 274 A CA -0.077 51.984 52.037 0.039 0.000 0.789 274 A CB 0.283 19.311 19.000 0.047 0.000 1.025 274 A HN 0.795 nan 8.150 nan 0.000 0.490 275 T N 0.799 115.392 114.554 0.066 0.000 2.848 275 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 275 T C 1.149 175.909 174.700 0.099 0.000 1.081 275 T CA 2.225 64.379 62.100 0.091 0.000 1.125 275 T CB -0.466 68.445 68.868 0.071 0.000 0.848 275 T HN 0.905 nan 8.240 nan 0.000 0.503 276 D N 0.432 120.882 120.400 0.084 0.000 2.323 276 D HA 0.003 4.642 4.640 -0.002 0.000 0.209 276 D C 1.766 178.128 176.300 0.104 0.000 0.973 276 D CA 0.180 54.230 54.000 0.084 0.000 0.874 276 D CB -0.686 40.153 40.800 0.065 0.000 0.930 276 D HN 0.290 nan 8.370 nan 0.000 0.521 277 V N 1.147 121.135 119.914 0.123 0.000 2.626 277 V HA -0.178 3.941 4.120 -0.002 0.000 0.252 277 V C 1.370 177.573 176.094 0.182 0.000 1.067 277 V CA 1.685 64.079 62.300 0.157 0.000 1.081 277 V CB -0.517 31.415 31.823 0.181 0.000 0.686 277 V HN 0.073 nan 8.190 nan 0.000 0.468 278 D N 0.293 120.808 120.400 0.192 0.000 2.263 278 D HA -0.128 4.511 4.640 -0.002 0.000 0.208 278 D C 1.978 178.341 176.300 0.105 0.000 0.971 278 D CA 1.069 55.177 54.000 0.179 0.000 0.867 278 D CB -0.143 40.798 40.800 0.235 0.000 0.929 278 D HN 0.394 nan 8.370 nan 0.000 0.492 279 K N -0.015 120.446 120.400 0.101 0.000 2.374 279 K HA 0.077 4.396 4.320 -0.002 0.000 0.196 279 K C 0.581 177.230 176.600 0.081 0.000 1.023 279 K CA -0.019 56.314 56.287 0.077 0.000 1.103 279 K CB 0.652 33.193 32.500 0.069 0.000 0.848 279 K HN 0.188 nan 8.250 nan 0.000 0.528 280 T N -1.894 112.725 114.554 0.109 0.000 2.847 280 T HA 0.197 4.546 4.350 -0.002 0.000 0.279 280 T C -1.944 172.822 174.700 0.110 0.000 0.984 280 T CA -1.705 60.478 62.100 0.139 0.000 0.988 280 T CB 1.179 70.182 68.868 0.225 0.000 1.040 280 T HN -0.237 nan 8.240 nan 0.000 0.528 281 P HA -0.011 nan 4.420 nan 0.000 0.222 281 P C 0.665 177.942 177.300 -0.039 0.000 1.147 281 P CA 1.033 64.103 63.100 -0.051 0.000 0.790 281 P CB -0.129 31.441 31.700 -0.218 0.000 0.780 282 H N -1.294 117.832 119.070 0.094 0.000 2.548 282 H HA 0.326 4.881 4.556 -0.003 0.000 0.265 282 H C 0.762 176.174 175.328 0.139 0.000 0.969 282 H CA 0.014 56.117 56.048 0.092 0.000 1.155 282 H CB -0.228 29.571 29.762 0.063 0.000 1.394 282 H HN 0.041 nan 8.280 nan 0.000 0.570 283 A N 0.436 123.374 122.820 0.196 0.000 2.347 283 A HA 0.075 4.393 4.320 -0.002 0.000 0.287 283 A C 0.003 177.502 177.584 -0.141 0.000 1.199 283 A CA -0.276 51.725 52.037 -0.059 0.000 0.851 283 A CB -0.108 18.774 19.000 -0.196 0.000 1.118 283 A HN 0.745 nan 8.150 nan 0.000 0.525 284 W N 3.570 124.597 121.300 -0.456 0.000 2.036 284 W HA 0.071 4.731 4.660 -0.001 0.000 0.298 284 W C 0.045 176.424 176.519 -0.234 0.000 0.885 284 W CA 0.021 57.205 57.345 -0.269 0.000 1.488 284 W CB 0.302 29.709 29.460 -0.089 0.000 1.079 284 W HN 1.071 nan 8.180 nan 0.000 0.506 285 Y N -1.604 118.633 120.300 -0.105 0.000 2.293 285 Y HA -0.099 4.450 4.550 -0.002 0.000 0.291 285 Y C 1.777 177.544 175.900 -0.222 0.000 1.137 285 Y CA 0.954 58.934 58.100 -0.198 0.000 1.202 285 Y CB -1.588 36.656 38.460 -0.359 0.000 0.990 285 Y HN -0.240 nan 8.280 nan 0.000 0.537 286 F N 0.542 120.405 119.950 -0.144 0.000 2.187 286 F HA -0.039 4.487 4.527 -0.002 0.000 0.295 286 F C 2.221 177.903 175.800 -0.197 0.000 1.091 286 F CA 0.635 58.564 58.000 -0.117 0.000 1.308 286 F CB -1.009 37.901 39.000 -0.150 0.000 1.030 286 F HN 0.008 nan 8.300 nan 0.000 0.487 287 Q N 0.171 119.821 119.800 -0.250 0.000 2.170 287 Q HA -0.215 4.123 4.340 -0.002 0.000 0.203 287 Q C 2.232 178.169 176.000 -0.104 0.000 0.976 287 Q CA 1.488 57.072 55.803 -0.365 0.000 0.858 287 Q CB -0.512 27.576 28.738 -1.082 0.000 0.907 287 Q HN 0.515 nan 8.270 nan 0.000 0.433 288 Q N -0.311 119.469 119.800 -0.034 0.000 2.050 288 Q HA -0.170 4.168 4.340 -0.002 0.000 0.202 288 Q C 1.872 177.949 176.000 0.129 0.000 0.980 288 Q CA 1.517 57.405 55.803 0.141 0.000 0.840 288 Q CB -0.188 28.665 28.738 0.192 0.000 0.898 288 Q HN 0.418 nan 8.270 nan 0.000 0.424 289 A N 0.417 123.305 122.820 0.114 0.000 1.933 289 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 289 A C 2.258 179.874 177.584 0.054 0.000 1.175 289 A CA 1.502 53.599 52.037 0.099 0.000 0.628 289 A CB -1.191 17.895 19.000 0.143 0.000 0.814 289 A HN 0.613 nan 8.150 nan 0.000 0.444 290 G N 0.072 108.903 108.800 0.053 0.000 2.422 290 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.218 290 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.218 290 G C 1.228 176.160 174.900 0.053 0.000 1.146 290 G CA 1.017 46.135 45.100 0.030 0.000 0.769 290 G HN 0.538 nan 8.290 nan 0.000 0.547 291 N N 1.135 119.948 118.700 0.188 0.000 2.550 291 N HA -0.025 4.713 4.740 -0.002 0.000 0.186 291 N C 2.198 177.820 175.510 0.186 0.000 1.110 291 N CA 0.842 54.111 53.050 0.364 0.000 0.912 291 N CB -0.401 38.383 38.487 0.495 0.000 0.968 291 N HN 0.312 nan 8.380 nan 0.000 0.448 292 G N 1.538 110.360 108.800 0.037 0.000 2.418 292 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.217 292 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.217 292 G C 1.447 176.233 174.900 -0.190 0.000 1.158 292 G CA 0.273 45.337 45.100 -0.061 0.000 0.771 292 G HN 0.186 nan 8.290 nan 0.000 0.545 293 I N 0.480 120.860 120.570 -0.317 0.000 2.163 293 I HA -0.119 4.050 4.170 -0.002 0.000 0.243 293 I C 2.528 178.314 176.117 -0.551 0.000 1.085 293 I CA 1.150 62.150 61.300 -0.500 0.000 1.347 293 I CB -1.186 36.385 38.000 -0.716 0.000 1.044 293 I HN 0.088 nan 8.210 nan 0.000 0.408 294 F N 1.003 120.933 119.950 -0.033 0.000 2.234 294 F HA 0.030 4.556 4.527 -0.002 0.000 0.296 294 F C 2.607 178.288 175.800 -0.200 0.000 1.089 294 F CA 0.881 58.809 58.000 -0.120 0.000 1.343 294 F CB -1.270 37.637 39.000 -0.155 0.000 1.040 294 F HN -0.006 nan 8.300 nan 0.000 0.498 295 A N 0.004 122.791 122.820 -0.055 0.000 1.898 295 A HA -0.159 4.159 4.320 -0.002 0.000 0.216 295 A C 2.249 179.782 177.584 -0.085 0.000 1.181 295 A CA 1.515 53.506 52.037 -0.076 0.000 0.620 295 A CB -0.507 18.497 19.000 0.007 0.000 0.819 295 A HN 0.184 nan 8.150 nan 0.000 0.442 296 R N -0.454 119.958 120.500 -0.146 0.000 2.090 296 R HA 0.000 4.339 4.340 -0.002 0.000 0.228 296 R C 2.385 178.647 176.300 -0.064 0.000 1.110 296 R CA 1.452 57.449 56.100 -0.173 0.000 0.973 296 R CB -0.470 29.602 30.300 -0.381 0.000 0.869 296 R HN 0.701 nan 8.270 nan 0.000 0.440 297 Q N -0.590 119.172 119.800 -0.064 0.000 2.061 297 Q HA -0.160 4.178 4.340 -0.002 0.000 0.204 297 Q C 2.059 178.067 176.000 0.013 0.000 0.984 297 Q CA 1.805 57.604 55.803 -0.007 0.000 0.846 297 Q CB -0.210 28.536 28.738 0.014 0.000 0.902 297 Q HN 0.406 nan 8.270 nan 0.000 0.421 298 A N 0.498 123.315 122.820 -0.005 0.000 1.908 298 A HA -0.200 4.118 4.320 -0.002 0.000 0.218 298 A C 1.990 179.587 177.584 0.021 0.000 1.181 298 A CA 1.236 53.272 52.037 -0.003 0.000 0.627 298 A CB -0.587 18.389 19.000 -0.042 0.000 0.818 298 A HN 0.321 nan 8.150 nan 0.000 0.445 299 L N -0.559 120.680 121.223 0.027 0.000 2.093 299 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 299 L C 2.373 179.285 176.870 0.069 0.000 1.085 299 L CA 1.327 56.200 54.840 0.055 0.000 0.755 299 L CB -0.322 41.780 42.059 0.071 0.000 0.904 299 L HN 0.397 nan 8.230 nan 0.000 0.435 300 L N -1.492 119.777 121.223 0.076 0.000 2.093 300 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 300 L C 2.555 179.465 176.870 0.066 0.000 1.085 300 L CA 1.004 55.891 54.840 0.078 0.000 0.755 300 L CB -0.727 41.386 42.059 0.088 0.000 0.904 300 L HN 0.309 nan 8.230 nan 0.000 0.435 301 A N 0.325 123.181 122.820 0.060 0.000 1.854 301 A HA -0.118 4.200 4.320 -0.002 0.000 0.214 301 A C 2.198 179.831 177.584 0.082 0.000 1.192 301 A CA 1.109 53.183 52.037 0.062 0.000 0.611 301 A CB -0.661 18.367 19.000 0.046 0.000 0.832 301 A HN 0.316 nan 8.150 nan 0.000 0.442 302 L N -0.374 120.896 121.223 0.078 0.000 2.042 302 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 302 L C 2.485 179.443 176.870 0.146 0.000 1.076 302 L CA 1.081 55.984 54.840 0.104 0.000 0.749 302 L CB -0.716 41.391 42.059 0.079 0.000 0.893 302 L HN 0.230 nan 8.230 nan 0.000 0.432 303 V N 0.065 120.029 119.914 0.084 0.000 2.358 303 V HA -0.232 3.886 4.120 -0.002 0.000 0.246 303 V C 2.103 178.191 176.094 -0.010 0.000 1.047 303 V CA 1.587 63.891 62.300 0.007 0.000 1.035 303 V CB -0.242 31.573 31.823 -0.013 0.000 0.658 303 V HN 0.376 nan 8.190 nan 0.000 0.452 304 L N -0.781 120.493 121.223 0.085 0.000 2.585 304 L HA 0.221 4.560 4.340 -0.002 0.000 0.226 304 L C 0.612 177.660 176.870 0.298 0.000 1.113 304 L CA 0.285 55.200 54.840 0.126 0.000 0.876 304 L CB -0.093 42.012 42.059 0.076 0.000 1.072 304 L HN 0.306 nan 8.230 nan 0.000 0.468 305 N N -0.019 118.876 118.700 0.326 0.000 2.314 305 N HA 0.262 5.001 4.740 -0.002 0.000 0.294 305 N C 0.358 175.856 175.510 -0.020 0.000 1.029 305 N CA -0.443 52.709 53.050 0.169 0.000 0.845 305 N CB 2.008 40.536 38.487 0.068 0.000 1.321 305 N HN 0.020 nan 8.380 nan 0.000 0.481 306 R N 0.522 120.723 120.500 -0.499 0.000 2.066 306 R HA -0.000 4.338 4.340 -0.002 0.000 0.232 306 R C -0.450 175.619 176.300 -0.385 0.000 1.131 306 R CA 1.030 56.544 56.100 -0.976 0.000 0.955 306 R CB 0.028 29.861 30.300 -0.777 0.000 0.851 306 R HN 0.563 nan 8.270 nan 0.000 0.432 307 D N 0.318 120.592 120.400 -0.210 0.000 2.863 307 D HA 0.219 4.857 4.640 -0.002 0.000 0.245 307 D C -1.414 174.850 176.300 -0.059 0.000 1.211 307 D CA -0.574 53.362 54.000 -0.107 0.000 0.888 307 D CB 2.363 43.108 40.800 -0.092 0.000 1.483 307 D HN -0.144 nan 8.370 nan 0.000 0.533 308 L N 2.143 123.350 121.223 -0.027 0.000 2.319 308 L HA 0.387 4.726 4.340 -0.002 0.000 0.281 308 L C -1.114 175.751 176.870 -0.008 0.000 1.005 308 L CA -0.853 53.981 54.840 -0.010 0.000 0.828 308 L CB 1.622 43.685 42.059 0.007 0.000 1.227 308 L HN 0.209 nan 8.230 nan 0.000 0.415 309 V N 6.682 126.590 119.914 -0.009 0.000 2.220 309 V HA 0.407 4.525 4.120 -0.002 0.000 0.265 309 V C 0.185 176.277 176.094 -0.003 0.000 1.078 309 V CA -0.540 61.756 62.300 -0.007 0.000 0.872 309 V CB 0.046 31.863 31.823 -0.009 0.000 1.121 309 V HN 0.751 nan 8.190 nan 0.000 0.460 310 L N 0.000 121.223 121.223 -0.001 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.840 54.840 0.000 0.000 0.813 310 L CB 0.000 42.060 42.059 0.002 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502