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 8at1_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD 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 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 N N 2.872 121.563 118.700 -0.015 0.000 2.489 2 N HA 0.729 5.469 4.740 -0.000 0.000 0.284 2 N C -1.314 174.242 175.510 0.077 0.000 1.158 2 N CA -1.402 51.666 53.050 0.030 0.000 0.965 2 N CB 1.174 39.682 38.487 0.035 0.000 1.195 2 N HN 0.202 nan 8.380 nan 0.000 0.506 3 P HA -0.093 nan 4.420 nan 0.000 0.219 3 P C 0.795 178.141 177.300 0.077 0.000 1.150 3 P CA 1.166 64.305 63.100 0.065 0.000 0.814 3 P CB 0.243 31.971 31.700 0.047 0.000 0.787 4 L N -2.043 119.232 121.223 0.087 0.000 2.591 4 L HA 0.119 4.459 4.340 -0.000 0.000 0.228 4 L C 1.161 178.086 176.870 0.091 0.000 1.133 4 L CA -0.523 54.363 54.840 0.076 0.000 0.880 4 L CB -0.842 41.261 42.059 0.073 0.000 1.033 4 L HN -0.049 nan 8.230 nan 0.000 0.450 5 Y N 2.802 123.101 120.300 -0.001 0.000 2.721 5 Y HA -0.134 4.416 4.550 -0.000 0.000 0.329 5 Y C 0.893 176.775 175.900 -0.029 0.000 1.211 5 Y CA 0.151 58.246 58.100 -0.008 0.000 1.512 5 Y CB 0.328 38.786 38.460 -0.004 0.000 1.249 5 Y HN 0.222 nan 8.280 nan 0.000 0.549 6 Q N 1.783 121.277 119.800 -0.510 0.000 2.416 6 Q HA -0.248 4.092 4.340 -0.000 0.000 0.235 6 Q C -0.615 175.177 176.000 -0.347 0.000 0.773 6 Q CA 1.011 56.511 55.803 -0.505 0.000 1.286 6 Q CB -1.226 27.121 28.738 -0.651 0.000 1.556 6 Q HN 0.631 nan 8.270 nan 0.000 0.650 7 K N 1.113 121.384 120.400 -0.214 0.000 2.154 7 K HA 0.306 4.626 4.320 -0.000 0.000 0.264 7 K C 0.259 176.757 176.600 -0.170 0.000 1.008 7 K CA -0.412 55.765 56.287 -0.183 0.000 0.937 7 K CB 0.487 32.955 32.500 -0.054 0.000 1.002 7 K HN 0.099 nan 8.250 nan 0.000 0.469 8 H N 1.915 120.971 119.070 -0.025 0.000 2.610 8 H HA 0.206 4.762 4.556 -0.000 0.000 0.336 8 H C 0.000 175.333 175.328 0.007 0.000 1.087 8 H CA -0.135 55.904 56.048 -0.015 0.000 1.405 8 H CB 0.703 30.451 29.762 -0.023 0.000 1.460 8 H HN 0.205 nan 8.280 nan 0.000 0.538 9 I N 5.637 126.294 120.570 0.145 0.000 2.460 9 I HA 0.098 4.268 4.170 -0.000 0.000 0.277 9 I C 0.982 177.160 176.117 0.102 0.000 1.057 9 I CA 0.134 61.502 61.300 0.112 0.000 1.179 9 I CB 0.335 38.407 38.000 0.120 0.000 1.329 9 I HN 0.581 nan 8.210 nan 0.000 0.478 10 I N 2.140 122.760 120.570 0.083 0.000 3.443 10 I HA 0.097 4.267 4.170 -0.000 0.000 0.277 10 I C 0.926 177.080 176.117 0.062 0.000 1.169 10 I CA 0.557 61.891 61.300 0.056 0.000 1.419 10 I CB 0.590 38.602 38.000 0.020 0.000 1.331 10 I HN 0.423 nan 8.210 nan 0.000 0.458 11 S N 0.082 115.816 115.700 0.057 0.000 2.536 11 S HA 0.422 4.892 4.470 -0.000 0.000 0.287 11 S C 0.780 175.418 174.600 0.064 0.000 1.101 11 S CA -0.660 57.573 58.200 0.056 0.000 0.950 11 S CB 1.408 64.624 63.200 0.025 0.000 1.056 11 S HN 0.067 nan 8.310 nan 0.000 0.481 12 I N 3.620 124.235 120.570 0.074 0.000 2.315 12 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 12 I C 2.235 178.384 176.117 0.053 0.000 1.117 12 I CA 1.035 62.379 61.300 0.074 0.000 1.404 12 I CB -1.221 36.831 38.000 0.086 0.000 1.071 12 I HN 0.721 nan 8.210 nan 0.000 0.419 13 N N 1.335 120.058 118.700 0.038 0.000 2.096 13 N HA -0.231 4.509 4.740 -0.000 0.000 0.195 13 N C 1.055 176.575 175.510 0.016 0.000 1.017 13 N CA 1.744 54.805 53.050 0.019 0.000 0.870 13 N CB -0.211 38.277 38.487 0.001 0.000 1.024 13 N HN 0.420 nan 8.380 nan 0.000 0.434 14 D N 0.163 120.576 120.400 0.022 0.000 2.371 14 D HA -0.002 4.638 4.640 -0.000 0.000 0.221 14 D C 0.462 176.778 176.300 0.027 0.000 0.986 14 D CA 0.353 54.365 54.000 0.021 0.000 0.899 14 D CB 0.279 41.096 40.800 0.028 0.000 0.902 14 D HN 0.135 nan 8.370 nan 0.000 0.530 15 L N 0.617 121.860 121.223 0.035 0.000 2.334 15 L HA 0.335 4.675 4.340 -0.000 0.000 0.270 15 L C 0.847 177.731 176.870 0.024 0.000 1.018 15 L CA -0.584 54.279 54.840 0.039 0.000 0.811 15 L CB 1.615 43.709 42.059 0.059 0.000 1.271 15 L HN -0.128 nan 8.230 nan 0.000 0.443 16 S N 1.137 116.848 115.700 0.018 0.000 2.739 16 S HA 0.495 4.965 4.470 -0.000 0.000 0.306 16 S C 0.965 175.553 174.600 -0.020 0.000 1.115 16 S CA -0.710 57.483 58.200 -0.011 0.000 0.985 16 S CB 2.016 65.209 63.200 -0.011 0.000 1.133 16 S HN 0.607 nan 8.310 nan 0.000 0.541 17 R N 0.443 120.886 120.500 -0.094 0.000 2.105 17 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 17 R C 0.920 177.212 176.300 -0.014 0.000 1.135 17 R CA 2.152 58.155 56.100 -0.163 0.000 0.967 17 R CB -0.661 29.439 30.300 -0.334 0.000 0.861 17 R HN 0.769 nan 8.270 nan 0.000 0.442 18 D N 0.272 120.669 120.400 -0.004 0.000 2.123 18 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 18 D C 1.278 177.611 176.300 0.055 0.000 0.976 18 D CA 1.007 55.027 54.000 0.032 0.000 0.831 18 D CB -0.191 40.620 40.800 0.019 0.000 0.974 18 D HN 0.276 nan 8.370 nan 0.000 0.469 19 D N 1.127 121.556 120.400 0.050 0.000 2.123 19 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 19 D C 2.438 178.790 176.300 0.086 0.000 0.992 19 D CA 0.497 54.535 54.000 0.062 0.000 0.833 19 D CB -0.400 40.434 40.800 0.055 0.000 0.954 19 D HN 0.248 nan 8.370 nan 0.000 0.455 20 L N 0.296 121.584 121.223 0.108 0.000 2.027 20 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 20 L C 2.067 179.037 176.870 0.166 0.000 1.074 20 L CA 1.049 55.981 54.840 0.152 0.000 0.745 20 L CB -0.503 41.687 42.059 0.219 0.000 0.898 20 L HN -0.015 nan 8.230 nan 0.000 0.433 21 N N -0.137 118.670 118.700 0.179 0.000 2.289 21 N HA -0.201 4.539 4.740 -0.000 0.000 0.184 21 N C 1.720 177.302 175.510 0.121 0.000 1.016 21 N CA 0.615 53.766 53.050 0.169 0.000 0.872 21 N CB 0.003 38.593 38.487 0.172 0.000 0.973 21 N HN 0.139 nan 8.380 nan 0.000 0.433 22 L N 0.296 121.577 121.223 0.097 0.000 2.141 22 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 22 L C 1.667 178.582 176.870 0.075 0.000 1.094 22 L CA 1.276 56.163 54.840 0.078 0.000 0.763 22 L CB -0.237 41.861 42.059 0.065 0.000 0.908 22 L HN -0.045 nan 8.230 nan 0.000 0.437 23 V N -0.300 119.661 119.914 0.080 0.000 2.453 23 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 23 V C 2.504 178.631 176.094 0.056 0.000 1.048 23 V CA 1.711 64.047 62.300 0.060 0.000 1.049 23 V CB -0.547 31.312 31.823 0.061 0.000 0.672 23 V HN 0.424 nan 8.190 nan 0.000 0.457 24 L N 0.313 121.602 121.223 0.109 0.000 2.093 24 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 24 L C 2.790 179.760 176.870 0.166 0.000 1.085 24 L CA 1.495 56.442 54.840 0.177 0.000 0.755 24 L CB -0.971 41.230 42.059 0.238 0.000 0.904 24 L HN 0.358 nan 8.230 nan 0.000 0.435 25 A N 0.094 122.986 122.820 0.121 0.000 1.908 25 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 25 A C 2.378 180.005 177.584 0.071 0.000 1.181 25 A CA 2.405 54.499 52.037 0.096 0.000 0.627 25 A CB -0.889 18.157 19.000 0.077 0.000 0.818 25 A HN 0.390 nan 8.150 nan 0.000 0.445 26 T N 0.131 114.716 114.554 0.052 0.000 2.821 26 T HA 0.070 4.420 4.350 -0.000 0.000 0.267 26 T C 2.218 176.921 174.700 0.005 0.000 1.046 26 T CA 1.326 63.444 62.100 0.030 0.000 1.139 26 T CB -0.395 68.491 68.868 0.030 0.000 0.871 26 T HN 0.590 nan 8.240 nan 0.000 0.454 27 A N 1.690 124.488 122.820 -0.038 0.000 1.877 27 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 27 A C 2.658 180.184 177.584 -0.097 0.000 1.186 27 A CA 1.835 53.766 52.037 -0.176 0.000 0.620 27 A CB -1.175 17.490 19.000 -0.557 0.000 0.822 27 A HN 0.500 nan 8.150 nan 0.000 0.443 28 A N -0.674 122.210 122.820 0.106 0.000 1.972 28 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 28 A C 2.111 179.713 177.584 0.031 0.000 1.169 28 A CA 1.843 53.990 52.037 0.184 0.000 0.635 28 A CB -0.358 18.779 19.000 0.228 0.000 0.810 28 A HN 0.559 nan 8.150 nan 0.000 0.446 29 K N -0.579 119.834 120.400 0.022 0.000 1.973 29 K HA 0.025 4.345 4.320 -0.000 0.000 0.210 29 K C 1.788 178.377 176.600 -0.019 0.000 1.045 29 K CA 1.352 57.642 56.287 0.004 0.000 0.937 29 K CB -0.396 32.114 32.500 0.017 0.000 0.721 29 K HN 0.412 nan 8.250 nan 0.000 0.438 30 L N 1.396 122.615 121.223 -0.007 0.000 2.263 30 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 30 L C 2.452 179.296 176.870 -0.043 0.000 1.111 30 L CA 1.212 56.060 54.840 0.014 0.000 0.773 30 L CB -0.254 41.844 42.059 0.066 0.000 0.906 30 L HN 0.189 nan 8.230 nan 0.000 0.439 31 K N 0.057 120.324 120.400 -0.221 0.000 2.155 31 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 31 K C 1.982 178.404 176.600 -0.295 0.000 1.052 31 K CA 1.118 57.045 56.287 -0.600 0.000 0.948 31 K CB 0.025 32.030 32.500 -0.824 0.000 0.728 31 K HN 0.280 nan 8.250 nan 0.000 0.448 32 A N 0.299 123.031 122.820 -0.147 0.000 2.081 32 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 32 A C 0.546 178.104 177.584 -0.043 0.000 1.158 32 A CA 0.324 52.313 52.037 -0.078 0.000 0.724 32 A CB 0.111 19.083 19.000 -0.046 0.000 0.826 32 A HN 0.328 nan 8.150 nan 0.000 0.463 33 N N 0.181 118.863 118.700 -0.030 0.000 2.629 33 N HA 0.263 5.003 4.740 -0.000 0.000 0.277 33 N C -3.465 172.053 175.510 0.014 0.000 1.188 33 N CA -0.910 52.137 53.050 -0.004 0.000 0.835 33 N CB 1.559 40.045 38.487 -0.002 0.000 1.420 33 N HN -0.112 nan 8.380 nan 0.000 0.542 34 P HA 0.125 nan 4.420 nan 0.000 0.269 34 P C -0.790 176.532 177.300 0.037 0.000 1.209 34 P CA 0.001 63.130 63.100 0.048 0.000 0.776 34 P CB 0.635 32.368 31.700 0.056 0.000 0.876 35 Q N 2.803 122.629 119.800 0.042 0.000 2.932 35 Q HA 0.214 4.554 4.340 -0.000 0.000 0.248 35 Q C -2.128 173.891 176.000 0.031 0.000 0.982 35 Q CA -1.454 54.368 55.803 0.031 0.000 0.730 35 Q CB 1.367 30.123 28.738 0.031 0.000 1.249 35 Q HN 0.329 nan 8.270 nan 0.000 0.476 36 P HA 0.059 nan 4.420 nan 0.000 0.249 36 P C 0.066 177.376 177.300 0.017 0.000 1.241 36 P CA 0.613 63.730 63.100 0.028 0.000 0.781 36 P CB 0.499 32.214 31.700 0.025 0.000 1.088 37 E N -1.897 118.307 120.200 0.007 0.000 2.948 37 E HA 0.189 4.539 4.350 -0.000 0.000 0.186 37 E C 1.078 177.672 176.600 -0.010 0.000 0.951 37 E CA -0.118 56.274 56.400 -0.013 0.000 1.308 37 E CB -0.227 29.454 29.700 -0.031 0.000 1.037 37 E HN 0.048 nan 8.360 nan 0.000 0.469 38 L N 0.353 121.582 121.223 0.010 0.000 2.042 38 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 38 L C 1.109 177.992 176.870 0.022 0.000 1.076 38 L CA 1.461 56.311 54.840 0.018 0.000 0.749 38 L CB 0.208 42.285 42.059 0.029 0.000 0.893 38 L HN 0.270 nan 8.230 nan 0.000 0.432 39 L N -0.202 121.037 121.223 0.026 0.000 2.928 39 L HA 0.127 4.467 4.340 -0.000 0.000 0.246 39 L C 0.560 177.446 176.870 0.026 0.000 1.239 39 L CA -0.252 54.610 54.840 0.037 0.000 1.035 39 L CB 0.013 42.100 42.059 0.047 0.000 1.360 39 L HN 0.064 nan 8.230 nan 0.000 0.529 40 K N 0.880 121.268 120.400 -0.020 0.000 2.484 40 K HA -0.074 4.246 4.320 -0.000 0.000 0.280 40 K C 0.145 176.714 176.600 -0.052 0.000 1.013 40 K CA 0.592 56.816 56.287 -0.105 0.000 1.029 40 K CB 0.096 32.466 32.500 -0.216 0.000 0.902 40 K HN 0.396 nan 8.250 nan 0.000 0.481 41 H N 0.322 119.416 119.070 0.039 0.000 3.428 41 H HA -0.141 4.415 4.556 -0.000 0.000 0.204 41 H C -0.571 174.781 175.328 0.038 0.000 1.078 41 H CA 0.858 56.928 56.048 0.037 0.000 1.183 41 H CB -0.452 29.330 29.762 0.033 0.000 1.132 41 H HN 0.523 nan 8.280 nan 0.000 0.323 42 K N 1.611 122.093 120.400 0.136 0.000 2.156 42 K HA 0.494 4.814 4.320 -0.000 0.000 0.271 42 K C -0.042 176.605 176.600 0.077 0.000 0.995 42 K CA -0.486 55.859 56.287 0.096 0.000 0.890 42 K CB 2.690 35.236 32.500 0.077 0.000 1.073 42 K HN -0.100 nan 8.250 nan 0.000 0.454 43 V N 4.814 124.768 119.914 0.067 0.000 2.435 43 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 43 V C 0.150 176.268 176.094 0.041 0.000 1.030 43 V CA -0.804 61.528 62.300 0.054 0.000 0.881 43 V CB 1.178 33.036 31.823 0.059 0.000 0.983 43 V HN 0.603 nan 8.190 nan 0.000 0.445 44 I N 3.217 123.798 120.570 0.018 0.000 2.530 44 I HA 0.726 4.895 4.170 -0.000 0.000 0.297 44 I C 0.235 176.337 176.117 -0.024 0.000 1.011 44 I CA -0.762 60.535 61.300 -0.006 0.000 1.107 44 I CB 2.029 40.018 38.000 -0.018 0.000 1.285 44 I HN 0.659 nan 8.210 nan 0.000 0.436 45 A N 3.653 126.447 122.820 -0.043 0.000 2.260 45 A HA 0.520 4.840 4.320 -0.000 0.000 0.308 45 A C -0.121 177.379 177.584 -0.139 0.000 1.254 45 A CA -0.323 51.670 52.037 -0.073 0.000 0.874 45 A CB 0.904 19.867 19.000 -0.063 0.000 1.153 45 A HN 0.607 nan 8.150 nan 0.000 0.527 46 S N 2.167 117.779 115.700 -0.146 0.000 2.512 46 S HA 0.347 4.817 4.470 -0.000 0.000 0.291 46 S C -0.621 173.823 174.600 -0.261 0.000 1.151 46 S CA -0.442 57.698 58.200 -0.100 0.000 1.120 46 S CB -0.658 62.537 63.200 -0.008 0.000 1.029 46 S HN 0.703 nan 8.310 nan 0.000 0.485 47 C N 6.231 125.237 119.300 -0.490 0.000 2.176 47 C HA 0.504 4.964 4.460 -0.000 0.000 0.329 47 C C -0.476 174.000 174.990 -0.856 0.000 1.113 47 C CA -0.763 57.618 59.018 -1.062 0.000 1.562 47 C CB -1.909 25.361 27.740 -0.784 0.000 2.040 47 C HN 0.778 nan 8.230 nan 0.000 0.460 48 F N 2.635 122.194 119.950 -0.651 0.000 2.375 48 F HA 0.404 4.931 4.527 -0.000 0.000 0.361 48 F C 0.445 176.224 175.800 -0.034 0.000 1.117 48 F CA -0.885 57.003 58.000 -0.187 0.000 1.037 48 F CB 0.612 39.557 39.000 -0.092 0.000 1.192 48 F HN 0.532 nan 8.300 nan 0.000 0.452 49 F N 1.017 121.061 119.950 0.157 0.000 2.660 49 F HA 0.227 4.753 4.527 -0.000 0.000 0.302 49 F C 0.535 176.347 175.800 0.020 0.000 1.103 49 F CA -0.067 58.013 58.000 0.134 0.000 1.340 49 F CB 0.152 39.168 39.000 0.027 0.000 1.048 49 F HN 0.360 nan 8.300 nan 0.000 0.551 50 E N 0.368 120.705 120.200 0.228 0.000 2.363 50 E HA 0.582 4.932 4.350 -0.000 0.000 0.281 50 E C -0.886 175.846 176.600 0.221 0.000 0.953 50 E CA -0.952 55.540 56.400 0.153 0.000 0.778 50 E CB 1.626 31.375 29.700 0.082 0.000 1.220 50 E HN -0.010 nan 8.360 nan 0.000 0.431 51 A N 2.300 125.209 122.820 0.148 0.000 2.603 51 A HA 0.334 4.654 4.320 -0.000 0.000 0.235 51 A C -0.003 177.666 177.584 0.141 0.000 1.035 51 A CA 1.202 53.313 52.037 0.123 0.000 0.755 51 A CB 0.228 19.271 19.000 0.072 0.000 0.954 51 A HN 0.418 nan 8.150 nan 0.000 0.511 52 S N 0.706 116.452 115.700 0.077 0.000 2.543 52 S HA 0.609 5.079 4.470 -0.000 0.000 0.274 52 S C 0.411 174.987 174.600 -0.039 0.000 1.149 52 S CA 0.122 58.347 58.200 0.041 0.000 0.866 52 S CB 1.342 64.582 63.200 0.067 0.000 1.111 52 S HN 0.796 nan 8.310 nan 0.000 0.457 53 T N 3.343 117.891 114.554 -0.009 0.000 3.205 53 T HA 0.219 4.569 4.350 -0.000 0.000 0.238 53 T C 1.768 176.456 174.700 -0.020 0.000 0.974 53 T CA 0.136 62.220 62.100 -0.025 0.000 1.246 53 T CB -0.225 68.645 68.868 0.002 0.000 1.007 53 T HN 0.530 nan 8.240 nan 0.000 0.414 54 R N 1.086 121.604 120.500 0.031 0.000 2.064 54 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 54 R C 2.710 179.046 176.300 0.060 0.000 1.144 54 R CA 2.009 58.137 56.100 0.047 0.000 0.932 54 R CB -0.794 29.559 30.300 0.088 0.000 0.833 54 R HN 0.269 nan 8.270 nan 0.000 0.429 55 T N 0.652 115.293 114.554 0.146 0.000 2.684 55 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 55 T C 1.793 176.626 174.700 0.221 0.000 1.036 55 T CA 1.514 63.775 62.100 0.269 0.000 1.148 55 T CB -0.239 68.920 68.868 0.485 0.000 0.863 55 T HN 0.266 nan 8.240 nan 0.000 0.436 56 R N 0.606 121.006 120.500 -0.166 0.000 2.070 56 R HA 0.011 4.351 4.340 -0.000 0.000 0.233 56 R C 2.438 178.637 176.300 -0.168 0.000 1.137 56 R CA 1.270 57.056 56.100 -0.523 0.000 0.945 56 R CB -0.417 29.210 30.300 -1.120 0.000 0.845 56 R HN 0.354 nan 8.270 nan 0.000 0.430 57 L N 0.670 121.817 121.223 -0.126 0.000 2.156 57 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 57 L C 2.678 179.533 176.870 -0.025 0.000 1.095 57 L CA 1.309 56.112 54.840 -0.061 0.000 0.770 57 L CB -0.420 41.605 42.059 -0.057 0.000 0.914 57 L HN 0.384 nan 8.230 nan 0.000 0.439 58 S N -0.148 115.535 115.700 -0.028 0.000 2.356 58 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 58 S C 1.957 176.508 174.600 -0.081 0.000 1.032 58 S CA 0.969 59.122 58.200 -0.077 0.000 1.005 58 S CB -0.943 62.185 63.200 -0.119 0.000 0.867 58 S HN 0.276 nan 8.310 nan 0.000 0.449 59 F N 2.212 122.148 119.950 -0.024 0.000 2.069 59 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 59 F C 3.156 178.924 175.800 -0.054 0.000 1.113 59 F CA 1.919 59.913 58.000 -0.009 0.000 1.214 59 F CB -0.367 38.668 39.000 0.057 0.000 0.978 59 F HN 0.231 nan 8.300 nan 0.000 0.474 60 Q N -0.804 119.082 119.800 0.144 0.000 2.124 60 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 60 Q C 2.059 178.039 176.000 -0.033 0.000 0.977 60 Q CA 2.030 57.830 55.803 -0.004 0.000 0.850 60 Q CB -0.364 28.371 28.738 -0.006 0.000 0.901 60 Q HN 0.378 nan 8.270 nan 0.000 0.429 61 T N 0.121 114.693 114.554 0.031 0.000 2.737 61 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 61 T C 2.083 176.793 174.700 0.017 0.000 1.038 61 T CA 1.309 63.441 62.100 0.054 0.000 1.144 61 T CB -0.212 68.660 68.868 0.007 0.000 0.866 61 T HN 0.178 nan 8.240 nan 0.000 0.434 62 S N 1.329 117.009 115.700 -0.032 0.000 2.374 62 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 62 S C 2.110 176.713 174.600 0.005 0.000 1.037 62 S CA 1.367 59.544 58.200 -0.039 0.000 1.024 62 S CB -0.427 62.718 63.200 -0.091 0.000 0.861 62 S HN 0.423 nan 8.310 nan 0.000 0.456 63 M N 0.031 119.628 119.600 -0.005 0.000 2.117 63 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 63 M C 2.036 178.291 176.300 -0.075 0.000 1.065 63 M CA 1.632 56.902 55.300 -0.050 0.000 1.114 63 M CB -0.566 31.950 32.600 -0.140 0.000 1.361 63 M HN 0.409 nan 8.290 nan 0.000 0.408 64 H N -0.510 118.582 119.070 0.037 0.000 2.389 64 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 64 H C 2.181 177.520 175.328 0.018 0.000 1.081 64 H CA 0.888 56.950 56.048 0.023 0.000 1.345 64 H CB 0.157 29.928 29.762 0.014 0.000 1.393 64 H HN 0.228 nan 8.280 nan 0.000 0.520 65 R N 0.413 120.988 120.500 0.126 0.000 2.152 65 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 65 R C 1.562 177.901 176.300 0.065 0.000 1.117 65 R CA 0.818 56.966 56.100 0.081 0.000 0.981 65 R CB -0.080 30.255 30.300 0.058 0.000 0.870 65 R HN 0.382 nan 8.270 nan 0.000 0.451 66 L N -0.639 120.619 121.223 0.058 0.000 2.592 66 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 66 L C 1.128 178.023 176.870 0.042 0.000 1.127 66 L CA 0.426 55.294 54.840 0.047 0.000 0.884 66 L CB 0.317 42.403 42.059 0.045 0.000 1.065 66 L HN 0.405 nan 8.230 nan 0.000 0.457 67 G N -0.097 108.737 108.800 0.057 0.000 2.176 67 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 67 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 67 G C 0.400 175.335 174.900 0.058 0.000 0.986 67 G CA -0.023 45.107 45.100 0.049 0.000 0.643 67 G HN 0.452 nan 8.290 nan 0.000 0.522 68 A N -0.149 122.702 122.820 0.051 0.000 2.280 68 A HA 0.834 5.154 4.320 -0.000 0.000 0.268 68 A C 0.707 178.324 177.584 0.054 0.000 1.111 68 A CA 0.835 52.898 52.037 0.042 0.000 0.814 68 A CB 0.705 19.715 19.000 0.015 0.000 1.093 68 A HN 1.006 nan 8.150 nan 0.000 0.498 69 S N -1.346 114.385 115.700 0.052 0.000 2.578 69 S HA 0.612 5.082 4.470 -0.000 0.000 0.301 69 S C -0.684 173.924 174.600 0.014 0.000 1.091 69 S CA -0.493 57.751 58.200 0.072 0.000 1.032 69 S CB 1.568 64.819 63.200 0.084 0.000 1.064 69 S HN 0.604 nan 8.310 nan 0.000 0.508 70 V N 2.628 122.555 119.914 0.022 0.000 2.604 70 V HA 0.706 4.826 4.120 -0.000 0.000 0.305 70 V C -0.512 175.596 176.094 0.024 0.000 1.043 70 V CA -0.766 61.525 62.300 -0.014 0.000 0.888 70 V CB 1.564 33.349 31.823 -0.062 0.000 0.995 70 V HN 0.744 nan 8.190 nan 0.000 0.429 71 V N 1.104 121.024 119.914 0.010 0.000 2.789 71 V HA 1.132 5.252 4.120 -0.000 0.000 0.311 71 V C 0.123 176.212 176.094 -0.009 0.000 1.073 71 V CA 0.239 62.553 62.300 0.024 0.000 0.921 71 V CB 1.127 32.978 31.823 0.046 0.000 1.009 71 V HN 1.249 nan 8.190 nan 0.000 0.426 72 G N 2.592 111.391 108.800 -0.001 0.000 2.435 72 G HA2 0.717 4.677 3.960 -0.000 0.000 0.228 72 G HA3 0.717 4.677 3.960 -0.000 0.000 0.228 72 G C -1.520 173.393 174.900 0.021 0.000 1.198 72 G CA 0.067 45.096 45.100 -0.119 0.000 0.948 72 G HN 1.853 nan 8.290 nan 0.000 0.487 73 F N -1.883 118.048 119.950 -0.032 0.000 2.688 73 F HA 0.722 5.249 4.527 -0.000 0.000 0.308 73 F C 0.489 176.276 175.800 -0.021 0.000 1.117 73 F CA -0.482 57.489 58.000 -0.048 0.000 0.976 73 F CB 1.232 40.171 39.000 -0.101 0.000 1.291 73 F HN 0.306 nan 8.300 nan 0.000 0.439 74 S N -0.345 115.489 115.700 0.225 0.000 2.486 74 S HA 0.102 4.572 4.470 -0.000 0.000 0.220 74 S C -0.532 174.190 174.600 0.202 0.000 1.011 74 S CA 0.706 58.995 58.200 0.148 0.000 0.921 74 S CB -0.387 62.850 63.200 0.063 0.000 0.785 74 S HN 0.793 nan 8.310 nan 0.000 0.517 75 D N -0.182 120.348 120.400 0.216 0.000 2.886 75 D HA 0.146 4.786 4.640 -0.000 0.000 0.216 75 D C 0.193 176.489 176.300 -0.006 0.000 1.256 75 D CA -0.491 53.594 54.000 0.141 0.000 0.844 75 D CB 0.949 41.792 40.800 0.073 0.000 1.669 75 D HN -0.013 nan 8.370 nan 0.000 0.513 76 S N 0.490 116.145 115.700 -0.075 0.000 2.537 76 S HA -0.063 4.407 4.470 -0.000 0.000 0.240 76 S C 1.909 176.412 174.600 -0.162 0.000 0.981 76 S CA 0.637 58.673 58.200 -0.272 0.000 0.948 76 S CB -0.443 62.808 63.200 0.085 0.000 0.759 76 S HN 0.682 nan 8.310 nan 0.000 0.531 77 A N 2.741 125.514 122.820 -0.077 0.000 1.986 77 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 77 A C 2.089 179.632 177.584 -0.069 0.000 1.171 77 A CA 1.655 53.661 52.037 -0.050 0.000 0.640 77 A CB -0.530 18.456 19.000 -0.023 0.000 0.811 77 A HN 0.563 nan 8.150 nan 0.000 0.451 78 N N -0.613 118.025 118.700 -0.103 0.000 2.325 78 N HA 0.015 4.755 4.740 -0.000 0.000 0.182 78 N C 0.708 176.136 175.510 -0.136 0.000 1.088 78 N CA 0.948 53.941 53.050 -0.095 0.000 0.879 78 N CB -0.071 38.376 38.487 -0.067 0.000 0.983 78 N HN 0.662 nan 8.380 nan 0.000 0.471 79 T N -2.115 112.297 114.554 -0.237 0.000 2.788 79 T HA 0.209 4.559 4.350 -0.000 0.000 0.287 79 T C 1.366 175.994 174.700 -0.120 0.000 1.007 79 T CA -0.419 61.530 62.100 -0.252 0.000 1.005 79 T CB 1.121 69.704 68.868 -0.475 0.000 1.012 79 T HN -0.140 nan 8.240 nan 0.000 0.530 80 S N 0.244 115.901 115.700 -0.071 0.000 2.481 80 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 80 S C 1.800 176.381 174.600 -0.032 0.000 0.996 80 S CA 0.474 58.652 58.200 -0.037 0.000 0.942 80 S CB -0.689 62.502 63.200 -0.014 0.000 0.768 80 S HN 0.663 nan 8.310 nan 0.000 0.520 81 L N 1.386 122.590 121.223 -0.032 0.000 2.093 81 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 81 L C 2.097 178.958 176.870 -0.014 0.000 1.085 81 L CA 1.498 56.333 54.840 -0.008 0.000 0.755 81 L CB -0.693 41.394 42.059 0.047 0.000 0.904 81 L HN 0.355 nan 8.230 nan 0.000 0.435 82 G N -0.690 108.089 108.800 -0.035 0.000 2.411 82 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.213 82 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.213 82 G C 1.560 176.443 174.900 -0.029 0.000 1.166 82 G CA 0.177 45.260 45.100 -0.030 0.000 0.802 82 G HN 0.172 nan 8.290 nan 0.000 0.533 83 K N 0.380 120.758 120.400 -0.036 0.000 2.202 83 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 83 K C 1.584 178.171 176.600 -0.021 0.000 1.051 83 K CA 0.511 56.782 56.287 -0.027 0.000 0.977 83 K CB 0.226 32.709 32.500 -0.028 0.000 0.792 83 K HN 0.221 nan 8.250 nan 0.000 0.469 84 K N 0.128 120.515 120.400 -0.022 0.000 2.399 84 K HA 0.156 4.475 4.320 -0.000 0.000 0.204 84 K C 0.379 176.969 176.600 -0.018 0.000 1.023 84 K CA 0.304 56.581 56.287 -0.017 0.000 1.127 84 K CB 0.967 33.458 32.500 -0.014 0.000 0.856 84 K HN 0.221 nan 8.250 nan 0.000 0.514 85 G N 2.919 111.707 108.800 -0.020 0.000 2.225 85 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 85 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 85 G C -0.113 174.771 174.900 -0.027 0.000 1.024 85 G CA 0.550 45.636 45.100 -0.022 0.000 0.784 85 G HN 0.545 nan 8.290 nan 0.000 0.507 86 E N 0.762 120.946 120.200 -0.027 0.000 2.404 86 E HA 0.442 4.792 4.350 -0.000 0.000 0.261 86 E C 1.395 177.964 176.600 -0.051 0.000 1.074 86 E CA 0.159 56.538 56.400 -0.035 0.000 0.917 86 E CB 0.394 30.080 29.700 -0.024 0.000 0.965 86 E HN 0.452 nan 8.360 nan 0.000 0.433 87 T N 1.470 115.975 114.554 -0.082 0.000 2.788 87 T HA 0.046 4.396 4.350 -0.000 0.000 0.287 87 T C 1.100 175.716 174.700 -0.139 0.000 1.007 87 T CA -0.740 61.288 62.100 -0.120 0.000 1.005 87 T CB 0.835 69.601 68.868 -0.169 0.000 1.012 87 T HN 0.517 nan 8.240 nan 0.000 0.530 88 L N 1.483 122.595 121.223 -0.185 0.000 2.056 88 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 88 L C 2.771 179.480 176.870 -0.268 0.000 1.078 88 L CA 2.214 56.929 54.840 -0.209 0.000 0.749 88 L CB -1.617 40.254 42.059 -0.314 0.000 0.901 88 L HN 0.928 nan 8.230 nan 0.000 0.433 89 A N -0.730 121.820 122.820 -0.450 0.000 1.948 89 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 89 A C 1.983 179.193 177.584 -0.622 0.000 1.177 89 A CA 2.225 53.709 52.037 -0.921 0.000 0.636 89 A CB -0.857 17.389 19.000 -1.258 0.000 0.815 89 A HN 0.543 nan 8.150 nan 0.000 0.449 90 D N -1.459 118.737 120.400 -0.341 0.000 2.194 90 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 90 D C 2.042 178.282 176.300 -0.100 0.000 0.964 90 D CA 1.467 55.359 54.000 -0.180 0.000 0.846 90 D CB -0.421 40.306 40.800 -0.122 0.000 0.962 90 D HN 0.369 nan 8.370 nan 0.000 0.490 91 T N 1.112 115.626 114.554 -0.068 0.000 2.708 91 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 91 T C 1.864 176.576 174.700 0.019 0.000 1.037 91 T CA 0.571 62.684 62.100 0.023 0.000 1.146 91 T CB 0.013 68.955 68.868 0.124 0.000 0.865 91 T HN 0.083 nan 8.240 nan 0.000 0.435 92 I N 1.419 121.986 120.570 -0.006 0.000 2.252 92 I HA -0.073 4.096 4.170 -0.000 0.000 0.245 92 I C 2.618 178.734 176.117 -0.001 0.000 1.102 92 I CA 1.050 62.359 61.300 0.017 0.000 1.385 92 I CB -1.511 36.511 38.000 0.038 0.000 1.064 92 I HN 0.172 nan 8.210 nan 0.000 0.414 93 S N 1.172 116.871 115.700 -0.001 0.000 2.374 93 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 93 S C 2.149 176.696 174.600 -0.089 0.000 1.037 93 S CA 1.886 60.090 58.200 0.007 0.000 1.024 93 S CB -0.468 62.749 63.200 0.029 0.000 0.861 93 S HN 0.502 nan 8.310 nan 0.000 0.456 94 V N -0.217 119.610 119.914 -0.144 0.000 2.535 94 V HA 0.089 4.209 4.120 -0.000 0.000 0.246 94 V C 1.891 177.605 176.094 -0.634 0.000 1.045 94 V CA 0.986 63.099 62.300 -0.311 0.000 1.058 94 V CB -0.890 30.809 31.823 -0.208 0.000 0.689 94 V HN 0.415 nan 8.190 nan 0.000 0.461 95 I N 2.649 122.986 120.570 -0.388 0.000 2.264 95 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 95 I C 2.894 178.850 176.117 -0.269 0.000 1.111 95 I CA 2.047 63.148 61.300 -0.333 0.000 1.382 95 I CB -0.386 37.591 38.000 -0.038 0.000 1.060 95 I HN 0.582 nan 8.210 nan 0.000 0.418 96 S N -0.150 115.448 115.700 -0.170 0.000 2.423 96 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 96 S C 1.990 176.528 174.600 -0.103 0.000 1.014 96 S CA 1.328 59.478 58.200 -0.084 0.000 0.965 96 S CB -1.086 62.097 63.200 -0.028 0.000 0.785 96 S HN 0.590 nan 8.310 nan 0.000 0.495 97 T N -2.049 112.383 114.554 -0.204 0.000 3.163 97 T HA 0.071 4.421 4.350 -0.000 0.000 0.260 97 T C 1.062 175.809 174.700 0.078 0.000 1.156 97 T CA 0.347 62.393 62.100 -0.090 0.000 1.072 97 T CB -0.544 68.271 68.868 -0.088 0.000 0.937 97 T HN 0.493 nan 8.240 nan 0.000 0.528 98 Y N 1.099 121.416 120.300 0.028 0.000 2.558 98 Y HA 0.473 5.023 4.550 -0.000 0.000 0.273 98 Y C 1.284 177.197 175.900 0.021 0.000 1.100 98 Y CA -1.170 56.945 58.100 0.025 0.000 1.276 98 Y CB -0.125 38.352 38.460 0.028 0.000 1.196 98 Y HN 0.332 nan 8.280 nan 0.000 0.527 99 V N -2.966 117.044 119.914 0.161 0.000 3.155 99 V HA 0.561 4.681 4.120 -0.000 0.000 0.313 99 V C 0.079 176.208 176.094 0.058 0.000 1.162 99 V CA -0.741 61.619 62.300 0.101 0.000 1.048 99 V CB 2.245 34.118 31.823 0.084 0.000 1.092 99 V HN -0.139 nan 8.190 nan 0.000 0.447 100 D N 0.699 121.126 120.400 0.046 0.000 2.355 100 D HA 0.554 5.193 4.640 -0.000 0.000 0.206 100 D C 0.552 176.861 176.300 0.015 0.000 1.010 100 D CA 1.480 55.499 54.000 0.033 0.000 0.875 100 D CB 1.149 41.976 40.800 0.044 0.000 0.966 100 D HN 1.048 nan 8.370 nan 0.000 0.512 101 A N 0.176 123.001 122.820 0.009 0.000 2.589 101 A HA 0.625 4.945 4.320 -0.000 0.000 0.296 101 A C -1.531 176.037 177.584 -0.026 0.000 1.062 101 A CA -0.626 51.408 52.037 -0.005 0.000 0.686 101 A CB 1.083 20.080 19.000 -0.005 0.000 1.282 101 A HN -0.002 nan 8.150 nan 0.000 0.404 102 I N 1.590 122.138 120.570 -0.037 0.000 2.389 102 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 102 I C -0.765 175.270 176.117 -0.136 0.000 0.999 102 I CA -0.989 60.266 61.300 -0.075 0.000 1.129 102 I CB 1.900 39.874 38.000 -0.043 0.000 1.288 102 I HN 0.306 nan 8.210 nan 0.000 0.444 103 V N 7.729 127.506 119.914 -0.228 0.000 2.350 103 V HA 0.472 4.592 4.120 -0.000 0.000 0.276 103 V C 0.021 175.896 176.094 -0.366 0.000 1.028 103 V CA -0.351 61.726 62.300 -0.372 0.000 0.860 103 V CB 1.301 32.756 31.823 -0.613 0.000 0.990 103 V HN 0.749 nan 8.190 nan 0.000 0.453 104 M N 4.472 123.873 119.600 -0.333 0.000 2.518 104 M HA 0.825 5.305 4.480 -0.000 0.000 0.300 104 M C -0.920 175.118 176.300 -0.436 0.000 1.175 104 M CA -0.883 54.182 55.300 -0.393 0.000 0.890 104 M CB 2.402 34.944 32.600 -0.097 0.000 1.710 104 M HN 0.380 nan 8.290 nan 0.000 0.453 105 R N 1.193 121.304 120.500 -0.648 0.000 2.514 105 R HA 0.620 4.959 4.340 -0.000 0.000 0.301 105 R C -1.770 174.560 176.300 0.050 0.000 0.962 105 R CA -0.206 55.674 56.100 -0.367 0.000 0.882 105 R CB 1.174 31.178 30.300 -0.493 0.000 1.143 105 R HN 0.873 nan 8.270 nan 0.000 0.452 106 H N 4.914 123.975 119.070 -0.015 0.000 3.038 106 H HA 0.265 4.821 4.556 -0.000 0.000 0.362 106 H C -2.298 173.022 175.328 -0.014 0.000 1.167 106 H CA -1.972 54.083 56.048 0.012 0.000 1.197 106 H CB 2.870 32.560 29.762 -0.119 0.000 1.840 106 H HN 0.500 nan 8.280 nan 0.000 0.540 107 P HA -0.070 nan 4.420 nan 0.000 0.226 107 P C -0.048 177.278 177.300 0.043 0.000 1.153 107 P CA 0.701 63.741 63.100 -0.100 0.000 0.777 107 P CB 1.005 32.600 31.700 -0.174 0.000 0.794 108 Q N 0.184 120.126 119.800 0.236 0.000 2.235 108 Q HA 0.286 4.626 4.340 -0.000 0.000 0.256 108 Q C -0.482 175.588 176.000 0.117 0.000 0.951 108 Q CA -0.442 55.454 55.803 0.155 0.000 0.890 108 Q CB 1.059 29.878 28.738 0.135 0.000 1.279 108 Q HN -0.074 nan 8.270 nan 0.000 0.444 109 E N 0.121 120.359 120.200 0.063 0.000 2.313 109 E HA 0.482 4.832 4.350 -0.000 0.000 0.276 109 E C 0.478 177.075 176.600 -0.006 0.000 1.031 109 E CA 0.824 57.249 56.400 0.040 0.000 0.857 109 E CB 0.981 30.710 29.700 0.048 0.000 1.040 109 E HN 0.765 nan 8.360 nan 0.000 0.408 110 G N 1.810 110.594 108.800 -0.026 0.000 2.179 110 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 110 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 110 G C 1.093 175.929 174.900 -0.107 0.000 0.990 110 G CA 0.373 45.438 45.100 -0.059 0.000 0.646 110 G HN 0.634 nan 8.290 nan 0.000 0.517 111 A N 0.564 123.288 122.820 -0.160 0.000 1.902 111 A HA 0.375 4.695 4.320 -0.000 0.000 0.217 111 A C 2.845 180.296 177.584 -0.222 0.000 1.181 111 A CA 2.953 54.799 52.037 -0.319 0.000 0.623 111 A CB -0.941 17.697 19.000 -0.603 0.000 0.818 111 A HN 1.827 nan 8.150 nan 0.000 0.443 112 A N -0.017 122.717 122.820 -0.142 0.000 1.851 112 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 112 A C 2.231 179.744 177.584 -0.118 0.000 1.195 112 A CA 2.223 54.196 52.037 -0.107 0.000 0.622 112 A CB -0.608 18.353 19.000 -0.065 0.000 0.831 112 A HN 0.554 nan 8.150 nan 0.000 0.444 113 R N -0.510 119.930 120.500 -0.101 0.000 2.091 113 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 113 R C 2.116 178.357 176.300 -0.099 0.000 1.136 113 R CA 1.593 57.629 56.100 -0.107 0.000 0.959 113 R CB -0.454 29.799 30.300 -0.077 0.000 0.856 113 R HN 0.478 nan 8.270 nan 0.000 0.437 114 L N 0.503 121.682 121.223 -0.073 0.000 2.013 114 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 114 L C 2.106 179.018 176.870 0.070 0.000 1.073 114 L CA 2.529 57.366 54.840 -0.004 0.000 0.753 114 L CB -1.428 40.600 42.059 -0.052 0.000 0.890 114 L HN 0.411 nan 8.230 nan 0.000 0.432 115 A N -0.350 122.461 122.820 -0.015 0.000 1.933 115 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 115 A C 2.289 179.858 177.584 -0.025 0.000 1.175 115 A CA 2.406 54.455 52.037 0.020 0.000 0.628 115 A CB -1.130 17.838 19.000 -0.052 0.000 0.814 115 A HN 0.690 nan 8.150 nan 0.000 0.444 116 T N -1.819 112.615 114.554 -0.199 0.000 2.881 116 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 116 T C 1.300 175.860 174.700 -0.234 0.000 1.068 116 T CA 1.575 63.433 62.100 -0.402 0.000 1.131 116 T CB -0.453 67.951 68.868 -0.774 0.000 0.871 116 T HN 0.632 nan 8.240 nan 0.000 0.479 117 E N -0.313 119.752 120.200 -0.224 0.000 2.511 117 E HA 0.137 4.487 4.350 -0.000 0.000 0.196 117 E C 0.270 176.438 176.600 -0.722 0.000 1.066 117 E CA 0.418 56.565 56.400 -0.421 0.000 0.871 117 E CB -0.063 29.340 29.700 -0.495 0.000 0.863 117 E HN 0.675 nan 8.360 nan 0.000 0.520 118 F N -1.526 118.378 119.950 -0.075 0.000 2.915 118 F HA 0.066 4.593 4.527 -0.000 0.000 0.347 118 F C 1.793 177.564 175.800 -0.048 0.000 1.104 118 F CA -0.134 57.831 58.000 -0.058 0.000 1.126 118 F CB 0.754 39.717 39.000 -0.063 0.000 1.145 118 F HN -0.066 nan 8.300 nan 0.000 0.541 119 S N -0.913 114.818 115.700 0.051 0.000 2.562 119 S HA 0.441 4.911 4.470 -0.000 0.000 0.221 119 S C 1.633 176.257 174.600 0.040 0.000 0.975 119 S CA 0.483 58.715 58.200 0.052 0.000 0.918 119 S CB -0.302 62.934 63.200 0.060 0.000 0.772 119 S HN 0.569 nan 8.310 nan 0.000 0.531 120 G N 3.322 112.133 108.800 0.017 0.000 2.543 120 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.286 120 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.286 120 G C 0.105 175.016 174.900 0.018 0.000 1.153 120 G CA 0.225 45.328 45.100 0.004 0.000 0.968 120 G HN 0.753 nan 8.290 nan 0.000 0.544 121 N N 0.167 118.868 118.700 0.003 0.000 2.273 121 N HA 0.436 5.176 4.740 -0.000 0.000 0.231 121 N C -0.133 175.357 175.510 -0.033 0.000 1.134 121 N CA 0.377 53.412 53.050 -0.026 0.000 0.856 121 N CB 1.169 39.632 38.487 -0.040 0.000 1.068 121 N HN 0.571 nan 8.380 nan 0.000 0.510 122 V N 1.722 121.648 119.914 0.020 0.000 2.407 122 V HA 0.360 4.479 4.120 -0.000 0.000 0.278 122 V C -2.149 173.988 176.094 0.072 0.000 1.037 122 V CA -1.988 60.322 62.300 0.017 0.000 0.900 122 V CB 1.428 33.266 31.823 0.025 0.000 0.983 122 V HN 0.045 nan 8.190 nan 0.000 0.459 123 P HA 0.092 nan 4.420 nan 0.000 0.264 123 P C -0.684 176.717 177.300 0.168 0.000 1.193 123 P CA 0.161 63.279 63.100 0.030 0.000 0.763 123 P CB 0.485 32.143 31.700 -0.070 0.000 0.810 124 V N 5.425 125.554 119.914 0.358 0.000 2.417 124 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 124 V C 0.012 176.162 176.094 0.092 0.000 1.024 124 V CA -0.457 61.902 62.300 0.098 0.000 0.861 124 V CB 1.251 33.034 31.823 -0.067 0.000 0.985 124 V HN 0.301 nan 8.190 nan 0.000 0.436 125 L N 4.463 125.691 121.223 0.008 0.000 2.305 125 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 125 L C 0.161 177.020 176.870 -0.017 0.000 1.013 125 L CA -0.217 54.638 54.840 0.024 0.000 0.819 125 L CB 1.398 43.468 42.059 0.018 0.000 1.227 125 L HN 0.564 nan 8.230 nan 0.000 0.417 126 N N 2.094 120.818 118.700 0.040 0.000 2.420 126 N HA 0.282 5.022 4.740 -0.000 0.000 0.262 126 N C 0.532 176.095 175.510 0.089 0.000 1.144 126 N CA 0.228 53.295 53.050 0.029 0.000 0.952 126 N CB 1.632 40.147 38.487 0.047 0.000 1.081 126 N HN 0.714 nan 8.380 nan 0.000 0.480 127 A N 2.430 125.250 122.820 0.001 0.000 2.238 127 A HA 0.460 4.780 4.320 -0.000 0.000 0.210 127 A C 0.741 178.272 177.584 -0.089 0.000 1.179 127 A CA 0.548 52.632 52.037 0.078 0.000 0.827 127 A CB -0.442 18.532 19.000 -0.043 0.000 0.856 127 A HN 0.860 nan 8.150 nan 0.000 0.488 128 G N 0.691 109.424 108.800 -0.112 0.000 2.220 128 G HA2 0.377 4.337 3.960 -0.000 0.000 0.232 128 G HA3 0.377 4.337 3.960 -0.000 0.000 0.232 128 G C -1.860 173.010 174.900 -0.049 0.000 1.680 128 G CA -0.213 44.778 45.100 -0.181 0.000 0.922 128 G HN 0.349 nan 8.290 nan 0.000 0.723 129 D N 1.583 121.988 120.400 0.009 0.000 2.438 129 D HA 0.575 5.215 4.640 -0.000 0.000 0.257 129 D C 1.247 177.590 176.300 0.070 0.000 1.148 129 D CA 0.446 54.474 54.000 0.047 0.000 0.902 129 D CB 0.634 41.453 40.800 0.032 0.000 1.062 129 D HN 1.764 nan 8.370 nan 0.000 0.518 130 G N 2.932 111.772 108.800 0.066 0.000 2.596 130 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.304 130 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.304 130 G C 0.731 175.693 174.900 0.102 0.000 1.189 130 G CA 0.882 46.027 45.100 0.075 0.000 0.986 130 G HN 1.133 nan 8.290 nan 0.000 0.548 131 S N 0.740 116.536 115.700 0.160 0.000 2.575 131 S HA 0.319 4.789 4.470 -0.000 0.000 0.237 131 S C 1.143 175.916 174.600 0.288 0.000 0.975 131 S CA 0.911 59.249 58.200 0.229 0.000 0.960 131 S CB 0.624 64.042 63.200 0.364 0.000 0.822 131 S HN 0.807 nan 8.310 nan 0.000 0.472 132 N N 1.898 120.726 118.700 0.213 0.000 2.220 132 N HA 0.061 4.801 4.740 -0.000 0.000 0.193 132 N C 0.253 175.921 175.510 0.263 0.000 1.052 132 N CA 1.158 54.344 53.050 0.227 0.000 0.898 132 N CB 0.022 38.576 38.487 0.110 0.000 1.080 132 N HN 0.215 nan 8.380 nan 0.000 0.467 133 Q N -0.704 119.200 119.800 0.174 0.000 2.348 133 Q HA 0.233 4.573 4.340 -0.000 0.000 0.271 133 Q C -1.143 174.983 176.000 0.210 0.000 1.067 133 Q CA -0.410 55.502 55.803 0.180 0.000 0.839 133 Q CB 1.681 30.494 28.738 0.126 0.000 1.354 133 Q HN 0.534 nan 8.270 nan 0.000 0.447 134 H N 2.190 121.326 119.070 0.110 0.000 2.600 134 H HA 0.213 4.769 4.556 -0.000 0.000 0.224 134 H C -2.077 173.324 175.328 0.122 0.000 1.413 134 H CA -1.915 54.203 56.048 0.117 0.000 1.401 134 H CB 0.668 30.498 29.762 0.114 0.000 1.772 134 H HN 0.301 nan 8.280 nan 0.000 0.528 135 P HA -0.152 nan 4.420 nan 0.000 0.216 135 P C 1.392 178.774 177.300 0.136 0.000 1.153 135 P CA 1.696 64.894 63.100 0.163 0.000 0.848 135 P CB 0.161 31.951 31.700 0.151 0.000 0.787 136 T N -2.203 112.463 114.554 0.187 0.000 2.833 136 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 136 T C 2.103 176.812 174.700 0.015 0.000 1.054 136 T CA 1.379 63.559 62.100 0.134 0.000 1.135 136 T CB -0.965 68.063 68.868 0.267 0.000 0.869 136 T HN 0.052 nan 8.240 nan 0.000 0.466 137 Q N 1.517 121.237 119.800 -0.133 0.000 2.050 137 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 137 Q C 2.378 178.350 176.000 -0.046 0.000 0.980 137 Q CA 2.270 57.924 55.803 -0.248 0.000 0.840 137 Q CB -1.164 27.119 28.738 -0.758 0.000 0.898 137 Q HN 0.541 nan 8.270 nan 0.000 0.424 138 T N 0.858 115.404 114.554 -0.014 0.000 2.821 138 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 138 T C 1.687 176.441 174.700 0.090 0.000 1.046 138 T CA 1.122 63.253 62.100 0.052 0.000 1.139 138 T CB -0.201 68.702 68.868 0.059 0.000 0.871 138 T HN 0.205 nan 8.240 nan 0.000 0.454 139 L N 0.931 122.204 121.223 0.084 0.000 1.970 139 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 139 L C 2.451 179.396 176.870 0.124 0.000 1.071 139 L CA 1.392 56.292 54.840 0.099 0.000 0.751 139 L CB -0.745 41.356 42.059 0.069 0.000 0.889 139 L HN 0.343 nan 8.230 nan 0.000 0.432 140 L N -2.979 118.302 121.223 0.097 0.000 2.362 140 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 140 L C 1.710 178.719 176.870 0.231 0.000 1.134 140 L CA 1.518 56.458 54.840 0.167 0.000 0.807 140 L CB -0.739 41.379 42.059 0.098 0.000 0.927 140 L HN 0.122 nan 8.230 nan 0.000 0.447 141 D N 0.586 121.099 120.400 0.188 0.000 2.162 141 D HA -0.039 4.601 4.640 -0.000 0.000 0.203 141 D C 2.346 178.751 176.300 0.175 0.000 0.967 141 D CA 1.333 55.460 54.000 0.211 0.000 0.840 141 D CB -0.023 40.912 40.800 0.224 0.000 0.972 141 D HN 0.437 nan 8.370 nan 0.000 0.482 142 L N 0.018 121.332 121.223 0.152 0.000 2.093 142 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 142 L C 2.424 179.373 176.870 0.133 0.000 1.085 142 L CA 0.673 55.573 54.840 0.100 0.000 0.755 142 L CB -0.393 41.724 42.059 0.098 0.000 0.904 142 L HN -0.034 nan 8.230 nan 0.000 0.435 143 F N 0.814 120.800 119.950 0.060 0.000 2.095 143 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 143 F C 2.481 178.335 175.800 0.090 0.000 1.104 143 F CA 2.055 60.100 58.000 0.075 0.000 1.232 143 F CB -0.101 38.962 39.000 0.106 0.000 0.987 143 F HN -0.049 nan 8.300 nan 0.000 0.475 144 T N 1.113 115.721 114.554 0.090 0.000 2.821 144 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 144 T C 1.967 176.650 174.700 -0.028 0.000 1.046 144 T CA 1.699 63.829 62.100 0.050 0.000 1.139 144 T CB -0.384 68.620 68.868 0.227 0.000 0.871 144 T HN 0.248 nan 8.240 nan 0.000 0.454 145 I N 0.895 121.462 120.570 -0.006 0.000 2.226 145 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 145 I C 2.800 178.848 176.117 -0.115 0.000 1.100 145 I CA 1.283 62.550 61.300 -0.054 0.000 1.374 145 I CB -0.324 37.657 38.000 -0.033 0.000 1.057 145 I HN 0.244 nan 8.210 nan 0.000 0.413 146 Q N 0.660 120.386 119.800 -0.124 0.000 2.050 146 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 146 Q C 2.262 178.153 176.000 -0.182 0.000 0.980 146 Q CA 1.708 57.425 55.803 -0.144 0.000 0.840 146 Q CB 0.006 28.672 28.738 -0.119 0.000 0.898 146 Q HN 0.500 nan 8.270 nan 0.000 0.424 147 Q N -0.717 118.931 119.800 -0.254 0.000 2.096 147 Q HA -0.162 4.177 4.340 -0.000 0.000 0.204 147 Q C 2.119 178.001 176.000 -0.197 0.000 0.982 147 Q CA 2.011 57.673 55.803 -0.235 0.000 0.850 147 Q CB -0.098 28.495 28.738 -0.242 0.000 0.901 147 Q HN 0.589 nan 8.270 nan 0.000 0.422 148 T N -1.540 112.870 114.554 -0.239 0.000 2.978 148 T HA -0.005 4.345 4.350 -0.000 0.000 0.262 148 T C 1.450 176.009 174.700 -0.235 0.000 1.063 148 T CA 0.729 62.632 62.100 -0.330 0.000 1.140 148 T CB 0.161 68.736 68.868 -0.488 0.000 0.886 148 T HN 0.084 nan 8.240 nan 0.000 0.470 149 E N 0.655 120.750 120.200 -0.175 0.000 2.490 149 E HA 0.274 4.623 4.350 -0.000 0.000 0.209 149 E C 1.702 178.239 176.600 -0.106 0.000 0.971 149 E CA 0.575 56.896 56.400 -0.131 0.000 0.988 149 E CB 0.210 29.844 29.700 -0.110 0.000 1.029 149 E HN 0.628 nan 8.360 nan 0.000 0.496 150 G N 2.921 111.655 108.800 -0.110 0.000 2.166 150 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 150 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 150 G C 0.268 175.124 174.900 -0.074 0.000 0.986 150 G CA 1.080 46.128 45.100 -0.086 0.000 0.683 150 G HN 0.361 nan 8.290 nan 0.000 0.527 151 R N -1.852 118.594 120.500 -0.089 0.000 2.680 151 R HA 0.707 5.047 4.340 -0.000 0.000 0.269 151 R C -0.184 176.028 176.300 -0.146 0.000 1.026 151 R CA -1.221 54.827 56.100 -0.087 0.000 0.889 151 R CB 0.740 31.004 30.300 -0.060 0.000 1.241 151 R HN 0.113 nan 8.270 nan 0.000 0.463 152 L N 0.576 121.670 121.223 -0.216 0.000 3.122 152 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 152 L C -0.728 175.980 176.870 -0.271 0.000 1.222 152 L CA -0.095 54.508 54.840 -0.395 0.000 1.028 152 L CB 0.418 41.939 42.059 -0.898 0.000 1.386 152 L HN 0.618 nan 8.230 nan 0.000 0.578 153 D N -0.170 120.178 120.400 -0.086 0.000 2.419 153 D HA 0.239 4.879 4.640 -0.000 0.000 0.234 153 D C -0.219 176.063 176.300 -0.030 0.000 1.014 153 D CA -0.633 53.378 54.000 0.018 0.000 0.919 153 D CB 1.510 42.359 40.800 0.083 0.000 1.366 153 D HN -0.048 nan 8.370 nan 0.000 0.490 154 N N 0.091 118.766 118.700 -0.041 0.000 2.699 154 N HA -0.207 4.533 4.740 -0.000 0.000 0.256 154 N C -0.745 174.715 175.510 -0.083 0.000 0.993 154 N CA 0.393 53.397 53.050 -0.077 0.000 0.759 154 N CB -1.094 37.376 38.487 -0.030 0.000 0.906 154 N HN 0.315 nan 8.380 nan 0.000 0.541 155 L N -0.086 121.053 121.223 -0.139 0.000 2.365 155 L HA 0.447 4.787 4.340 -0.000 0.000 0.267 155 L C 0.690 177.437 176.870 -0.205 0.000 1.033 155 L CA -0.849 53.944 54.840 -0.079 0.000 0.802 155 L CB 0.942 42.946 42.059 -0.091 0.000 1.267 155 L HN 0.315 nan 8.230 nan 0.000 0.457 156 H N 0.973 120.003 119.070 -0.066 0.000 2.638 156 H HA 0.413 4.969 4.556 -0.000 0.000 0.317 156 H C -1.202 174.151 175.328 0.041 0.000 1.006 156 H CA -0.491 55.580 56.048 0.038 0.000 1.222 156 H CB 1.933 31.773 29.762 0.131 0.000 1.419 156 H HN 0.155 nan 8.280 nan 0.000 0.489 157 V N 2.667 122.640 119.914 0.099 0.000 2.444 157 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 157 V C 0.036 176.284 176.094 0.258 0.000 1.022 157 V CA -0.785 61.580 62.300 0.107 0.000 0.850 157 V CB 1.477 33.294 31.823 -0.010 0.000 0.992 157 V HN 0.859 nan 8.190 nan 0.000 0.426 158 A N 6.454 129.419 122.820 0.241 0.000 2.304 158 A HA 0.904 5.224 4.320 -0.000 0.000 0.323 158 A C -0.463 177.287 177.584 0.275 0.000 1.195 158 A CA -0.576 51.617 52.037 0.259 0.000 0.826 158 A CB 0.872 19.942 19.000 0.117 0.000 1.184 158 A HN 0.822 nan 8.150 nan 0.000 0.496 159 M N 2.943 122.755 119.600 0.355 0.000 2.167 159 M HA 0.410 4.890 4.480 -0.000 0.000 0.333 159 M C -1.102 175.340 176.300 0.237 0.000 1.030 159 M CA -0.467 55.035 55.300 0.335 0.000 0.963 159 M CB 1.767 34.588 32.600 0.369 0.000 1.589 159 M HN 0.346 nan 8.290 nan 0.000 0.431 160 V N 2.948 122.951 119.914 0.148 0.000 2.448 160 V HA 0.958 5.078 4.120 -0.000 0.000 0.295 160 V C 0.438 176.574 176.094 0.071 0.000 1.025 160 V CA 0.015 62.336 62.300 0.035 0.000 0.859 160 V CB 1.175 33.001 31.823 0.005 0.000 0.988 160 V HN 1.134 nan 8.190 nan 0.000 0.431 161 G N 4.427 113.285 108.800 0.097 0.000 2.204 161 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.153 161 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.153 161 G C -1.066 173.915 174.900 0.136 0.000 1.295 161 G CA -0.105 45.088 45.100 0.154 0.000 1.257 161 G HN 0.655 nan 8.290 nan 0.000 0.495 162 D N 1.811 122.273 120.400 0.103 0.000 2.479 162 D HA 0.488 5.128 4.640 -0.000 0.000 0.218 162 D C 1.648 177.971 176.300 0.039 0.000 1.131 162 D CA -0.401 53.656 54.000 0.095 0.000 0.916 162 D CB 0.150 41.029 40.800 0.132 0.000 1.022 162 D HN 0.353 nan 8.370 nan 0.000 0.515 163 L N 2.715 123.932 121.223 -0.011 0.000 2.446 163 L HA 0.069 4.409 4.340 -0.000 0.000 0.219 163 L C 2.301 179.137 176.870 -0.058 0.000 1.116 163 L CA 0.117 54.910 54.840 -0.079 0.000 0.844 163 L CB -0.054 41.905 42.059 -0.168 0.000 0.970 163 L HN 0.307 nan 8.230 nan 0.000 0.457 164 K N 0.717 121.056 120.400 -0.100 0.000 1.991 164 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 164 K C 1.831 178.340 176.600 -0.152 0.000 1.045 164 K CA 1.615 57.771 56.287 -0.218 0.000 0.937 164 K CB -0.088 32.148 32.500 -0.441 0.000 0.720 164 K HN 0.123 nan 8.250 nan 0.000 0.438 165 Y N 0.272 120.631 120.300 0.097 0.000 2.511 165 Y HA 0.207 4.757 4.550 -0.000 0.000 0.279 165 Y C 1.029 176.930 175.900 0.001 0.000 1.157 165 Y CA 0.200 58.358 58.100 0.096 0.000 1.300 165 Y CB 0.116 38.616 38.460 0.066 0.000 1.052 165 Y HN 0.081 nan 8.280 nan 0.000 0.529 166 G N 1.193 109.968 108.800 -0.041 0.000 2.605 166 G HA2 0.144 4.104 3.960 -0.000 0.000 0.301 166 G HA3 0.144 4.104 3.960 -0.000 0.000 0.301 166 G C 0.911 175.416 174.900 -0.659 0.000 0.881 166 G CA -0.576 44.398 45.100 -0.210 0.000 1.553 166 G HN 0.530 nan 8.290 nan 0.000 0.483 167 R N 1.180 121.508 120.500 -0.287 0.000 2.159 167 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 167 R C 2.221 178.510 176.300 -0.018 0.000 1.131 167 R CA 1.897 57.930 56.100 -0.111 0.000 0.982 167 R CB -0.973 29.399 30.300 0.120 0.000 0.868 167 R HN 0.477 nan 8.270 nan 0.000 0.453 168 T N -0.092 114.475 114.554 0.022 0.000 2.701 168 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 168 T C 2.107 176.801 174.700 -0.009 0.000 1.040 168 T CA 1.335 63.486 62.100 0.087 0.000 1.147 168 T CB -0.683 68.301 68.868 0.192 0.000 0.865 168 T HN 0.258 nan 8.240 nan 0.000 0.426 169 V N -0.498 119.363 119.914 -0.089 0.000 3.041 169 V HA 0.034 4.154 4.120 -0.000 0.000 0.260 169 V C 2.229 178.277 176.094 -0.077 0.000 1.105 169 V CA 1.116 63.331 62.300 -0.141 0.000 1.125 169 V CB -1.432 30.320 31.823 -0.119 0.000 0.730 169 V HN 0.611 nan 8.190 nan 0.000 0.479 170 H N 1.034 120.071 119.070 -0.055 0.000 2.299 170 H HA -0.068 4.488 4.556 -0.000 0.000 0.302 170 H C 2.679 177.999 175.328 -0.013 0.000 1.078 170 H CA 1.513 57.533 56.048 -0.047 0.000 1.323 170 H CB -0.041 29.743 29.762 0.037 0.000 1.381 170 H HN 0.460 nan 8.280 nan 0.000 0.498 171 S N 0.790 116.579 115.700 0.147 0.000 2.368 171 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 171 S C 2.111 176.744 174.600 0.055 0.000 1.030 171 S CA 0.878 59.140 58.200 0.103 0.000 0.999 171 S CB -0.269 63.000 63.200 0.115 0.000 0.844 171 S HN 0.144 nan 8.310 nan 0.000 0.459 172 L N 1.811 123.035 121.223 0.002 0.000 2.046 172 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 172 L C 2.268 179.140 176.870 0.003 0.000 1.077 172 L CA 1.847 56.673 54.840 -0.024 0.000 0.747 172 L CB -1.351 40.602 42.059 -0.177 0.000 0.896 172 L HN 0.232 nan 8.230 nan 0.000 0.432 173 T N -1.009 113.506 114.554 -0.064 0.000 2.867 173 T HA -0.179 4.170 4.350 -0.000 0.000 0.268 173 T C 1.791 176.440 174.700 -0.085 0.000 1.057 173 T CA 1.398 63.397 62.100 -0.168 0.000 1.136 173 T CB -0.130 68.533 68.868 -0.342 0.000 0.874 173 T HN 0.475 nan 8.240 nan 0.000 0.466 174 Q N 0.624 120.413 119.800 -0.018 0.000 2.079 174 Q HA 0.054 4.394 4.340 -0.000 0.000 0.200 174 Q C 2.759 178.808 176.000 0.082 0.000 0.974 174 Q CA 1.311 57.128 55.803 0.024 0.000 0.840 174 Q CB -0.271 28.491 28.738 0.040 0.000 0.898 174 Q HN 0.558 nan 8.270 nan 0.000 0.430 175 A N 0.880 123.772 122.820 0.120 0.000 1.898 175 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 175 A C 2.023 179.807 177.584 0.333 0.000 1.181 175 A CA 0.924 53.078 52.037 0.195 0.000 0.620 175 A CB -0.566 18.551 19.000 0.195 0.000 0.819 175 A HN 0.272 nan 8.150 nan 0.000 0.442 176 L N -0.726 120.698 121.223 0.335 0.000 2.275 176 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 176 L C 2.734 179.902 176.870 0.497 0.000 1.119 176 L CA 0.677 55.798 54.840 0.469 0.000 0.790 176 L CB -0.287 42.055 42.059 0.471 0.000 0.919 176 L HN 0.434 nan 8.230 nan 0.000 0.443 177 A N -0.347 122.678 122.820 0.342 0.000 2.206 177 A HA -0.087 4.232 4.320 -0.000 0.000 0.211 177 A C 1.925 179.589 177.584 0.133 0.000 1.158 177 A CA 0.706 52.894 52.037 0.251 0.000 0.761 177 A CB -0.230 18.844 19.000 0.123 0.000 0.801 177 A HN 0.310 nan 8.150 nan 0.000 0.473 178 K N -0.996 119.449 120.400 0.074 0.000 2.458 178 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 178 K C -0.963 175.319 176.600 -0.530 0.000 1.024 178 K CA 0.091 56.252 56.287 -0.211 0.000 1.108 178 K CB 0.042 32.351 32.500 -0.319 0.000 0.846 178 K HN 0.478 nan 8.250 nan 0.000 0.518 179 F N 0.743 120.732 119.950 0.065 0.000 2.579 179 F HA 0.228 4.755 4.527 -0.000 0.000 0.324 179 F C 0.206 176.024 175.800 0.030 0.000 1.058 179 F CA -1.413 56.612 58.000 0.042 0.000 0.944 179 F CB 1.157 40.178 39.000 0.035 0.000 1.245 179 F HN -0.121 nan 8.300 nan 0.000 0.477 180 D N 0.523 121.030 120.400 0.179 0.000 2.255 180 D HA 0.388 5.028 4.640 -0.000 0.000 0.249 180 D C 0.934 177.270 176.300 0.060 0.000 1.078 180 D CA 0.398 54.451 54.000 0.089 0.000 0.896 180 D CB 1.489 42.323 40.800 0.057 0.000 1.194 180 D HN 0.847 nan 8.370 nan 0.000 0.429 181 G N 1.981 110.790 108.800 0.015 0.000 2.159 181 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 181 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 181 G C 0.050 174.869 174.900 -0.136 0.000 0.977 181 G CA -0.407 44.666 45.100 -0.046 0.000 0.652 181 G HN 0.504 nan 8.290 nan 0.000 0.531 182 N N 0.155 118.763 118.700 -0.153 0.000 2.488 182 N HA 0.533 5.273 4.740 -0.000 0.000 0.274 182 N C 0.176 175.345 175.510 -0.568 0.000 1.111 182 N CA -0.208 52.615 53.050 -0.379 0.000 0.974 182 N CB 1.413 39.669 38.487 -0.384 0.000 1.089 182 N HN 0.436 nan 8.380 nan 0.000 0.465 183 R N 2.002 122.067 120.500 -0.726 0.000 2.338 183 R HA 0.417 4.757 4.340 -0.000 0.000 0.317 183 R C -1.424 174.341 176.300 -0.891 0.000 0.968 183 R CA -0.341 55.337 56.100 -0.702 0.000 0.849 183 R CB 0.117 29.991 30.300 -0.711 0.000 1.128 183 R HN 0.358 nan 8.270 nan 0.000 0.448 184 F N 4.591 124.267 119.950 -0.457 0.000 2.421 184 F HA 0.443 4.970 4.527 -0.000 0.000 0.337 184 F C -0.570 174.735 175.800 -0.824 0.000 1.105 184 F CA -0.457 57.203 58.000 -0.566 0.000 1.049 184 F CB 1.294 39.940 39.000 -0.591 0.000 1.139 184 F HN 0.405 nan 8.300 nan 0.000 0.479 185 Y N 2.481 122.619 120.300 -0.271 0.000 2.361 185 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 185 Y C -0.979 174.848 175.900 -0.122 0.000 0.965 185 Y CA -1.320 56.726 58.100 -0.090 0.000 1.091 185 Y CB 1.409 39.897 38.460 0.047 0.000 1.182 185 Y HN 0.405 nan 8.280 nan 0.000 0.450 186 F N 4.397 124.545 119.950 0.331 0.000 2.449 186 F HA 0.600 5.127 4.527 -0.000 0.000 0.342 186 F C -0.652 175.184 175.800 0.060 0.000 1.127 186 F CA -0.916 57.170 58.000 0.143 0.000 0.975 186 F CB 1.209 40.245 39.000 0.060 0.000 1.146 186 F HN 0.236 nan 8.300 nan 0.000 0.444 187 I N 3.795 124.440 120.570 0.125 0.000 2.437 187 I HA 0.608 4.778 4.170 -0.000 0.000 0.279 187 I C -0.355 175.593 176.117 -0.281 0.000 1.028 187 I CA -0.077 61.095 61.300 -0.212 0.000 1.142 187 I CB 1.352 39.092 38.000 -0.434 0.000 1.266 187 I HN 0.614 nan 8.210 nan 0.000 0.461 188 A N 6.430 129.219 122.820 -0.052 0.000 2.539 188 A HA 0.936 5.256 4.320 -0.000 0.000 0.296 188 A C -2.880 174.915 177.584 0.352 0.000 1.073 188 A CA -1.766 50.369 52.037 0.164 0.000 0.700 188 A CB 1.177 20.224 19.000 0.078 0.000 1.296 188 A HN 0.354 nan 8.150 nan 0.000 0.405 189 P HA 0.106 nan 4.420 nan 0.000 0.262 189 P C -0.356 177.026 177.300 0.137 0.000 1.182 189 P CA 0.393 63.628 63.100 0.225 0.000 0.761 189 P CB 0.431 32.217 31.700 0.144 0.000 0.795 190 D N 2.704 123.167 120.400 0.106 0.000 2.228 190 D HA -0.202 4.438 4.640 -0.000 0.000 0.203 190 D C 1.701 178.019 176.300 0.031 0.000 0.988 190 D CA 1.565 55.601 54.000 0.060 0.000 0.864 190 D CB -0.672 40.160 40.800 0.052 0.000 0.928 190 D HN 0.374 nan 8.370 nan 0.000 0.469 191 A N 0.031 122.877 122.820 0.043 0.000 2.119 191 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 191 A C 1.358 178.951 177.584 0.016 0.000 1.153 191 A CA 0.461 52.518 52.037 0.033 0.000 0.692 191 A CB -0.213 18.823 19.000 0.061 0.000 0.799 191 A HN 0.278 nan 8.150 nan 0.000 0.458 192 L N 0.161 121.401 121.223 0.027 0.000 3.030 192 L HA 0.455 4.795 4.340 -0.000 0.000 0.252 192 L C 0.361 177.207 176.870 -0.039 0.000 1.316 192 L CA -0.504 54.335 54.840 -0.002 0.000 0.975 192 L CB 0.330 42.440 42.059 0.086 0.000 1.357 192 L HN 0.286 nan 8.230 nan 0.000 0.534 193 A N 0.589 123.358 122.820 -0.085 0.000 2.269 193 A HA 0.640 4.960 4.320 -0.000 0.000 0.319 193 A C -0.103 177.342 177.584 -0.231 0.000 1.110 193 A CA -0.597 51.365 52.037 -0.125 0.000 0.847 193 A CB 0.866 19.809 19.000 -0.094 0.000 1.161 193 A HN 0.344 nan 8.150 nan 0.000 0.497 194 M N 2.775 122.175 119.600 -0.332 0.000 2.269 194 M HA 0.210 4.690 4.480 -0.000 0.000 0.350 194 M C -1.953 174.044 176.300 -0.504 0.000 1.429 194 M CA -1.796 53.207 55.300 -0.495 0.000 1.063 194 M CB -0.133 31.973 32.600 -0.823 0.000 1.841 194 M HN 0.393 nan 8.290 nan 0.000 0.455 195 P HA -0.077 nan 4.420 nan 0.000 0.260 195 P C -0.262 176.643 177.300 -0.659 0.000 1.172 195 P CA 0.328 62.978 63.100 -0.749 0.000 0.760 195 P CB 0.427 31.284 31.700 -1.406 0.000 0.773 196 E N 3.084 123.043 120.200 -0.401 0.000 2.209 196 E HA -0.228 4.121 4.350 -0.000 0.000 0.196 196 E C 1.670 178.148 176.600 -0.203 0.000 0.993 196 E CA 1.389 57.636 56.400 -0.254 0.000 0.819 196 E CB -0.718 28.916 29.700 -0.109 0.000 0.745 196 E HN 0.610 nan 8.360 nan 0.000 0.477 197 Y N -0.918 119.283 120.300 -0.166 0.000 2.256 197 Y HA -0.146 4.403 4.550 -0.000 0.000 0.288 197 Y C 1.735 177.533 175.900 -0.170 0.000 1.155 197 Y CA 0.774 58.786 58.100 -0.146 0.000 1.203 197 Y CB -0.547 37.827 38.460 -0.143 0.000 0.980 197 Y HN 0.013 nan 8.280 nan 0.000 0.530 198 I N 0.683 121.070 120.570 -0.304 0.000 2.233 198 I HA -0.206 3.963 4.170 -0.000 0.000 0.243 198 I C 2.517 178.467 176.117 -0.279 0.000 1.093 198 I CA 1.026 62.169 61.300 -0.262 0.000 1.380 198 I CB -1.035 36.686 38.000 -0.465 0.000 1.067 198 I HN 0.363 nan 8.210 nan 0.000 0.413 199 L N 0.506 121.498 121.223 -0.386 0.000 1.990 199 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 199 L C 2.300 179.118 176.870 -0.087 0.000 1.072 199 L CA 1.590 56.200 54.840 -0.383 0.000 0.755 199 L CB -0.925 40.878 42.059 -0.426 0.000 0.889 199 L HN 0.233 nan 8.230 nan 0.000 0.432 200 D N -0.285 120.093 120.400 -0.037 0.000 2.133 200 D HA -0.251 4.388 4.640 -0.000 0.000 0.195 200 D C 2.128 178.450 176.300 0.037 0.000 0.997 200 D CA 1.333 55.351 54.000 0.031 0.000 0.840 200 D CB -0.193 40.623 40.800 0.026 0.000 0.947 200 D HN 0.241 nan 8.370 nan 0.000 0.452 201 M N 0.312 119.917 119.600 0.007 0.000 2.175 201 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 201 M C 2.008 178.329 176.300 0.034 0.000 1.063 201 M CA 0.969 56.278 55.300 0.015 0.000 1.119 201 M CB -0.307 32.292 32.600 -0.001 0.000 1.377 201 M HN 0.016 nan 8.290 nan 0.000 0.415 202 L N 0.089 121.326 121.223 0.023 0.000 2.083 202 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 202 L C 1.916 178.913 176.870 0.211 0.000 1.083 202 L CA 1.207 56.114 54.840 0.113 0.000 0.752 202 L CB -0.923 41.177 42.059 0.069 0.000 0.899 202 L HN 0.245 nan 8.230 nan 0.000 0.433 203 D N -0.395 120.142 120.400 0.228 0.000 2.149 203 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 203 D C 2.096 178.459 176.300 0.105 0.000 0.972 203 D CA 0.836 54.948 54.000 0.188 0.000 0.835 203 D CB -0.138 40.777 40.800 0.192 0.000 0.966 203 D HN 0.320 nan 8.370 nan 0.000 0.476 204 E N 1.487 121.734 120.200 0.079 0.000 2.204 204 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 204 E C 0.951 177.581 176.600 0.049 0.000 0.989 204 E CA 0.928 57.359 56.400 0.051 0.000 0.824 204 E CB 0.094 29.816 29.700 0.037 0.000 0.756 204 E HN 0.186 nan 8.360 nan 0.000 0.477 205 K N -0.654 119.784 120.400 0.063 0.000 2.374 205 K HA 0.161 4.481 4.320 -0.000 0.000 0.196 205 K C 0.664 177.303 176.600 0.064 0.000 1.023 205 K CA 0.440 56.762 56.287 0.058 0.000 1.103 205 K CB 0.557 33.095 32.500 0.063 0.000 0.848 205 K HN 0.227 nan 8.250 nan 0.000 0.528 206 G N 2.329 111.174 108.800 0.074 0.000 2.272 206 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 206 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 206 G C -0.053 174.891 174.900 0.074 0.000 1.067 206 G CA -0.003 45.133 45.100 0.061 0.000 0.902 206 G HN 0.233 nan 8.290 nan 0.000 0.500 207 I N 0.331 120.981 120.570 0.134 0.000 2.488 207 I HA 0.611 4.781 4.170 -0.000 0.000 0.299 207 I C 0.827 177.051 176.117 0.179 0.000 0.984 207 I CA -0.600 60.803 61.300 0.172 0.000 1.250 207 I CB 1.817 39.978 38.000 0.270 0.000 1.389 207 I HN 0.305 nan 8.210 nan 0.000 0.488 208 A N 7.042 129.915 122.820 0.089 0.000 2.290 208 A HA 0.654 4.974 4.320 -0.000 0.000 0.310 208 A C -0.944 176.671 177.584 0.052 0.000 1.202 208 A CA -0.441 51.581 52.037 -0.026 0.000 0.837 208 A CB 0.505 19.425 19.000 -0.132 0.000 1.139 208 A HN 0.815 nan 8.150 nan 0.000 0.509 209 W N 1.101 122.344 121.300 -0.096 0.000 3.083 209 W HA 0.757 5.417 4.660 -0.000 0.000 0.333 209 W C -0.848 175.577 176.519 -0.156 0.000 1.217 209 W CA -0.516 56.714 57.345 -0.193 0.000 1.170 209 W CB 1.036 30.441 29.460 -0.092 0.000 1.437 209 W HN 1.047 nan 8.180 nan 0.000 0.557 210 S N 0.838 116.608 115.700 0.116 0.000 2.570 210 S HA 0.766 5.236 4.470 -0.000 0.000 0.270 210 S C -1.317 173.351 174.600 0.113 0.000 1.149 210 S CA -1.068 57.159 58.200 0.045 0.000 0.837 210 S CB 2.119 65.385 63.200 0.111 0.000 1.124 210 S HN 0.524 nan 8.310 nan 0.000 0.465 211 L N 1.910 123.070 121.223 -0.105 0.000 2.334 211 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 211 L C -0.450 175.976 176.870 -0.739 0.000 1.013 211 L CA -0.794 53.983 54.840 -0.106 0.000 0.816 211 L CB 1.345 43.456 42.059 0.086 0.000 1.278 211 L HN 0.707 nan 8.230 nan 0.000 0.431 212 H N 0.101 119.249 119.070 0.130 0.000 2.895 212 H HA 0.164 4.720 4.556 -0.000 0.000 0.373 212 H C -0.072 175.290 175.328 0.057 0.000 1.174 212 H CA -0.572 55.525 56.048 0.082 0.000 1.144 212 H CB 2.428 32.225 29.762 0.057 0.000 1.793 212 H HN 0.536 nan 8.280 nan 0.000 0.551 213 S N 1.006 116.807 115.700 0.168 0.000 2.524 213 S HA 0.053 4.523 4.470 -0.000 0.000 0.216 213 S C 0.369 175.158 174.600 0.315 0.000 0.987 213 S CA 0.541 58.872 58.200 0.218 0.000 0.909 213 S CB 0.097 63.404 63.200 0.178 0.000 0.781 213 S HN 0.681 nan 8.310 nan 0.000 0.521 214 S N -0.860 114.958 115.700 0.196 0.000 2.570 214 S HA 0.499 4.969 4.470 -0.000 0.000 0.270 214 S C 0.396 175.037 174.600 0.067 0.000 1.149 214 S CA -0.792 57.526 58.200 0.197 0.000 0.837 214 S CB 0.455 63.754 63.200 0.165 0.000 1.124 214 S HN 0.138 nan 8.310 nan 0.000 0.465 215 I N 1.178 121.787 120.570 0.066 0.000 2.500 215 I HA -0.026 4.144 4.170 -0.000 0.000 0.252 215 I C 2.094 178.196 176.117 -0.026 0.000 1.142 215 I CA 0.966 62.264 61.300 -0.003 0.000 1.451 215 I CB -0.256 37.765 38.000 0.036 0.000 1.093 215 I HN 0.726 nan 8.210 nan 0.000 0.430 216 E N 1.043 121.253 120.200 0.017 0.000 2.268 216 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 216 E C 1.733 178.306 176.600 -0.045 0.000 0.995 216 E CA 0.964 57.364 56.400 0.001 0.000 0.836 216 E CB -0.138 29.591 29.700 0.048 0.000 0.763 216 E HN 0.599 nan 8.360 nan 0.000 0.491 217 E N 0.392 120.567 120.200 -0.042 0.000 2.502 217 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 217 E C 1.265 177.736 176.600 -0.215 0.000 1.062 217 E CA 0.977 57.329 56.400 -0.081 0.000 0.867 217 E CB 0.353 30.048 29.700 -0.008 0.000 0.888 217 E HN 0.305 nan 8.360 nan 0.000 0.510 218 V N -3.510 116.234 119.914 -0.285 0.000 3.398 218 V HA 0.213 4.333 4.120 -0.000 0.000 0.298 218 V C 1.811 177.683 176.094 -0.371 0.000 1.496 218 V CA 0.061 62.082 62.300 -0.465 0.000 1.044 218 V CB 0.458 31.841 31.823 -0.733 0.000 0.880 218 V HN 0.064 nan 8.190 nan 0.000 0.443 219 M N 3.252 122.707 119.600 -0.241 0.000 2.108 219 M HA -0.076 4.404 4.480 -0.000 0.000 0.257 219 M C 2.030 178.201 176.300 -0.215 0.000 1.071 219 M CA 2.783 57.964 55.300 -0.199 0.000 1.093 219 M CB -0.751 31.761 32.600 -0.146 0.000 1.345 219 M HN 0.491 nan 8.290 nan 0.000 0.403 220 A N -1.415 121.274 122.820 -0.218 0.000 2.121 220 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 220 A C 2.022 179.473 177.584 -0.220 0.000 1.154 220 A CA 1.530 53.445 52.037 -0.204 0.000 0.679 220 A CB -0.558 18.330 19.000 -0.186 0.000 0.795 220 A HN 0.601 nan 8.150 nan 0.000 0.458 221 E N -0.252 119.781 120.200 -0.279 0.000 2.498 221 E HA 0.142 4.491 4.350 -0.000 0.000 0.203 221 E C -0.091 176.316 176.600 -0.322 0.000 1.013 221 E CA 0.251 56.456 56.400 -0.324 0.000 0.927 221 E CB 0.809 30.314 29.700 -0.325 0.000 1.012 221 E HN 0.466 nan 8.360 nan 0.000 0.482 222 V N -1.390 118.375 119.914 -0.248 0.000 2.612 222 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 222 V C 0.716 176.765 176.094 -0.075 0.000 1.046 222 V CA -0.648 61.575 62.300 -0.128 0.000 0.946 222 V CB 1.982 33.730 31.823 -0.125 0.000 1.003 222 V HN -0.201 nan 8.190 nan 0.000 0.459 223 D N 1.891 122.290 120.400 -0.002 0.000 2.201 223 D HA 0.256 4.896 4.640 -0.000 0.000 0.209 223 D C 0.113 176.413 176.300 -0.000 0.000 0.961 223 D CA 1.412 55.407 54.000 -0.008 0.000 0.861 223 D CB 0.734 41.543 40.800 0.014 0.000 0.997 223 D HN 0.525 nan 8.370 nan 0.000 0.486 224 I N 0.681 121.272 120.570 0.035 0.000 2.545 224 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 224 I C -1.402 174.776 176.117 0.101 0.000 1.040 224 I CA -0.766 60.576 61.300 0.070 0.000 1.068 224 I CB 2.867 40.919 38.000 0.085 0.000 1.251 224 I HN -0.241 nan 8.210 nan 0.000 0.424 225 L N 7.657 128.949 121.223 0.116 0.000 2.316 225 L HA 0.452 4.792 4.340 -0.000 0.000 0.280 225 L C -1.741 175.246 176.870 0.196 0.000 1.006 225 L CA -0.307 54.606 54.840 0.121 0.000 0.836 225 L CB 0.851 42.944 42.059 0.057 0.000 1.221 225 L HN 0.514 nan 8.230 nan 0.000 0.418 226 Y N 6.348 126.688 120.300 0.066 0.000 2.491 226 Y HA 0.526 5.076 4.550 -0.000 0.000 0.334 226 Y C -0.451 175.440 175.900 -0.014 0.000 0.969 226 Y CA -0.914 57.213 58.100 0.045 0.000 1.241 226 Y CB 0.757 39.261 38.460 0.075 0.000 1.105 226 Y HN 0.479 nan 8.280 nan 0.000 0.503 227 M N 4.533 124.030 119.600 -0.171 0.000 2.250 227 M HA 0.317 4.797 4.480 -0.000 0.000 0.344 227 M C 0.165 176.126 176.300 -0.565 0.000 1.150 227 M CA -0.051 55.102 55.300 -0.244 0.000 1.147 227 M CB 0.895 33.376 32.600 -0.197 0.000 1.498 227 M HN 0.680 nan 8.290 nan 0.000 0.461 228 T N -0.166 114.203 114.554 -0.309 0.000 2.901 228 T HA 0.657 5.007 4.350 -0.000 0.000 0.293 228 T C -0.407 174.246 174.700 -0.078 0.000 1.084 228 T CA -1.148 60.780 62.100 -0.286 0.000 1.008 228 T CB 2.484 71.329 68.868 -0.038 0.000 1.170 228 T HN 0.719 nan 8.240 nan 0.000 0.509 229 R N 1.069 121.588 120.500 0.031 0.000 2.357 229 R HA 0.521 4.861 4.340 -0.000 0.000 0.296 229 R C -0.708 175.643 176.300 0.084 0.000 1.052 229 R CA -0.619 55.546 56.100 0.108 0.000 0.988 229 R CB 0.737 31.125 30.300 0.147 0.000 1.025 229 R HN 0.595 nan 8.270 nan 0.000 0.469 230 V N 5.751 125.711 119.914 0.077 0.000 2.450 230 V HA -0.036 4.084 4.120 -0.000 0.000 0.281 230 V C 0.440 176.566 176.094 0.053 0.000 1.019 230 V CA 0.189 62.536 62.300 0.077 0.000 1.062 230 V CB 1.045 32.902 31.823 0.056 0.000 0.979 230 V HN 0.738 nan 8.190 nan 0.000 0.477 231 Q N 4.682 124.526 119.800 0.072 0.000 2.903 231 Q HA 0.022 4.361 4.340 -0.000 0.000 0.243 231 Q C 1.187 177.156 176.000 -0.052 0.000 1.366 231 Q CA -0.011 55.806 55.803 0.023 0.000 0.898 231 Q CB -0.241 28.531 28.738 0.056 0.000 1.718 231 Q HN 0.614 nan 8.270 nan 0.000 0.557 232 K N 1.692 122.055 120.400 -0.062 0.000 2.052 232 K HA -0.246 4.074 4.320 -0.000 0.000 0.215 232 K C 1.770 178.288 176.600 -0.137 0.000 1.053 232 K CA 1.942 58.153 56.287 -0.126 0.000 0.934 232 K CB 0.081 32.499 32.500 -0.137 0.000 0.717 232 K HN 0.521 nan 8.250 nan 0.000 0.450 233 E N 0.710 120.850 120.200 -0.100 0.000 2.396 233 E HA -0.240 4.110 4.350 -0.000 0.000 0.200 233 E C 1.258 177.786 176.600 -0.121 0.000 1.023 233 E CA 1.273 57.623 56.400 -0.083 0.000 0.857 233 E CB -0.079 29.591 29.700 -0.050 0.000 0.775 233 E HN 0.362 nan 8.360 nan 0.000 0.525 234 R N 0.202 120.572 120.500 -0.217 0.000 2.308 234 R HA 0.318 4.658 4.340 -0.000 0.000 0.202 234 R C 0.715 176.657 176.300 -0.598 0.000 0.898 234 R CA -0.197 55.662 56.100 -0.402 0.000 1.046 234 R CB 0.369 30.366 30.300 -0.505 0.000 1.026 234 R HN 0.107 nan 8.270 nan 0.000 0.512 235 L N 2.281 123.285 121.223 -0.364 0.000 2.410 235 L HA 0.068 4.408 4.340 -0.000 0.000 0.273 235 L C 0.182 177.093 176.870 0.068 0.000 1.152 235 L CA -0.159 54.587 54.840 -0.155 0.000 0.855 235 L CB 0.301 42.422 42.059 0.104 0.000 1.129 235 L HN 0.019 nan 8.230 nan 0.000 0.463 236 D N 4.158 124.606 120.400 0.080 0.000 2.399 236 D HA 0.070 4.710 4.640 -0.000 0.000 0.241 236 D C -1.694 174.625 176.300 0.031 0.000 1.133 236 D CA -1.084 52.962 54.000 0.076 0.000 0.890 236 D CB 1.278 42.136 40.800 0.097 0.000 1.201 236 D HN 0.259 nan 8.370 nan 0.000 0.432 237 P HA -0.080 nan 4.420 nan 0.000 0.225 237 P C 0.767 177.812 177.300 -0.425 0.000 1.148 237 P CA 0.684 63.320 63.100 -0.774 0.000 0.779 237 P CB 0.242 31.544 31.700 -0.663 0.000 0.780 238 S N 0.134 115.746 115.700 -0.147 0.000 2.400 238 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 238 S C 1.357 175.973 174.600 0.027 0.000 1.025 238 S CA 1.296 59.467 58.200 -0.049 0.000 0.993 238 S CB -0.792 62.409 63.200 0.002 0.000 0.808 238 S HN 0.450 nan 8.310 nan 0.000 0.478 239 E N -0.232 120.033 120.200 0.109 0.000 2.445 239 E HA 0.103 4.453 4.350 -0.000 0.000 0.189 239 E C 0.467 177.238 176.600 0.284 0.000 1.069 239 E CA -0.113 56.400 56.400 0.188 0.000 0.871 239 E CB -0.159 29.682 29.700 0.235 0.000 0.991 239 E HN 0.642 nan 8.360 nan 0.000 0.481 240 Y N 0.423 120.742 120.300 0.032 0.000 2.639 240 Y HA -0.134 4.416 4.550 -0.000 0.000 0.297 240 Y C 2.372 178.283 175.900 0.018 0.000 1.151 240 Y CA -0.103 58.010 58.100 0.021 0.000 1.335 240 Y CB 0.130 38.597 38.460 0.012 0.000 0.994 240 Y HN 0.198 nan 8.280 nan 0.000 0.548 241 A N 0.315 123.236 122.820 0.169 0.000 2.125 241 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 241 A C 1.509 179.137 177.584 0.073 0.000 1.156 241 A CA 1.685 53.779 52.037 0.095 0.000 0.671 241 A CB -0.593 18.448 19.000 0.067 0.000 0.794 241 A HN 0.578 nan 8.150 nan 0.000 0.459 242 N N -1.122 117.633 118.700 0.092 0.000 2.236 242 N HA 0.128 4.868 4.740 -0.000 0.000 0.196 242 N C 1.055 176.589 175.510 0.041 0.000 1.114 242 N CA 0.187 53.278 53.050 0.068 0.000 0.859 242 N CB 0.491 39.037 38.487 0.099 0.000 0.982 242 N HN 0.172 nan 8.380 nan 0.000 0.493 243 V N 1.307 121.227 119.914 0.011 0.000 2.392 243 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 243 V C 0.833 176.913 176.094 -0.025 0.000 1.059 243 V CA 1.573 63.846 62.300 -0.044 0.000 1.051 243 V CB -0.219 31.523 31.823 -0.134 0.000 0.658 243 V HN 0.280 nan 8.190 nan 0.000 0.455 244 K N 0.274 120.664 120.400 -0.017 0.000 2.172 244 K HA 0.561 4.881 4.320 -0.000 0.000 0.276 244 K C 0.053 176.644 176.600 -0.016 0.000 1.013 244 K CA -0.101 56.176 56.287 -0.016 0.000 0.913 244 K CB 1.292 33.781 32.500 -0.019 0.000 1.055 244 K HN 0.310 nan 8.250 nan 0.000 0.461 245 A N 2.501 125.318 122.820 -0.006 0.000 2.545 245 A HA -0.080 4.240 4.320 -0.000 0.000 0.253 245 A C 1.069 178.618 177.584 -0.059 0.000 1.074 245 A CA 0.208 52.246 52.037 0.002 0.000 0.760 245 A CB 0.218 19.236 19.000 0.030 0.000 1.005 245 A HN 0.964 nan 8.150 nan 0.000 0.506 246 Q N 1.713 121.429 119.800 -0.140 0.000 2.137 246 Q HA 0.050 4.390 4.340 -0.000 0.000 0.198 246 Q C -0.790 174.885 176.000 -0.541 0.000 0.960 246 Q CA 0.928 56.480 55.803 -0.419 0.000 0.847 246 Q CB 0.111 28.416 28.738 -0.721 0.000 0.915 246 Q HN 0.769 nan 8.270 nan 0.000 0.448 247 F N 0.519 120.494 119.950 0.042 0.000 2.402 247 F HA 0.423 4.950 4.527 -0.000 0.000 0.355 247 F C -0.803 175.018 175.800 0.036 0.000 1.123 247 F CA -1.000 57.026 58.000 0.043 0.000 1.021 247 F CB 1.650 40.683 39.000 0.055 0.000 1.160 247 F HN -0.310 nan 8.300 nan 0.000 0.451 248 V N 5.170 125.167 119.914 0.140 0.000 2.378 248 V HA 0.301 4.420 4.120 -0.000 0.000 0.288 248 V C -0.469 175.679 176.094 0.090 0.000 1.016 248 V CA -0.737 61.617 62.300 0.090 0.000 0.840 248 V CB 1.662 33.512 31.823 0.045 0.000 0.994 248 V HN 0.551 nan 8.190 nan 0.000 0.431 249 L N 7.346 128.618 121.223 0.083 0.000 2.319 249 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 249 L C 0.260 177.168 176.870 0.064 0.000 1.099 249 L CA 0.627 55.511 54.840 0.074 0.000 0.828 249 L CB 0.304 42.406 42.059 0.072 0.000 1.150 249 L HN 0.550 nan 8.230 nan 0.000 0.442 250 R N 3.590 124.127 120.500 0.061 0.000 2.803 250 R HA 0.532 4.872 4.340 -0.000 0.000 0.276 250 R C 0.807 177.143 176.300 0.061 0.000 0.978 250 R CA -0.178 55.955 56.100 0.056 0.000 0.939 250 R CB 1.643 31.968 30.300 0.042 0.000 1.179 250 R HN 0.818 nan 8.270 nan 0.000 0.472 251 A N 1.360 124.220 122.820 0.067 0.000 1.927 251 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 251 A C 1.983 179.605 177.584 0.063 0.000 1.185 251 A CA 2.614 54.696 52.037 0.075 0.000 0.639 251 A CB -0.738 18.305 19.000 0.072 0.000 0.820 251 A HN 0.842 nan 8.150 nan 0.000 0.451 252 S N 0.146 115.870 115.700 0.039 0.000 2.419 252 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 252 S C 1.131 175.751 174.600 0.034 0.000 1.019 252 S CA 1.430 59.637 58.200 0.012 0.000 0.982 252 S CB -0.531 62.655 63.200 -0.023 0.000 0.789 252 S HN 0.593 nan 8.310 nan 0.000 0.490 253 D N 1.750 122.186 120.400 0.060 0.000 2.312 253 D HA 0.093 4.733 4.640 -0.000 0.000 0.211 253 D C 1.403 177.770 176.300 0.111 0.000 0.964 253 D CA 0.493 54.551 54.000 0.097 0.000 0.877 253 D CB -0.297 40.544 40.800 0.067 0.000 0.924 253 D HN 0.441 nan 8.370 nan 0.000 0.515 254 L N 1.612 122.874 121.223 0.065 0.000 2.650 254 L HA -0.021 4.318 4.340 -0.000 0.000 0.235 254 L C 2.197 179.092 176.870 0.042 0.000 1.149 254 L CA 0.072 54.897 54.840 -0.026 0.000 0.887 254 L CB -0.578 41.430 42.059 -0.084 0.000 1.021 254 L HN 0.183 nan 8.230 nan 0.000 0.441 255 H N 0.798 119.852 119.070 -0.027 0.000 2.456 255 H HA -0.113 4.443 4.556 -0.000 0.000 0.296 255 H C 0.860 176.180 175.328 -0.013 0.000 1.079 255 H CA 1.566 57.611 56.048 -0.006 0.000 1.322 255 H CB -0.307 29.455 29.762 -0.000 0.000 1.388 255 H HN 0.502 nan 8.280 nan 0.000 0.538 256 N N 0.837 119.343 118.700 -0.323 0.000 2.338 256 N HA 0.289 5.028 4.740 -0.000 0.000 0.251 256 N C -0.207 175.180 175.510 -0.206 0.000 1.199 256 N CA 0.074 52.917 53.050 -0.345 0.000 0.879 256 N CB 0.241 38.375 38.487 -0.587 0.000 1.159 256 N HN 0.426 nan 8.380 nan 0.000 0.514 257 A N 0.910 123.639 122.820 -0.151 0.000 2.340 257 A HA 0.348 4.668 4.320 -0.000 0.000 0.268 257 A C 0.467 178.013 177.584 -0.063 0.000 1.100 257 A CA -0.575 51.367 52.037 -0.159 0.000 0.803 257 A CB 0.759 19.564 19.000 -0.325 0.000 1.043 257 A HN 0.176 nan 8.150 nan 0.000 0.488 258 K N 1.304 121.665 120.400 -0.064 0.000 2.436 258 K HA 0.137 4.457 4.320 -0.000 0.000 0.275 258 K C 1.273 177.924 176.600 0.084 0.000 0.999 258 K CA 0.579 56.852 56.287 -0.022 0.000 0.980 258 K CB 0.672 33.138 32.500 -0.057 0.000 0.919 258 K HN 0.740 nan 8.250 nan 0.000 0.484 259 A N 3.298 126.148 122.820 0.050 0.000 2.019 259 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 259 A C 1.643 179.225 177.584 -0.003 0.000 1.164 259 A CA 1.692 53.756 52.037 0.044 0.000 0.644 259 A CB -0.472 18.518 19.000 -0.016 0.000 0.805 259 A HN 0.902 nan 8.150 nan 0.000 0.449 260 N N -0.869 117.820 118.700 -0.018 0.000 2.467 260 N HA -0.032 4.707 4.740 -0.000 0.000 0.184 260 N C 0.800 176.288 175.510 -0.037 0.000 1.106 260 N CA 0.145 53.158 53.050 -0.062 0.000 0.892 260 N CB -0.263 38.179 38.487 -0.074 0.000 0.969 260 N HN 0.416 nan 8.380 nan 0.000 0.454 261 M N 1.529 121.163 119.600 0.056 0.000 2.239 261 M HA 0.109 4.588 4.480 -0.000 0.000 0.348 261 M C -0.802 175.572 176.300 0.123 0.000 1.239 261 M CA 0.432 55.766 55.300 0.058 0.000 1.114 261 M CB 0.531 33.128 32.600 -0.004 0.000 1.641 261 M HN -0.137 nan 8.290 nan 0.000 0.453 262 K N 2.918 123.339 120.400 0.034 0.000 2.316 262 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 262 K C -1.422 175.242 176.600 0.106 0.000 0.934 262 K CA -0.522 55.795 56.287 0.051 0.000 0.802 262 K CB 2.195 34.645 32.500 -0.083 0.000 1.171 262 K HN 0.495 nan 8.250 nan 0.000 0.426 263 V N 5.181 125.200 119.914 0.175 0.000 2.348 263 V HA 0.363 4.483 4.120 -0.000 0.000 0.270 263 V C -0.261 176.009 176.094 0.294 0.000 1.037 263 V CA -0.667 61.763 62.300 0.217 0.000 0.872 263 V CB 0.187 32.184 31.823 0.290 0.000 1.002 263 V HN 0.524 nan 8.190 nan 0.000 0.464 264 L N 4.773 126.117 121.223 0.202 0.000 2.331 264 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 264 L C -0.462 176.336 176.870 -0.120 0.000 1.022 264 L CA -0.635 54.294 54.840 0.147 0.000 0.812 264 L CB 1.808 43.967 42.059 0.166 0.000 1.257 264 L HN 0.589 nan 8.230 nan 0.000 0.435 265 H N 2.697 121.632 119.070 -0.225 0.000 2.947 265 H HA 0.263 4.819 4.556 -0.000 0.000 0.354 265 H C -2.464 172.700 175.328 -0.273 0.000 1.085 265 H CA -1.716 54.085 56.048 -0.411 0.000 1.253 265 H CB 2.909 32.416 29.762 -0.424 0.000 1.757 265 H HN 0.193 nan 8.280 nan 0.000 0.523 266 P HA -0.081 nan 4.420 nan 0.000 0.216 266 P C -0.060 177.350 177.300 0.182 0.000 1.150 266 P CA 1.048 64.206 63.100 0.097 0.000 0.843 266 P CB 0.351 32.114 31.700 0.104 0.000 0.787 267 L N -4.568 116.856 121.223 0.334 0.000 0.585 267 L HA -0.094 4.246 4.340 -0.000 0.000 0.356 267 L C -2.258 174.676 176.870 0.107 0.000 0.963 267 L CA -1.032 53.835 54.840 0.045 0.000 1.223 267 L CB -1.782 40.261 42.059 -0.026 0.000 0.011 267 L HN 0.021 nan 8.230 nan 0.000 0.091 268 P HA 0.103 nan 4.420 nan 0.000 0.269 268 P C -1.122 176.092 177.300 -0.143 0.000 1.209 268 P CA -0.012 63.066 63.100 -0.035 0.000 0.776 268 P CB 0.677 32.382 31.700 0.007 0.000 0.876 269 R N 1.970 122.279 120.500 -0.318 0.000 2.720 269 R HA 0.545 4.884 4.340 -0.000 0.000 0.272 269 R C -0.749 175.477 176.300 -0.122 0.000 0.991 269 R CA -0.755 55.142 56.100 -0.338 0.000 1.010 269 R CB 0.525 30.415 30.300 -0.683 0.000 1.141 269 R HN 0.283 nan 8.270 nan 0.000 0.494 270 V N 0.497 120.379 119.914 -0.052 0.000 5.707 270 V HA 0.044 4.164 4.120 -0.000 0.000 0.154 270 V C 1.336 177.417 176.094 -0.023 0.000 1.079 270 V CA 0.791 63.076 62.300 -0.025 0.000 1.339 270 V CB 0.256 32.077 31.823 -0.002 0.000 2.372 270 V HN 0.945 nan 8.190 nan 0.000 0.319 271 D N 0.389 120.787 120.400 -0.005 0.000 2.348 271 D HA -0.117 4.523 4.640 -0.000 0.000 0.211 271 D C 1.507 177.812 176.300 0.007 0.000 0.998 271 D CA 0.742 54.741 54.000 -0.001 0.000 0.873 271 D CB -0.152 40.648 40.800 0.001 0.000 0.925 271 D HN 0.648 nan 8.370 nan 0.000 0.524 272 E N 1.659 121.871 120.200 0.021 0.000 2.204 272 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 272 E C 0.914 177.531 176.600 0.029 0.000 0.989 272 E CA 0.416 56.843 56.400 0.044 0.000 0.824 272 E CB -0.125 29.625 29.700 0.083 0.000 0.756 272 E HN 0.410 nan 8.360 nan 0.000 0.477 273 I N 1.658 122.215 120.570 -0.021 0.000 2.382 273 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 273 I C -0.121 175.985 176.117 -0.019 0.000 1.002 273 I CA -1.072 60.206 61.300 -0.036 0.000 1.135 273 I CB 1.769 39.665 38.000 -0.174 0.000 1.288 273 I HN -0.046 nan 8.210 nan 0.000 0.448 274 A N 3.763 126.598 122.820 0.025 0.000 2.477 274 A HA 0.253 4.573 4.320 -0.000 0.000 0.246 274 A C 1.448 179.067 177.584 0.058 0.000 1.078 274 A CA -0.026 52.032 52.037 0.036 0.000 0.770 274 A CB 0.140 19.165 19.000 0.042 0.000 1.011 274 A HN 0.893 nan 8.150 nan 0.000 0.494 275 T N -0.513 114.077 114.554 0.060 0.000 2.996 275 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 275 T C 0.829 175.591 174.700 0.103 0.000 1.126 275 T CA 1.411 63.565 62.100 0.091 0.000 1.103 275 T CB -0.448 68.466 68.868 0.077 0.000 0.870 275 T HN 0.781 nan 8.240 nan 0.000 0.528 276 D N 1.120 121.570 120.400 0.084 0.000 2.347 276 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 276 D C 1.800 178.159 176.300 0.100 0.000 0.976 276 D CA 0.102 54.150 54.000 0.079 0.000 0.884 276 D CB -0.642 40.194 40.800 0.060 0.000 0.915 276 D HN 0.420 nan 8.370 nan 0.000 0.526 277 V N 1.227 121.218 119.914 0.129 0.000 2.548 277 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 277 V C 1.589 177.784 176.094 0.168 0.000 1.055 277 V CA 1.686 64.084 62.300 0.164 0.000 1.065 277 V CB -0.485 31.467 31.823 0.214 0.000 0.681 277 V HN 0.048 nan 8.190 nan 0.000 0.462 278 D N 0.698 121.208 120.400 0.182 0.000 2.182 278 D HA -0.173 4.466 4.640 -0.000 0.000 0.201 278 D C 1.953 178.301 176.300 0.079 0.000 0.986 278 D CA 1.131 55.218 54.000 0.145 0.000 0.847 278 D CB -0.252 40.676 40.800 0.213 0.000 0.942 278 D HN 0.365 nan 8.370 nan 0.000 0.467 279 K N 0.062 120.512 120.400 0.083 0.000 2.487 279 K HA 0.073 4.393 4.320 -0.000 0.000 0.192 279 K C 0.629 177.263 176.600 0.056 0.000 1.027 279 K CA 0.093 56.415 56.287 0.059 0.000 1.054 279 K CB 0.192 32.725 32.500 0.054 0.000 0.824 279 K HN 0.241 nan 8.250 nan 0.000 0.510 280 T N -1.979 112.620 114.554 0.076 0.000 2.918 280 T HA 0.238 4.588 4.350 -0.000 0.000 0.283 280 T C -1.690 173.042 174.700 0.054 0.000 1.001 280 T CA -1.940 60.211 62.100 0.085 0.000 1.041 280 T CB 1.321 70.288 68.868 0.164 0.000 1.028 280 T HN -0.157 nan 8.240 nan 0.000 0.511 281 P HA -0.061 nan 4.420 nan 0.000 0.234 281 P C 0.867 178.139 177.300 -0.046 0.000 1.167 281 P CA 0.874 63.947 63.100 -0.045 0.000 0.763 281 P CB -0.044 31.567 31.700 -0.148 0.000 0.835 282 H N -0.280 118.837 119.070 0.079 0.000 2.551 282 H HA 0.282 4.838 4.556 -0.000 0.000 0.266 282 H C 0.940 176.329 175.328 0.102 0.000 0.964 282 H CA 0.095 56.184 56.048 0.069 0.000 1.180 282 H CB 0.139 29.932 29.762 0.051 0.000 1.408 282 H HN 0.110 nan 8.280 nan 0.000 0.563 283 A N 0.442 123.356 122.820 0.157 0.000 2.366 283 A HA 0.148 4.468 4.320 -0.000 0.000 0.272 283 A C 0.063 177.603 177.584 -0.074 0.000 1.135 283 A CA -0.266 51.701 52.037 -0.116 0.000 0.804 283 A CB 0.138 18.969 19.000 -0.281 0.000 1.064 283 A HN 0.640 nan 8.150 nan 0.000 0.499 284 W N 3.450 124.454 121.300 -0.494 0.000 1.460 284 W HA 0.086 4.746 4.660 -0.000 0.000 0.226 284 W C -0.291 176.092 176.519 -0.227 0.000 0.808 284 W CA -0.047 57.136 57.345 -0.270 0.000 1.278 284 W CB 0.216 29.620 29.460 -0.094 0.000 0.927 284 W HN 1.061 nan 8.180 nan 0.000 0.442 285 Y N -1.835 118.417 120.300 -0.080 0.000 2.439 285 Y HA 0.000 4.550 4.550 -0.000 0.000 0.292 285 Y C 1.702 177.454 175.900 -0.246 0.000 1.130 285 Y CA 0.846 58.828 58.100 -0.197 0.000 1.254 285 Y CB -1.255 36.999 38.460 -0.344 0.000 1.000 285 Y HN -0.222 nan 8.280 nan 0.000 0.554 286 F N 0.604 120.501 119.950 -0.090 0.000 2.387 286 F HA 0.004 4.531 4.527 -0.000 0.000 0.294 286 F C 2.098 177.804 175.800 -0.157 0.000 1.093 286 F CA 0.249 58.200 58.000 -0.082 0.000 1.420 286 F CB -0.689 38.244 39.000 -0.112 0.000 1.086 286 F HN 0.004 nan 8.300 nan 0.000 0.531 287 Q N 0.204 119.884 119.800 -0.200 0.000 2.050 287 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 287 Q C 2.260 178.247 176.000 -0.022 0.000 0.980 287 Q CA 1.726 57.350 55.803 -0.299 0.000 0.840 287 Q CB -0.548 27.601 28.738 -0.982 0.000 0.898 287 Q HN 0.451 nan 8.270 nan 0.000 0.424 288 Q N -0.088 119.752 119.800 0.067 0.000 2.133 288 Q HA -0.267 4.073 4.340 -0.000 0.000 0.208 288 Q C 1.844 177.936 176.000 0.153 0.000 0.991 288 Q CA 1.721 57.643 55.803 0.198 0.000 0.867 288 Q CB -0.208 28.665 28.738 0.226 0.000 0.911 288 Q HN 0.432 nan 8.270 nan 0.000 0.417 289 A N 0.240 123.133 122.820 0.122 0.000 1.873 289 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 289 A C 2.304 179.918 177.584 0.050 0.000 1.186 289 A CA 1.427 53.528 52.037 0.106 0.000 0.616 289 A CB -1.246 17.851 19.000 0.162 0.000 0.823 289 A HN 0.603 nan 8.150 nan 0.000 0.442 290 G N -0.129 108.699 108.800 0.046 0.000 2.442 290 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 290 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 290 G C 1.332 176.209 174.900 -0.038 0.000 1.141 290 G CA 1.087 46.183 45.100 -0.007 0.000 0.763 290 G HN 0.702 nan 8.290 nan 0.000 0.554 291 N N 0.443 119.215 118.700 0.119 0.000 2.573 291 N HA -0.019 4.720 4.740 -0.000 0.000 0.187 291 N C 2.203 177.739 175.510 0.042 0.000 1.107 291 N CA 0.296 53.499 53.050 0.255 0.000 0.918 291 N CB -0.043 38.751 38.487 0.511 0.000 0.966 291 N HN 0.345 nan 8.380 nan 0.000 0.448 292 G N 0.846 109.609 108.800 -0.061 0.000 2.471 292 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 292 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 292 G C 1.374 176.098 174.900 -0.294 0.000 1.125 292 G CA 0.178 45.192 45.100 -0.144 0.000 0.775 292 G HN 0.182 nan 8.290 nan 0.000 0.548 293 I N 0.372 120.681 120.570 -0.434 0.000 2.252 293 I HA -0.040 4.130 4.170 -0.000 0.000 0.245 293 I C 2.366 178.129 176.117 -0.589 0.000 1.102 293 I CA 0.967 61.928 61.300 -0.564 0.000 1.385 293 I CB -0.973 36.584 38.000 -0.740 0.000 1.064 293 I HN 0.080 nan 8.210 nan 0.000 0.414 294 F N 1.335 121.196 119.950 -0.148 0.000 2.128 294 F HA -0.003 4.524 4.527 -0.000 0.000 0.295 294 F C 2.706 178.307 175.800 -0.332 0.000 1.100 294 F CA 0.945 58.798 58.000 -0.245 0.000 1.260 294 F CB -1.479 37.323 39.000 -0.330 0.000 1.009 294 F HN -0.012 nan 8.300 nan 0.000 0.476 295 A N 0.238 122.894 122.820 -0.273 0.000 1.933 295 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 295 A C 2.342 179.823 177.584 -0.172 0.000 1.175 295 A CA 1.513 53.411 52.037 -0.232 0.000 0.628 295 A CB -0.620 18.279 19.000 -0.169 0.000 0.814 295 A HN 0.316 nan 8.150 nan 0.000 0.444 296 R N -0.905 119.446 120.500 -0.248 0.000 2.119 296 R HA -0.050 4.290 4.340 -0.000 0.000 0.222 296 R C 2.434 178.652 176.300 -0.137 0.000 1.088 296 R CA 1.203 57.113 56.100 -0.316 0.000 0.984 296 R CB -0.263 29.622 30.300 -0.693 0.000 0.884 296 R HN 0.670 nan 8.270 nan 0.000 0.447 297 Q N 0.345 120.083 119.800 -0.102 0.000 2.061 297 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 297 Q C 2.251 178.258 176.000 0.012 0.000 0.984 297 Q CA 1.741 57.536 55.803 -0.013 0.000 0.846 297 Q CB -0.195 28.554 28.738 0.019 0.000 0.902 297 Q HN 0.338 nan 8.270 nan 0.000 0.421 298 A N 0.775 123.591 122.820 -0.007 0.000 1.883 298 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 298 A C 2.050 179.654 177.584 0.034 0.000 1.186 298 A CA 1.374 53.415 52.037 0.008 0.000 0.624 298 A CB -0.715 18.271 19.000 -0.024 0.000 0.822 298 A HN 0.332 nan 8.150 nan 0.000 0.444 299 L N -0.340 120.905 121.223 0.037 0.000 2.017 299 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 299 L C 2.405 179.337 176.870 0.103 0.000 1.073 299 L CA 1.658 56.544 54.840 0.077 0.000 0.745 299 L CB -0.460 41.658 42.059 0.099 0.000 0.894 299 L HN 0.425 nan 8.230 nan 0.000 0.432 300 L N -0.990 120.304 121.223 0.118 0.000 2.079 300 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 300 L C 2.619 179.547 176.870 0.097 0.000 1.081 300 L CA 1.153 56.068 54.840 0.125 0.000 0.752 300 L CB -0.935 41.210 42.059 0.142 0.000 0.896 300 L HN 0.357 nan 8.230 nan 0.000 0.433 301 A N 0.164 123.032 122.820 0.081 0.000 1.873 301 A HA -0.126 4.193 4.320 -0.000 0.000 0.215 301 A C 2.237 179.874 177.584 0.089 0.000 1.186 301 A CA 1.371 53.453 52.037 0.075 0.000 0.616 301 A CB -0.621 18.413 19.000 0.056 0.000 0.823 301 A HN 0.349 nan 8.150 nan 0.000 0.442 302 L N -0.819 120.458 121.223 0.089 0.000 2.109 302 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 302 L C 2.455 179.416 176.870 0.152 0.000 1.086 302 L CA 0.689 55.593 54.840 0.106 0.000 0.760 302 L CB -0.433 41.677 42.059 0.085 0.000 0.910 302 L HN 0.221 nan 8.230 nan 0.000 0.437 303 V N -0.075 119.910 119.914 0.120 0.000 2.453 303 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 303 V C 1.971 178.137 176.094 0.119 0.000 1.048 303 V CA 1.437 63.789 62.300 0.086 0.000 1.049 303 V CB -0.103 31.750 31.823 0.050 0.000 0.672 303 V HN 0.356 nan 8.190 nan 0.000 0.457 304 L N -0.298 121.014 121.223 0.149 0.000 2.607 304 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 304 L C 0.240 177.270 176.870 0.267 0.000 1.123 304 L CA 0.223 55.169 54.840 0.176 0.000 0.890 304 L CB -0.059 42.064 42.059 0.108 0.000 1.103 304 L HN 0.343 nan 8.230 nan 0.000 0.468 305 N N 0.091 118.948 118.700 0.262 0.000 2.410 305 N HA 0.185 4.925 4.740 -0.000 0.000 0.287 305 N C 0.334 175.778 175.510 -0.110 0.000 1.044 305 N CA -0.324 52.779 53.050 0.088 0.000 0.881 305 N CB 2.234 40.745 38.487 0.040 0.000 1.405 305 N HN -0.002 nan 8.380 nan 0.000 0.490 306 R N 0.759 120.922 120.500 -0.561 0.000 2.120 306 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 306 R C -0.483 175.604 176.300 -0.355 0.000 1.123 306 R CA 1.330 56.857 56.100 -0.954 0.000 0.975 306 R CB 0.297 30.030 30.300 -0.946 0.000 0.866 306 R HN 0.564 nan 8.270 nan 0.000 0.446 307 D N -0.762 119.522 120.400 -0.194 0.000 2.857 307 D HA 0.281 4.921 4.640 -0.000 0.000 0.227 307 D C -1.262 175.006 176.300 -0.052 0.000 1.192 307 D CA -0.452 53.491 54.000 -0.095 0.000 0.857 307 D CB 2.006 42.758 40.800 -0.081 0.000 1.645 307 D HN -0.069 nan 8.370 nan 0.000 0.482 308 L N 1.463 122.673 121.223 -0.022 0.000 2.354 308 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 308 L C -0.478 176.390 176.870 -0.003 0.000 1.005 308 L CA -1.005 53.832 54.840 -0.005 0.000 0.819 308 L CB 2.118 44.184 42.059 0.011 0.000 1.311 308 L HN 0.132 nan 8.230 nan 0.000 0.423 309 V N 4.525 124.439 119.914 -0.000 0.000 2.462 309 V HA 0.565 4.685 4.120 -0.000 0.000 0.288 309 V C -0.394 175.704 176.094 0.006 0.000 1.020 309 V CA -0.382 61.919 62.300 0.002 0.000 0.857 309 V CB 1.852 33.673 31.823 -0.002 0.000 1.013 309 V HN 0.697 nan 8.190 nan 0.000 0.431 310 L N 0.000 121.228 121.223 0.009 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.846 54.840 0.011 0.000 0.813 310 L CB 0.000 42.067 42.059 0.014 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502