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 2a0f_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 QKERLAPSEY 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 N N 0.220 118.904 118.700 -0.026 0.000 2.407 2 N HA 0.317 5.055 4.740 -0.002 0.000 0.250 2 N C -1.562 174.019 175.510 0.118 0.000 1.236 2 N CA -0.313 52.755 53.050 0.029 0.000 0.879 2 N CB 0.675 39.160 38.487 -0.003 0.000 1.088 2 N HN 0.036 nan 8.380 nan 0.000 0.450 3 P HA -0.182 nan 4.420 nan 0.000 0.208 3 P C 0.998 178.376 177.300 0.130 0.000 1.189 3 P CA 1.319 64.479 63.100 0.099 0.000 0.931 3 P CB 0.057 31.800 31.700 0.071 0.000 0.783 4 L N -2.891 118.411 121.223 0.132 0.000 2.642 4 L HA -0.100 4.238 4.340 -0.002 0.000 0.236 4 L C 1.223 178.202 176.870 0.183 0.000 1.169 4 L CA -0.066 54.856 54.840 0.136 0.000 0.851 4 L CB -1.218 40.920 42.059 0.132 0.000 0.968 4 L HN 0.064 nan 8.230 nan 0.000 0.453 5 Y N 1.424 121.756 120.300 0.053 0.000 2.702 5 Y HA -0.184 4.364 4.550 -0.002 0.000 0.336 5 Y C 1.372 177.305 175.900 0.056 0.000 1.235 5 Y CA -0.097 58.036 58.100 0.055 0.000 1.492 5 Y CB 0.424 38.909 38.460 0.043 0.000 1.308 5 Y HN 0.173 nan 8.280 nan 0.000 0.589 6 Q N 1.315 120.638 119.800 -0.795 0.000 2.222 6 Q HA -0.338 4.001 4.340 -0.002 0.000 0.207 6 Q C 0.014 175.909 176.000 -0.174 0.000 0.743 6 Q CA 1.615 57.087 55.803 -0.551 0.000 1.425 6 Q CB -0.784 27.556 28.738 -0.663 0.000 1.853 6 Q HN 0.741 nan 8.270 nan 0.000 0.628 7 K N -0.208 120.156 120.400 -0.060 0.000 2.156 7 K HA 0.210 4.528 4.320 -0.002 0.000 0.242 7 K C 0.184 176.900 176.600 0.193 0.000 1.033 7 K CA -0.056 56.240 56.287 0.015 0.000 0.878 7 K CB 0.298 32.831 32.500 0.054 0.000 1.057 7 K HN 0.228 nan 8.250 nan 0.000 0.505 8 H N -0.174 118.898 119.070 0.004 0.000 2.621 8 H HA 0.315 4.870 4.556 -0.002 0.000 0.360 8 H C -0.862 174.490 175.328 0.040 0.000 1.163 8 H CA -1.164 54.894 56.048 0.016 0.000 1.194 8 H CB 1.512 31.275 29.762 0.002 0.000 1.649 8 H HN 0.178 nan 8.280 nan 0.000 0.532 9 I N 3.770 124.418 120.570 0.132 0.000 2.307 9 I HA 0.065 4.234 4.170 -0.002 0.000 0.289 9 I C 0.771 176.940 176.117 0.087 0.000 1.021 9 I CA 0.415 61.783 61.300 0.114 0.000 1.224 9 I CB 0.460 38.535 38.000 0.124 0.000 1.376 9 I HN 0.578 nan 8.210 nan 0.000 0.470 10 I N 1.228 121.854 120.570 0.094 0.000 3.663 10 I HA 0.429 4.598 4.170 -0.002 0.000 0.263 10 I C 0.187 176.352 176.117 0.079 0.000 1.104 10 I CA -0.007 61.336 61.300 0.072 0.000 1.426 10 I CB 0.817 38.854 38.000 0.061 0.000 1.771 10 I HN 0.339 nan 8.210 nan 0.000 0.402 11 S N 1.051 116.799 115.700 0.080 0.000 2.614 11 S HA 0.536 5.004 4.470 -0.002 0.000 0.288 11 S C 0.727 175.380 174.600 0.088 0.000 1.137 11 S CA -0.746 57.505 58.200 0.086 0.000 0.992 11 S CB 1.441 64.680 63.200 0.065 0.000 1.026 11 S HN 0.302 nan 8.310 nan 0.000 0.486 12 I N 3.961 124.593 120.570 0.103 0.000 2.335 12 I HA -0.116 4.052 4.170 -0.002 0.000 0.251 12 I C 1.336 177.501 176.117 0.079 0.000 1.129 12 I CA 1.345 62.704 61.300 0.099 0.000 1.402 12 I CB -1.515 36.554 38.000 0.115 0.000 1.069 12 I HN 0.588 nan 8.210 nan 0.000 0.424 13 N N 0.721 119.466 118.700 0.076 0.000 2.501 13 N HA -0.093 4.646 4.740 -0.002 0.000 0.195 13 N C 0.862 176.396 175.510 0.039 0.000 1.213 13 N CA 0.358 53.441 53.050 0.056 0.000 0.864 13 N CB -0.198 38.327 38.487 0.062 0.000 0.999 13 N HN 0.360 nan 8.380 nan 0.000 0.454 14 D N -1.138 119.288 120.400 0.044 0.000 2.398 14 D HA 0.206 4.845 4.640 -0.002 0.000 0.210 14 D C 0.568 176.886 176.300 0.031 0.000 1.094 14 D CA 0.217 54.237 54.000 0.033 0.000 0.839 14 D CB 0.651 41.474 40.800 0.040 0.000 0.963 14 D HN 0.103 nan 8.370 nan 0.000 0.506 15 L N -1.439 119.805 121.223 0.035 0.000 2.704 15 L HA 0.554 4.893 4.340 -0.002 0.000 0.218 15 L C 0.974 177.849 176.870 0.008 0.000 1.767 15 L CA -0.474 54.383 54.840 0.029 0.000 2.905 15 L CB -0.199 41.888 42.059 0.047 0.000 2.715 15 L HN -0.023 nan 8.230 nan 0.000 0.759 16 S N -1.882 113.815 115.700 -0.005 0.000 4.267 16 S HA 0.325 4.793 4.470 -0.002 0.000 0.252 16 S C 0.429 174.958 174.600 -0.119 0.000 1.024 16 S CA -0.607 57.562 58.200 -0.052 0.000 1.207 16 S CB 1.799 64.966 63.200 -0.056 0.000 1.873 16 S HN 0.386 nan 8.310 nan 0.000 0.562 17 R N 0.341 120.718 120.500 -0.205 0.000 2.580 17 R HA 0.304 4.643 4.340 -0.002 0.000 0.169 17 R C 1.032 177.211 176.300 -0.200 0.000 1.399 17 R CA 0.657 56.485 56.100 -0.453 0.000 1.206 17 R CB -0.710 29.194 30.300 -0.659 0.000 1.215 17 R HN 0.523 nan 8.270 nan 0.000 0.486 18 D N 1.377 121.695 120.400 -0.137 0.000 2.315 18 D HA -0.160 4.478 4.640 -0.002 0.000 0.211 18 D C 1.066 177.370 176.300 0.007 0.000 0.977 18 D CA 1.280 55.258 54.000 -0.036 0.000 0.894 18 D CB -0.132 40.649 40.800 -0.032 0.000 0.910 18 D HN 0.231 nan 8.370 nan 0.000 0.490 19 D N -0.861 119.540 120.400 0.002 0.000 2.097 19 D HA -0.081 4.558 4.640 -0.002 0.000 0.197 19 D C 2.115 178.454 176.300 0.065 0.000 0.984 19 D CA 0.529 54.549 54.000 0.033 0.000 0.826 19 D CB -0.044 40.774 40.800 0.030 0.000 0.973 19 D HN 0.188 nan 8.370 nan 0.000 0.460 20 L N 0.459 121.738 121.223 0.093 0.000 1.951 20 L HA -0.303 4.035 4.340 -0.002 0.000 0.222 20 L C 1.953 178.883 176.870 0.100 0.000 1.078 20 L CA 1.748 56.663 54.840 0.125 0.000 0.778 20 L CB -1.160 41.022 42.059 0.205 0.000 0.893 20 L HN 0.054 nan 8.230 nan 0.000 0.436 21 N N 0.142 118.904 118.700 0.104 0.000 2.307 21 N HA -0.302 4.436 4.740 -0.002 0.000 0.201 21 N C 1.494 177.031 175.510 0.045 0.000 0.943 21 N CA 1.808 54.899 53.050 0.068 0.000 0.941 21 N CB -0.812 37.715 38.487 0.067 0.000 1.057 21 N HN 0.177 nan 8.380 nan 0.000 0.601 22 L N 0.133 121.388 121.223 0.053 0.000 2.017 22 L HA -0.101 4.237 4.340 -0.002 0.000 0.208 22 L C 1.990 178.892 176.870 0.053 0.000 1.073 22 L CA 1.285 56.155 54.840 0.049 0.000 0.745 22 L CB -0.376 41.717 42.059 0.057 0.000 0.894 22 L HN 0.089 nan 8.230 nan 0.000 0.432 23 V N -0.901 119.053 119.914 0.067 0.000 2.453 23 V HA -0.248 3.870 4.120 -0.002 0.000 0.247 23 V C 2.383 178.516 176.094 0.065 0.000 1.048 23 V CA 1.530 63.877 62.300 0.078 0.000 1.049 23 V CB -0.504 31.376 31.823 0.096 0.000 0.672 23 V HN 0.362 nan 8.190 nan 0.000 0.457 24 L N 0.413 121.660 121.223 0.040 0.000 2.083 24 L HA -0.139 4.199 4.340 -0.002 0.000 0.209 24 L C 2.714 179.557 176.870 -0.045 0.000 1.083 24 L CA 1.586 56.414 54.840 -0.020 0.000 0.752 24 L CB -0.788 41.243 42.059 -0.047 0.000 0.899 24 L HN 0.339 nan 8.230 nan 0.000 0.433 25 A N -0.419 122.393 122.820 -0.013 0.000 1.898 25 A HA -0.179 4.139 4.320 -0.002 0.000 0.216 25 A C 2.388 179.975 177.584 0.005 0.000 1.181 25 A CA 2.191 54.219 52.037 -0.015 0.000 0.620 25 A CB -0.924 18.076 19.000 0.001 0.000 0.819 25 A HN 0.380 nan 8.150 nan 0.000 0.442 26 T N 0.599 115.172 114.554 0.032 0.000 2.684 26 T HA -0.102 4.246 4.350 -0.002 0.000 0.267 26 T C 2.223 176.969 174.700 0.077 0.000 1.036 26 T CA 1.860 63.992 62.100 0.054 0.000 1.148 26 T CB -0.576 68.335 68.868 0.071 0.000 0.863 26 T HN 0.612 nan 8.240 nan 0.000 0.436 27 A N 1.797 124.673 122.820 0.094 0.000 1.841 27 A HA 0.123 4.441 4.320 -0.002 0.000 0.216 27 A C 2.709 180.374 177.584 0.135 0.000 1.199 27 A CA 2.043 54.183 52.037 0.172 0.000 0.621 27 A CB -1.410 17.733 19.000 0.238 0.000 0.835 27 A HN 0.526 nan 8.150 nan 0.000 0.445 28 A N -0.451 122.359 122.820 -0.016 0.000 2.084 28 A HA -0.217 4.102 4.320 -0.002 0.000 0.221 28 A C 2.016 179.603 177.584 0.005 0.000 1.161 28 A CA 2.007 54.006 52.037 -0.062 0.000 0.653 28 A CB -0.494 18.410 19.000 -0.159 0.000 0.802 28 A HN 0.622 nan 8.150 nan 0.000 0.457 29 K N -0.928 119.490 120.400 0.030 0.000 2.228 29 K HA 0.146 4.464 4.320 -0.002 0.000 0.202 29 K C 1.554 178.194 176.600 0.067 0.000 1.051 29 K CA 0.853 57.163 56.287 0.038 0.000 0.960 29 K CB -0.128 32.393 32.500 0.035 0.000 0.743 29 K HN 0.487 nan 8.250 nan 0.000 0.458 30 L N 0.732 122.021 121.223 0.110 0.000 2.221 30 L HA 0.013 4.352 4.340 -0.002 0.000 0.202 30 L C 2.361 179.343 176.870 0.186 0.000 1.074 30 L CA 0.571 55.505 54.840 0.155 0.000 0.795 30 L CB -0.234 41.944 42.059 0.199 0.000 0.960 30 L HN 0.011 nan 8.230 nan 0.000 0.458 31 K N 0.858 121.344 120.400 0.143 0.000 2.366 31 K HA -0.219 4.100 4.320 -0.002 0.000 0.202 31 K C 1.611 178.215 176.600 0.005 0.000 1.045 31 K CA 1.282 57.521 56.287 -0.081 0.000 0.934 31 K CB 0.102 32.440 32.500 -0.270 0.000 0.746 31 K HN 0.350 nan 8.250 nan 0.000 0.470 32 A N 0.782 123.628 122.820 0.044 0.000 1.972 32 A HA 0.060 4.379 4.320 -0.002 0.000 0.219 32 A C 0.591 178.206 177.584 0.052 0.000 1.467 32 A CA 0.427 52.486 52.037 0.036 0.000 0.631 32 A CB -0.044 18.971 19.000 0.024 0.000 1.143 32 A HN 0.361 nan 8.150 nan 0.000 0.502 33 N N 0.285 119.017 118.700 0.053 0.000 2.504 33 N HA 0.412 5.151 4.740 -0.002 0.000 0.280 33 N C -3.072 172.474 175.510 0.060 0.000 1.052 33 N CA -1.432 51.648 53.050 0.050 0.000 0.887 33 N CB 1.905 40.413 38.487 0.034 0.000 1.323 33 N HN 0.097 nan 8.380 nan 0.000 0.509 34 P HA 0.259 nan 4.420 nan 0.000 0.297 34 P C -1.261 176.067 177.300 0.047 0.000 1.303 34 P CA -0.174 62.968 63.100 0.070 0.000 0.753 34 P CB 0.685 32.432 31.700 0.078 0.000 1.281 35 Q N -1.069 118.756 119.800 0.042 0.000 3.660 35 Q HA 0.242 4.581 4.340 -0.002 0.000 0.194 35 Q C -2.465 173.546 176.000 0.020 0.000 0.872 35 Q CA -0.839 54.981 55.803 0.027 0.000 0.756 35 Q CB 0.905 29.659 28.738 0.027 0.000 1.443 35 Q HN 0.185 nan 8.270 nan 0.000 0.460 36 P HA -0.009 nan 4.420 nan 0.000 0.235 36 P C -0.167 177.129 177.300 -0.007 0.000 1.720 36 P CA 0.800 63.903 63.100 0.004 0.000 1.003 36 P CB 0.203 31.903 31.700 0.000 0.000 1.968 37 E N -1.193 119.002 120.200 -0.008 0.000 1.833 37 E HA 0.018 4.367 4.350 -0.002 0.000 0.220 37 E C 1.252 177.835 176.600 -0.029 0.000 1.055 37 E CA -0.162 56.221 56.400 -0.029 0.000 1.368 37 E CB -1.079 28.605 29.700 -0.027 0.000 4.088 37 E HN 0.030 nan 8.360 nan 0.000 0.925 38 L N 1.112 122.332 121.223 -0.005 0.000 2.256 38 L HA -0.149 4.190 4.340 -0.002 0.000 0.218 38 L C 0.289 177.168 176.870 0.014 0.000 1.089 38 L CA 1.433 56.277 54.840 0.007 0.000 0.777 38 L CB 0.008 42.081 42.059 0.023 0.000 0.890 38 L HN 0.214 nan 8.230 nan 0.000 0.439 39 L N -0.356 120.875 121.223 0.012 0.000 2.839 39 L HA 0.244 4.583 4.340 -0.002 0.000 0.259 39 L C -0.049 176.820 176.870 -0.001 0.000 1.369 39 L CA -0.587 54.271 54.840 0.030 0.000 0.845 39 L CB 0.613 42.709 42.059 0.062 0.000 1.181 39 L HN -0.065 nan 8.230 nan 0.000 0.529 40 K N -0.211 120.135 120.400 -0.089 0.000 2.118 40 K HA 0.305 4.624 4.320 -0.002 0.000 0.240 40 K C 0.821 177.329 176.600 -0.153 0.000 1.035 40 K CA 0.480 56.636 56.287 -0.219 0.000 0.899 40 K CB 0.289 32.495 32.500 -0.491 0.000 1.085 40 K HN 0.322 nan 8.250 nan 0.000 0.498 41 H N -1.113 117.985 119.070 0.047 0.000 5.009 41 H HA -0.298 4.256 4.556 -0.002 0.000 0.059 41 H C -0.391 174.969 175.328 0.054 0.000 0.567 41 H CA 1.746 57.822 56.048 0.047 0.000 0.993 41 H CB -1.117 28.672 29.762 0.045 0.000 0.557 41 H HN 0.488 nan 8.280 nan 0.000 0.791 42 K N 2.063 122.585 120.400 0.203 0.000 2.558 42 K HA 0.083 4.401 4.320 -0.002 0.000 0.269 42 K C -0.725 175.941 176.600 0.111 0.000 0.999 42 K CA 1.050 57.420 56.287 0.139 0.000 1.103 42 K CB 0.433 33.004 32.500 0.117 0.000 0.800 42 K HN 0.139 nan 8.250 nan 0.000 0.475 43 V N 4.840 124.810 119.914 0.093 0.000 2.487 43 V HA 0.405 4.523 4.120 -0.002 0.000 0.298 43 V C -0.490 175.636 176.094 0.054 0.000 1.028 43 V CA -0.852 61.491 62.300 0.071 0.000 0.860 43 V CB 1.287 33.153 31.823 0.072 0.000 0.991 43 V HN 0.481 nan 8.190 nan 0.000 0.427 44 I N 3.733 124.320 120.570 0.028 0.000 2.411 44 I HA 0.642 4.811 4.170 -0.002 0.000 0.284 44 I C 0.605 176.698 176.117 -0.040 0.000 1.012 44 I CA -0.440 60.860 61.300 0.000 0.000 1.119 44 I CB 1.860 39.860 38.000 0.000 0.000 1.261 44 I HN 0.675 nan 8.210 nan 0.000 0.448 45 A N 3.806 126.600 122.820 -0.044 0.000 2.491 45 A HA 0.292 4.611 4.320 -0.002 0.000 0.261 45 A C 0.807 178.305 177.584 -0.144 0.000 1.101 45 A CA 0.083 52.066 52.037 -0.089 0.000 0.772 45 A CB 0.198 19.157 19.000 -0.068 0.000 1.043 45 A HN 0.691 nan 8.150 nan 0.000 0.501 46 S N 2.461 118.057 115.700 -0.174 0.000 2.577 46 S HA 0.230 4.698 4.470 -0.002 0.000 0.239 46 S C 0.091 174.601 174.600 -0.149 0.000 1.236 46 S CA -0.614 57.504 58.200 -0.136 0.000 1.233 46 S CB -1.428 61.663 63.200 -0.181 0.000 0.908 46 S HN 0.777 nan 8.310 nan 0.000 0.493 47 C N 2.392 121.463 119.300 -0.383 0.000 2.627 47 C HA 0.482 4.941 4.460 -0.002 0.000 0.404 47 C C -0.121 174.734 174.990 -0.224 0.000 1.340 47 C CA -0.923 57.498 59.018 -0.996 0.000 1.758 47 C CB -1.996 24.882 27.740 -1.436 0.000 2.501 47 C HN 0.549 nan 8.230 nan 0.000 0.588 48 F N 2.076 121.795 119.950 -0.386 0.000 2.449 48 F HA 0.458 4.984 4.527 -0.002 0.000 0.342 48 F C 0.346 176.186 175.800 0.068 0.000 1.127 48 F CA -1.376 56.603 58.000 -0.035 0.000 0.975 48 F CB 0.972 39.948 39.000 -0.039 0.000 1.146 48 F HN 0.520 nan 8.300 nan 0.000 0.444 49 F N 0.849 120.909 119.950 0.184 0.000 2.765 49 F HA 0.163 4.689 4.527 -0.002 0.000 0.302 49 F C 0.703 176.468 175.800 -0.058 0.000 1.111 49 F CA -0.035 58.014 58.000 0.082 0.000 1.359 49 F CB -0.089 38.854 39.000 -0.095 0.000 1.097 49 F HN 0.449 nan 8.300 nan 0.000 0.577 50 E N -0.573 119.700 120.200 0.122 0.000 2.430 50 E HA 0.683 5.032 4.350 -0.002 0.000 0.279 50 E C -0.903 175.770 176.600 0.121 0.000 1.003 50 E CA -1.287 55.150 56.400 0.061 0.000 0.801 50 E CB 1.468 31.165 29.700 -0.004 0.000 1.313 50 E HN -0.104 nan 8.360 nan 0.000 0.459 51 A N 1.175 124.044 122.820 0.081 0.000 2.536 51 A HA 0.444 4.763 4.320 -0.002 0.000 0.234 51 A C 0.162 177.833 177.584 0.144 0.000 1.076 51 A CA 0.797 52.889 52.037 0.092 0.000 0.769 51 A CB 0.222 19.251 19.000 0.048 0.000 1.020 51 A HN 0.653 nan 8.150 nan 0.000 0.508 52 S N -1.109 114.664 115.700 0.122 0.000 2.754 52 S HA 0.377 4.846 4.470 -0.002 0.000 0.302 52 S C 0.241 174.883 174.600 0.070 0.000 0.922 52 S CA 0.081 58.371 58.200 0.150 0.000 0.822 52 S CB 0.295 63.694 63.200 0.332 0.000 1.020 52 S HN 0.940 nan 8.310 nan 0.000 0.475 53 T N 3.593 118.187 114.554 0.067 0.000 3.348 53 T HA 0.194 4.543 4.350 -0.002 0.000 0.233 53 T C 1.762 176.481 174.700 0.032 0.000 0.960 53 T CA 0.264 62.376 62.100 0.020 0.000 1.343 53 T CB -0.221 68.653 68.868 0.010 0.000 1.068 53 T HN 0.559 nan 8.240 nan 0.000 0.410 54 R N 0.796 121.337 120.500 0.068 0.000 2.092 54 R HA -0.001 4.337 4.340 -0.002 0.000 0.231 54 R C 2.664 179.056 176.300 0.154 0.000 1.119 54 R CA 1.512 57.662 56.100 0.083 0.000 0.970 54 R CB -0.542 29.810 30.300 0.087 0.000 0.864 54 R HN 0.243 nan 8.270 nan 0.000 0.440 55 T N 0.112 114.823 114.554 0.261 0.000 2.904 55 T HA -0.077 4.271 4.350 -0.002 0.000 0.267 55 T C 1.771 176.755 174.700 0.473 0.000 1.059 55 T CA 1.020 63.377 62.100 0.429 0.000 1.137 55 T CB 0.052 69.253 68.868 0.555 0.000 0.879 55 T HN 0.194 nan 8.240 nan 0.000 0.467 56 R N -0.194 120.403 120.500 0.161 0.000 2.048 56 R HA 0.105 4.443 4.340 -0.002 0.000 0.224 56 R C 2.401 178.607 176.300 -0.157 0.000 1.163 56 R CA 0.908 56.762 56.100 -0.410 0.000 0.956 56 R CB -0.557 29.022 30.300 -1.202 0.000 0.849 56 R HN 0.344 nan 8.270 nan 0.000 0.435 57 L N 1.319 122.461 121.223 -0.135 0.000 1.957 57 L HA -0.318 4.020 4.340 -0.002 0.000 0.228 57 L C 2.756 179.616 176.870 -0.018 0.000 1.086 57 L CA 2.252 57.042 54.840 -0.084 0.000 0.796 57 L CB -0.998 41.020 42.059 -0.068 0.000 0.900 57 L HN 0.421 nan 8.230 nan 0.000 0.439 58 S N -0.552 115.151 115.700 0.006 0.000 2.399 58 S HA -0.344 4.124 4.470 -0.002 0.000 0.235 58 S C 1.974 176.579 174.600 0.008 0.000 1.063 58 S CA 2.067 60.258 58.200 -0.015 0.000 1.070 58 S CB -1.332 61.858 63.200 -0.017 0.000 0.904 58 S HN 0.381 nan 8.310 nan 0.000 0.456 59 F N 2.063 121.999 119.950 -0.023 0.000 2.146 59 F HA -0.005 4.521 4.527 -0.002 0.000 0.298 59 F C 2.734 178.498 175.800 -0.060 0.000 1.096 59 F CA 1.614 59.613 58.000 -0.001 0.000 1.275 59 F CB -0.081 38.965 39.000 0.077 0.000 1.008 59 F HN 0.278 nan 8.300 nan 0.000 0.480 60 E N -0.931 119.338 120.200 0.116 0.000 2.150 60 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 60 E C 1.889 178.442 176.600 -0.078 0.000 0.985 60 E CA 1.566 57.925 56.400 -0.068 0.000 0.814 60 E CB -0.144 29.443 29.700 -0.188 0.000 0.752 60 E HN 0.323 nan 8.360 nan 0.000 0.466 61 T N -0.069 114.472 114.554 -0.021 0.000 2.995 61 T HA -0.035 4.314 4.350 -0.002 0.000 0.269 61 T C 1.913 176.602 174.700 -0.017 0.000 1.091 61 T CA 0.629 62.725 62.100 -0.006 0.000 1.128 61 T CB 0.040 68.882 68.868 -0.044 0.000 0.891 61 T HN -0.034 nan 8.240 nan 0.000 0.492 62 S N 0.350 116.032 115.700 -0.030 0.000 2.496 62 S HA 0.253 4.722 4.470 -0.002 0.000 0.224 62 S C 1.795 176.410 174.600 0.025 0.000 0.996 62 S CA 0.371 58.537 58.200 -0.058 0.000 0.927 62 S CB -0.135 62.965 63.200 -0.167 0.000 0.774 62 S HN 0.426 nan 8.310 nan 0.000 0.524 63 M N -0.776 118.864 119.600 0.066 0.000 2.557 63 M HA 0.130 4.608 4.480 -0.002 0.000 0.262 63 M C 1.754 178.123 176.300 0.115 0.000 1.168 63 M CA 0.864 56.215 55.300 0.084 0.000 1.194 63 M CB -0.315 32.320 32.600 0.058 0.000 1.311 63 M HN 0.334 nan 8.290 nan 0.000 0.489 64 H N -0.107 118.973 119.070 0.018 0.000 2.387 64 H HA -0.042 4.513 4.556 -0.002 0.000 0.299 64 H C 1.881 177.203 175.328 -0.011 0.000 1.090 64 H CA 0.897 56.944 56.048 -0.001 0.000 1.332 64 H CB 0.240 29.995 29.762 -0.011 0.000 1.386 64 H HN 0.215 nan 8.280 nan 0.000 0.516 65 R N 0.241 120.806 120.500 0.108 0.000 2.285 65 R HA -0.031 4.307 4.340 -0.002 0.000 0.213 65 R C 1.345 177.661 176.300 0.028 0.000 1.068 65 R CA 0.507 56.627 56.100 0.034 0.000 1.004 65 R CB 0.232 30.526 30.300 -0.010 0.000 0.873 65 R HN 0.346 nan 8.270 nan 0.000 0.467 66 L N -1.844 119.407 121.223 0.047 0.000 2.664 66 L HA 0.271 4.610 4.340 -0.002 0.000 0.233 66 L C 1.063 177.951 176.870 0.029 0.000 1.113 66 L CA 0.355 55.217 54.840 0.038 0.000 0.896 66 L CB 0.866 42.954 42.059 0.048 0.000 1.163 66 L HN 0.406 nan 8.230 nan 0.000 0.497 67 G N 0.466 109.289 108.800 0.038 0.000 2.179 67 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 67 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 67 G C 0.338 175.257 174.900 0.032 0.000 0.990 67 G CA -0.076 45.031 45.100 0.012 0.000 0.646 67 G HN 0.382 nan 8.290 nan 0.000 0.517 68 A N 1.193 124.058 122.820 0.076 0.000 2.310 68 A HA 0.675 4.994 4.320 -0.002 0.000 0.300 68 A C 0.893 178.552 177.584 0.124 0.000 1.269 68 A CA 0.757 52.847 52.037 0.090 0.000 0.909 68 A CB 0.157 19.210 19.000 0.089 0.000 1.144 68 A HN 1.735 nan 8.150 nan 0.000 0.540 69 S N 1.982 117.750 115.700 0.114 0.000 2.498 69 S HA 0.372 4.840 4.470 -0.002 0.000 0.281 69 S C 0.036 174.686 174.600 0.083 0.000 1.265 69 S CA -0.274 57.999 58.200 0.122 0.000 1.071 69 S CB 0.749 64.008 63.200 0.099 0.000 0.894 69 S HN 1.644 nan 8.310 nan 0.000 0.491 70 V N 3.261 123.212 119.914 0.062 0.000 2.823 70 V HA 0.838 4.956 4.120 -0.002 0.000 0.312 70 V C -0.817 175.266 176.094 -0.019 0.000 1.072 70 V CA -0.768 61.526 62.300 -0.010 0.000 0.937 70 V CB 2.097 33.869 31.823 -0.086 0.000 1.013 70 V HN 1.192 nan 8.190 nan 0.000 0.430 71 V N 3.117 123.014 119.914 -0.028 0.000 2.595 71 V HA 0.938 5.057 4.120 -0.002 0.000 0.269 71 V C 0.004 176.069 176.094 -0.048 0.000 0.982 71 V CA 0.288 62.571 62.300 -0.028 0.000 0.873 71 V CB 0.423 32.242 31.823 -0.006 0.000 1.051 71 V HN 1.283 nan 8.190 nan 0.000 0.466 72 G N 3.204 111.948 108.800 -0.093 0.000 2.569 72 G HA2 0.808 4.767 3.960 -0.002 0.000 0.300 72 G HA3 0.808 4.767 3.960 -0.002 0.000 0.300 72 G C -0.971 173.847 174.900 -0.136 0.000 1.269 72 G CA -0.961 44.035 45.100 -0.174 0.000 0.959 72 G HN 0.944 nan 8.290 nan 0.000 0.478 73 F N 0.111 120.020 119.950 -0.069 0.000 2.384 73 F HA 0.624 5.150 4.527 -0.002 0.000 0.338 73 F C 1.045 176.778 175.800 -0.112 0.000 1.103 73 F CA -1.075 56.864 58.000 -0.102 0.000 1.157 73 F CB 1.142 40.062 39.000 -0.134 0.000 1.167 73 F HN 0.255 nan 8.300 nan 0.000 0.529 74 S N -0.288 115.513 115.700 0.168 0.000 2.371 74 S HA -0.060 4.409 4.470 -0.002 0.000 0.221 74 S C -0.023 174.652 174.600 0.125 0.000 1.036 74 S CA 0.891 59.129 58.200 0.065 0.000 0.965 74 S CB -0.292 62.896 63.200 -0.020 0.000 0.845 74 S HN 0.779 nan 8.310 nan 0.000 0.475 75 D N 1.398 121.838 120.400 0.067 0.000 2.303 75 D HA 0.270 4.909 4.640 -0.002 0.000 0.236 75 D C -0.720 175.440 176.300 -0.233 0.000 1.068 75 D CA -0.313 53.662 54.000 -0.041 0.000 0.830 75 D CB 1.521 42.284 40.800 -0.060 0.000 1.109 75 D HN -0.001 nan 8.370 nan 0.000 0.496 76 S N 2.789 118.306 115.700 -0.306 0.000 4.175 76 S HA 0.459 4.927 4.470 -0.002 0.000 0.193 76 S C 0.306 174.681 174.600 -0.375 0.000 1.373 76 S CA 0.317 58.145 58.200 -0.620 0.000 0.908 76 S CB -0.870 62.055 63.200 -0.458 0.000 1.547 76 S HN 0.545 nan 8.310 nan 0.000 0.440 77 A N 3.309 125.912 122.820 -0.361 0.000 1.748 77 A HA 0.351 4.670 4.320 -0.002 0.000 0.171 77 A C 0.665 178.124 177.584 -0.209 0.000 1.736 77 A CA -0.433 51.476 52.037 -0.213 0.000 1.179 77 A CB -0.059 18.859 19.000 -0.136 0.000 0.961 77 A HN 0.617 nan 8.150 nan 0.000 0.653 78 N N 2.345 120.934 118.700 -0.184 0.000 2.991 78 N HA 0.103 4.842 4.740 -0.002 0.000 0.324 78 N C -0.796 174.613 175.510 -0.168 0.000 1.208 78 N CA 0.986 53.954 53.050 -0.137 0.000 1.190 78 N CB -0.259 38.173 38.487 -0.091 0.000 1.443 78 N HN 0.638 nan 8.380 nan 0.000 0.542 79 T N -3.935 110.500 114.554 -0.198 0.000 2.843 79 T HA 0.201 4.550 4.350 -0.002 0.000 0.302 79 T C 0.999 175.634 174.700 -0.109 0.000 1.232 79 T CA -0.771 61.219 62.100 -0.184 0.000 1.009 79 T CB 1.496 70.116 68.868 -0.412 0.000 1.254 79 T HN -0.106 nan 8.240 nan 0.000 0.504 80 S N 0.177 115.849 115.700 -0.046 0.000 2.382 80 S HA -0.066 4.403 4.470 -0.002 0.000 0.228 80 S C 1.843 176.429 174.600 -0.023 0.000 1.027 80 S CA 0.874 59.062 58.200 -0.019 0.000 0.991 80 S CB -0.521 62.688 63.200 0.015 0.000 0.823 80 S HN 0.608 nan 8.310 nan 0.000 0.469 81 L N 1.329 122.540 121.223 -0.020 0.000 2.450 81 L HA -0.021 4.318 4.340 -0.002 0.000 0.224 81 L C 1.917 178.776 176.870 -0.019 0.000 1.149 81 L CA 0.662 55.506 54.840 0.007 0.000 0.816 81 L CB -0.664 41.446 42.059 0.086 0.000 0.932 81 L HN 0.372 nan 8.230 nan 0.000 0.449 82 G N -0.149 108.610 108.800 -0.069 0.000 2.605 82 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.215 82 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.215 82 G C 1.297 176.169 174.900 -0.046 0.000 1.279 82 G CA 0.294 45.349 45.100 -0.076 0.000 0.831 82 G HN 0.189 nan 8.290 nan 0.000 0.560 83 K N 0.336 120.710 120.400 -0.044 0.000 2.355 83 K HA 0.204 4.523 4.320 -0.002 0.000 0.198 83 K C 1.873 178.459 176.600 -0.022 0.000 1.039 83 K CA 0.032 56.301 56.287 -0.031 0.000 1.075 83 K CB 0.800 33.281 32.500 -0.032 0.000 0.870 83 K HN 0.271 nan 8.250 nan 0.000 0.540 84 K N 0.336 120.723 120.400 -0.022 0.000 2.400 84 K HA 0.054 4.373 4.320 -0.002 0.000 0.194 84 K C 0.478 177.072 176.600 -0.010 0.000 1.033 84 K CA 0.512 56.791 56.287 -0.014 0.000 1.021 84 K CB 0.389 32.883 32.500 -0.011 0.000 0.808 84 K HN 0.233 nan 8.250 nan 0.000 0.505 85 G N 3.463 112.256 108.800 -0.011 0.000 2.333 85 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.296 85 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.296 85 G C -0.466 174.429 174.900 -0.008 0.000 1.059 85 G CA 0.424 45.519 45.100 -0.008 0.000 1.050 85 G HN 0.470 nan 8.290 nan 0.000 0.508 86 E N 0.486 120.683 120.200 -0.005 0.000 2.179 86 E HA 0.616 4.964 4.350 -0.002 0.000 0.275 86 E C 0.923 177.513 176.600 -0.017 0.000 0.945 86 E CA -0.178 56.216 56.400 -0.009 0.000 0.792 86 E CB 0.923 30.624 29.700 0.001 0.000 1.125 86 E HN 0.429 nan 8.360 nan 0.000 0.397 87 T N 2.171 116.697 114.554 -0.048 0.000 2.907 87 T HA 0.030 4.378 4.350 -0.002 0.000 0.298 87 T C 1.323 175.950 174.700 -0.121 0.000 1.017 87 T CA -0.784 61.264 62.100 -0.087 0.000 1.118 87 T CB 0.954 69.745 68.868 -0.129 0.000 0.948 87 T HN 0.541 nan 8.240 nan 0.000 0.531 88 L N 3.376 124.513 121.223 -0.144 0.000 2.054 88 L HA -0.133 4.206 4.340 -0.002 0.000 0.220 88 L C 2.688 179.391 176.870 -0.278 0.000 1.081 88 L CA 2.619 57.348 54.840 -0.185 0.000 0.780 88 L CB -1.749 40.108 42.059 -0.336 0.000 0.893 88 L HN 1.027 nan 8.230 nan 0.000 0.438 89 A N -0.446 122.084 122.820 -0.483 0.000 1.912 89 A HA -0.366 3.952 4.320 -0.002 0.000 0.217 89 A C 1.975 179.253 177.584 -0.510 0.000 1.309 89 A CA 2.428 53.907 52.037 -0.931 0.000 0.726 89 A CB -1.435 16.907 19.000 -1.096 0.000 0.840 89 A HN 0.576 nan 8.150 nan 0.000 0.473 90 D N -0.604 119.617 120.400 -0.299 0.000 2.192 90 D HA -0.201 4.437 4.640 -0.002 0.000 0.189 90 D C 2.134 178.397 176.300 -0.062 0.000 1.007 90 D CA 2.432 56.366 54.000 -0.109 0.000 0.859 90 D CB -1.305 39.458 40.800 -0.061 0.000 0.936 90 D HN 0.627 nan 8.370 nan 0.000 0.447 91 T N 0.497 115.025 114.554 -0.043 0.000 2.624 91 T HA -0.210 4.139 4.350 -0.002 0.000 0.268 91 T C 2.171 176.903 174.700 0.054 0.000 1.041 91 T CA 1.062 63.192 62.100 0.051 0.000 1.159 91 T CB -0.445 68.497 68.868 0.123 0.000 0.863 91 T HN 0.054 nan 8.240 nan 0.000 0.434 92 I N 1.438 122.003 120.570 -0.008 0.000 2.141 92 I HA -0.145 4.023 4.170 -0.002 0.000 0.236 92 I C 2.617 178.738 176.117 0.007 0.000 1.071 92 I CA 1.151 62.459 61.300 0.014 0.000 1.345 92 I CB -0.675 37.316 38.000 -0.014 0.000 1.066 92 I HN 0.172 nan 8.210 nan 0.000 0.406 93 S N 0.109 115.823 115.700 0.024 0.000 2.461 93 S HA -0.332 4.137 4.470 -0.002 0.000 0.266 93 S C 1.985 176.567 174.600 -0.029 0.000 1.138 93 S CA 2.420 60.673 58.200 0.088 0.000 1.146 93 S CB -1.454 61.817 63.200 0.117 0.000 1.042 93 S HN 0.548 nan 8.310 nan 0.000 0.448 94 V N -0.274 119.582 119.914 -0.097 0.000 2.426 94 V HA 0.057 4.176 4.120 -0.002 0.000 0.242 94 V C 1.966 177.727 176.094 -0.554 0.000 1.036 94 V CA 0.762 62.895 62.300 -0.279 0.000 1.044 94 V CB -0.844 30.861 31.823 -0.196 0.000 0.688 94 V HN 0.334 nan 8.190 nan 0.000 0.462 95 I N 3.207 123.623 120.570 -0.256 0.000 2.399 95 I HA -0.205 3.964 4.170 -0.002 0.000 0.254 95 I C 2.701 178.734 176.117 -0.141 0.000 1.146 95 I CA 2.060 63.297 61.300 -0.105 0.000 1.412 95 I CB -1.917 36.147 38.000 0.108 0.000 1.076 95 I HN 0.623 nan 8.210 nan 0.000 0.432 96 S N -0.257 115.360 115.700 -0.139 0.000 2.507 96 S HA -0.068 4.401 4.470 -0.002 0.000 0.235 96 S C 1.395 175.936 174.600 -0.098 0.000 0.988 96 S CA 1.027 59.185 58.200 -0.071 0.000 0.944 96 S CB -0.946 62.238 63.200 -0.026 0.000 0.762 96 S HN 0.584 nan 8.310 nan 0.000 0.526 97 T N -0.474 113.921 114.554 -0.266 0.000 3.223 97 T HA 0.376 4.725 4.350 -0.002 0.000 0.259 97 T C 0.043 174.747 174.700 0.006 0.000 1.015 97 T CA -0.336 61.653 62.100 -0.185 0.000 0.908 97 T CB -0.303 68.420 68.868 -0.242 0.000 1.054 97 T HN 0.491 nan 8.240 nan 0.000 0.567 98 Y N 0.325 120.645 120.300 0.033 0.000 2.619 98 Y HA 0.427 4.975 4.550 -0.002 0.000 0.273 98 Y C 0.702 176.619 175.900 0.028 0.000 1.175 98 Y CA -1.365 56.753 58.100 0.029 0.000 1.157 98 Y CB 0.169 38.647 38.460 0.031 0.000 1.329 98 Y HN 0.227 nan 8.280 nan 0.000 0.503 99 V N -1.154 118.875 119.914 0.191 0.000 2.815 99 V HA 0.487 4.606 4.120 -0.002 0.000 0.314 99 V C 0.199 176.338 176.094 0.076 0.000 1.064 99 V CA -0.706 61.663 62.300 0.115 0.000 0.952 99 V CB 2.230 34.108 31.823 0.091 0.000 1.020 99 V HN 0.229 nan 8.190 nan 0.000 0.439 100 D N 2.448 122.891 120.400 0.071 0.000 2.349 100 D HA 0.434 5.073 4.640 -0.002 0.000 0.224 100 D C 0.575 176.904 176.300 0.050 0.000 1.029 100 D CA 1.254 55.292 54.000 0.064 0.000 0.879 100 D CB 0.936 41.784 40.800 0.080 0.000 0.906 100 D HN 1.096 nan 8.370 nan 0.000 0.528 101 A N 0.588 123.427 122.820 0.032 0.000 2.586 101 A HA 0.504 4.822 4.320 -0.002 0.000 0.296 101 A C -1.714 175.852 177.584 -0.030 0.000 1.040 101 A CA -0.749 51.289 52.037 0.001 0.000 0.701 101 A CB 0.618 19.631 19.000 0.022 0.000 1.277 101 A HN 0.067 nan 8.150 nan 0.000 0.413 102 I N 1.598 122.122 120.570 -0.077 0.000 2.447 102 I HA 0.458 4.627 4.170 -0.002 0.000 0.287 102 I C -0.692 175.340 176.117 -0.143 0.000 1.023 102 I CA -0.951 60.292 61.300 -0.095 0.000 1.083 102 I CB 2.129 40.083 38.000 -0.076 0.000 1.245 102 I HN 0.308 nan 8.210 nan 0.000 0.434 103 V N 7.064 126.874 119.914 -0.174 0.000 2.239 103 V HA 0.319 4.438 4.120 -0.002 0.000 0.267 103 V C 0.268 176.208 176.094 -0.255 0.000 1.056 103 V CA -0.494 61.641 62.300 -0.276 0.000 0.830 103 V CB 0.546 32.085 31.823 -0.473 0.000 1.090 103 V HN 0.791 nan 8.190 nan 0.000 0.459 104 M N 2.950 122.412 119.600 -0.230 0.000 2.705 104 M HA 0.789 5.268 4.480 -0.002 0.000 0.272 104 M C -0.223 175.813 176.300 -0.440 0.000 1.172 104 M CA -0.329 54.832 55.300 -0.231 0.000 0.901 104 M CB 1.333 33.916 32.600 -0.028 0.000 1.516 104 M HN 0.315 nan 8.290 nan 0.000 0.530 105 R N 0.263 120.551 120.500 -0.354 0.000 2.563 105 R HA 0.328 4.666 4.340 -0.002 0.000 0.262 105 R C -2.234 174.064 176.300 -0.003 0.000 1.128 105 R CA -0.500 55.360 56.100 -0.400 0.000 0.969 105 R CB 1.107 30.856 30.300 -0.920 0.000 1.251 105 R HN 0.981 nan 8.270 nan 0.000 0.442 106 H N 5.867 124.871 119.070 -0.109 0.000 2.947 106 H HA 0.261 4.816 4.556 -0.002 0.000 0.354 106 H C -2.186 173.107 175.328 -0.058 0.000 1.085 106 H CA -1.806 54.214 56.048 -0.048 0.000 1.253 106 H CB 2.783 32.378 29.762 -0.278 0.000 1.757 106 H HN 0.407 nan 8.280 nan 0.000 0.523 107 P HA -0.191 nan 4.420 nan 0.000 0.218 107 P C -0.024 177.265 177.300 -0.019 0.000 1.146 107 P CA 1.163 64.143 63.100 -0.200 0.000 0.820 107 P CB 0.800 32.342 31.700 -0.265 0.000 0.778 108 Q N -0.511 119.437 119.800 0.246 0.000 2.195 108 Q HA 0.339 4.677 4.340 -0.002 0.000 0.250 108 Q C -0.180 175.878 176.000 0.096 0.000 0.988 108 Q CA -0.660 55.242 55.803 0.165 0.000 0.911 108 Q CB 0.415 29.248 28.738 0.158 0.000 1.258 108 Q HN -0.176 nan 8.270 nan 0.000 0.475 109 E N 0.074 120.292 120.200 0.029 0.000 2.324 109 E HA 0.322 4.670 4.350 -0.002 0.000 0.271 109 E C 0.375 176.956 176.600 -0.031 0.000 1.028 109 E CA 1.217 57.621 56.400 0.006 0.000 0.890 109 E CB 0.336 30.039 29.700 0.006 0.000 1.004 109 E HN 0.697 nan 8.360 nan 0.000 0.431 110 G N 3.306 112.086 108.800 -0.033 0.000 2.269 110 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.277 110 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.277 110 G C 1.033 175.869 174.900 -0.107 0.000 1.008 110 G CA 0.761 45.827 45.100 -0.056 0.000 0.774 110 G HN 0.681 nan 8.290 nan 0.000 0.511 111 A N -0.813 121.906 122.820 -0.167 0.000 2.178 111 A HA 0.376 4.695 4.320 -0.002 0.000 0.218 111 A C 2.651 180.074 177.584 -0.268 0.000 1.157 111 A CA 2.032 53.859 52.037 -0.351 0.000 0.689 111 A CB -0.433 18.118 19.000 -0.749 0.000 0.787 111 A HN 1.746 nan 8.150 nan 0.000 0.465 112 A N -0.112 122.614 122.820 -0.156 0.000 1.854 112 A HA -0.039 4.280 4.320 -0.002 0.000 0.214 112 A C 2.106 179.648 177.584 -0.069 0.000 1.192 112 A CA 1.581 53.552 52.037 -0.111 0.000 0.611 112 A CB -0.426 18.530 19.000 -0.073 0.000 0.832 112 A HN 0.381 nan 8.150 nan 0.000 0.442 113 R N -0.280 120.191 120.500 -0.048 0.000 2.185 113 R HA -0.104 4.235 4.340 -0.002 0.000 0.247 113 R C 1.903 178.201 176.300 -0.002 0.000 1.159 113 R CA 0.973 57.065 56.100 -0.013 0.000 0.988 113 R CB -0.619 29.669 30.300 -0.020 0.000 0.871 113 R HN 0.490 nan 8.270 nan 0.000 0.458 114 L N -0.575 120.621 121.223 -0.045 0.000 1.943 114 L HA -0.196 4.143 4.340 -0.002 0.000 0.215 114 L C 2.221 179.135 176.870 0.074 0.000 1.074 114 L CA 2.158 56.989 54.840 -0.015 0.000 0.759 114 L CB -1.516 40.448 42.059 -0.158 0.000 0.888 114 L HN 0.352 nan 8.230 nan 0.000 0.433 115 A N 0.375 123.188 122.820 -0.011 0.000 1.916 115 A HA -0.395 3.923 4.320 -0.002 0.000 0.224 115 A C 2.232 179.895 177.584 0.131 0.000 1.366 115 A CA 3.805 55.863 52.037 0.034 0.000 0.692 115 A CB -1.544 17.430 19.000 -0.042 0.000 0.841 115 A HN 0.653 nan 8.150 nan 0.000 0.480 116 T N -2.348 112.274 114.554 0.113 0.000 2.869 116 T HA -0.154 4.194 4.350 -0.002 0.000 0.270 116 T C 1.307 176.056 174.700 0.081 0.000 1.082 116 T CA 1.583 63.779 62.100 0.161 0.000 1.123 116 T CB -0.367 68.617 68.868 0.194 0.000 0.856 116 T HN 0.594 nan 8.240 nan 0.000 0.499 117 E N 0.144 120.391 120.200 0.079 0.000 2.435 117 E HA 0.114 4.463 4.350 -0.002 0.000 0.195 117 E C 0.346 176.699 176.600 -0.412 0.000 1.029 117 E CA 0.495 56.823 56.400 -0.121 0.000 0.865 117 E CB 0.003 29.670 29.700 -0.056 0.000 0.833 117 E HN 0.681 nan 8.360 nan 0.000 0.510 118 F N -0.336 119.602 119.950 -0.020 0.000 2.775 118 F HA 0.113 4.638 4.527 -0.002 0.000 0.313 118 F C 1.615 177.404 175.800 -0.017 0.000 1.121 118 F CA -0.212 57.773 58.000 -0.025 0.000 1.206 118 F CB 0.462 39.440 39.000 -0.036 0.000 1.052 118 F HN -0.103 nan 8.300 nan 0.000 0.524 119 S N -1.312 114.456 115.700 0.114 0.000 3.036 119 S HA 0.740 5.209 4.470 -0.002 0.000 0.194 119 S C 1.459 176.098 174.600 0.066 0.000 0.797 119 S CA 0.513 58.774 58.200 0.100 0.000 0.822 119 S CB 0.141 63.430 63.200 0.148 0.000 0.810 119 S HN 0.502 nan 8.310 nan 0.000 0.629 120 G N 3.619 112.465 108.800 0.077 0.000 2.554 120 G HA2 -0.385 3.573 3.960 -0.002 0.000 0.253 120 G HA3 -0.385 3.573 3.960 -0.002 0.000 0.253 120 G C 0.736 175.639 174.900 0.005 0.000 1.172 120 G CA 0.733 45.832 45.100 -0.002 0.000 0.950 120 G HN 0.967 nan 8.290 nan 0.000 0.557 121 N N 0.905 119.596 118.700 -0.015 0.000 2.089 121 N HA -0.160 4.578 4.740 -0.002 0.000 0.198 121 N C 1.361 176.898 175.510 0.044 0.000 1.017 121 N CA 2.494 55.533 53.050 -0.019 0.000 0.880 121 N CB -1.107 37.372 38.487 -0.014 0.000 1.042 121 N HN 1.151 nan 8.380 nan 0.000 0.446 122 V N 3.447 123.412 119.914 0.084 0.000 2.458 122 V HA 0.091 4.210 4.120 -0.002 0.000 0.287 122 V C -2.013 174.217 176.094 0.226 0.000 1.009 122 V CA -0.830 61.533 62.300 0.105 0.000 1.091 122 V CB 0.142 31.999 31.823 0.056 0.000 0.960 122 V HN 0.200 nan 8.190 nan 0.000 0.476 123 P HA 0.138 nan 4.420 nan 0.000 0.267 123 P C -0.675 176.371 177.300 -0.422 0.000 1.205 123 P CA 0.209 63.307 63.100 -0.004 0.000 0.765 123 P CB 0.582 32.327 31.700 0.075 0.000 0.828 124 V N 5.566 124.837 119.914 -1.072 0.000 2.444 124 V HA 0.364 4.483 4.120 -0.002 0.000 0.294 124 V C -0.232 175.668 176.094 -0.324 0.000 1.022 124 V CA -0.511 61.444 62.300 -0.576 0.000 0.850 124 V CB 1.396 32.893 31.823 -0.543 0.000 0.992 124 V HN 0.261 nan 8.190 nan 0.000 0.426 125 L N 3.996 125.112 121.223 -0.178 0.000 2.365 125 L HA 0.588 4.927 4.340 -0.002 0.000 0.273 125 L C -0.258 176.547 176.870 -0.109 0.000 1.000 125 L CA -0.472 54.321 54.840 -0.078 0.000 0.819 125 L CB 1.627 43.686 42.059 -0.000 0.000 1.284 125 L HN 0.645 nan 8.230 nan 0.000 0.418 126 N N 1.180 119.852 118.700 -0.047 0.000 2.400 126 N HA 0.650 5.389 4.740 -0.002 0.000 0.288 126 N C -0.404 175.063 175.510 -0.072 0.000 1.024 126 N CA -0.347 52.649 53.050 -0.090 0.000 0.894 126 N CB 1.864 40.320 38.487 -0.053 0.000 1.173 126 N HN 0.746 nan 8.380 nan 0.000 0.487 127 A N 2.865 125.527 122.820 -0.262 0.000 3.181 127 A HA 0.604 4.922 4.320 -0.002 0.000 0.293 127 A C 0.537 177.709 177.584 -0.687 0.000 1.346 127 A CA -0.041 51.795 52.037 -0.335 0.000 1.018 127 A CB -1.176 17.523 19.000 -0.501 0.000 1.093 127 A HN 1.136 nan 8.150 nan 0.000 0.629 128 G N 1.242 109.734 108.800 -0.512 0.000 3.409 128 G HA2 0.096 4.055 3.960 -0.002 0.000 0.686 128 G HA3 0.096 4.055 3.960 -0.002 0.000 0.686 128 G C -0.912 173.872 174.900 -0.195 0.000 1.017 128 G CA -0.250 44.606 45.100 -0.406 0.000 0.854 128 G HN 0.916 nan 8.290 nan 0.000 0.508 129 D N 1.825 122.177 120.400 -0.080 0.000 2.493 129 D HA 0.622 5.261 4.640 -0.002 0.000 0.235 129 D C 1.175 177.474 176.300 -0.002 0.000 1.117 129 D CA 0.592 54.571 54.000 -0.034 0.000 0.930 129 D CB 0.535 41.319 40.800 -0.028 0.000 1.010 129 D HN 1.987 nan 8.370 nan 0.000 0.514 130 G N 1.774 110.567 108.800 -0.012 0.000 2.894 130 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.247 130 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.247 130 G C 1.032 175.941 174.900 0.015 0.000 1.442 130 G CA 0.109 45.206 45.100 -0.006 0.000 0.897 130 G HN 1.074 nan 8.290 nan 0.000 0.550 131 S N 0.161 115.877 115.700 0.028 0.000 2.441 131 S HA -0.275 4.193 4.470 -0.002 0.000 0.242 131 S C 1.948 176.646 174.600 0.164 0.000 1.018 131 S CA 2.136 60.404 58.200 0.114 0.000 0.988 131 S CB -0.408 62.966 63.200 0.291 0.000 0.778 131 S HN 1.431 nan 8.310 nan 0.000 0.498 132 N N 1.411 120.220 118.700 0.181 0.000 2.019 132 N HA -0.147 4.592 4.740 -0.002 0.000 0.198 132 N C 0.582 176.243 175.510 0.252 0.000 1.065 132 N CA 1.866 55.058 53.050 0.237 0.000 0.881 132 N CB -0.152 38.400 38.487 0.109 0.000 1.079 132 N HN 0.561 nan 8.380 nan 0.000 0.460 133 Q N -1.940 117.941 119.800 0.134 0.000 2.544 133 Q HA 0.236 4.575 4.340 -0.002 0.000 0.291 133 Q C -1.222 174.860 176.000 0.137 0.000 1.068 133 Q CA -0.521 55.367 55.803 0.140 0.000 0.785 133 Q CB 1.866 30.689 28.738 0.141 0.000 1.481 133 Q HN 0.578 nan 8.270 nan 0.000 0.430 134 H N 1.091 120.195 119.070 0.056 0.000 3.225 134 H HA 0.156 4.711 4.556 -0.002 0.000 0.205 134 H C -2.119 173.266 175.328 0.094 0.000 1.314 134 H CA -1.547 54.540 56.048 0.066 0.000 1.336 134 H CB 0.539 30.341 29.762 0.065 0.000 2.276 134 H HN 0.293 nan 8.280 nan 0.000 0.535 135 P HA -0.194 nan 4.420 nan 0.000 0.220 135 P C 1.174 178.581 177.300 0.177 0.000 1.142 135 P CA 1.783 64.995 63.100 0.186 0.000 0.801 135 P CB -0.025 31.774 31.700 0.164 0.000 0.764 136 T N -4.913 109.795 114.554 0.256 0.000 3.067 136 T HA 0.004 4.353 4.350 -0.002 0.000 0.261 136 T C 1.971 176.676 174.700 0.008 0.000 1.110 136 T CA 0.474 62.697 62.100 0.206 0.000 1.113 136 T CB -0.319 68.804 68.868 0.425 0.000 0.917 136 T HN 0.037 nan 8.240 nan 0.000 0.499 137 Q N 0.867 120.533 119.800 -0.223 0.000 2.204 137 Q HA 0.051 4.390 4.340 -0.002 0.000 0.198 137 Q C 2.431 178.427 176.000 -0.007 0.000 0.946 137 Q CA 1.150 56.841 55.803 -0.187 0.000 0.859 137 Q CB -0.475 28.055 28.738 -0.347 0.000 0.946 137 Q HN 0.548 nan 8.270 nan 0.000 0.474 138 T N 2.126 116.681 114.554 0.003 0.000 2.737 138 T HA -0.138 4.211 4.350 -0.002 0.000 0.269 138 T C 1.952 176.684 174.700 0.054 0.000 1.040 138 T CA 1.014 63.130 62.100 0.027 0.000 1.142 138 T CB -0.185 68.717 68.868 0.057 0.000 0.861 138 T HN 0.205 nan 8.240 nan 0.000 0.456 139 L N 0.582 121.853 121.223 0.080 0.000 2.109 139 L HA -0.022 4.317 4.340 -0.002 0.000 0.207 139 L C 2.420 179.377 176.870 0.145 0.000 1.086 139 L CA 0.841 55.746 54.840 0.110 0.000 0.760 139 L CB -0.740 41.388 42.059 0.115 0.000 0.910 139 L HN 0.322 nan 8.230 nan 0.000 0.437 140 L N -2.813 118.487 121.223 0.129 0.000 2.109 140 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 140 L C 1.864 178.842 176.870 0.181 0.000 1.086 140 L CA 1.493 56.430 54.840 0.161 0.000 0.760 140 L CB -1.076 41.052 42.059 0.115 0.000 0.910 140 L HN 0.031 nan 8.230 nan 0.000 0.437 141 D N 0.776 121.257 120.400 0.136 0.000 2.144 141 D HA -0.135 4.503 4.640 -0.002 0.000 0.199 141 D C 2.394 178.736 176.300 0.070 0.000 0.984 141 D CA 1.456 55.518 54.000 0.103 0.000 0.834 141 D CB -0.127 40.657 40.800 -0.026 0.000 0.955 141 D HN 0.398 nan 8.370 nan 0.000 0.465 142 L N -0.078 121.188 121.223 0.072 0.000 2.042 142 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 142 L C 2.413 179.335 176.870 0.088 0.000 1.076 142 L CA 0.832 55.697 54.840 0.041 0.000 0.749 142 L CB -0.354 41.737 42.059 0.054 0.000 0.893 142 L HN -0.017 nan 8.230 nan 0.000 0.432 143 F N 1.026 120.982 119.950 0.011 0.000 2.113 143 F HA -0.206 4.319 4.527 -0.002 0.000 0.297 143 F C 2.489 178.287 175.800 -0.003 0.000 1.103 143 F CA 1.877 59.888 58.000 0.017 0.000 1.248 143 F CB -0.675 38.364 39.000 0.065 0.000 0.999 143 F HN 0.055 nan 8.300 nan 0.000 0.475 144 T N 2.354 117.140 114.554 0.386 0.000 2.529 144 T HA -0.242 4.106 4.350 -0.002 0.000 0.261 144 T C 2.118 176.808 174.700 -0.017 0.000 1.110 144 T CA 2.070 64.277 62.100 0.179 0.000 1.192 144 T CB -0.939 67.978 68.868 0.082 0.000 0.864 144 T HN 0.220 nan 8.240 nan 0.000 0.407 145 I N 1.480 122.011 120.570 -0.066 0.000 2.143 145 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 145 I C 2.674 178.708 176.117 -0.137 0.000 1.068 145 I CA 1.656 62.876 61.300 -0.134 0.000 1.326 145 I CB -1.531 36.386 38.000 -0.139 0.000 1.028 145 I HN 0.230 nan 8.210 nan 0.000 0.412 146 Q N 0.697 120.425 119.800 -0.119 0.000 2.123 146 Q HA -0.156 4.182 4.340 -0.002 0.000 0.199 146 Q C 2.121 178.047 176.000 -0.124 0.000 0.966 146 Q CA 1.353 57.070 55.803 -0.143 0.000 0.845 146 Q CB -0.065 28.568 28.738 -0.176 0.000 0.907 146 Q HN 0.596 nan 8.270 nan 0.000 0.439 147 E N -0.524 119.637 120.200 -0.065 0.000 2.014 147 E HA -0.113 4.235 4.350 -0.002 0.000 0.190 147 E C 1.654 178.226 176.600 -0.046 0.000 0.980 147 E CA 1.823 58.220 56.400 -0.005 0.000 0.807 147 E CB 0.037 29.898 29.700 0.268 0.000 0.770 147 E HN 0.433 nan 8.360 nan 0.000 0.451 148 T N -0.743 113.732 114.554 -0.132 0.000 3.025 148 T HA -0.084 4.264 4.350 -0.002 0.000 0.270 148 T C 0.781 175.343 174.700 -0.229 0.000 1.126 148 T CA 0.556 62.483 62.100 -0.288 0.000 1.105 148 T CB 0.047 68.524 68.868 -0.651 0.000 0.884 148 T HN 0.047 nan 8.240 nan 0.000 0.522 149 Q N 0.910 120.604 119.800 -0.176 0.000 3.244 149 Q HA 0.403 4.742 4.340 -0.002 0.000 0.249 149 Q C 1.200 177.132 176.000 -0.113 0.000 0.951 149 Q CA -0.177 55.538 55.803 -0.147 0.000 0.740 149 Q CB 0.911 29.552 28.738 -0.162 0.000 1.334 149 Q HN 0.365 nan 8.270 nan 0.000 0.448 150 G N 3.522 112.268 108.800 -0.091 0.000 3.376 150 G HA2 -0.415 3.543 3.960 -0.002 0.000 0.286 150 G HA3 -0.415 3.543 3.960 -0.002 0.000 0.286 150 G C 0.525 175.374 174.900 -0.084 0.000 0.909 150 G CA 1.374 46.428 45.100 -0.077 0.000 0.769 150 G HN 0.675 nan 8.290 nan 0.000 1.194 151 R N 0.484 120.940 120.500 -0.073 0.000 2.863 151 R HA 0.358 4.697 4.340 -0.002 0.000 0.273 151 R C 1.124 177.361 176.300 -0.105 0.000 1.057 151 R CA 0.538 56.594 56.100 -0.073 0.000 1.191 151 R CB 0.031 30.300 30.300 -0.050 0.000 1.104 151 R HN 0.529 nan 8.270 nan 0.000 0.519 152 L N -2.804 118.349 121.223 -0.116 0.000 2.638 152 L HA 0.434 4.772 4.340 -0.002 0.000 0.232 152 L C -0.094 176.652 176.870 -0.207 0.000 1.099 152 L CA 0.322 55.041 54.840 -0.201 0.000 0.883 152 L CB -0.454 41.456 42.059 -0.248 0.000 1.136 152 L HN 0.481 nan 8.230 nan 0.000 0.492 153 D N 0.089 120.433 120.400 -0.094 0.000 2.592 153 D HA 0.272 4.910 4.640 -0.002 0.000 0.259 153 D C -0.409 175.866 176.300 -0.042 0.000 1.144 153 D CA -0.637 53.337 54.000 -0.042 0.000 1.080 153 D CB 0.682 41.503 40.800 0.034 0.000 1.225 153 D HN -0.050 nan 8.370 nan 0.000 0.619 154 N N -0.401 118.283 118.700 -0.027 0.000 2.607 154 N HA -0.172 4.566 4.740 -0.002 0.000 0.285 154 N C -1.176 174.327 175.510 -0.012 0.000 1.151 154 N CA 0.657 53.688 53.050 -0.032 0.000 0.749 154 N CB -0.671 37.803 38.487 -0.022 0.000 0.923 154 N HN 0.285 nan 8.380 nan 0.000 0.552 155 L N 0.175 121.395 121.223 -0.005 0.000 2.940 155 L HA 0.442 4.780 4.340 -0.002 0.000 0.270 155 L C -1.141 175.843 176.870 0.190 0.000 1.030 155 L CA -1.024 53.910 54.840 0.157 0.000 0.928 155 L CB 1.779 43.847 42.059 0.015 0.000 1.506 155 L HN 0.393 nan 8.230 nan 0.000 0.405 156 H N 0.261 119.251 119.070 -0.134 0.000 2.679 156 H HA 0.714 5.268 4.556 -0.003 0.000 0.360 156 H C -0.857 174.413 175.328 -0.097 0.000 1.105 156 H CA -1.225 54.724 56.048 -0.165 0.000 1.196 156 H CB 1.316 31.068 29.762 -0.016 0.000 1.636 156 H HN 0.346 nan 8.280 nan 0.000 0.531 157 V N -0.746 119.121 119.914 -0.079 0.000 2.628 157 V HA 0.923 5.041 4.120 -0.002 0.000 0.306 157 V C 0.255 176.442 176.094 0.155 0.000 1.045 157 V CA -1.035 61.261 62.300 -0.006 0.000 0.905 157 V CB 1.546 33.320 31.823 -0.082 0.000 0.997 157 V HN 1.095 nan 8.190 nan 0.000 0.436 158 A N 5.907 128.857 122.820 0.216 0.000 2.690 158 A HA 0.684 5.003 4.320 -0.002 0.000 0.342 158 A C 0.107 177.871 177.584 0.300 0.000 1.410 158 A CA -0.577 51.633 52.037 0.288 0.000 0.958 158 A CB -0.239 18.898 19.000 0.229 0.000 1.153 158 A HN 0.907 nan 8.150 nan 0.000 0.497 159 M N 3.012 122.863 119.600 0.418 0.000 2.194 159 M HA 0.336 4.815 4.480 -0.002 0.000 0.347 159 M C -0.143 176.306 176.300 0.250 0.000 1.439 159 M CA -0.116 55.425 55.300 0.400 0.000 1.131 159 M CB 0.438 33.349 32.600 0.519 0.000 1.733 159 M HN 0.508 nan 8.290 nan 0.000 0.467 160 V N 0.965 120.939 119.914 0.101 0.000 2.789 160 V HA 1.094 5.213 4.120 -0.002 0.000 0.311 160 V C -0.074 175.935 176.094 -0.142 0.000 1.073 160 V CA -0.036 62.219 62.300 -0.076 0.000 0.921 160 V CB 1.371 33.136 31.823 -0.096 0.000 1.009 160 V HN 1.115 nan 8.190 nan 0.000 0.426 161 G N 2.666 111.317 108.800 -0.248 0.000 2.408 161 G HA2 0.057 4.016 3.960 -0.002 0.000 0.682 161 G HA3 0.057 4.016 3.960 -0.002 0.000 0.682 161 G C -0.743 174.102 174.900 -0.092 0.000 1.303 161 G CA -0.259 44.752 45.100 -0.149 0.000 0.966 161 G HN 1.520 nan 8.290 nan 0.000 0.560 162 D N -0.056 120.335 120.400 -0.016 0.000 2.660 162 D HA 0.167 4.806 4.640 -0.002 0.000 0.253 162 D C 1.659 177.956 176.300 -0.004 0.000 1.256 162 D CA 0.851 54.861 54.000 0.016 0.000 0.914 162 D CB 0.076 40.929 40.800 0.089 0.000 1.137 162 D HN 0.481 nan 8.370 nan 0.000 0.542 163 L N 3.768 124.957 121.223 -0.056 0.000 2.500 163 L HA 0.098 4.436 4.340 -0.002 0.000 0.219 163 L C 2.329 179.194 176.870 -0.007 0.000 1.057 163 L CA -0.299 54.499 54.840 -0.069 0.000 0.854 163 L CB -0.322 41.607 42.059 -0.217 0.000 1.078 163 L HN 0.298 nan 8.230 nan 0.000 0.480 164 K N 0.392 120.703 120.400 -0.148 0.000 2.281 164 K HA -0.167 4.151 4.320 -0.002 0.000 0.203 164 K C 1.075 177.564 176.600 -0.184 0.000 1.046 164 K CA 1.693 57.803 56.287 -0.296 0.000 0.938 164 K CB 0.151 32.330 32.500 -0.534 0.000 0.737 164 K HN 0.286 nan 8.250 nan 0.000 0.458 165 Y N -1.468 118.935 120.300 0.171 0.000 2.499 165 Y HA 0.267 4.816 4.550 -0.002 0.000 0.253 165 Y C 1.062 176.957 175.900 -0.010 0.000 1.105 165 Y CA -0.518 57.663 58.100 0.133 0.000 1.240 165 Y CB 0.146 38.659 38.460 0.089 0.000 1.289 165 Y HN -0.117 nan 8.280 nan 0.000 0.534 166 G N 2.103 110.952 108.800 0.082 0.000 2.734 166 G HA2 0.072 4.030 3.960 -0.002 0.000 0.287 166 G HA3 0.072 4.030 3.960 -0.002 0.000 0.287 166 G C 0.958 175.598 174.900 -0.434 0.000 0.728 166 G CA -0.219 44.833 45.100 -0.081 0.000 1.999 166 G HN 0.482 nan 8.290 nan 0.000 0.535 167 R N 1.192 121.497 120.500 -0.325 0.000 2.227 167 R HA -0.331 4.008 4.340 -0.002 0.000 0.259 167 R C 2.526 178.737 176.300 -0.149 0.000 1.139 167 R CA 2.289 58.234 56.100 -0.260 0.000 0.969 167 R CB -1.821 28.496 30.300 0.028 0.000 0.903 167 R HN 0.542 nan 8.270 nan 0.000 0.452 168 T N 0.780 115.338 114.554 0.006 0.000 2.505 168 T HA -0.278 4.071 4.350 -0.002 0.000 0.259 168 T C 2.132 176.887 174.700 0.091 0.000 1.158 168 T CA 2.700 64.865 62.100 0.108 0.000 1.190 168 T CB -1.145 67.862 68.868 0.231 0.000 0.864 168 T HN 0.350 nan 8.240 nan 0.000 0.413 169 V N 0.950 120.926 119.914 0.103 0.000 2.255 169 V HA -0.216 3.902 4.120 -0.002 0.000 0.247 169 V C 2.453 178.593 176.094 0.077 0.000 1.051 169 V CA 2.254 64.605 62.300 0.084 0.000 1.018 169 V CB -1.867 30.007 31.823 0.085 0.000 0.641 169 V HN 0.785 nan 8.190 nan 0.000 0.445 170 H N 0.799 119.822 119.070 -0.078 0.000 2.314 170 H HA -0.236 4.319 4.556 -0.002 0.000 0.288 170 H C 2.730 178.038 175.328 -0.033 0.000 1.091 170 H CA 1.845 57.825 56.048 -0.113 0.000 1.155 170 H CB -0.685 29.085 29.762 0.013 0.000 1.362 170 H HN 0.484 nan 8.280 nan 0.000 0.530 171 S N 0.538 116.355 115.700 0.195 0.000 2.427 171 S HA -0.217 4.251 4.470 -0.002 0.000 0.231 171 S C 2.171 176.828 174.600 0.095 0.000 1.045 171 S CA 1.564 59.846 58.200 0.137 0.000 1.154 171 S CB -0.582 62.695 63.200 0.129 0.000 1.093 171 S HN 0.206 nan 8.310 nan 0.000 0.422 172 L N 1.465 122.724 121.223 0.060 0.000 1.978 172 L HA -0.184 4.155 4.340 -0.002 0.000 0.218 172 L C 2.353 179.279 176.870 0.094 0.000 1.075 172 L CA 2.432 57.292 54.840 0.032 0.000 0.767 172 L CB -1.704 40.290 42.059 -0.108 0.000 0.890 172 L HN 0.372 nan 8.230 nan 0.000 0.434 173 T N -0.438 114.150 114.554 0.056 0.000 2.536 173 T HA -0.352 3.997 4.350 -0.002 0.000 0.263 173 T C 1.751 176.436 174.700 -0.025 0.000 1.115 173 T CA 2.188 64.277 62.100 -0.018 0.000 1.180 173 T CB -0.519 68.175 68.868 -0.290 0.000 0.864 173 T HN 0.504 nan 8.240 nan 0.000 0.419 174 Q N 0.534 120.304 119.800 -0.050 0.000 2.268 174 Q HA -0.141 4.198 4.340 -0.002 0.000 0.210 174 Q C 2.615 178.680 176.000 0.109 0.000 0.988 174 Q CA 1.296 57.102 55.803 0.005 0.000 0.883 174 Q CB -0.388 28.368 28.738 0.030 0.000 0.911 174 Q HN 0.614 nan 8.270 nan 0.000 0.430 175 A N 1.041 123.959 122.820 0.162 0.000 1.825 175 A HA -0.173 4.146 4.320 -0.002 0.000 0.214 175 A C 2.085 179.912 177.584 0.407 0.000 1.206 175 A CA 1.237 53.420 52.037 0.244 0.000 0.609 175 A CB -0.847 18.286 19.000 0.223 0.000 0.851 175 A HN 0.280 nan 8.150 nan 0.000 0.445 176 L N -0.271 121.208 121.223 0.428 0.000 1.978 176 L HA -0.266 4.073 4.340 -0.002 0.000 0.218 176 L C 2.988 180.199 176.870 0.568 0.000 1.075 176 L CA 1.669 56.811 54.840 0.503 0.000 0.767 176 L CB -1.154 41.136 42.059 0.386 0.000 0.890 176 L HN 0.413 nan 8.230 nan 0.000 0.434 177 A N 0.372 123.518 122.820 0.543 0.000 1.969 177 A HA -0.343 3.975 4.320 -0.002 0.000 0.223 177 A C 2.305 180.033 177.584 0.241 0.000 1.218 177 A CA 2.659 54.941 52.037 0.409 0.000 0.667 177 A CB -0.741 18.396 19.000 0.229 0.000 0.826 177 A HN 0.511 nan 8.150 nan 0.000 0.472 178 K N -1.692 118.811 120.400 0.171 0.000 2.280 178 K HA -0.015 4.304 4.320 -0.002 0.000 0.202 178 K C -0.268 176.246 176.600 -0.143 0.000 1.047 178 K CA 0.502 56.770 56.287 -0.033 0.000 0.942 178 K CB -0.198 32.204 32.500 -0.163 0.000 0.739 178 K HN 0.521 nan 8.250 nan 0.000 0.457 179 F N 2.035 122.019 119.950 0.056 0.000 2.389 179 F HA 0.039 4.564 4.527 -0.002 0.000 0.337 179 F C 0.306 176.117 175.800 0.019 0.000 1.112 179 F CA -1.312 56.705 58.000 0.029 0.000 1.192 179 F CB 0.518 39.529 39.000 0.018 0.000 1.185 179 F HN 0.024 nan 8.300 nan 0.000 0.552 180 D N 1.191 121.689 120.400 0.164 0.000 2.416 180 D HA 0.432 5.071 4.640 -0.002 0.000 0.240 180 D C 0.331 176.679 176.300 0.080 0.000 1.250 180 D CA -0.235 53.819 54.000 0.090 0.000 0.967 180 D CB 0.193 41.024 40.800 0.051 0.000 1.059 180 D HN 0.875 nan 8.370 nan 0.000 0.512 181 G N 2.053 110.887 108.800 0.058 0.000 2.602 181 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.291 181 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.291 181 G C -1.054 173.828 174.900 -0.030 0.000 0.988 181 G CA -1.099 44.004 45.100 0.004 0.000 1.295 181 G HN 0.476 nan 8.290 nan 0.000 0.630 182 N N 0.101 118.759 118.700 -0.070 0.000 3.049 182 N HA 0.174 4.913 4.740 -0.002 0.000 0.241 182 N C -0.261 175.064 175.510 -0.310 0.000 1.323 182 N CA -0.811 52.121 53.050 -0.196 0.000 0.824 182 N CB 1.621 39.994 38.487 -0.190 0.000 1.557 182 N HN 0.550 nan 8.380 nan 0.000 0.612 183 R N 0.925 121.210 120.500 -0.358 0.000 2.539 183 R HA 0.466 4.805 4.340 -0.002 0.000 0.275 183 R C -0.963 174.931 176.300 -0.677 0.000 1.077 183 R CA 0.294 56.136 56.100 -0.431 0.000 1.097 183 R CB 0.253 30.260 30.300 -0.489 0.000 1.018 183 R HN 0.286 nan 8.270 nan 0.000 0.483 184 F N 3.482 123.110 119.950 -0.537 0.000 2.495 184 F HA 0.399 4.926 4.527 -0.001 0.000 0.327 184 F C -0.720 174.540 175.800 -0.901 0.000 1.103 184 F CA -0.324 57.282 58.000 -0.657 0.000 0.949 184 F CB 1.493 40.106 39.000 -0.645 0.000 1.142 184 F HN 0.426 nan 8.300 nan 0.000 0.457 185 Y N 3.611 123.758 120.300 -0.255 0.000 2.426 185 Y HA 0.402 4.950 4.550 -0.003 0.000 0.325 185 Y C -0.947 174.883 175.900 -0.116 0.000 0.989 185 Y CA -0.955 57.041 58.100 -0.174 0.000 1.284 185 Y CB 1.011 39.542 38.460 0.119 0.000 1.104 185 Y HN 0.403 nan 8.280 nan 0.000 0.481 186 F N 4.578 124.614 119.950 0.144 0.000 2.405 186 F HA 0.503 5.029 4.527 -0.001 0.000 0.355 186 F C -0.432 175.335 175.800 -0.056 0.000 1.121 186 F CA -1.030 56.993 58.000 0.039 0.000 1.112 186 F CB 0.869 39.862 39.000 -0.011 0.000 1.126 186 F HN 0.234 nan 8.300 nan 0.000 0.481 187 I N 3.833 124.472 120.570 0.115 0.000 2.382 187 I HA 0.629 4.798 4.170 -0.002 0.000 0.285 187 I C -0.160 175.753 176.117 -0.340 0.000 1.007 187 I CA -0.325 60.926 61.300 -0.081 0.000 1.142 187 I CB 1.241 39.189 38.000 -0.087 0.000 1.289 187 I HN 0.624 nan 8.210 nan 0.000 0.453 188 A N 6.388 129.045 122.820 -0.270 0.000 2.606 188 A HA 0.939 5.257 4.320 -0.002 0.000 0.293 188 A C -2.890 174.697 177.584 0.005 0.000 1.082 188 A CA -1.495 50.375 52.037 -0.279 0.000 0.685 188 A CB 0.979 19.892 19.000 -0.145 0.000 1.284 188 A HN 0.400 nan 8.150 nan 0.000 0.408 189 P HA 0.100 nan 4.420 nan 0.000 0.272 189 P C -0.174 177.210 177.300 0.140 0.000 1.243 189 P CA 0.175 63.434 63.100 0.266 0.000 0.803 189 P CB 0.445 32.273 31.700 0.214 0.000 0.974 190 D N -0.605 119.867 120.400 0.122 0.000 2.117 190 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 190 D C 1.799 178.124 176.300 0.042 0.000 0.982 190 D CA 1.933 55.980 54.000 0.078 0.000 0.828 190 D CB -0.666 40.176 40.800 0.069 0.000 0.967 190 D HN 0.301 nan 8.370 nan 0.000 0.464 191 A N 0.542 123.385 122.820 0.038 0.000 1.850 191 A HA 0.049 4.368 4.320 -0.002 0.000 0.212 191 A C 1.870 179.431 177.584 -0.039 0.000 1.208 191 A CA 0.296 52.337 52.037 0.006 0.000 0.609 191 A CB -0.854 18.161 19.000 0.026 0.000 0.860 191 A HN 0.183 nan 8.150 nan 0.000 0.448 192 L N 1.125 122.332 121.223 -0.027 0.000 2.922 192 L HA -0.029 4.309 4.340 -0.002 0.000 0.255 192 L C 1.239 178.036 176.870 -0.123 0.000 1.165 192 L CA -0.120 54.671 54.840 -0.082 0.000 0.875 192 L CB -1.634 40.415 42.059 -0.017 0.000 1.075 192 L HN 0.387 nan 8.230 nan 0.000 0.453 193 A N 0.645 123.398 122.820 -0.112 0.000 2.587 193 A HA 0.036 4.355 4.320 -0.002 0.000 0.235 193 A C 0.460 177.906 177.584 -0.230 0.000 1.044 193 A CA -0.311 51.643 52.037 -0.139 0.000 0.754 193 A CB -0.004 18.931 19.000 -0.108 0.000 0.968 193 A HN 0.328 nan 8.150 nan 0.000 0.509 194 M N 4.560 123.981 119.600 -0.297 0.000 2.390 194 M HA 0.193 4.672 4.480 -0.002 0.000 0.353 194 M C -2.190 173.817 176.300 -0.488 0.000 1.623 194 M CA -1.112 53.917 55.300 -0.451 0.000 1.065 194 M CB -0.320 31.868 32.600 -0.687 0.000 2.025 194 M HN 0.349 nan 8.290 nan 0.000 0.461 195 P HA -0.097 nan 4.420 nan 0.000 0.261 195 P C -0.111 176.842 177.300 -0.578 0.000 1.165 195 P CA 0.281 63.075 63.100 -0.510 0.000 0.759 195 P CB 0.465 31.782 31.700 -0.640 0.000 0.772 196 Q N 4.336 123.936 119.800 -0.335 0.000 2.152 196 Q HA -0.244 4.095 4.340 -0.002 0.000 0.206 196 Q C 1.443 177.307 176.000 -0.228 0.000 0.985 196 Q CA 1.828 57.473 55.803 -0.264 0.000 0.863 196 Q CB -0.865 27.800 28.738 -0.121 0.000 0.904 196 Q HN 0.644 nan 8.270 nan 0.000 0.422 197 Y N -1.715 118.462 120.300 -0.205 0.000 2.797 197 Y HA 0.012 4.561 4.550 -0.002 0.000 0.307 197 Y C 0.442 176.229 175.900 -0.188 0.000 1.168 197 Y CA 0.360 58.360 58.100 -0.167 0.000 1.388 197 Y CB -0.145 38.229 38.460 -0.144 0.000 0.985 197 Y HN 0.163 nan 8.280 nan 0.000 0.545 198 I N -1.519 118.781 120.570 -0.450 0.000 4.398 198 I HA 0.041 4.210 4.170 -0.002 0.000 0.310 198 I C 1.922 177.815 176.117 -0.373 0.000 1.232 198 I CA -0.018 61.019 61.300 -0.438 0.000 1.312 198 I CB -0.377 37.211 38.000 -0.686 0.000 1.347 198 I HN 0.131 nan 8.210 nan 0.000 0.454 199 L N 0.940 121.887 121.223 -0.460 0.000 1.943 199 L HA -0.253 4.085 4.340 -0.002 0.000 0.215 199 L C 2.189 178.896 176.870 -0.272 0.000 1.074 199 L CA 1.835 56.339 54.840 -0.560 0.000 0.759 199 L CB -0.596 41.056 42.059 -0.678 0.000 0.888 199 L HN 0.307 nan 8.230 nan 0.000 0.433 200 D N -0.341 119.977 120.400 -0.135 0.000 2.192 200 D HA -0.331 4.307 4.640 -0.002 0.000 0.189 200 D C 1.989 178.313 176.300 0.040 0.000 1.007 200 D CA 2.139 56.143 54.000 0.007 0.000 0.859 200 D CB -0.212 40.590 40.800 0.004 0.000 0.936 200 D HN 0.330 nan 8.370 nan 0.000 0.447 201 M N 0.630 120.226 119.600 -0.007 0.000 3.424 201 M HA -0.313 4.166 4.480 -0.002 0.000 0.284 201 M C 2.447 178.784 176.300 0.062 0.000 1.045 201 M CA 1.909 57.218 55.300 0.014 0.000 1.057 201 M CB -0.525 32.062 32.600 -0.022 0.000 1.202 201 M HN 0.018 nan 8.290 nan 0.000 0.584 202 L N 0.229 121.494 121.223 0.070 0.000 2.082 202 L HA -0.384 3.955 4.340 -0.002 0.000 0.223 202 L C 2.184 179.165 176.870 0.186 0.000 1.086 202 L CA 2.061 56.996 54.840 0.159 0.000 0.793 202 L CB -1.741 40.467 42.059 0.247 0.000 0.896 202 L HN 0.486 nan 8.230 nan 0.000 0.441 203 D N 0.131 120.676 120.400 0.241 0.000 2.205 203 D HA -0.234 4.405 4.640 -0.002 0.000 0.190 203 D C 2.121 178.485 176.300 0.108 0.000 1.002 203 D CA 1.863 55.983 54.000 0.200 0.000 0.848 203 D CB -0.296 40.640 40.800 0.226 0.000 0.975 203 D HN 0.479 nan 8.370 nan 0.000 0.449 204 E N 0.395 120.647 120.200 0.087 0.000 2.058 204 E HA -0.143 4.205 4.350 -0.002 0.000 0.194 204 E C 1.682 178.313 176.600 0.052 0.000 0.997 204 E CA 0.725 57.159 56.400 0.056 0.000 0.801 204 E CB -0.038 29.689 29.700 0.044 0.000 0.746 204 E HN 0.195 nan 8.360 nan 0.000 0.450 205 K N -0.200 120.238 120.400 0.063 0.000 2.687 205 K HA -0.063 4.255 4.320 -0.002 0.000 0.197 205 K C 1.109 177.748 176.600 0.066 0.000 1.018 205 K CA 0.353 56.676 56.287 0.061 0.000 1.035 205 K CB -0.183 32.362 32.500 0.074 0.000 0.834 205 K HN 0.329 nan 8.250 nan 0.000 0.496 206 G N 1.528 110.363 108.800 0.059 0.000 2.413 206 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.259 206 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.259 206 G C 0.441 175.372 174.900 0.052 0.000 1.003 206 G CA 0.369 45.495 45.100 0.042 0.000 0.629 206 G HN 0.316 nan 8.290 nan 0.000 0.548 207 I N 2.027 122.654 120.570 0.095 0.000 2.741 207 I HA 0.347 4.515 4.170 -0.002 0.000 0.288 207 I C 1.044 177.247 176.117 0.145 0.000 1.192 207 I CA 0.647 62.028 61.300 0.136 0.000 1.426 207 I CB 0.073 38.219 38.000 0.244 0.000 1.367 207 I HN 0.416 nan 8.210 nan 0.000 0.563 208 A N 9.284 132.133 122.820 0.049 0.000 2.305 208 A HA 0.714 5.033 4.320 -0.002 0.000 0.322 208 A C -0.378 177.167 177.584 -0.065 0.000 1.187 208 A CA -0.636 51.364 52.037 -0.063 0.000 0.825 208 A CB 0.976 19.891 19.000 -0.141 0.000 1.164 208 A HN 0.824 nan 8.150 nan 0.000 0.498 209 W N 0.737 121.971 121.300 -0.109 0.000 2.958 209 W HA 0.820 5.479 4.660 -0.002 0.000 0.339 209 W C -0.550 175.915 176.519 -0.091 0.000 1.174 209 W CA -0.644 56.568 57.345 -0.221 0.000 1.064 209 W CB 0.702 29.998 29.460 -0.273 0.000 1.471 209 W HN 1.205 nan 8.180 nan 0.000 0.599 210 S N -0.071 115.705 115.700 0.127 0.000 2.580 210 S HA 0.596 5.064 4.470 -0.002 0.000 0.281 210 S C -1.609 172.917 174.600 -0.123 0.000 1.129 210 S CA -0.997 57.250 58.200 0.078 0.000 0.862 210 S CB 1.315 64.689 63.200 0.290 0.000 1.090 210 S HN 0.487 nan 8.310 nan 0.000 0.451 211 L N 3.527 124.716 121.223 -0.057 0.000 2.307 211 L HA 0.682 5.021 4.340 -0.002 0.000 0.284 211 L C -0.463 176.334 176.870 -0.122 0.000 1.023 211 L CA -0.577 54.183 54.840 -0.133 0.000 0.810 211 L CB 1.070 43.216 42.059 0.145 0.000 1.231 211 L HN 0.745 nan 8.230 nan 0.000 0.423 212 H N 1.056 120.228 119.070 0.171 0.000 2.865 212 H HA 0.413 4.968 4.556 -0.002 0.000 0.372 212 H C -0.572 174.863 175.328 0.180 0.000 1.173 212 H CA -1.231 54.899 56.048 0.136 0.000 1.147 212 H CB 1.980 31.795 29.762 0.088 0.000 1.805 212 H HN 0.368 nan 8.280 nan 0.000 0.553 213 S N 0.275 116.169 115.700 0.322 0.000 2.754 213 S HA 0.178 4.647 4.470 -0.002 0.000 0.247 213 S C 0.435 175.233 174.600 0.331 0.000 1.031 213 S CA -0.208 58.211 58.200 0.366 0.000 1.014 213 S CB 0.345 63.698 63.200 0.255 0.000 0.918 213 S HN 0.575 nan 8.310 nan 0.000 0.519 214 S N 0.314 116.185 115.700 0.286 0.000 2.599 214 S HA 0.639 5.108 4.470 -0.002 0.000 0.287 214 S C 0.362 175.087 174.600 0.209 0.000 1.105 214 S CA -0.665 57.659 58.200 0.205 0.000 0.899 214 S CB 0.732 63.999 63.200 0.112 0.000 1.100 214 S HN 0.064 nan 8.310 nan 0.000 0.482 215 I N 1.995 122.671 120.570 0.175 0.000 3.172 215 I HA 0.186 4.355 4.170 -0.002 0.000 0.278 215 I C 1.988 178.175 176.117 0.117 0.000 1.174 215 I CA 0.673 62.069 61.300 0.160 0.000 1.445 215 I CB -1.150 36.946 38.000 0.161 0.000 1.175 215 I HN 0.631 nan 8.210 nan 0.000 0.447 216 E N 1.325 121.591 120.200 0.110 0.000 2.106 216 E HA -0.153 4.195 4.350 -0.002 0.000 0.192 216 E C 1.952 178.556 176.600 0.007 0.000 0.984 216 E CA 0.883 57.333 56.400 0.084 0.000 0.806 216 E CB -0.023 29.729 29.700 0.085 0.000 0.750 216 E HN 0.320 nan 8.360 nan 0.000 0.458 217 E N -0.282 119.916 120.200 -0.003 0.000 2.045 217 E HA -0.203 4.145 4.350 -0.002 0.000 0.212 217 E C 1.461 177.990 176.600 -0.119 0.000 1.039 217 E CA 2.034 58.391 56.400 -0.071 0.000 0.860 217 E CB -0.201 29.446 29.700 -0.089 0.000 0.776 217 E HN 0.272 nan 8.360 nan 0.000 0.467 218 V N -0.375 119.468 119.914 -0.120 0.000 3.413 218 V HA 0.017 4.136 4.120 -0.002 0.000 0.344 218 V C 1.360 177.417 176.094 -0.061 0.000 1.225 218 V CA -0.022 62.181 62.300 -0.162 0.000 1.324 218 V CB -0.134 31.575 31.823 -0.190 0.000 1.161 218 V HN 0.127 nan 8.190 nan 0.000 0.432 219 M N 3.020 122.599 119.600 -0.034 0.000 2.218 219 M HA 0.114 4.592 4.480 -0.002 0.000 0.262 219 M C 2.180 178.478 176.300 -0.002 0.000 1.081 219 M CA 2.500 57.806 55.300 0.011 0.000 1.100 219 M CB -1.192 31.415 32.600 0.011 0.000 1.258 219 M HN 0.468 nan 8.290 nan 0.000 0.438 220 A N -1.258 121.547 122.820 -0.025 0.000 2.272 220 A HA -0.134 4.185 4.320 -0.002 0.000 0.213 220 A C 1.777 179.342 177.584 -0.030 0.000 1.183 220 A CA 1.791 53.816 52.037 -0.021 0.000 0.719 220 A CB -0.795 18.186 19.000 -0.032 0.000 0.771 220 A HN 0.626 nan 8.150 nan 0.000 0.484 221 E N -0.163 120.009 120.200 -0.047 0.000 2.156 221 E HA 0.128 4.477 4.350 -0.002 0.000 0.225 221 E C 0.860 177.376 176.600 -0.140 0.000 0.906 221 E CA 0.713 57.088 56.400 -0.040 0.000 0.988 221 E CB -0.470 29.189 29.700 -0.070 0.000 1.151 221 E HN 0.540 nan 8.360 nan 0.000 0.504 222 V N 1.717 121.577 119.914 -0.089 0.000 2.800 222 V HA -0.151 3.967 4.120 -0.002 0.000 0.299 222 V C 0.566 176.520 176.094 -0.233 0.000 1.151 222 V CA 0.902 63.125 62.300 -0.128 0.000 1.297 222 V CB 0.247 32.108 31.823 0.063 0.000 0.835 222 V HN 0.371 nan 8.190 nan 0.000 0.484 223 D N 3.867 124.032 120.400 -0.391 0.000 2.219 223 D HA 0.135 4.774 4.640 -0.002 0.000 0.205 223 D C 0.582 176.788 176.300 -0.157 0.000 0.970 223 D CA 1.632 55.469 54.000 -0.272 0.000 0.851 223 D CB 0.400 41.042 40.800 -0.263 0.000 0.943 223 D HN 0.677 nan 8.370 nan 0.000 0.488 224 I N 0.491 121.002 120.570 -0.098 0.000 2.827 224 I HA 0.160 4.329 4.170 -0.002 0.000 0.298 224 I C -1.505 174.645 176.117 0.055 0.000 1.235 224 I CA -0.987 60.292 61.300 -0.034 0.000 1.021 224 I CB 3.071 41.041 38.000 -0.051 0.000 1.259 224 I HN -0.248 nan 8.210 nan 0.000 0.427 225 L N 6.180 127.466 121.223 0.106 0.000 2.343 225 L HA 0.471 4.809 4.340 -0.002 0.000 0.278 225 L C -1.896 175.107 176.870 0.222 0.000 0.996 225 L CA -0.190 54.747 54.840 0.161 0.000 0.831 225 L CB 1.026 43.168 42.059 0.138 0.000 1.232 225 L HN 0.469 nan 8.230 nan 0.000 0.413 226 Y N 5.816 126.161 120.300 0.076 0.000 2.385 226 Y HA 0.534 5.083 4.550 -0.003 0.000 0.341 226 Y C -0.003 175.891 175.900 -0.009 0.000 0.965 226 Y CA -0.650 57.479 58.100 0.049 0.000 1.180 226 Y CB 1.096 39.603 38.460 0.078 0.000 1.139 226 Y HN 0.570 nan 8.280 nan 0.000 0.502 227 M N 3.733 123.159 119.600 -0.291 0.000 2.444 227 M HA 0.354 4.833 4.480 -0.002 0.000 0.319 227 M C -0.164 175.717 176.300 -0.698 0.000 1.183 227 M CA -0.244 54.835 55.300 -0.368 0.000 1.032 227 M CB 1.757 34.176 32.600 -0.302 0.000 1.569 227 M HN 0.690 nan 8.290 nan 0.000 0.468 228 T N -0.156 114.126 114.554 -0.455 0.000 2.909 228 T HA 0.574 4.922 4.350 -0.002 0.000 0.299 228 T C -0.421 174.246 174.700 -0.056 0.000 1.073 228 T CA -1.017 60.889 62.100 -0.324 0.000 0.999 228 T CB 2.381 71.188 68.868 -0.102 0.000 1.098 228 T HN 0.725 nan 8.240 nan 0.000 0.477 229 R N 1.264 121.870 120.500 0.177 0.000 2.615 229 R HA 0.539 4.878 4.340 -0.002 0.000 0.270 229 R C -0.683 175.695 176.300 0.129 0.000 1.081 229 R CA -0.575 55.653 56.100 0.214 0.000 1.154 229 R CB 0.686 31.113 30.300 0.212 0.000 1.063 229 R HN 0.609 nan 8.270 nan 0.000 0.519 230 V N 4.140 124.124 119.914 0.117 0.000 2.385 230 V HA 0.030 4.149 4.120 -0.002 0.000 0.269 230 V C -0.026 176.141 176.094 0.121 0.000 1.043 230 V CA -0.287 62.086 62.300 0.120 0.000 0.906 230 V CB 1.232 33.123 31.823 0.113 0.000 0.995 230 V HN 0.730 nan 8.190 nan 0.000 0.467 231 Q N 4.320 124.216 119.800 0.159 0.000 2.771 231 Q HA -0.084 4.254 4.340 -0.002 0.000 0.207 231 Q C 1.655 177.712 176.000 0.095 0.000 1.250 231 Q CA 0.367 56.245 55.803 0.125 0.000 0.894 231 Q CB -0.383 28.449 28.738 0.158 0.000 1.733 231 Q HN 0.844 nan 8.270 nan 0.000 0.503 232 K N -0.093 120.343 120.400 0.060 0.000 2.032 232 K HA -0.249 4.070 4.320 -0.002 0.000 0.209 232 K C 0.890 177.484 176.600 -0.010 0.000 1.048 232 K CA 1.772 58.069 56.287 0.017 0.000 0.927 232 K CB 0.040 32.531 32.500 -0.015 0.000 0.712 232 K HN 0.222 nan 8.250 nan 0.000 0.441 233 E N 0.957 121.149 120.200 -0.013 0.000 2.274 233 E HA -0.065 4.284 4.350 -0.002 0.000 0.194 233 E C 0.530 177.116 176.600 -0.022 0.000 0.996 233 E CA 0.757 57.147 56.400 -0.018 0.000 0.840 233 E CB -0.181 29.507 29.700 -0.020 0.000 0.772 233 E HN 0.221 nan 8.360 nan 0.000 0.491 234 R N 0.991 121.450 120.500 -0.068 0.000 3.235 234 R HA 0.404 4.743 4.340 -0.002 0.000 0.232 234 R C -0.693 175.458 176.300 -0.249 0.000 1.475 234 R CA -0.051 55.914 56.100 -0.226 0.000 1.405 234 R CB -0.263 29.823 30.300 -0.358 0.000 1.266 234 R HN 0.145 nan 8.270 nan 0.000 0.650 235 L N 0.586 121.821 121.223 0.020 0.000 2.549 235 L HA 0.417 4.755 4.340 -0.002 0.000 0.259 235 L C -0.581 176.406 176.870 0.196 0.000 0.934 235 L CA -0.873 54.129 54.840 0.270 0.000 0.865 235 L CB 2.114 44.523 42.059 0.583 0.000 1.352 235 L HN 0.375 nan 8.230 nan 0.000 0.410 236 A N 2.939 125.739 122.820 -0.034 0.000 2.322 236 A HA 0.615 4.934 4.320 -0.002 0.000 0.269 236 A C -2.239 174.753 177.584 -0.986 0.000 1.094 236 A CA -1.256 50.606 52.037 -0.291 0.000 0.807 236 A CB 0.137 19.062 19.000 -0.125 0.000 1.047 236 A HN 0.529 nan 8.150 nan 0.000 0.487 237 P HA 0.018 nan 4.420 nan 0.000 0.286 237 P C 0.510 177.503 177.300 -0.511 0.000 1.577 237 P CA 1.171 63.551 63.100 -1.201 0.000 0.805 237 P CB 0.006 31.469 31.700 -0.395 0.000 1.706 238 S N -2.111 113.343 115.700 -0.410 0.000 3.472 238 S HA 0.047 4.515 4.470 -0.002 0.000 0.247 238 S C 1.509 176.084 174.600 -0.040 0.000 1.084 238 S CA -0.264 57.855 58.200 -0.134 0.000 0.795 238 S CB -0.444 62.701 63.200 -0.091 0.000 0.892 238 S HN -0.012 nan 8.310 nan 0.000 0.513 239 E N 1.412 121.591 120.200 -0.036 0.000 2.396 239 E HA -0.035 4.314 4.350 -0.002 0.000 0.200 239 E C 1.064 177.791 176.600 0.212 0.000 1.023 239 E CA 1.107 57.557 56.400 0.084 0.000 0.857 239 E CB -0.618 29.156 29.700 0.123 0.000 0.775 239 E HN 0.694 nan 8.360 nan 0.000 0.525 240 Y N 0.496 120.837 120.300 0.068 0.000 2.365 240 Y HA -0.303 4.246 4.550 -0.002 0.000 0.287 240 Y C 2.481 178.411 175.900 0.051 0.000 1.162 240 Y CA -0.153 57.983 58.100 0.060 0.000 1.260 240 Y CB -0.199 38.288 38.460 0.046 0.000 0.976 240 Y HN 0.179 nan 8.280 nan 0.000 0.548 241 A N 1.005 123.944 122.820 0.199 0.000 1.842 241 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 241 A C 1.538 179.185 177.584 0.106 0.000 1.206 241 A CA 1.675 53.786 52.037 0.123 0.000 0.630 241 A CB -0.871 18.181 19.000 0.088 0.000 0.839 241 A HN 0.400 nan 8.150 nan 0.000 0.447 242 N N 0.733 119.497 118.700 0.108 0.000 2.971 242 N HA 0.119 4.857 4.740 -0.002 0.000 0.294 242 N C 0.666 176.244 175.510 0.114 0.000 1.210 242 N CA 0.563 53.673 53.050 0.100 0.000 1.157 242 N CB 0.634 39.183 38.487 0.102 0.000 1.450 242 N HN 0.287 nan 8.380 nan 0.000 0.527 243 V N 3.413 123.384 119.914 0.096 0.000 2.365 243 V HA -0.018 4.100 4.120 -0.002 0.000 0.232 243 V C 1.310 177.446 176.094 0.070 0.000 1.065 243 V CA 0.834 63.181 62.300 0.080 0.000 1.054 243 V CB -0.386 31.456 31.823 0.032 0.000 0.685 243 V HN 0.627 nan 8.190 nan 0.000 0.480 244 K N 1.473 121.903 120.400 0.049 0.000 2.186 244 K HA 0.023 4.341 4.320 -0.002 0.000 0.250 244 K C 0.255 176.899 176.600 0.074 0.000 1.044 244 K CA 0.388 56.703 56.287 0.047 0.000 0.795 244 K CB -0.449 32.068 32.500 0.028 0.000 1.052 244 K HN 0.564 nan 8.250 nan 0.000 0.535 245 A N 1.241 124.104 122.820 0.071 0.000 2.671 245 A HA 0.011 4.330 4.320 -0.002 0.000 0.306 245 A C 1.237 178.874 177.584 0.088 0.000 1.473 245 A CA -0.246 51.855 52.037 0.107 0.000 1.155 245 A CB -0.065 18.993 19.000 0.096 0.000 1.123 245 A HN 0.805 nan 8.150 nan 0.000 0.545 246 Q N 1.359 121.237 119.800 0.129 0.000 2.364 246 Q HA -0.062 4.276 4.340 -0.002 0.000 0.209 246 Q C -0.965 174.791 176.000 -0.406 0.000 0.977 246 Q CA 1.248 57.002 55.803 -0.080 0.000 0.885 246 Q CB -0.068 28.688 28.738 0.030 0.000 0.941 246 Q HN 0.707 nan 8.270 nan 0.000 0.464 247 F N -0.581 119.392 119.950 0.039 0.000 2.536 247 F HA 0.429 4.954 4.527 -0.003 0.000 0.322 247 F C -0.970 174.851 175.800 0.034 0.000 1.144 247 F CA -1.042 56.982 58.000 0.040 0.000 0.924 247 F CB 2.030 41.059 39.000 0.048 0.000 1.181 247 F HN -0.413 nan 8.300 nan 0.000 0.438 248 V N 5.070 125.070 119.914 0.143 0.000 2.445 248 V HA 0.260 4.379 4.120 -0.002 0.000 0.283 248 V C -0.348 175.794 176.094 0.080 0.000 1.014 248 V CA -0.643 61.715 62.300 0.096 0.000 0.852 248 V CB 1.428 33.280 31.823 0.048 0.000 1.021 248 V HN 0.629 nan 8.190 nan 0.000 0.435 249 L N 5.348 126.627 121.223 0.092 0.000 2.483 249 L HA 0.466 4.805 4.340 -0.002 0.000 0.275 249 L C 0.420 177.313 176.870 0.038 0.000 1.220 249 L CA 1.165 56.050 54.840 0.074 0.000 0.833 249 L CB 0.268 42.379 42.059 0.088 0.000 1.102 249 L HN 0.590 nan 8.230 nan 0.000 0.490 250 R N 1.318 121.827 120.500 0.016 0.000 3.176 250 R HA 0.653 4.992 4.340 -0.002 0.000 0.247 250 R C 0.354 176.630 176.300 -0.040 0.000 1.382 250 R CA 0.011 56.104 56.100 -0.012 0.000 1.040 250 R CB 0.855 31.141 30.300 -0.023 0.000 1.426 250 R HN 0.750 nan 8.270 nan 0.000 0.485 251 A N 0.013 122.797 122.820 -0.061 0.000 1.838 251 A HA -0.083 4.236 4.320 -0.002 0.000 0.215 251 A C 1.762 179.247 177.584 -0.164 0.000 1.273 251 A CA 1.849 53.832 52.037 -0.091 0.000 0.602 251 A CB -1.304 17.655 19.000 -0.069 0.000 0.934 251 A HN 0.648 nan 8.150 nan 0.000 0.461 252 S N 0.293 115.881 115.700 -0.186 0.000 2.462 252 S HA -0.267 4.201 4.470 -0.002 0.000 0.251 252 S C 1.196 175.383 174.600 -0.687 0.000 1.018 252 S CA 2.060 60.062 58.200 -0.331 0.000 0.988 252 S CB -0.941 62.119 63.200 -0.233 0.000 0.766 252 S HN 0.527 nan 8.310 nan 0.000 0.504 253 D N 0.874 121.035 120.400 -0.399 0.000 2.309 253 D HA -0.016 4.622 4.640 -0.002 0.000 0.212 253 D C 1.183 177.349 176.300 -0.223 0.000 0.968 253 D CA 0.704 54.532 54.000 -0.287 0.000 0.882 253 D CB -0.210 40.558 40.800 -0.054 0.000 0.918 253 D HN 0.454 nan 8.370 nan 0.000 0.503 254 L N 0.930 121.995 121.223 -0.264 0.000 2.660 254 L HA 0.075 4.413 4.340 -0.002 0.000 0.238 254 L C 1.680 178.531 176.870 -0.032 0.000 1.161 254 L CA -0.083 54.660 54.840 -0.163 0.000 0.937 254 L CB -0.725 41.166 42.059 -0.282 0.000 1.122 254 L HN 0.318 nan 8.230 nan 0.000 0.435 255 H N 0.502 119.550 119.070 -0.037 0.000 2.312 255 H HA -0.111 4.444 4.556 -0.002 0.000 0.299 255 H C 1.012 176.335 175.328 -0.007 0.000 1.051 255 H CA 1.175 57.211 56.048 -0.019 0.000 1.227 255 H CB -0.505 29.249 29.762 -0.012 0.000 1.389 255 H HN 0.385 nan 8.280 nan 0.000 0.524 256 N N 2.180 120.988 118.700 0.180 0.000 2.484 256 N HA 0.180 4.919 4.740 -0.002 0.000 0.245 256 N C -0.460 175.095 175.510 0.076 0.000 1.184 256 N CA 0.181 53.257 53.050 0.043 0.000 0.884 256 N CB 0.168 38.605 38.487 -0.083 0.000 1.182 256 N HN 0.357 nan 8.380 nan 0.000 0.493 257 A N 0.846 123.742 122.820 0.127 0.000 2.320 257 A HA 0.294 4.613 4.320 -0.002 0.000 0.287 257 A C 0.404 178.080 177.584 0.153 0.000 1.181 257 A CA -0.627 51.498 52.037 0.147 0.000 0.831 257 A CB 0.628 19.732 19.000 0.173 0.000 1.102 257 A HN 0.340 nan 8.150 nan 0.000 0.513 258 K N 2.265 122.719 120.400 0.091 0.000 2.518 258 K HA 0.243 4.562 4.320 -0.002 0.000 0.276 258 K C 1.315 177.934 176.600 0.032 0.000 0.974 258 K CA 0.841 57.148 56.287 0.035 0.000 0.986 258 K CB 0.483 32.967 32.500 -0.027 0.000 0.901 258 K HN 0.777 nan 8.250 nan 0.000 0.497 259 A N 3.875 126.698 122.820 0.006 0.000 1.842 259 A HA -0.272 4.046 4.320 -0.002 0.000 0.217 259 A C 1.531 179.036 177.584 -0.131 0.000 1.206 259 A CA 2.141 54.167 52.037 -0.019 0.000 0.630 259 A CB -1.007 17.986 19.000 -0.013 0.000 0.839 259 A HN 1.004 nan 8.150 nan 0.000 0.447 260 N N -0.436 118.185 118.700 -0.132 0.000 2.519 260 N HA -0.106 4.633 4.740 -0.002 0.000 0.186 260 N C 0.808 176.157 175.510 -0.268 0.000 1.062 260 N CA 0.738 53.675 53.050 -0.187 0.000 0.910 260 N CB -0.519 37.881 38.487 -0.145 0.000 0.958 260 N HN 0.477 nan 8.380 nan 0.000 0.445 261 M N 1.239 120.677 119.600 -0.269 0.000 2.238 261 M HA 0.167 4.646 4.480 -0.002 0.000 0.347 261 M C -0.578 175.422 176.300 -0.500 0.000 1.173 261 M CA 0.540 55.680 55.300 -0.267 0.000 1.147 261 M CB 0.437 32.971 32.600 -0.110 0.000 1.547 261 M HN 0.038 nan 8.290 nan 0.000 0.455 262 K N 2.141 122.369 120.400 -0.287 0.000 2.495 262 K HA 0.624 4.942 4.320 -0.002 0.000 0.268 262 K C -1.503 175.110 176.600 0.021 0.000 1.008 262 K CA -0.914 55.247 56.287 -0.209 0.000 0.882 262 K CB 2.403 34.740 32.500 -0.271 0.000 1.443 262 K HN 0.470 nan 8.250 nan 0.000 0.447 263 V N 2.567 122.548 119.914 0.111 0.000 2.509 263 V HA 0.406 4.525 4.120 -0.002 0.000 0.284 263 V C -0.589 175.608 176.094 0.172 0.000 1.047 263 V CA -0.600 61.798 62.300 0.165 0.000 0.952 263 V CB 0.859 32.826 31.823 0.240 0.000 0.988 263 V HN 0.462 nan 8.190 nan 0.000 0.469 264 L N 5.040 126.382 121.223 0.199 0.000 2.376 264 L HA 0.566 4.905 4.340 -0.002 0.000 0.275 264 L C -0.919 175.978 176.870 0.046 0.000 0.987 264 L CA -0.482 54.503 54.840 0.242 0.000 0.828 264 L CB 1.612 43.906 42.059 0.393 0.000 1.249 264 L HN 0.613 nan 8.230 nan 0.000 0.409 265 H N 5.328 124.443 119.070 0.076 0.000 2.744 265 H HA 0.325 4.880 4.556 -0.002 0.000 0.339 265 H C -2.252 173.086 175.328 0.018 0.000 1.004 265 H CA -2.038 53.957 56.048 -0.090 0.000 1.257 265 H CB 2.848 32.609 29.762 -0.001 0.000 1.552 265 H HN 0.272 nan 8.280 nan 0.000 0.522 266 P HA -0.040 nan 4.420 nan 0.000 0.239 266 P C 0.100 177.511 177.300 0.186 0.000 1.184 266 P CA 0.113 63.348 63.100 0.225 0.000 0.760 266 P CB 0.648 32.468 31.700 0.201 0.000 0.884 267 L N -0.889 120.399 121.223 0.108 0.000 0.728 267 L HA -0.164 4.175 4.340 -0.002 0.000 0.359 267 L C -1.872 174.981 176.870 -0.029 0.000 1.005 267 L CA -0.057 54.707 54.840 -0.126 0.000 1.218 267 L CB -1.169 40.893 42.059 0.005 0.000 0.029 267 L HN 0.123 nan 8.230 nan 0.000 0.142 268 P HA 0.214 nan 4.420 nan 0.000 0.282 268 P C -1.493 175.579 177.300 -0.379 0.000 1.249 268 P CA -0.577 62.418 63.100 -0.175 0.000 0.806 268 P CB 0.780 32.441 31.700 -0.065 0.000 0.984 269 R N 1.780 122.008 120.500 -0.453 0.000 2.248 269 R HA 0.293 4.632 4.340 -0.002 0.000 0.328 269 R C 0.549 176.761 176.300 -0.148 0.000 1.067 269 R CA -0.739 55.114 56.100 -0.413 0.000 0.924 269 R CB 0.190 30.251 30.300 -0.399 0.000 1.013 269 R HN 0.143 nan 8.270 nan 0.000 0.454 270 V N 1.762 121.648 119.914 -0.046 0.000 2.379 270 V HA -0.140 3.978 4.120 -0.002 0.000 0.243 270 V C 1.114 177.203 176.094 -0.007 0.000 1.035 270 V CA 2.156 64.447 62.300 -0.014 0.000 1.035 270 V CB -0.347 31.487 31.823 0.018 0.000 0.673 270 V HN 1.059 nan 8.190 nan 0.000 0.457 271 D N -1.652 118.757 120.400 0.015 0.000 2.310 271 D HA -0.105 4.533 4.640 -0.002 0.000 0.470 271 D C 1.460 177.778 176.300 0.029 0.000 1.038 271 D CA 0.642 54.649 54.000 0.012 0.000 1.012 271 D CB -0.638 40.172 40.800 0.016 0.000 1.458 271 D HN 0.465 nan 8.370 nan 0.000 0.457 272 E N 1.325 121.562 120.200 0.061 0.000 2.153 272 E HA -0.059 4.289 4.350 -0.002 0.000 0.194 272 E C 0.707 177.345 176.600 0.064 0.000 0.988 272 E CA 0.628 57.081 56.400 0.089 0.000 0.811 272 E CB 0.482 30.261 29.700 0.132 0.000 0.746 272 E HN 0.397 nan 8.360 nan 0.000 0.466 273 I N 0.911 121.494 120.570 0.022 0.000 2.545 273 I HA 0.393 4.562 4.170 -0.002 0.000 0.292 273 I C -0.300 175.770 176.117 -0.079 0.000 1.040 273 I CA -1.059 60.223 61.300 -0.030 0.000 1.068 273 I CB 2.013 39.954 38.000 -0.097 0.000 1.251 273 I HN -0.000 nan 8.210 nan 0.000 0.424 274 A N 3.405 126.192 122.820 -0.055 0.000 2.302 274 A HA 0.471 4.790 4.320 -0.002 0.000 0.285 274 A C 0.909 178.445 177.584 -0.080 0.000 1.105 274 A CA -0.295 51.709 52.037 -0.054 0.000 0.816 274 A CB 0.458 19.444 19.000 -0.024 0.000 1.067 274 A HN 0.822 nan 8.150 nan 0.000 0.489 275 T N 0.555 115.070 114.554 -0.066 0.000 2.985 275 T HA -0.098 4.250 4.350 -0.002 0.000 0.266 275 T C 1.350 176.041 174.700 -0.016 0.000 1.076 275 T CA 1.253 63.317 62.100 -0.060 0.000 1.135 275 T CB -0.266 68.581 68.868 -0.035 0.000 0.890 275 T HN 0.860 nan 8.240 nan 0.000 0.480 276 D N 1.739 122.134 120.400 -0.008 0.000 2.218 276 D HA -0.076 4.562 4.640 -0.002 0.000 0.204 276 D C 1.872 178.182 176.300 0.017 0.000 0.976 276 D CA 0.534 54.537 54.000 0.004 0.000 0.853 276 D CB -0.674 40.123 40.800 -0.004 0.000 0.939 276 D HN 0.294 nan 8.370 nan 0.000 0.481 277 V N 1.345 121.276 119.914 0.028 0.000 2.970 277 V HA -0.156 3.963 4.120 -0.002 0.000 0.260 277 V C 1.417 177.588 176.094 0.128 0.000 1.100 277 V CA 1.589 63.928 62.300 0.066 0.000 1.122 277 V CB -0.370 31.508 31.823 0.092 0.000 0.721 277 V HN 0.048 nan 8.190 nan 0.000 0.483 278 D N -0.054 120.423 120.400 0.128 0.000 2.218 278 D HA -0.125 4.514 4.640 -0.002 0.000 0.204 278 D C 2.141 178.488 176.300 0.078 0.000 0.976 278 D CA 0.787 54.877 54.000 0.150 0.000 0.853 278 D CB -0.162 40.678 40.800 0.067 0.000 0.939 278 D HN 0.295 nan 8.370 nan 0.000 0.481 279 K N 0.676 121.111 120.400 0.059 0.000 2.155 279 K HA -0.013 4.305 4.320 -0.002 0.000 0.203 279 K C 1.348 177.972 176.600 0.040 0.000 1.052 279 K CA 0.422 56.736 56.287 0.044 0.000 0.948 279 K CB -0.825 31.695 32.500 0.033 0.000 0.728 279 K HN 0.405 nan 8.250 nan 0.000 0.448 280 T N -0.005 114.572 114.554 0.039 0.000 2.616 280 T HA -0.004 4.344 4.350 -0.002 0.000 0.327 280 T C -1.786 172.960 174.700 0.076 0.000 1.049 280 T CA -0.876 61.247 62.100 0.039 0.000 1.022 280 T CB 0.332 69.205 68.868 0.008 0.000 1.009 280 T HN -0.133 nan 8.240 nan 0.000 0.535 281 P HA 0.039 nan 4.420 nan 0.000 0.217 281 P C 1.247 178.713 177.300 0.276 0.000 1.154 281 P CA 0.940 64.164 63.100 0.207 0.000 0.841 281 P CB -0.061 31.788 31.700 0.249 0.000 0.788 282 H N 0.238 119.329 119.070 0.035 0.000 2.423 282 H HA 0.168 4.723 4.556 -0.003 0.000 0.297 282 H C 0.854 176.163 175.328 -0.031 0.000 1.075 282 H CA 0.097 56.160 56.048 0.024 0.000 1.342 282 H CB -1.511 28.260 29.762 0.014 0.000 1.395 282 H HN 0.008 nan 8.280 nan 0.000 0.530 283 A N 0.926 123.744 122.820 -0.003 0.000 2.522 283 A HA -0.157 4.161 4.320 -0.002 0.000 0.275 283 A C 0.530 177.883 177.584 -0.385 0.000 1.058 283 A CA 0.619 52.385 52.037 -0.452 0.000 0.880 283 A CB -0.877 17.990 19.000 -0.221 0.000 0.946 283 A HN 0.774 nan 8.150 nan 0.000 0.526 284 W N 3.531 124.341 121.300 -0.817 0.000 1.807 284 W HA 0.010 4.668 4.660 -0.002 0.000 0.251 284 W C 0.710 177.091 176.519 -0.230 0.000 0.848 284 W CA 0.418 57.546 57.345 -0.363 0.000 1.157 284 W CB -0.195 29.166 29.460 -0.165 0.000 0.992 284 W HN 0.960 nan 8.180 nan 0.000 0.506 285 Y N -1.047 119.427 120.300 0.290 0.000 2.102 285 Y HA -0.275 4.274 4.550 -0.002 0.000 0.280 285 Y C 2.366 178.458 175.900 0.319 0.000 1.178 285 Y CA 2.052 60.302 58.100 0.250 0.000 1.146 285 Y CB -1.777 36.748 38.460 0.108 0.000 0.968 285 Y HN -0.174 nan 8.280 nan 0.000 0.504 286 F N 0.500 120.663 119.950 0.355 0.000 2.171 286 F HA -0.240 4.285 4.527 -0.002 0.000 0.300 286 F C 2.198 177.978 175.800 -0.034 0.000 1.090 286 F CA 0.952 59.054 58.000 0.170 0.000 1.293 286 F CB -0.110 38.979 39.000 0.148 0.000 1.013 286 F HN 0.184 nan 8.300 nan 0.000 0.486 287 Q N -0.321 119.448 119.800 -0.051 0.000 2.331 287 Q HA -0.154 4.185 4.340 -0.002 0.000 0.203 287 Q C 1.826 177.825 176.000 -0.002 0.000 0.944 287 Q CA 0.545 56.104 55.803 -0.406 0.000 0.892 287 Q CB -0.251 27.544 28.738 -1.571 0.000 0.983 287 Q HN 0.363 nan 8.270 nan 0.000 0.482 288 Q N -0.431 119.575 119.800 0.343 0.000 2.444 288 Q HA 0.093 4.432 4.340 -0.002 0.000 0.206 288 Q C 1.003 177.168 176.000 0.276 0.000 0.948 288 Q CA 0.715 56.789 55.803 0.452 0.000 0.946 288 Q CB 0.230 29.276 28.738 0.513 0.000 1.027 288 Q HN 0.370 nan 8.270 nan 0.000 0.513 289 A N -0.259 122.689 122.820 0.214 0.000 1.920 289 A HA 0.213 4.532 4.320 -0.002 0.000 0.209 289 A C 2.051 179.671 177.584 0.061 0.000 1.229 289 A CA 0.740 52.867 52.037 0.150 0.000 0.671 289 A CB -0.528 18.571 19.000 0.166 0.000 0.886 289 A HN 0.444 nan 8.150 nan 0.000 0.461 290 G N -0.309 108.504 108.800 0.023 0.000 2.776 290 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.209 290 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.209 290 G C 1.075 175.976 174.900 0.003 0.000 1.145 290 G CA 0.716 45.802 45.100 -0.024 0.000 0.791 290 G HN 0.632 nan 8.290 nan 0.000 0.530 291 N N 0.436 119.158 118.700 0.037 0.000 2.142 291 N HA -0.096 4.643 4.740 -0.002 0.000 0.186 291 N C 2.499 178.019 175.510 0.017 0.000 1.023 291 N CA 0.635 53.697 53.050 0.019 0.000 0.852 291 N CB -0.095 38.369 38.487 -0.040 0.000 0.998 291 N HN 0.312 nan 8.380 nan 0.000 0.424 292 G N 2.802 111.595 108.800 -0.011 0.000 2.599 292 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.219 292 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.219 292 G C 1.390 176.198 174.900 -0.152 0.000 1.193 292 G CA 0.874 45.938 45.100 -0.060 0.000 0.778 292 G HN 0.161 nan 8.290 nan 0.000 0.589 293 I N 0.696 121.124 120.570 -0.237 0.000 2.132 293 I HA -0.269 3.899 4.170 -0.002 0.000 0.238 293 I C 2.683 178.594 176.117 -0.342 0.000 1.012 293 I CA 1.717 62.793 61.300 -0.373 0.000 1.288 293 I CB -1.579 36.053 38.000 -0.613 0.000 0.997 293 I HN 0.135 nan 8.210 nan 0.000 0.402 294 F N 1.027 120.926 119.950 -0.086 0.000 2.069 294 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 294 F C 2.718 178.536 175.800 0.030 0.000 1.113 294 F CA 1.574 59.559 58.000 -0.025 0.000 1.214 294 F CB -1.377 37.581 39.000 -0.069 0.000 0.978 294 F HN 0.073 nan 8.300 nan 0.000 0.474 295 A N 0.102 123.043 122.820 0.201 0.000 1.883 295 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 295 A C 2.251 179.849 177.584 0.023 0.000 1.186 295 A CA 1.942 54.077 52.037 0.163 0.000 0.624 295 A CB -0.782 18.303 19.000 0.141 0.000 0.822 295 A HN 0.301 nan 8.150 nan 0.000 0.444 296 R N -1.054 119.359 120.500 -0.145 0.000 2.148 296 R HA -0.058 4.281 4.340 -0.002 0.000 0.227 296 R C 2.412 178.569 176.300 -0.238 0.000 1.103 296 R CA 1.371 57.239 56.100 -0.386 0.000 0.983 296 R CB -0.199 29.548 30.300 -0.921 0.000 0.874 296 R HN 0.763 nan 8.270 nan 0.000 0.451 297 Q N -0.406 119.325 119.800 -0.116 0.000 2.062 297 Q HA -0.049 4.290 4.340 -0.002 0.000 0.196 297 Q C 2.039 178.065 176.000 0.043 0.000 0.967 297 Q CA 1.388 57.173 55.803 -0.030 0.000 0.832 297 Q CB -0.030 28.696 28.738 -0.020 0.000 0.899 297 Q HN 0.374 nan 8.270 nan 0.000 0.442 298 A N 0.817 123.686 122.820 0.082 0.000 1.865 298 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 298 A C 1.997 179.637 177.584 0.094 0.000 1.191 298 A CA 1.572 53.672 52.037 0.106 0.000 0.623 298 A CB -1.053 18.031 19.000 0.140 0.000 0.826 298 A HN 0.471 nan 8.150 nan 0.000 0.444 299 L N -0.101 121.173 121.223 0.084 0.000 1.990 299 L HA -0.188 4.151 4.340 -0.002 0.000 0.213 299 L C 2.374 179.317 176.870 0.123 0.000 1.072 299 L CA 1.951 56.852 54.840 0.100 0.000 0.755 299 L CB -0.680 41.432 42.059 0.089 0.000 0.889 299 L HN 0.444 nan 8.230 nan 0.000 0.432 300 L N -0.750 120.540 121.223 0.112 0.000 1.971 300 L HA -0.292 4.046 4.340 -0.002 0.000 0.215 300 L C 2.685 179.639 176.870 0.141 0.000 1.072 300 L CA 1.542 56.475 54.840 0.157 0.000 0.758 300 L CB -1.109 41.042 42.059 0.153 0.000 0.889 300 L HN 0.476 nan 8.230 nan 0.000 0.433 301 A N 0.562 123.449 122.820 0.112 0.000 1.859 301 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 301 A C 2.073 179.733 177.584 0.127 0.000 1.242 301 A CA 2.186 54.286 52.037 0.105 0.000 0.661 301 A CB -1.122 17.927 19.000 0.083 0.000 0.842 301 A HN 0.360 nan 8.150 nan 0.000 0.455 302 L N -0.693 120.604 121.223 0.123 0.000 2.071 302 L HA -0.360 3.979 4.340 -0.002 0.000 0.244 302 L C 2.424 179.438 176.870 0.240 0.000 1.107 302 L CA 2.692 57.619 54.840 0.145 0.000 0.838 302 L CB -1.849 40.293 42.059 0.138 0.000 0.936 302 L HN 0.391 nan 8.230 nan 0.000 0.445 303 V N -0.357 119.702 119.914 0.242 0.000 2.511 303 V HA -0.280 3.838 4.120 -0.002 0.000 0.257 303 V C 2.178 178.483 176.094 0.351 0.000 1.088 303 V CA 1.841 64.303 62.300 0.271 0.000 1.098 303 V CB -0.794 31.131 31.823 0.171 0.000 0.674 303 V HN 0.423 nan 8.190 nan 0.000 0.470 304 L N -0.202 121.203 121.223 0.303 0.000 2.629 304 L HA 0.299 4.638 4.340 -0.002 0.000 0.230 304 L C 0.467 177.527 176.870 0.316 0.000 1.151 304 L CA 0.243 55.263 54.840 0.300 0.000 0.924 304 L CB -0.131 42.040 42.059 0.186 0.000 1.137 304 L HN 0.365 nan 8.230 nan 0.000 0.457 305 N N -0.117 118.734 118.700 0.251 0.000 2.699 305 N HA 0.080 4.819 4.740 -0.002 0.000 0.271 305 N C 0.783 175.890 175.510 -0.673 0.000 1.216 305 N CA -0.216 52.753 53.050 -0.135 0.000 0.844 305 N CB 1.356 39.818 38.487 -0.042 0.000 1.462 305 N HN 0.114 nan 8.380 nan 0.000 0.555 306 R N 1.137 120.678 120.500 -1.598 0.000 2.159 306 R HA -0.132 4.207 4.340 -0.002 0.000 0.249 306 R C -0.169 175.823 176.300 -0.514 0.000 1.136 306 R CA 1.443 56.673 56.100 -1.450 0.000 0.951 306 R CB -0.377 29.447 30.300 -0.794 0.000 0.876 306 R HN 0.301 nan 8.270 nan 0.000 0.440 307 D N 1.040 121.247 120.400 -0.322 0.000 2.345 307 D HA 0.103 4.742 4.640 -0.002 0.000 0.247 307 D C 0.146 176.380 176.300 -0.111 0.000 1.108 307 D CA -0.351 53.556 54.000 -0.155 0.000 0.894 307 D CB 1.064 41.804 40.800 -0.100 0.000 1.203 307 D HN 0.140 nan 8.370 nan 0.000 0.430 308 L N 2.260 123.445 121.223 -0.062 0.000 2.482 308 L HA 0.011 4.350 4.340 -0.002 0.000 0.273 308 L C 0.864 177.722 176.870 -0.020 0.000 1.228 308 L CA -0.338 54.484 54.840 -0.029 0.000 0.827 308 L CB 0.646 42.697 42.059 -0.012 0.000 1.099 308 L HN 0.258 nan 8.230 nan 0.000 0.494 309 V N 2.287 122.200 119.914 -0.001 0.000 5.633 309 V HA 0.407 4.526 4.120 -0.002 0.000 0.273 309 V C 0.349 176.449 176.094 0.010 0.000 1.423 309 V CA -0.465 61.839 62.300 0.007 0.000 0.638 309 V CB 0.031 31.868 31.823 0.022 0.000 1.323 309 V HN 0.762 nan 8.190 nan 0.000 0.370 310 L N 0.000 121.233 121.223 0.017 0.000 2.949 310 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 310 L CA 0.000 54.850 54.840 0.017 0.000 0.813 310 L CB 0.000 42.069 42.059 0.017 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502