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 1f1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLARV 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 0.000 177.530 177.584 -0.089 0.000 1.274 1 A CA 0.000 51.912 52.037 -0.208 0.000 0.836 1 A CB 0.000 18.803 19.000 -0.328 0.000 0.831 2 N N 1.500 120.147 118.700 -0.088 0.000 2.237 2 N HA 0.242 4.980 4.740 -0.004 0.000 0.222 2 N C -1.783 173.761 175.510 0.056 0.000 1.311 2 N CA 0.207 53.258 53.050 0.000 0.000 0.880 2 N CB 0.090 38.588 38.487 0.019 0.000 1.106 2 N HN 0.207 nan 8.380 nan 0.000 0.435 3 P HA -0.081 nan 4.420 nan 0.000 0.216 3 P C 0.739 178.089 177.300 0.084 0.000 1.153 3 P CA 1.232 64.370 63.100 0.063 0.000 0.848 3 P CB 0.133 31.861 31.700 0.047 0.000 0.787 4 L N -2.881 118.402 121.223 0.098 0.000 2.612 4 L HA 0.076 4.413 4.340 -0.004 0.000 0.230 4 L C 0.742 177.686 176.870 0.123 0.000 1.140 4 L CA -0.527 54.370 54.840 0.095 0.000 0.896 4 L CB -0.721 41.391 42.059 0.089 0.000 1.065 4 L HN 0.026 nan 8.230 nan 0.000 0.447 5 Y N 2.244 122.545 120.300 0.002 0.000 2.632 5 Y HA -0.131 4.417 4.550 -0.004 0.000 0.329 5 Y C 1.004 176.886 175.900 -0.030 0.000 1.174 5 Y CA -0.029 58.067 58.100 -0.006 0.000 1.469 5 Y CB 0.356 38.814 38.460 -0.004 0.000 1.242 5 Y HN 0.237 nan 8.280 nan 0.000 0.540 6 Q N 1.992 121.446 119.800 -0.576 0.000 2.422 6 Q HA -0.328 4.010 4.340 -0.004 0.000 0.245 6 Q C -0.339 175.456 176.000 -0.342 0.000 0.922 6 Q CA 1.363 56.853 55.803 -0.522 0.000 1.192 6 Q CB -1.149 27.205 28.738 -0.640 0.000 1.641 6 Q HN 0.738 nan 8.270 nan 0.000 0.552 7 K N 0.593 120.864 120.400 -0.216 0.000 2.087 7 K HA 0.237 4.555 4.320 -0.004 0.000 0.255 7 K C -0.156 176.338 176.600 -0.177 0.000 0.988 7 K CA -0.536 55.627 56.287 -0.207 0.000 0.915 7 K CB 0.655 33.116 32.500 -0.065 0.000 1.043 7 K HN 0.066 nan 8.250 nan 0.000 0.457 8 H N 2.907 121.968 119.070 -0.014 0.000 2.548 8 H HA 0.160 4.713 4.556 -0.004 0.000 0.331 8 H C -0.003 175.336 175.328 0.018 0.000 1.093 8 H CA -0.253 55.792 56.048 -0.005 0.000 1.367 8 H CB 0.832 30.586 29.762 -0.013 0.000 1.455 8 H HN 0.314 nan 8.280 nan 0.000 0.519 9 I N 5.154 125.821 120.570 0.162 0.000 2.448 9 I HA -0.036 4.132 4.170 -0.004 0.000 0.284 9 I C 1.015 177.199 176.117 0.112 0.000 1.135 9 I CA -0.167 61.209 61.300 0.128 0.000 1.207 9 I CB -0.329 37.753 38.000 0.137 0.000 1.548 9 I HN 0.463 nan 8.210 nan 0.000 0.543 10 I N 1.143 121.768 120.570 0.091 0.000 2.585 10 I HA 0.039 4.207 4.170 -0.004 0.000 0.254 10 I C 1.152 177.309 176.117 0.066 0.000 1.129 10 I CA 0.843 62.176 61.300 0.055 0.000 1.455 10 I CB -0.353 37.655 38.000 0.014 0.000 1.111 10 I HN 0.440 nan 8.210 nan 0.000 0.433 11 S N -0.317 115.426 115.700 0.072 0.000 2.537 11 S HA 0.390 4.858 4.470 -0.004 0.000 0.271 11 S C 0.403 175.050 174.600 0.078 0.000 1.148 11 S CA -0.615 57.631 58.200 0.077 0.000 0.868 11 S CB 1.122 64.359 63.200 0.061 0.000 1.115 11 S HN -0.011 nan 8.310 nan 0.000 0.461 12 I N 3.391 124.012 120.570 0.086 0.000 2.916 12 I HA -0.031 4.137 4.170 -0.004 0.000 0.267 12 I C 1.987 178.143 176.117 0.064 0.000 1.263 12 I CA 0.851 62.199 61.300 0.079 0.000 1.471 12 I CB -1.193 36.856 38.000 0.083 0.000 1.089 12 I HN 0.671 nan 8.210 nan 0.000 0.468 13 N N 0.696 119.432 118.700 0.060 0.000 2.463 13 N HA -0.103 4.635 4.740 -0.004 0.000 0.181 13 N C 0.957 176.489 175.510 0.036 0.000 1.078 13 N CA 0.620 53.698 53.050 0.047 0.000 0.902 13 N CB 0.366 38.882 38.487 0.048 0.000 0.970 13 N HN 0.284 nan 8.380 nan 0.000 0.451 14 D N -0.119 120.306 120.400 0.042 0.000 2.327 14 D HA 0.134 4.772 4.640 -0.004 0.000 0.205 14 D C 0.584 176.906 176.300 0.037 0.000 0.989 14 D CA 0.202 54.224 54.000 0.037 0.000 0.873 14 D CB 0.694 41.520 40.800 0.044 0.000 0.955 14 D HN 0.208 nan 8.370 nan 0.000 0.515 15 L N 0.832 122.081 121.223 0.044 0.000 2.399 15 L HA 0.336 4.673 4.340 -0.004 0.000 0.265 15 L C 0.826 177.710 176.870 0.024 0.000 1.089 15 L CA -0.600 54.265 54.840 0.042 0.000 0.802 15 L CB 1.345 43.439 42.059 0.058 0.000 1.180 15 L HN -0.096 nan 8.230 nan 0.000 0.454 16 S N 0.477 116.184 115.700 0.012 0.000 2.690 16 S HA 0.345 4.813 4.470 -0.004 0.000 0.291 16 S C 0.798 175.371 174.600 -0.044 0.000 1.138 16 S CA -0.831 57.358 58.200 -0.018 0.000 1.013 16 S CB 2.000 65.188 63.200 -0.019 0.000 1.053 16 S HN 0.699 nan 8.310 nan 0.000 0.539 17 R N 0.542 120.971 120.500 -0.118 0.000 2.103 17 R HA -0.183 4.155 4.340 -0.004 0.000 0.242 17 R C 0.940 177.154 176.300 -0.143 0.000 1.142 17 R CA 2.340 58.291 56.100 -0.250 0.000 0.960 17 R CB -0.694 29.362 30.300 -0.406 0.000 0.858 17 R HN 0.775 nan 8.270 nan 0.000 0.439 18 D N 0.539 120.890 120.400 -0.082 0.000 2.117 18 D HA -0.160 4.477 4.640 -0.004 0.000 0.197 18 D C 1.475 177.787 176.300 0.021 0.000 0.987 18 D CA 1.289 55.275 54.000 -0.023 0.000 0.829 18 D CB -0.412 40.379 40.800 -0.015 0.000 0.961 18 D HN 0.329 nan 8.370 nan 0.000 0.460 19 D N 0.611 121.025 120.400 0.023 0.000 2.117 19 D HA -0.099 4.539 4.640 -0.004 0.000 0.197 19 D C 2.446 178.794 176.300 0.080 0.000 0.987 19 D CA 0.398 54.429 54.000 0.051 0.000 0.829 19 D CB -0.298 40.531 40.800 0.048 0.000 0.961 19 D HN 0.260 nan 8.370 nan 0.000 0.460 20 L N 0.607 121.883 121.223 0.088 0.000 1.994 20 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 20 L C 2.107 179.081 176.870 0.172 0.000 1.071 20 L CA 1.194 56.123 54.840 0.148 0.000 0.745 20 L CB -0.694 41.487 42.059 0.203 0.000 0.892 20 L HN 0.016 nan 8.230 nan 0.000 0.431 21 N N -0.004 118.794 118.700 0.163 0.000 2.094 21 N HA -0.249 4.488 4.740 -0.004 0.000 0.191 21 N C 1.769 177.357 175.510 0.130 0.000 1.023 21 N CA 1.001 54.151 53.050 0.166 0.000 0.857 21 N CB -0.153 38.413 38.487 0.131 0.000 1.013 21 N HN 0.129 nan 8.380 nan 0.000 0.426 22 L N 0.785 122.069 121.223 0.103 0.000 2.083 22 L HA -0.099 4.239 4.340 -0.004 0.000 0.209 22 L C 1.819 178.753 176.870 0.107 0.000 1.083 22 L CA 1.334 56.229 54.840 0.092 0.000 0.752 22 L CB -0.365 41.739 42.059 0.074 0.000 0.899 22 L HN 0.002 nan 8.230 nan 0.000 0.433 23 V N -0.467 119.519 119.914 0.120 0.000 2.270 23 V HA -0.275 3.843 4.120 -0.004 0.000 0.245 23 V C 2.519 178.711 176.094 0.162 0.000 1.043 23 V CA 1.895 64.270 62.300 0.125 0.000 1.014 23 V CB -0.695 31.201 31.823 0.122 0.000 0.645 23 V HN 0.416 nan 8.190 nan 0.000 0.447 24 L N 0.423 121.774 121.223 0.213 0.000 2.127 24 L HA -0.159 4.179 4.340 -0.004 0.000 0.211 24 L C 2.713 179.749 176.870 0.277 0.000 1.089 24 L CA 1.514 56.547 54.840 0.323 0.000 0.757 24 L CB -0.938 41.285 42.059 0.274 0.000 0.899 24 L HN 0.365 nan 8.230 nan 0.000 0.434 25 A N -0.029 122.898 122.820 0.178 0.000 1.854 25 A HA -0.156 4.162 4.320 -0.004 0.000 0.214 25 A C 2.388 180.049 177.584 0.128 0.000 1.192 25 A CA 2.140 54.259 52.037 0.136 0.000 0.611 25 A CB -0.950 18.109 19.000 0.098 0.000 0.832 25 A HN 0.339 nan 8.150 nan 0.000 0.442 26 T N 0.506 115.127 114.554 0.112 0.000 2.833 26 T HA -0.012 4.335 4.350 -0.004 0.000 0.269 26 T C 2.131 176.885 174.700 0.091 0.000 1.054 26 T CA 1.417 63.570 62.100 0.090 0.000 1.135 26 T CB -0.408 68.508 68.868 0.080 0.000 0.869 26 T HN 0.580 nan 8.240 nan 0.000 0.466 27 A N 1.574 124.459 122.820 0.109 0.000 1.877 27 A HA 0.144 4.461 4.320 -0.004 0.000 0.216 27 A C 2.678 180.314 177.584 0.085 0.000 1.186 27 A CA 1.822 53.880 52.037 0.037 0.000 0.620 27 A CB -1.184 17.750 19.000 -0.110 0.000 0.822 27 A HN 0.505 nan 8.150 nan 0.000 0.443 28 A N -0.521 122.468 122.820 0.281 0.000 1.902 28 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 28 A C 2.142 179.775 177.584 0.081 0.000 1.181 28 A CA 2.036 54.220 52.037 0.244 0.000 0.623 28 A CB -0.461 18.665 19.000 0.210 0.000 0.818 28 A HN 0.536 nan 8.150 nan 0.000 0.443 29 K N -0.769 119.678 120.400 0.078 0.000 2.057 29 K HA -0.018 4.300 4.320 -0.004 0.000 0.207 29 K C 1.828 178.449 176.600 0.034 0.000 1.049 29 K CA 1.305 57.621 56.287 0.048 0.000 0.931 29 K CB -0.252 32.280 32.500 0.053 0.000 0.714 29 K HN 0.452 nan 8.250 nan 0.000 0.440 30 L N 0.616 121.864 121.223 0.042 0.000 2.291 30 L HA -0.115 4.223 4.340 -0.004 0.000 0.214 30 L C 2.340 179.230 176.870 0.033 0.000 1.120 30 L CA 0.926 55.796 54.840 0.050 0.000 0.799 30 L CB -0.079 42.025 42.059 0.075 0.000 0.925 30 L HN 0.135 nan 8.230 nan 0.000 0.446 31 K N -0.221 120.142 120.400 -0.061 0.000 2.103 31 K HA -0.134 4.184 4.320 -0.004 0.000 0.204 31 K C 2.031 178.553 176.600 -0.131 0.000 1.052 31 K CA 1.151 57.281 56.287 -0.262 0.000 0.945 31 K CB 0.002 32.154 32.500 -0.580 0.000 0.722 31 K HN 0.291 nan 8.250 nan 0.000 0.443 32 A N 1.397 124.179 122.820 -0.064 0.000 1.872 32 A HA -0.107 4.211 4.320 -0.004 0.000 0.214 32 A C 0.236 177.820 177.584 -0.001 0.000 1.187 32 A CA 1.437 53.458 52.037 -0.028 0.000 0.614 32 A CB -0.417 18.576 19.000 -0.012 0.000 0.826 32 A HN 0.620 nan 8.150 nan 0.000 0.442 33 N N -0.649 118.059 118.700 0.013 0.000 2.664 33 N HA 0.486 5.224 4.740 -0.004 0.000 0.257 33 N C -3.333 172.200 175.510 0.038 0.000 1.108 33 N CA -1.609 51.456 53.050 0.025 0.000 0.822 33 N CB 0.660 39.160 38.487 0.022 0.000 1.199 33 N HN -0.059 nan 8.380 nan 0.000 0.529 34 P HA -0.046 nan 4.420 nan 0.000 0.266 34 P C -0.623 176.708 177.300 0.051 0.000 1.186 34 P CA 0.215 63.352 63.100 0.061 0.000 0.767 34 P CB 0.464 32.202 31.700 0.063 0.000 0.820 35 Q N 3.107 122.939 119.800 0.054 0.000 3.075 35 Q HA 0.174 4.511 4.340 -0.004 0.000 0.318 35 Q C -1.928 174.101 176.000 0.049 0.000 0.907 35 Q CA -1.412 54.420 55.803 0.048 0.000 0.882 35 Q CB 0.933 29.700 28.738 0.048 0.000 1.386 35 Q HN 0.341 nan 8.270 nan 0.000 0.408 36 P HA -0.198 nan 4.420 nan 0.000 0.225 36 P C 0.250 177.573 177.300 0.038 0.000 1.141 36 P CA 1.392 64.518 63.100 0.043 0.000 0.774 36 P CB 0.290 32.013 31.700 0.037 0.000 0.760 37 E N -2.076 118.148 120.200 0.040 0.000 2.676 37 E HA 0.119 4.467 4.350 -0.004 0.000 0.222 37 E C 1.350 177.982 176.600 0.053 0.000 0.968 37 E CA -0.320 56.103 56.400 0.039 0.000 1.090 37 E CB -0.181 29.542 29.700 0.039 0.000 1.066 37 E HN 0.185 nan 8.360 nan 0.000 0.496 38 L N 0.507 121.762 121.223 0.053 0.000 2.079 38 L HA -0.075 4.263 4.340 -0.004 0.000 0.210 38 L C 1.347 178.258 176.870 0.070 0.000 1.081 38 L CA 1.694 56.570 54.840 0.060 0.000 0.752 38 L CB -0.036 42.058 42.059 0.059 0.000 0.896 38 L HN 0.200 nan 8.230 nan 0.000 0.433 39 L N -0.128 121.133 121.223 0.063 0.000 3.066 39 L HA 0.140 4.478 4.340 -0.004 0.000 0.265 39 L C 0.723 177.630 176.870 0.062 0.000 1.232 39 L CA -0.236 54.644 54.840 0.066 0.000 1.031 39 L CB 0.115 42.206 42.059 0.054 0.000 1.379 39 L HN 0.077 nan 8.230 nan 0.000 0.563 40 K N 1.257 121.694 120.400 0.061 0.000 2.453 40 K HA -0.079 4.239 4.320 -0.004 0.000 0.280 40 K C -0.154 176.507 176.600 0.101 0.000 1.045 40 K CA 0.852 57.148 56.287 0.016 0.000 1.059 40 K CB 0.112 32.616 32.500 0.008 0.000 0.901 40 K HN 0.394 nan 8.250 nan 0.000 0.475 41 H N 0.320 119.401 119.070 0.018 0.000 3.817 41 H HA -0.097 4.457 4.556 -0.004 0.000 0.148 41 H C -0.480 174.857 175.328 0.015 0.000 0.766 41 H CA 0.939 56.997 56.048 0.017 0.000 1.241 41 H CB -0.504 29.270 29.762 0.020 0.000 0.797 41 H HN 0.565 nan 8.280 nan 0.000 0.513 42 K N 1.331 121.794 120.400 0.106 0.000 2.098 42 K HA 0.640 4.958 4.320 -0.004 0.000 0.257 42 K C -0.052 176.565 176.600 0.028 0.000 0.999 42 K CA -0.513 55.813 56.287 0.065 0.000 0.924 42 K CB 2.092 34.624 32.500 0.052 0.000 1.028 42 K HN -0.028 nan 8.250 nan 0.000 0.466 43 V N 3.493 123.421 119.914 0.023 0.000 2.482 43 V HA 0.401 4.519 4.120 -0.004 0.000 0.295 43 V C -0.314 175.778 176.094 -0.003 0.000 1.026 43 V CA -0.748 61.554 62.300 0.003 0.000 0.856 43 V CB 1.314 33.146 31.823 0.016 0.000 1.001 43 V HN 0.568 nan 8.190 nan 0.000 0.424 44 I N 3.474 124.025 120.570 -0.031 0.000 2.493 44 I HA 0.776 4.944 4.170 -0.004 0.000 0.298 44 I C 0.449 176.526 176.117 -0.066 0.000 0.998 44 I CA -0.607 60.666 61.300 -0.046 0.000 1.137 44 I CB 2.051 40.018 38.000 -0.056 0.000 1.310 44 I HN 0.651 nan 8.210 nan 0.000 0.445 45 A N 3.685 126.459 122.820 -0.077 0.000 2.274 45 A HA 0.560 4.878 4.320 -0.004 0.000 0.309 45 A C -0.146 177.345 177.584 -0.154 0.000 1.226 45 A CA -0.305 51.666 52.037 -0.109 0.000 0.853 45 A CB 0.838 19.779 19.000 -0.098 0.000 1.146 45 A HN 0.590 nan 8.150 nan 0.000 0.518 46 S N 1.808 117.415 115.700 -0.153 0.000 2.474 46 S HA 0.414 4.881 4.470 -0.004 0.000 0.320 46 S C -0.738 173.753 174.600 -0.182 0.000 1.067 46 S CA -0.449 57.710 58.200 -0.068 0.000 1.127 46 S CB -0.481 62.706 63.200 -0.022 0.000 0.971 46 S HN 0.719 nan 8.310 nan 0.000 0.472 47 C N 6.377 125.523 119.300 -0.257 0.000 2.258 47 C HA 0.562 5.020 4.460 -0.004 0.000 0.321 47 C C -0.766 174.036 174.990 -0.314 0.000 1.168 47 C CA -0.813 57.800 59.018 -0.675 0.000 1.531 47 C CB -1.443 25.916 27.740 -0.635 0.000 2.095 47 C HN 0.803 nan 8.230 nan 0.000 0.449 48 F N 2.709 122.452 119.950 -0.346 0.000 2.382 48 F HA 0.416 4.941 4.527 -0.004 0.000 0.361 48 F C 0.384 176.182 175.800 -0.004 0.000 1.109 48 F CA -1.036 56.926 58.000 -0.064 0.000 1.031 48 F CB 0.643 39.629 39.000 -0.024 0.000 1.234 48 F HN 0.529 nan 8.300 nan 0.000 0.445 49 F N 0.788 120.873 119.950 0.226 0.000 2.692 49 F HA 0.184 4.709 4.527 -0.004 0.000 0.303 49 F C 0.706 176.518 175.800 0.021 0.000 1.114 49 F CA -0.018 58.052 58.000 0.116 0.000 1.361 49 F CB 0.004 38.981 39.000 -0.038 0.000 1.063 49 F HN 0.363 nan 8.300 nan 0.000 0.550 50 E N 0.321 120.662 120.200 0.235 0.000 2.366 50 E HA 0.634 4.982 4.350 -0.004 0.000 0.278 50 E C -0.737 175.983 176.600 0.201 0.000 0.923 50 E CA -1.101 55.393 56.400 0.157 0.000 0.761 50 E CB 1.779 31.542 29.700 0.104 0.000 1.231 50 E HN -0.015 nan 8.360 nan 0.000 0.443 51 A N 2.204 125.103 122.820 0.131 0.000 2.609 51 A HA 0.340 4.657 4.320 -0.004 0.000 0.232 51 A C -0.006 177.665 177.584 0.145 0.000 1.041 51 A CA 1.171 53.274 52.037 0.110 0.000 0.753 51 A CB 0.119 19.162 19.000 0.072 0.000 0.966 51 A HN 0.468 nan 8.150 nan 0.000 0.510 52 S N 0.715 116.474 115.700 0.098 0.000 2.578 52 S HA 0.556 5.024 4.470 -0.004 0.000 0.285 52 S C 0.267 174.861 174.600 -0.010 0.000 1.126 52 S CA 0.120 58.373 58.200 0.089 0.000 0.878 52 S CB 0.903 64.214 63.200 0.184 0.000 1.091 52 S HN 0.886 nan 8.310 nan 0.000 0.450 53 T N 3.974 118.541 114.554 0.022 0.000 3.182 53 T HA 0.222 4.570 4.350 -0.004 0.000 0.244 53 T C 1.757 176.459 174.700 0.003 0.000 0.981 53 T CA 0.032 62.128 62.100 -0.007 0.000 1.182 53 T CB -0.190 68.686 68.868 0.015 0.000 1.043 53 T HN 0.551 nan 8.240 nan 0.000 0.424 54 R N 1.244 121.778 120.500 0.056 0.000 2.064 54 R HA 0.018 4.356 4.340 -0.004 0.000 0.228 54 R C 2.710 179.061 176.300 0.086 0.000 1.144 54 R CA 1.818 57.957 56.100 0.066 0.000 0.932 54 R CB -0.964 29.395 30.300 0.098 0.000 0.833 54 R HN 0.228 nan 8.270 nan 0.000 0.429 55 T N 1.022 115.680 114.554 0.173 0.000 2.597 55 T HA -0.267 4.081 4.350 -0.004 0.000 0.267 55 T C 1.809 176.685 174.700 0.294 0.000 1.053 55 T CA 1.868 64.143 62.100 0.291 0.000 1.165 55 T CB -0.278 68.882 68.868 0.487 0.000 0.863 55 T HN 0.292 nan 8.240 nan 0.000 0.427 56 R N 0.546 121.071 120.500 0.041 0.000 2.075 56 R HA -0.014 4.324 4.340 -0.004 0.000 0.230 56 R C 2.578 178.840 176.300 -0.064 0.000 1.140 56 R CA 1.359 57.287 56.100 -0.287 0.000 0.928 56 R CB -0.542 29.141 30.300 -1.028 0.000 0.834 56 R HN 0.345 nan 8.270 nan 0.000 0.429 57 L N 0.875 122.050 121.223 -0.079 0.000 2.043 57 L HA -0.240 4.098 4.340 -0.004 0.000 0.212 57 L C 2.798 179.681 176.870 0.021 0.000 1.075 57 L CA 1.897 56.720 54.840 -0.028 0.000 0.752 57 L CB -0.802 41.233 42.059 -0.039 0.000 0.891 57 L HN 0.456 nan 8.230 nan 0.000 0.432 58 S N -0.380 115.331 115.700 0.018 0.000 2.368 58 S HA -0.204 4.264 4.470 -0.004 0.000 0.224 58 S C 2.018 176.635 174.600 0.028 0.000 1.029 58 S CA 0.893 59.081 58.200 -0.019 0.000 0.988 58 S CB -0.894 62.259 63.200 -0.077 0.000 0.838 58 S HN 0.338 nan 8.310 nan 0.000 0.462 59 F N 2.051 122.018 119.950 0.027 0.000 2.126 59 F HA -0.065 4.460 4.527 -0.003 0.000 0.299 59 F C 2.824 178.640 175.800 0.026 0.000 1.096 59 F CA 1.753 59.782 58.000 0.049 0.000 1.255 59 F CB -0.130 38.941 39.000 0.118 0.000 0.997 59 F HN 0.294 nan 8.300 nan 0.000 0.479 60 E N -0.787 119.558 120.200 0.241 0.000 2.106 60 E HA -0.171 4.177 4.350 -0.004 0.000 0.192 60 E C 2.014 178.741 176.600 0.212 0.000 0.984 60 E CA 1.713 58.205 56.400 0.154 0.000 0.806 60 E CB -0.125 29.641 29.700 0.111 0.000 0.750 60 E HN 0.366 nan 8.360 nan 0.000 0.458 61 T N 0.281 114.937 114.554 0.170 0.000 2.777 61 T HA -0.120 4.228 4.350 -0.004 0.000 0.266 61 T C 2.112 176.886 174.700 0.123 0.000 1.040 61 T CA 1.159 63.352 62.100 0.154 0.000 1.141 61 T CB -0.218 68.671 68.868 0.035 0.000 0.868 61 T HN 0.028 nan 8.240 nan 0.000 0.444 62 S N 1.786 117.529 115.700 0.072 0.000 2.359 62 S HA -0.169 4.299 4.470 -0.004 0.000 0.222 62 S C 2.148 176.794 174.600 0.078 0.000 1.038 62 S CA 1.648 59.879 58.200 0.052 0.000 1.051 62 S CB -0.564 62.660 63.200 0.040 0.000 0.944 62 S HN 0.417 nan 8.310 nan 0.000 0.433 63 M N 0.655 120.303 119.600 0.080 0.000 2.108 63 M HA -0.197 4.281 4.480 -0.004 0.000 0.257 63 M C 2.108 178.372 176.300 -0.059 0.000 1.071 63 M CA 1.572 56.869 55.300 -0.006 0.000 1.093 63 M CB -0.689 31.863 32.600 -0.081 0.000 1.345 63 M HN 0.383 nan 8.290 nan 0.000 0.403 64 H N -0.761 118.328 119.070 0.031 0.000 2.389 64 H HA -0.008 4.546 4.556 -0.004 0.000 0.299 64 H C 1.980 177.317 175.328 0.015 0.000 1.081 64 H CA 1.228 57.285 56.048 0.015 0.000 1.345 64 H CB -0.170 29.595 29.762 0.004 0.000 1.393 64 H HN 0.182 nan 8.280 nan 0.000 0.520 65 R N 0.685 121.267 120.500 0.137 0.000 2.357 65 R HA 0.029 4.367 4.340 -0.004 0.000 0.202 65 R C 1.349 177.691 176.300 0.070 0.000 1.047 65 R CA 0.315 56.467 56.100 0.087 0.000 1.034 65 R CB -0.145 30.195 30.300 0.067 0.000 0.875 65 R HN 0.314 nan 8.270 nan 0.000 0.473 66 L N -2.476 118.785 121.223 0.062 0.000 3.135 66 L HA 0.357 4.695 4.340 -0.004 0.000 0.279 66 L C 0.842 177.735 176.870 0.039 0.000 1.200 66 L CA 0.235 55.107 54.840 0.052 0.000 1.016 66 L CB 0.809 42.901 42.059 0.055 0.000 1.391 66 L HN 0.283 nan 8.230 nan 0.000 0.588 67 G N 0.992 109.813 108.800 0.035 0.000 2.159 67 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.256 67 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.256 67 G C 0.435 175.327 174.900 -0.013 0.000 0.977 67 G CA 0.156 45.264 45.100 0.014 0.000 0.652 67 G HN 0.502 nan 8.290 nan 0.000 0.531 68 A N -0.226 122.579 122.820 -0.025 0.000 2.313 68 A HA 0.794 5.112 4.320 -0.004 0.000 0.261 68 A C 0.768 178.284 177.584 -0.113 0.000 1.090 68 A CA 0.891 52.898 52.037 -0.050 0.000 0.807 68 A CB 0.638 19.610 19.000 -0.048 0.000 1.055 68 A HN 1.041 nan 8.150 nan 0.000 0.492 69 S N -1.008 114.635 115.700 -0.095 0.000 2.593 69 S HA 0.648 5.115 4.470 -0.004 0.000 0.297 69 S C -0.573 173.946 174.600 -0.134 0.000 1.112 69 S CA -0.533 57.603 58.200 -0.106 0.000 1.043 69 S CB 1.595 64.767 63.200 -0.045 0.000 1.054 69 S HN 0.621 nan 8.310 nan 0.000 0.516 70 V N 2.018 121.851 119.914 -0.134 0.000 2.876 70 V HA 0.802 4.920 4.120 -0.004 0.000 0.312 70 V C -0.717 175.345 176.094 -0.052 0.000 1.085 70 V CA -0.639 61.596 62.300 -0.108 0.000 0.945 70 V CB 1.928 33.663 31.823 -0.146 0.000 1.017 70 V HN 0.815 nan 8.190 nan 0.000 0.428 71 V N 0.756 120.639 119.914 -0.052 0.000 3.087 71 V HA 1.142 5.260 4.120 -0.004 0.000 0.306 71 V C -0.209 175.841 176.094 -0.073 0.000 1.187 71 V CA 0.286 62.565 62.300 -0.036 0.000 0.999 71 V CB 1.425 33.239 31.823 -0.016 0.000 1.049 71 V HN 1.592 nan 8.190 nan 0.000 0.431 72 G N 1.911 110.671 108.800 -0.067 0.000 2.367 72 G HA2 0.596 4.554 3.960 -0.004 0.000 0.272 72 G HA3 0.596 4.554 3.960 -0.004 0.000 0.272 72 G C -1.648 173.205 174.900 -0.077 0.000 1.271 72 G CA 0.005 44.984 45.100 -0.202 0.000 0.893 72 G HN 2.143 nan 8.290 nan 0.000 0.485 73 F N -1.183 118.737 119.950 -0.050 0.000 2.608 73 F HA 0.741 5.266 4.527 -0.004 0.000 0.309 73 F C 0.820 176.579 175.800 -0.069 0.000 1.103 73 F CA -0.395 57.559 58.000 -0.078 0.000 0.954 73 F CB 1.411 40.336 39.000 -0.125 0.000 1.267 73 F HN 0.392 nan 8.300 nan 0.000 0.444 74 S N -0.367 115.428 115.700 0.157 0.000 2.414 74 S HA 0.067 4.535 4.470 -0.004 0.000 0.227 74 S C -0.271 174.406 174.600 0.128 0.000 1.022 74 S CA 1.047 59.292 58.200 0.075 0.000 0.958 74 S CB -0.272 62.938 63.200 0.016 0.000 0.797 74 S HN 0.808 nan 8.310 nan 0.000 0.493 75 D N -0.192 120.287 120.400 0.132 0.000 2.803 75 D HA 0.292 4.930 4.640 -0.004 0.000 0.218 75 D C 0.520 176.788 176.300 -0.054 0.000 1.245 75 D CA -0.188 53.853 54.000 0.069 0.000 0.821 75 D CB 1.268 42.093 40.800 0.041 0.000 1.626 75 D HN -0.070 nan 8.370 nan 0.000 0.487 76 S N 1.800 117.441 115.700 -0.099 0.000 2.537 76 S HA -0.058 4.410 4.470 -0.004 0.000 0.240 76 S C 2.021 176.541 174.600 -0.133 0.000 0.981 76 S CA 0.647 58.722 58.200 -0.208 0.000 0.948 76 S CB -0.384 62.884 63.200 0.113 0.000 0.759 76 S HN 0.595 nan 8.310 nan 0.000 0.531 77 A N 2.322 125.099 122.820 -0.071 0.000 2.032 77 A HA -0.115 4.202 4.320 -0.004 0.000 0.221 77 A C 1.500 179.042 177.584 -0.069 0.000 1.165 77 A CA 1.707 53.713 52.037 -0.051 0.000 0.645 77 A CB -0.556 18.427 19.000 -0.027 0.000 0.807 77 A HN 0.627 nan 8.150 nan 0.000 0.453 78 N N -0.842 117.795 118.700 -0.105 0.000 2.351 78 N HA 0.161 4.898 4.740 -0.004 0.000 0.254 78 N C -0.420 175.007 175.510 -0.138 0.000 1.241 78 N CA 0.539 53.533 53.050 -0.094 0.000 0.883 78 N CB 0.892 39.346 38.487 -0.055 0.000 1.202 78 N HN 0.460 nan 8.380 nan 0.000 0.512 79 T N -3.682 110.739 114.554 -0.221 0.000 2.902 79 T HA 0.346 4.693 4.350 -0.004 0.000 0.283 79 T C 1.163 175.788 174.700 -0.126 0.000 1.009 79 T CA -0.627 61.315 62.100 -0.263 0.000 1.051 79 T CB 1.781 70.319 68.868 -0.550 0.000 0.999 79 T HN -0.132 nan 8.240 nan 0.000 0.474 80 S N 0.824 116.482 115.700 -0.070 0.000 2.419 80 S HA -0.101 4.367 4.470 -0.004 0.000 0.235 80 S C 1.850 176.433 174.600 -0.029 0.000 1.019 80 S CA 1.046 59.225 58.200 -0.033 0.000 0.982 80 S CB -0.727 62.468 63.200 -0.009 0.000 0.789 80 S HN 0.703 nan 8.310 nan 0.000 0.490 81 L N 1.648 122.856 121.223 -0.026 0.000 2.013 81 L HA -0.113 4.225 4.340 -0.004 0.000 0.212 81 L C 2.224 179.087 176.870 -0.012 0.000 1.073 81 L CA 2.013 56.852 54.840 -0.000 0.000 0.753 81 L CB -0.940 41.161 42.059 0.070 0.000 0.890 81 L HN 0.324 nan 8.230 nan 0.000 0.432 82 G N -0.895 107.889 108.800 -0.028 0.000 2.394 82 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.214 82 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.214 82 G C 1.417 176.301 174.900 -0.027 0.000 1.176 82 G CA 0.534 45.618 45.100 -0.026 0.000 0.786 82 G HN 0.262 nan 8.290 nan 0.000 0.533 83 K N 0.264 120.645 120.400 -0.032 0.000 2.361 83 K HA 0.181 4.499 4.320 -0.004 0.000 0.194 83 K C 1.203 177.791 176.600 -0.019 0.000 1.032 83 K CA 0.305 56.577 56.287 -0.024 0.000 1.048 83 K CB 0.601 33.086 32.500 -0.025 0.000 0.842 83 K HN 0.273 nan 8.250 nan 0.000 0.526 84 K N 0.364 120.752 120.400 -0.020 0.000 2.537 84 K HA 0.181 4.499 4.320 -0.004 0.000 0.206 84 K C -0.119 176.471 176.600 -0.017 0.000 1.041 84 K CA 0.015 56.292 56.287 -0.016 0.000 1.090 84 K CB 1.090 33.582 32.500 -0.013 0.000 0.833 84 K HN 0.154 nan 8.250 nan 0.000 0.493 85 G N 2.676 111.465 108.800 -0.019 0.000 2.402 85 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.241 85 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.241 85 G C -0.674 174.209 174.900 -0.027 0.000 0.871 85 G CA 0.193 45.279 45.100 -0.022 0.000 1.232 85 G HN 0.402 nan 8.290 nan 0.000 0.369 86 E N 0.970 121.152 120.200 -0.031 0.000 2.308 86 E HA 0.584 4.932 4.350 -0.004 0.000 0.275 86 E C 0.717 177.282 176.600 -0.058 0.000 0.890 86 E CA -0.302 56.074 56.400 -0.040 0.000 0.754 86 E CB 1.360 31.044 29.700 -0.028 0.000 1.207 86 E HN 0.612 nan 8.360 nan 0.000 0.426 87 T N 1.238 115.741 114.554 -0.086 0.000 2.926 87 T HA 0.049 4.397 4.350 -0.004 0.000 0.307 87 T C 1.240 175.847 174.700 -0.154 0.000 1.059 87 T CA -0.496 61.528 62.100 -0.127 0.000 1.122 87 T CB 0.877 69.647 68.868 -0.163 0.000 0.972 87 T HN 0.532 nan 8.240 nan 0.000 0.545 88 L N 2.801 123.914 121.223 -0.184 0.000 2.083 88 L HA 0.094 4.432 4.340 -0.004 0.000 0.209 88 L C 2.713 179.426 176.870 -0.261 0.000 1.083 88 L CA 2.214 56.929 54.840 -0.208 0.000 0.752 88 L CB -1.203 40.680 42.059 -0.295 0.000 0.899 88 L HN 0.948 nan 8.230 nan 0.000 0.433 89 A N -0.700 121.869 122.820 -0.418 0.000 1.902 89 A HA -0.242 4.076 4.320 -0.004 0.000 0.217 89 A C 1.977 179.175 177.584 -0.643 0.000 1.181 89 A CA 2.046 53.567 52.037 -0.861 0.000 0.623 89 A CB -0.855 17.300 19.000 -1.410 0.000 0.818 89 A HN 0.513 nan 8.150 nan 0.000 0.443 90 D N -0.817 119.351 120.400 -0.388 0.000 2.144 90 D HA -0.054 4.584 4.640 -0.004 0.000 0.200 90 D C 2.107 178.330 176.300 -0.128 0.000 0.978 90 D CA 1.660 55.527 54.000 -0.221 0.000 0.833 90 D CB -0.487 40.226 40.800 -0.145 0.000 0.961 90 D HN 0.423 nan 8.370 nan 0.000 0.470 91 T N 1.268 115.769 114.554 -0.088 0.000 2.622 91 T HA -0.126 4.221 4.350 -0.004 0.000 0.266 91 T C 1.930 176.637 174.700 0.011 0.000 1.047 91 T CA 0.722 62.831 62.100 0.015 0.000 1.159 91 T CB -0.177 68.763 68.868 0.119 0.000 0.863 91 T HN 0.096 nan 8.240 nan 0.000 0.422 92 I N 1.652 122.216 120.570 -0.011 0.000 2.423 92 I HA -0.117 4.051 4.170 -0.004 0.000 0.254 92 I C 2.588 178.699 176.117 -0.010 0.000 1.151 92 I CA 0.974 62.280 61.300 0.009 0.000 1.421 92 I CB -1.513 36.503 38.000 0.027 0.000 1.079 92 I HN 0.187 nan 8.210 nan 0.000 0.431 93 S N 1.218 116.889 115.700 -0.048 0.000 2.351 93 S HA -0.160 4.308 4.470 -0.004 0.000 0.220 93 S C 2.217 176.772 174.600 -0.076 0.000 1.035 93 S CA 2.000 60.191 58.200 -0.016 0.000 1.031 93 S CB -0.535 62.638 63.200 -0.045 0.000 0.928 93 S HN 0.501 nan 8.310 nan 0.000 0.433 94 V N 0.504 120.346 119.914 -0.119 0.000 2.358 94 V HA -0.045 4.073 4.120 -0.004 0.000 0.246 94 V C 1.917 177.712 176.094 -0.498 0.000 1.047 94 V CA 1.516 63.673 62.300 -0.237 0.000 1.035 94 V CB -0.918 30.819 31.823 -0.143 0.000 0.658 94 V HN 0.485 nan 8.190 nan 0.000 0.452 95 I N 2.383 122.770 120.570 -0.304 0.000 2.286 95 I HA -0.184 3.984 4.170 -0.004 0.000 0.248 95 I C 2.794 178.780 176.117 -0.219 0.000 1.115 95 I CA 1.899 63.035 61.300 -0.273 0.000 1.392 95 I CB -0.493 37.508 38.000 0.002 0.000 1.065 95 I HN 0.598 nan 8.210 nan 0.000 0.418 96 S N -0.305 115.314 115.700 -0.136 0.000 2.537 96 S HA -0.135 4.333 4.470 -0.004 0.000 0.240 96 S C 1.731 176.283 174.600 -0.081 0.000 0.981 96 S CA 1.238 59.399 58.200 -0.064 0.000 0.948 96 S CB -0.924 62.267 63.200 -0.015 0.000 0.759 96 S HN 0.603 nan 8.310 nan 0.000 0.531 97 T N -2.642 111.792 114.554 -0.200 0.000 3.122 97 T HA 0.300 4.647 4.350 -0.004 0.000 0.250 97 T C 0.800 175.529 174.700 0.047 0.000 1.067 97 T CA -0.298 61.730 62.100 -0.121 0.000 0.966 97 T CB -0.313 68.458 68.868 -0.162 0.000 1.002 97 T HN 0.410 nan 8.240 nan 0.000 0.542 98 Y N 1.130 121.444 120.300 0.022 0.000 2.664 98 Y HA 0.451 4.999 4.550 -0.004 0.000 0.278 98 Y C 1.251 177.158 175.900 0.012 0.000 1.130 98 Y CA -0.996 57.115 58.100 0.018 0.000 1.260 98 Y CB -0.198 38.274 38.460 0.020 0.000 1.369 98 Y HN 0.271 nan 8.280 nan 0.000 0.499 99 V N -1.629 118.399 119.914 0.190 0.000 3.211 99 V HA 0.456 4.574 4.120 -0.004 0.000 0.319 99 V C 0.430 176.556 176.094 0.053 0.000 1.096 99 V CA -0.632 61.725 62.300 0.096 0.000 1.029 99 V CB 1.696 33.560 31.823 0.068 0.000 1.137 99 V HN 0.068 nan 8.190 nan 0.000 0.453 100 D N 0.757 121.175 120.400 0.030 0.000 2.367 100 D HA 0.494 5.132 4.640 -0.004 0.000 0.207 100 D C 0.509 176.805 176.300 -0.006 0.000 1.034 100 D CA 1.370 55.378 54.000 0.013 0.000 0.861 100 D CB 1.269 42.081 40.800 0.019 0.000 0.943 100 D HN 0.977 nan 8.370 nan 0.000 0.515 101 A N 0.341 123.156 122.820 -0.008 0.000 2.594 101 A HA 0.587 4.905 4.320 -0.004 0.000 0.296 101 A C -1.618 175.943 177.584 -0.039 0.000 1.056 101 A CA -0.617 51.408 52.037 -0.020 0.000 0.693 101 A CB 0.947 19.932 19.000 -0.025 0.000 1.278 101 A HN 0.007 nan 8.150 nan 0.000 0.408 102 I N 1.422 121.966 120.570 -0.043 0.000 2.436 102 I HA 0.507 4.675 4.170 -0.004 0.000 0.289 102 I C -0.799 175.237 176.117 -0.135 0.000 1.010 102 I CA -1.019 60.234 61.300 -0.078 0.000 1.098 102 I CB 2.059 40.035 38.000 -0.040 0.000 1.266 102 I HN 0.350 nan 8.210 nan 0.000 0.434 103 V N 7.503 127.282 119.914 -0.224 0.000 2.417 103 V HA 0.585 4.702 4.120 -0.004 0.000 0.291 103 V C -0.108 175.786 176.094 -0.333 0.000 1.024 103 V CA -0.430 61.659 62.300 -0.352 0.000 0.861 103 V CB 1.588 33.060 31.823 -0.585 0.000 0.985 103 V HN 0.761 nan 8.190 nan 0.000 0.436 104 M N 4.412 123.809 119.600 -0.338 0.000 2.421 104 M HA 0.742 5.220 4.480 -0.004 0.000 0.287 104 M C -1.060 174.995 176.300 -0.407 0.000 1.183 104 M CA -0.832 54.249 55.300 -0.366 0.000 0.916 104 M CB 2.522 35.088 32.600 -0.056 0.000 1.701 104 M HN 0.520 nan 8.290 nan 0.000 0.470 105 R N 1.787 121.973 120.500 -0.523 0.000 2.599 105 R HA 0.630 4.968 4.340 -0.004 0.000 0.295 105 R C -1.806 174.538 176.300 0.072 0.000 0.963 105 R CA -0.350 55.577 56.100 -0.290 0.000 0.883 105 R CB 1.496 31.542 30.300 -0.423 0.000 1.171 105 R HN 0.946 nan 8.270 nan 0.000 0.450 106 H N 4.188 123.251 119.070 -0.012 0.000 2.961 106 H HA 0.295 4.848 4.556 -0.004 0.000 0.371 106 H C -2.223 173.108 175.328 0.005 0.000 1.190 106 H CA -2.037 54.029 56.048 0.030 0.000 1.138 106 H CB 3.023 32.742 29.762 -0.071 0.000 1.816 106 H HN 0.479 nan 8.280 nan 0.000 0.551 107 P HA -0.009 nan 4.420 nan 0.000 0.236 107 P C -0.367 176.985 177.300 0.087 0.000 1.177 107 P CA 0.656 63.737 63.100 -0.031 0.000 0.773 107 P CB 1.016 32.641 31.700 -0.125 0.000 0.878 108 Q N 0.501 120.465 119.800 0.274 0.000 2.293 108 Q HA 0.289 4.627 4.340 -0.004 0.000 0.261 108 Q C -0.506 175.550 176.000 0.095 0.000 0.960 108 Q CA -0.805 55.099 55.803 0.169 0.000 0.882 108 Q CB 1.338 30.171 28.738 0.159 0.000 1.275 108 Q HN -0.024 nan 8.270 nan 0.000 0.445 109 E N 0.479 120.713 120.200 0.057 0.000 2.452 109 E HA 0.197 4.544 4.350 -0.004 0.000 0.261 109 E C 0.858 177.450 176.600 -0.013 0.000 0.987 109 E CA 1.419 57.837 56.400 0.031 0.000 0.926 109 E CB 0.312 30.034 29.700 0.036 0.000 0.934 109 E HN 0.865 nan 8.360 nan 0.000 0.452 110 G N 1.878 110.660 108.800 -0.030 0.000 2.175 110 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.244 110 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.244 110 G C 1.081 175.915 174.900 -0.110 0.000 0.982 110 G CA 0.557 45.621 45.100 -0.061 0.000 0.641 110 G HN 0.669 nan 8.290 nan 0.000 0.527 111 A N 0.393 123.116 122.820 -0.161 0.000 1.902 111 A HA 0.397 4.714 4.320 -0.004 0.000 0.217 111 A C 2.837 180.300 177.584 -0.202 0.000 1.181 111 A CA 2.763 54.616 52.037 -0.307 0.000 0.623 111 A CB -0.873 17.788 19.000 -0.564 0.000 0.818 111 A HN 1.795 nan 8.150 nan 0.000 0.443 112 A N -0.200 122.543 122.820 -0.127 0.000 1.902 112 A HA -0.157 4.160 4.320 -0.004 0.000 0.217 112 A C 2.186 179.699 177.584 -0.118 0.000 1.181 112 A CA 2.098 54.075 52.037 -0.101 0.000 0.623 112 A CB -0.448 18.515 19.000 -0.061 0.000 0.818 112 A HN 0.484 nan 8.150 nan 0.000 0.443 113 R N -0.407 120.030 120.500 -0.104 0.000 2.096 113 R HA -0.074 4.264 4.340 -0.004 0.000 0.235 113 R C 1.994 178.226 176.300 -0.114 0.000 1.127 113 R CA 1.337 57.369 56.100 -0.113 0.000 0.968 113 R CB -0.577 29.675 30.300 -0.080 0.000 0.861 113 R HN 0.427 nan 8.270 nan 0.000 0.440 114 L N 0.287 121.461 121.223 -0.082 0.000 1.970 114 L HA -0.100 4.238 4.340 -0.004 0.000 0.212 114 L C 2.066 178.965 176.870 0.049 0.000 1.071 114 L CA 2.421 57.256 54.840 -0.008 0.000 0.751 114 L CB -1.543 40.490 42.059 -0.043 0.000 0.889 114 L HN 0.378 nan 8.230 nan 0.000 0.432 115 A N -0.515 122.295 122.820 -0.017 0.000 1.958 115 A HA -0.276 4.042 4.320 -0.004 0.000 0.221 115 A C 2.003 179.549 177.584 -0.063 0.000 1.178 115 A CA 2.461 54.498 52.037 0.001 0.000 0.642 115 A CB -1.313 17.652 19.000 -0.058 0.000 0.816 115 A HN 0.675 nan 8.150 nan 0.000 0.453 116 T N -2.762 111.658 114.554 -0.223 0.000 3.496 116 T HA 0.161 4.509 4.350 -0.004 0.000 0.253 116 T C 0.617 175.163 174.700 -0.256 0.000 1.134 116 T CA 1.026 62.868 62.100 -0.430 0.000 0.993 116 T CB -0.294 68.142 68.868 -0.721 0.000 1.018 116 T HN 0.609 nan 8.240 nan 0.000 0.571 117 E N -0.818 119.252 120.200 -0.217 0.000 2.715 117 E HA 0.272 4.620 4.350 -0.004 0.000 0.224 117 E C -0.435 175.677 176.600 -0.812 0.000 0.962 117 E CA -0.099 56.020 56.400 -0.468 0.000 1.145 117 E CB 0.645 30.015 29.700 -0.551 0.000 1.083 117 E HN 0.649 nan 8.360 nan 0.000 0.506 118 F N -0.988 118.924 119.950 -0.064 0.000 3.031 118 F HA 0.021 4.546 4.527 -0.004 0.000 0.365 118 F C 1.754 177.528 175.800 -0.043 0.000 1.128 118 F CA -0.049 57.920 58.000 -0.050 0.000 1.068 118 F CB 0.698 39.664 39.000 -0.057 0.000 1.280 118 F HN -0.075 nan 8.300 nan 0.000 0.529 119 S N -0.549 115.204 115.700 0.089 0.000 2.603 119 S HA 0.436 4.904 4.470 -0.004 0.000 0.220 119 S C 1.641 176.273 174.600 0.053 0.000 0.967 119 S CA 0.556 58.797 58.200 0.068 0.000 0.920 119 S CB -0.446 62.795 63.200 0.068 0.000 0.773 119 S HN 0.647 nan 8.310 nan 0.000 0.529 120 G N 3.661 112.483 108.800 0.036 0.000 2.574 120 G HA2 -0.440 3.518 3.960 -0.004 0.000 0.301 120 G HA3 -0.440 3.518 3.960 -0.004 0.000 0.301 120 G C 0.617 175.533 174.900 0.027 0.000 1.166 120 G CA 0.397 45.508 45.100 0.018 0.000 0.971 120 G HN 0.687 nan 8.290 nan 0.000 0.542 121 N N 0.336 119.041 118.700 0.008 0.000 2.322 121 N HA 0.133 4.871 4.740 -0.004 0.000 0.181 121 N C 0.883 176.372 175.510 -0.036 0.000 1.088 121 N CA 0.917 53.954 53.050 -0.021 0.000 0.885 121 N CB 0.428 38.896 38.487 -0.033 0.000 1.013 121 N HN 0.609 nan 8.380 nan 0.000 0.472 122 V N 4.733 124.648 119.914 0.002 0.000 2.529 122 V HA 0.132 4.249 4.120 -0.004 0.000 0.292 122 V C -1.749 174.376 176.094 0.053 0.000 1.028 122 V CA -0.959 61.343 62.300 0.002 0.000 1.074 122 V CB 0.756 32.589 31.823 0.017 0.000 0.958 122 V HN 0.203 nan 8.190 nan 0.000 0.481 123 P HA 0.225 nan 4.420 nan 0.000 0.274 123 P C -0.842 176.581 177.300 0.205 0.000 1.237 123 P CA -0.129 63.008 63.100 0.060 0.000 0.793 123 P CB 1.375 33.014 31.700 -0.103 0.000 0.977 124 V N 3.167 123.345 119.914 0.440 0.000 2.495 124 V HA 0.320 4.438 4.120 -0.004 0.000 0.298 124 V C 0.276 176.430 176.094 0.099 0.000 1.031 124 V CA -0.655 61.725 62.300 0.134 0.000 0.871 124 V CB 1.489 33.289 31.823 -0.038 0.000 0.988 124 V HN 0.361 nan 8.190 nan 0.000 0.432 125 L N 4.245 125.479 121.223 0.019 0.000 2.298 125 L HA 0.489 4.827 4.340 -0.004 0.000 0.284 125 L C 0.174 177.048 176.870 0.007 0.000 1.013 125 L CA -0.363 54.500 54.840 0.038 0.000 0.824 125 L CB 1.436 43.509 42.059 0.023 0.000 1.221 125 L HN 0.557 nan 8.230 nan 0.000 0.418 126 N N 2.568 121.303 118.700 0.058 0.000 2.399 126 N HA 0.182 4.920 4.740 -0.004 0.000 0.259 126 N C 0.578 176.143 175.510 0.091 0.000 1.160 126 N CA 0.048 53.121 53.050 0.038 0.000 0.946 126 N CB 1.641 40.159 38.487 0.052 0.000 1.156 126 N HN 0.703 nan 8.380 nan 0.000 0.489 127 A N 2.519 125.338 122.820 -0.001 0.000 2.238 127 A HA 0.426 4.744 4.320 -0.004 0.000 0.208 127 A C 0.797 178.300 177.584 -0.135 0.000 1.177 127 A CA 0.444 52.520 52.037 0.065 0.000 0.804 127 A CB -0.581 18.365 19.000 -0.091 0.000 0.823 127 A HN 0.871 nan 8.150 nan 0.000 0.482 128 G N 0.876 109.593 108.800 -0.138 0.000 2.693 128 G HA2 0.320 4.278 3.960 -0.004 0.000 0.290 128 G HA3 0.320 4.278 3.960 -0.004 0.000 0.290 128 G C -1.470 173.384 174.900 -0.076 0.000 1.378 128 G CA -0.233 44.739 45.100 -0.213 0.000 1.120 128 G HN 0.398 nan 8.290 nan 0.000 0.609 129 D N 2.013 122.404 120.400 -0.014 0.000 2.462 129 D HA 0.564 5.202 4.640 -0.004 0.000 0.249 129 D C 1.209 177.537 176.300 0.046 0.000 1.117 129 D CA 0.433 54.448 54.000 0.025 0.000 0.900 129 D CB 0.659 41.465 40.800 0.010 0.000 1.039 129 D HN 1.773 nan 8.370 nan 0.000 0.516 130 G N 2.906 111.739 108.800 0.055 0.000 2.574 130 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.286 130 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.286 130 G C 0.771 175.711 174.900 0.066 0.000 1.212 130 G CA 0.677 45.816 45.100 0.066 0.000 0.979 130 G HN 1.032 nan 8.290 nan 0.000 0.557 131 S N 0.703 116.469 115.700 0.110 0.000 2.634 131 S HA 0.228 4.696 4.470 -0.004 0.000 0.221 131 S C 1.248 175.917 174.600 0.115 0.000 0.952 131 S CA 1.013 59.285 58.200 0.121 0.000 0.930 131 S CB 0.343 63.710 63.200 0.278 0.000 0.780 131 S HN 0.838 nan 8.310 nan 0.000 0.498 132 N N 1.848 120.623 118.700 0.125 0.000 2.191 132 N HA 0.035 4.773 4.740 -0.004 0.000 0.193 132 N C 0.286 175.909 175.510 0.187 0.000 1.053 132 N CA 1.021 54.183 53.050 0.187 0.000 0.943 132 N CB 0.058 38.608 38.487 0.105 0.000 1.119 132 N HN 0.265 nan 8.380 nan 0.000 0.487 133 Q N -0.980 118.897 119.800 0.129 0.000 2.351 133 Q HA 0.217 4.555 4.340 -0.004 0.000 0.273 133 Q C -1.105 174.993 176.000 0.163 0.000 1.077 133 Q CA -0.464 55.424 55.803 0.143 0.000 0.843 133 Q CB 1.819 30.636 28.738 0.132 0.000 1.367 133 Q HN 0.570 nan 8.270 nan 0.000 0.449 134 H N 1.780 120.889 119.070 0.066 0.000 2.600 134 H HA 0.205 4.758 4.556 -0.003 0.000 0.224 134 H C -2.077 173.306 175.328 0.093 0.000 1.413 134 H CA -2.128 53.969 56.048 0.081 0.000 1.401 134 H CB 0.599 30.406 29.762 0.075 0.000 1.772 134 H HN 0.295 nan 8.280 nan 0.000 0.528 135 P HA -0.192 nan 4.420 nan 0.000 0.216 135 P C 1.423 178.803 177.300 0.133 0.000 1.150 135 P CA 2.011 65.208 63.100 0.162 0.000 0.843 135 P CB 0.127 31.918 31.700 0.152 0.000 0.787 136 T N -3.372 111.287 114.554 0.176 0.000 2.985 136 T HA -0.113 4.235 4.350 -0.004 0.000 0.266 136 T C 2.117 176.794 174.700 -0.038 0.000 1.076 136 T CA 0.940 63.093 62.100 0.088 0.000 1.135 136 T CB -0.748 68.183 68.868 0.104 0.000 0.890 136 T HN -0.005 nan 8.240 nan 0.000 0.480 137 Q N 1.633 121.303 119.800 -0.216 0.000 2.096 137 Q HA -0.083 4.255 4.340 -0.004 0.000 0.204 137 Q C 2.249 178.193 176.000 -0.093 0.000 0.982 137 Q CA 2.376 57.963 55.803 -0.359 0.000 0.850 137 Q CB -1.170 27.054 28.738 -0.857 0.000 0.901 137 Q HN 0.584 nan 8.270 nan 0.000 0.422 138 T N 1.110 115.641 114.554 -0.039 0.000 2.684 138 T HA -0.125 4.222 4.350 -0.004 0.000 0.267 138 T C 1.696 176.445 174.700 0.081 0.000 1.036 138 T CA 1.483 63.603 62.100 0.033 0.000 1.148 138 T CB -0.312 68.586 68.868 0.051 0.000 0.863 138 T HN 0.257 nan 8.240 nan 0.000 0.436 139 L N 0.687 121.958 121.223 0.080 0.000 2.042 139 L HA -0.106 4.232 4.340 -0.004 0.000 0.210 139 L C 2.537 179.493 176.870 0.145 0.000 1.076 139 L CA 1.130 56.038 54.840 0.113 0.000 0.749 139 L CB -0.796 41.312 42.059 0.082 0.000 0.893 139 L HN 0.292 nan 8.230 nan 0.000 0.432 140 L N -0.955 120.325 121.223 0.096 0.000 2.056 140 L HA -0.129 4.209 4.340 -0.004 0.000 0.207 140 L C 2.033 179.043 176.870 0.233 0.000 1.078 140 L CA 1.792 56.717 54.840 0.141 0.000 0.749 140 L CB -0.829 41.262 42.059 0.052 0.000 0.901 140 L HN 0.114 nan 8.230 nan 0.000 0.433 141 D N 0.380 120.893 120.400 0.188 0.000 2.097 141 D HA -0.196 4.441 4.640 -0.004 0.000 0.195 141 D C 2.340 178.759 176.300 0.198 0.000 0.989 141 D CA 2.011 56.148 54.000 0.227 0.000 0.827 141 D CB -0.288 40.651 40.800 0.232 0.000 0.966 141 D HN 0.428 nan 8.370 nan 0.000 0.456 142 L N 0.017 121.339 121.223 0.164 0.000 1.970 142 L HA -0.187 4.151 4.340 -0.004 0.000 0.212 142 L C 2.516 179.469 176.870 0.137 0.000 1.071 142 L CA 1.039 55.950 54.840 0.118 0.000 0.751 142 L CB -0.536 41.601 42.059 0.129 0.000 0.889 142 L HN -0.034 nan 8.230 nan 0.000 0.432 143 F N 0.624 120.623 119.950 0.081 0.000 2.115 143 F HA -0.322 4.203 4.527 -0.003 0.000 0.300 143 F C 2.405 178.269 175.800 0.107 0.000 1.092 143 F CA 2.264 60.320 58.000 0.094 0.000 1.245 143 F CB -0.310 38.765 39.000 0.125 0.000 0.995 143 F HN 0.001 nan 8.300 nan 0.000 0.481 144 T N 1.260 115.964 114.554 0.249 0.000 2.770 144 T HA -0.108 4.240 4.350 -0.004 0.000 0.263 144 T C 2.106 176.826 174.700 0.033 0.000 1.039 144 T CA 1.632 63.854 62.100 0.203 0.000 1.142 144 T CB -0.371 68.708 68.868 0.352 0.000 0.868 144 T HN 0.246 nan 8.240 nan 0.000 0.435 145 I N 1.352 121.941 120.570 0.032 0.000 2.099 145 I HA -0.292 3.876 4.170 -0.004 0.000 0.239 145 I C 2.905 178.947 176.117 -0.124 0.000 1.066 145 I CA 1.836 63.112 61.300 -0.039 0.000 1.324 145 I CB -0.559 37.433 38.000 -0.013 0.000 1.037 145 I HN 0.332 nan 8.210 nan 0.000 0.401 146 Q N 1.316 121.027 119.800 -0.149 0.000 2.152 146 Q HA -0.307 4.030 4.340 -0.004 0.000 0.206 146 Q C 2.074 177.940 176.000 -0.224 0.000 0.985 146 Q CA 2.290 57.977 55.803 -0.193 0.000 0.863 146 Q CB -0.305 28.313 28.738 -0.199 0.000 0.904 146 Q HN 0.538 nan 8.270 nan 0.000 0.422 147 E N -0.495 119.538 120.200 -0.279 0.000 2.153 147 E HA -0.169 4.178 4.350 -0.004 0.000 0.194 147 E C 1.363 177.836 176.600 -0.212 0.000 0.988 147 E CA 1.731 57.973 56.400 -0.265 0.000 0.811 147 E CB 0.034 29.582 29.700 -0.253 0.000 0.746 147 E HN 0.653 nan 8.360 nan 0.000 0.466 148 T N -2.690 111.712 114.554 -0.253 0.000 3.001 148 T HA 0.138 4.486 4.350 -0.004 0.000 0.251 148 T C 1.442 175.989 174.700 -0.255 0.000 1.040 148 T CA -0.278 61.613 62.100 -0.350 0.000 0.985 148 T CB 0.547 69.037 68.868 -0.632 0.000 1.011 148 T HN -0.004 nan 8.240 nan 0.000 0.509 149 Q N 0.320 120.007 119.800 -0.188 0.000 2.280 149 Q HA 0.349 4.687 4.340 -0.004 0.000 0.228 149 Q C 1.831 177.757 176.000 -0.122 0.000 0.857 149 Q CA 0.724 56.443 55.803 -0.141 0.000 0.939 149 Q CB 0.876 29.545 28.738 -0.115 0.000 1.114 149 Q HN 0.665 nan 8.270 nan 0.000 0.514 150 G N 2.671 111.391 108.800 -0.134 0.000 2.304 150 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.252 150 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.252 150 G C 0.448 175.283 174.900 -0.108 0.000 1.014 150 G CA 0.893 45.925 45.100 -0.112 0.000 0.619 150 G HN 0.443 nan 8.290 nan 0.000 0.525 151 R N -1.433 118.994 120.500 -0.121 0.000 2.947 151 R HA 0.867 5.205 4.340 -0.004 0.000 0.253 151 R C 0.087 176.262 176.300 -0.207 0.000 1.208 151 R CA -0.817 55.202 56.100 -0.135 0.000 1.012 151 R CB 0.385 30.627 30.300 -0.098 0.000 1.267 151 R HN 0.276 nan 8.270 nan 0.000 0.473 152 L N -0.594 120.451 121.223 -0.296 0.000 3.217 152 L HA 0.388 4.726 4.340 -0.004 0.000 0.288 152 L C -1.011 175.609 176.870 -0.417 0.000 1.202 152 L CA -0.071 54.459 54.840 -0.517 0.000 1.027 152 L CB 0.931 42.316 42.059 -1.124 0.000 1.427 152 L HN 0.631 nan 8.230 nan 0.000 0.600 153 D N 0.054 120.340 120.400 -0.190 0.000 2.252 153 D HA 0.335 4.972 4.640 -0.004 0.000 0.245 153 D C -0.258 175.993 176.300 -0.082 0.000 1.009 153 D CA -0.374 53.592 54.000 -0.056 0.000 0.870 153 D CB 0.806 41.627 40.800 0.034 0.000 1.251 153 D HN -0.070 nan 8.370 nan 0.000 0.460 154 N N 1.060 119.699 118.700 -0.101 0.000 2.708 154 N HA -0.179 4.559 4.740 -0.004 0.000 0.255 154 N C -1.172 174.253 175.510 -0.141 0.000 1.046 154 N CA 0.528 53.499 53.050 -0.132 0.000 0.715 154 N CB -0.809 37.636 38.487 -0.070 0.000 0.895 154 N HN 0.407 nan 8.380 nan 0.000 0.545 155 L N 0.141 121.238 121.223 -0.211 0.000 2.279 155 L HA 0.505 4.843 4.340 -0.004 0.000 0.262 155 L C 0.328 177.029 176.870 -0.282 0.000 1.019 155 L CA -0.799 53.964 54.840 -0.127 0.000 0.823 155 L CB 1.713 43.709 42.059 -0.106 0.000 1.358 155 L HN 0.159 nan 8.230 nan 0.000 0.432 156 H N 0.790 119.826 119.070 -0.055 0.000 2.589 156 H HA 0.460 5.013 4.556 -0.004 0.000 0.335 156 H C -1.320 174.078 175.328 0.116 0.000 1.019 156 H CA -0.608 55.468 56.048 0.047 0.000 1.213 156 H CB 2.207 32.108 29.762 0.231 0.000 1.472 156 H HN 0.138 nan 8.280 nan 0.000 0.508 157 V N 2.500 122.541 119.914 0.211 0.000 2.407 157 V HA 0.421 4.538 4.120 -0.004 0.000 0.291 157 V C 0.159 176.538 176.094 0.475 0.000 1.018 157 V CA -0.814 61.670 62.300 0.305 0.000 0.842 157 V CB 1.287 33.282 31.823 0.287 0.000 0.996 157 V HN 0.876 nan 8.190 nan 0.000 0.426 158 A N 6.850 129.914 122.820 0.408 0.000 2.274 158 A HA 0.869 5.187 4.320 -0.004 0.000 0.309 158 A C -0.305 177.479 177.584 0.333 0.000 1.226 158 A CA -0.454 51.811 52.037 0.380 0.000 0.853 158 A CB 0.561 19.663 19.000 0.171 0.000 1.146 158 A HN 0.822 nan 8.150 nan 0.000 0.518 159 M N 3.585 123.412 119.600 0.378 0.000 2.114 159 M HA 0.409 4.886 4.480 -0.004 0.000 0.332 159 M C -1.033 175.374 176.300 0.179 0.000 1.014 159 M CA -0.472 55.008 55.300 0.300 0.000 0.956 159 M CB 1.680 34.446 32.600 0.276 0.000 1.551 159 M HN 0.395 nan 8.290 nan 0.000 0.427 160 V N 1.926 121.900 119.914 0.101 0.000 2.815 160 V HA 1.003 5.120 4.120 -0.004 0.000 0.314 160 V C 0.541 176.661 176.094 0.042 0.000 1.064 160 V CA -0.145 62.138 62.300 -0.028 0.000 0.952 160 V CB 1.419 33.186 31.823 -0.094 0.000 1.020 160 V HN 1.118 nan 8.190 nan 0.000 0.439 161 G N 2.876 111.725 108.800 0.083 0.000 2.384 161 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.200 161 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.200 161 G C -0.919 174.071 174.900 0.149 0.000 1.205 161 G CA 0.009 45.203 45.100 0.157 0.000 1.116 161 G HN 0.860 nan 8.290 nan 0.000 0.547 162 D N 1.398 121.874 120.400 0.127 0.000 2.441 162 D HA 0.518 5.155 4.640 -0.004 0.000 0.221 162 D C 1.707 178.054 176.300 0.077 0.000 1.156 162 D CA -0.326 53.752 54.000 0.131 0.000 0.896 162 D CB 0.132 41.037 40.800 0.175 0.000 1.028 162 D HN 0.416 nan 8.370 nan 0.000 0.509 163 L N 3.090 124.325 121.223 0.021 0.000 2.446 163 L HA 0.078 4.416 4.340 -0.004 0.000 0.219 163 L C 2.306 179.174 176.870 -0.004 0.000 1.116 163 L CA 0.142 54.951 54.840 -0.051 0.000 0.844 163 L CB -0.101 41.835 42.059 -0.205 0.000 0.970 163 L HN 0.348 nan 8.230 nan 0.000 0.457 164 K N 0.689 121.062 120.400 -0.045 0.000 2.001 164 K HA -0.171 4.147 4.320 -0.004 0.000 0.208 164 K C 1.815 178.325 176.600 -0.150 0.000 1.048 164 K CA 1.743 57.925 56.287 -0.175 0.000 0.932 164 K CB -0.082 32.202 32.500 -0.359 0.000 0.715 164 K HN 0.167 nan 8.250 nan 0.000 0.437 165 Y N 0.035 120.390 120.300 0.091 0.000 2.478 165 Y HA 0.245 4.793 4.550 -0.004 0.000 0.261 165 Y C 1.152 176.981 175.900 -0.118 0.000 1.127 165 Y CA 0.069 58.190 58.100 0.035 0.000 1.288 165 Y CB 0.169 38.651 38.460 0.038 0.000 1.084 165 Y HN 0.081 nan 8.280 nan 0.000 0.530 166 G N 2.172 110.968 108.800 -0.006 0.000 2.624 166 G HA2 -0.012 3.946 3.960 -0.004 0.000 0.292 166 G HA3 -0.012 3.946 3.960 -0.004 0.000 0.292 166 G C 1.056 175.691 174.900 -0.442 0.000 0.777 166 G CA -0.362 44.671 45.100 -0.111 0.000 1.883 166 G HN 0.552 nan 8.290 nan 0.000 0.505 167 R N 1.123 121.415 120.500 -0.348 0.000 2.159 167 R HA -0.149 4.189 4.340 -0.004 0.000 0.237 167 R C 2.147 178.380 176.300 -0.111 0.000 1.131 167 R CA 1.754 57.641 56.100 -0.354 0.000 0.982 167 R CB -0.853 29.404 30.300 -0.072 0.000 0.868 167 R HN 0.480 nan 8.270 nan 0.000 0.453 168 T N -0.453 114.105 114.554 0.007 0.000 2.904 168 T HA -0.045 4.303 4.350 -0.004 0.000 0.267 168 T C 2.074 176.744 174.700 -0.049 0.000 1.059 168 T CA 0.974 63.112 62.100 0.063 0.000 1.137 168 T CB -0.311 68.671 68.868 0.189 0.000 0.879 168 T HN 0.244 nan 8.240 nan 0.000 0.467 169 V N -1.119 118.751 119.914 -0.074 0.000 2.871 169 V HA 0.040 4.158 4.120 -0.004 0.000 0.256 169 V C 2.287 178.350 176.094 -0.051 0.000 1.082 169 V CA 1.000 63.220 62.300 -0.134 0.000 1.105 169 V CB -1.339 30.419 31.823 -0.109 0.000 0.713 169 V HN 0.588 nan 8.190 nan 0.000 0.473 170 H N 1.128 120.115 119.070 -0.138 0.000 2.276 170 H HA -0.074 4.480 4.556 -0.004 0.000 0.301 170 H C 2.700 177.972 175.328 -0.094 0.000 1.073 170 H CA 1.446 57.411 56.048 -0.138 0.000 1.311 170 H CB -0.094 29.645 29.762 -0.038 0.000 1.379 170 H HN 0.454 nan 8.280 nan 0.000 0.494 171 S N 1.131 116.896 115.700 0.108 0.000 2.354 171 S HA -0.172 4.296 4.470 -0.004 0.000 0.219 171 S C 2.209 176.818 174.600 0.014 0.000 1.035 171 S CA 1.207 59.448 58.200 0.069 0.000 1.037 171 S CB -0.540 62.710 63.200 0.084 0.000 0.956 171 S HN 0.168 nan 8.310 nan 0.000 0.428 172 L N 1.731 122.930 121.223 -0.041 0.000 2.010 172 L HA -0.217 4.121 4.340 -0.004 0.000 0.219 172 L C 2.304 179.140 176.870 -0.057 0.000 1.077 172 L CA 2.184 56.975 54.840 -0.083 0.000 0.773 172 L CB -1.491 40.406 42.059 -0.269 0.000 0.892 172 L HN 0.288 nan 8.230 nan 0.000 0.436 173 T N -0.846 113.626 114.554 -0.137 0.000 2.708 173 T HA -0.226 4.122 4.350 -0.004 0.000 0.266 173 T C 1.756 176.386 174.700 -0.116 0.000 1.037 173 T CA 1.784 63.748 62.100 -0.226 0.000 1.146 173 T CB -0.239 68.374 68.868 -0.425 0.000 0.865 173 T HN 0.523 nan 8.240 nan 0.000 0.435 174 Q N 0.477 120.235 119.800 -0.070 0.000 2.364 174 Q HA 0.107 4.445 4.340 -0.004 0.000 0.207 174 Q C 2.477 178.516 176.000 0.066 0.000 0.970 174 Q CA 1.032 56.830 55.803 -0.008 0.000 0.888 174 Q CB -0.202 28.541 28.738 0.009 0.000 0.951 174 Q HN 0.541 nan 8.270 nan 0.000 0.469 175 A N 0.607 123.482 122.820 0.092 0.000 1.874 175 A HA -0.035 4.283 4.320 -0.004 0.000 0.214 175 A C 1.915 179.665 177.584 0.277 0.000 1.189 175 A CA 0.644 52.779 52.037 0.162 0.000 0.615 175 A CB -0.373 18.716 19.000 0.149 0.000 0.830 175 A HN 0.287 nan 8.150 nan 0.000 0.443 176 L N -0.518 120.876 121.223 0.285 0.000 2.376 176 L HA -0.056 4.282 4.340 -0.004 0.000 0.219 176 L C 2.419 179.555 176.870 0.445 0.000 1.133 176 L CA 0.640 55.717 54.840 0.395 0.000 0.816 176 L CB -0.217 42.110 42.059 0.446 0.000 0.933 176 L HN 0.432 nan 8.230 nan 0.000 0.449 177 A N -0.796 122.241 122.820 0.361 0.000 2.302 177 A HA 0.001 4.319 4.320 -0.004 0.000 0.219 177 A C 1.867 179.553 177.584 0.171 0.000 1.243 177 A CA 0.363 52.577 52.037 0.295 0.000 0.856 177 A CB -0.179 18.944 19.000 0.205 0.000 0.893 177 A HN 0.262 nan 8.150 nan 0.000 0.491 178 K N -1.504 118.992 120.400 0.160 0.000 2.360 178 K HA 0.287 4.605 4.320 -0.004 0.000 0.196 178 K C -0.584 175.933 176.600 -0.138 0.000 1.049 178 K CA -0.013 56.265 56.287 -0.015 0.000 1.049 178 K CB 0.326 32.765 32.500 -0.102 0.000 0.881 178 K HN 0.470 nan 8.250 nan 0.000 0.542 179 F N 0.749 120.724 119.950 0.041 0.000 2.450 179 F HA 0.266 4.791 4.527 -0.004 0.000 0.361 179 F C 0.544 176.342 175.800 -0.003 0.000 1.092 179 F CA -0.795 57.215 58.000 0.015 0.000 1.105 179 F CB 0.777 39.782 39.000 0.008 0.000 1.458 179 F HN -0.211 nan 8.300 nan 0.000 0.496 180 D N -1.130 119.382 120.400 0.188 0.000 2.433 180 D HA 0.427 5.064 4.640 -0.004 0.000 0.236 180 D C 0.653 176.954 176.300 0.002 0.000 1.026 180 D CA 0.430 54.469 54.000 0.065 0.000 0.884 180 D CB 1.759 42.583 40.800 0.040 0.000 1.384 180 D HN 0.684 nan 8.370 nan 0.000 0.477 181 G N 1.416 110.183 108.800 -0.055 0.000 2.205 181 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.261 181 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.261 181 G C 0.138 174.897 174.900 -0.236 0.000 0.980 181 G CA -0.247 44.780 45.100 -0.121 0.000 0.632 181 G HN 0.460 nan 8.290 nan 0.000 0.533 182 N N 0.874 119.417 118.700 -0.262 0.000 2.420 182 N HA 0.385 5.123 4.740 -0.004 0.000 0.262 182 N C 0.291 175.371 175.510 -0.717 0.000 1.144 182 N CA 0.135 52.896 53.050 -0.482 0.000 0.952 182 N CB 0.879 39.092 38.487 -0.458 0.000 1.081 182 N HN 0.531 nan 8.380 nan 0.000 0.480 183 R N 2.083 122.131 120.500 -0.753 0.000 2.407 183 R HA 0.429 4.766 4.340 -0.004 0.000 0.303 183 R C -0.832 174.960 176.300 -0.845 0.000 0.981 183 R CA -0.471 55.207 56.100 -0.704 0.000 0.905 183 R CB 0.635 30.579 30.300 -0.593 0.000 1.099 183 R HN 0.286 nan 8.270 nan 0.000 0.459 184 F N 2.612 122.296 119.950 -0.443 0.000 2.507 184 F HA 0.429 4.954 4.527 -0.003 0.000 0.327 184 F C -0.674 174.675 175.800 -0.752 0.000 1.068 184 F CA -0.612 57.100 58.000 -0.479 0.000 0.965 184 F CB 1.258 40.027 39.000 -0.385 0.000 1.192 184 F HN 0.372 nan 8.300 nan 0.000 0.476 185 Y N 1.544 121.876 120.300 0.054 0.000 2.329 185 Y HA 0.456 5.004 4.550 -0.004 0.000 0.328 185 Y C -1.001 175.015 175.900 0.192 0.000 0.992 185 Y CA -1.119 57.044 58.100 0.106 0.000 1.151 185 Y CB 1.216 39.813 38.460 0.229 0.000 1.150 185 Y HN 0.396 nan 8.280 nan 0.000 0.450 186 F N 4.799 124.960 119.950 0.352 0.000 2.404 186 F HA 0.567 5.092 4.527 -0.003 0.000 0.354 186 F C -0.014 175.876 175.800 0.150 0.000 1.122 186 F CA -0.944 57.166 58.000 0.184 0.000 1.080 186 F CB 1.027 40.079 39.000 0.087 0.000 1.131 186 F HN 0.264 nan 8.300 nan 0.000 0.471 187 I N 3.905 124.616 120.570 0.236 0.000 2.464 187 I HA 0.681 4.849 4.170 -0.004 0.000 0.277 187 I C -0.457 175.586 176.117 -0.124 0.000 1.040 187 I CA -0.420 60.866 61.300 -0.023 0.000 1.153 187 I CB 1.053 38.869 38.000 -0.307 0.000 1.274 187 I HN 0.600 nan 8.210 nan 0.000 0.469 188 A N 7.142 130.030 122.820 0.115 0.000 2.594 188 A HA 0.863 5.181 4.320 -0.004 0.000 0.295 188 A C -2.918 174.862 177.584 0.326 0.000 1.071 188 A CA -1.227 50.960 52.037 0.251 0.000 0.685 188 A CB 1.651 20.731 19.000 0.134 0.000 1.285 188 A HN 0.411 nan 8.150 nan 0.000 0.405 189 P HA 0.130 nan 4.420 nan 0.000 0.271 189 P C -0.213 177.174 177.300 0.145 0.000 1.220 189 P CA 0.096 63.324 63.100 0.212 0.000 0.768 189 P CB 0.734 32.527 31.700 0.155 0.000 0.848 190 D N 3.188 123.660 120.400 0.120 0.000 2.248 190 D HA -0.254 4.384 4.640 -0.004 0.000 0.191 190 D C 1.808 178.146 176.300 0.063 0.000 1.013 190 D CA 2.362 56.414 54.000 0.086 0.000 0.883 190 D CB -0.507 40.338 40.800 0.075 0.000 0.915 190 D HN 0.517 nan 8.370 nan 0.000 0.448 191 A N 0.004 122.865 122.820 0.069 0.000 2.014 191 A HA -0.011 4.307 4.320 -0.004 0.000 0.218 191 A C 1.886 179.503 177.584 0.055 0.000 1.163 191 A CA 0.516 52.590 52.037 0.060 0.000 0.652 191 A CB -0.182 18.862 19.000 0.074 0.000 0.808 191 A HN 0.252 nan 8.150 nan 0.000 0.449 192 L N 0.169 121.436 121.223 0.073 0.000 3.034 192 L HA 0.383 4.720 4.340 -0.004 0.000 0.245 192 L C 0.766 177.639 176.870 0.004 0.000 1.295 192 L CA -0.553 54.321 54.840 0.055 0.000 1.068 192 L CB -0.149 41.988 42.059 0.131 0.000 1.426 192 L HN 0.315 nan 8.230 nan 0.000 0.531 193 A N 0.509 123.315 122.820 -0.023 0.000 2.386 193 A HA 0.339 4.657 4.320 -0.004 0.000 0.246 193 A C 0.123 177.606 177.584 -0.167 0.000 1.089 193 A CA -0.372 51.629 52.037 -0.060 0.000 0.790 193 A CB 0.323 19.302 19.000 -0.035 0.000 1.042 193 A HN 0.353 nan 8.150 nan 0.000 0.497 194 M N 1.276 120.713 119.600 -0.271 0.000 2.239 194 M HA 0.325 4.803 4.480 -0.004 0.000 0.348 194 M C -2.267 173.789 176.300 -0.406 0.000 1.239 194 M CA -1.387 53.638 55.300 -0.457 0.000 1.114 194 M CB -0.010 32.121 32.600 -0.782 0.000 1.641 194 M HN 0.313 nan 8.290 nan 0.000 0.453 195 P HA 0.031 nan 4.420 nan 0.000 0.267 195 P C -0.283 176.764 177.300 -0.423 0.000 1.200 195 P CA -0.093 62.760 63.100 -0.412 0.000 0.772 195 P CB 0.565 31.943 31.700 -0.536 0.000 0.855 196 Q N 2.475 122.151 119.800 -0.207 0.000 2.096 196 Q HA -0.224 4.114 4.340 -0.004 0.000 0.204 196 Q C 1.821 177.726 176.000 -0.158 0.000 0.982 196 Q CA 2.048 57.761 55.803 -0.150 0.000 0.850 196 Q CB -1.258 27.455 28.738 -0.042 0.000 0.901 196 Q HN 0.654 nan 8.270 nan 0.000 0.422 197 Y N -1.705 118.495 120.300 -0.166 0.000 2.298 197 Y HA -0.145 4.403 4.550 -0.003 0.000 0.287 197 Y C 1.417 177.213 175.900 -0.173 0.000 1.164 197 Y CA 0.780 58.791 58.100 -0.147 0.000 1.229 197 Y CB -0.382 37.996 38.460 -0.136 0.000 0.977 197 Y HN 0.074 nan 8.280 nan 0.000 0.538 198 I N 0.444 120.604 120.570 -0.683 0.000 2.716 198 I HA -0.095 4.072 4.170 -0.004 0.000 0.259 198 I C 2.200 178.071 176.117 -0.409 0.000 1.172 198 I CA 0.684 61.642 61.300 -0.570 0.000 1.478 198 I CB -0.980 36.567 38.000 -0.755 0.000 1.104 198 I HN 0.409 nan 8.210 nan 0.000 0.439 199 L N 0.081 121.051 121.223 -0.421 0.000 2.131 199 L HA -0.114 4.224 4.340 -0.004 0.000 0.206 199 L C 2.214 179.007 176.870 -0.127 0.000 1.087 199 L CA 1.002 55.592 54.840 -0.418 0.000 0.767 199 L CB -0.486 41.262 42.059 -0.519 0.000 0.917 199 L HN 0.206 nan 8.230 nan 0.000 0.441 200 D N 0.123 120.478 120.400 -0.076 0.000 2.116 200 D HA -0.252 4.386 4.640 -0.004 0.000 0.193 200 D C 2.152 178.462 176.300 0.016 0.000 0.998 200 D CA 1.495 55.499 54.000 0.008 0.000 0.836 200 D CB 0.012 40.819 40.800 0.013 0.000 0.951 200 D HN 0.243 nan 8.370 nan 0.000 0.449 201 M N 0.878 120.463 119.600 -0.025 0.000 2.159 201 M HA -0.130 4.347 4.480 -0.004 0.000 0.263 201 M C 2.145 178.457 176.300 0.020 0.000 1.063 201 M CA 0.993 56.289 55.300 -0.008 0.000 1.110 201 M CB -0.293 32.287 32.600 -0.033 0.000 1.374 201 M HN 0.012 nan 8.290 nan 0.000 0.411 202 L N -0.078 121.147 121.223 0.004 0.000 2.005 202 L HA -0.249 4.089 4.340 -0.004 0.000 0.207 202 L C 2.144 179.136 176.870 0.204 0.000 1.072 202 L CA 1.321 56.224 54.840 0.104 0.000 0.744 202 L CB -1.074 41.004 42.059 0.033 0.000 0.895 202 L HN 0.217 nan 8.230 nan 0.000 0.433 203 D N 0.052 120.602 120.400 0.250 0.000 2.106 203 D HA -0.248 4.390 4.640 -0.004 0.000 0.191 203 D C 1.963 178.334 176.300 0.119 0.000 0.997 203 D CA 1.403 55.535 54.000 0.220 0.000 0.834 203 D CB -0.187 40.736 40.800 0.205 0.000 0.956 203 D HN 0.255 nan 8.370 nan 0.000 0.448 204 E N 0.740 120.993 120.200 0.088 0.000 2.055 204 E HA -0.185 4.163 4.350 -0.004 0.000 0.209 204 E C 1.589 178.222 176.600 0.055 0.000 1.036 204 E CA 1.450 57.885 56.400 0.058 0.000 0.849 204 E CB 0.054 29.780 29.700 0.044 0.000 0.767 204 E HN 0.113 nan 8.360 nan 0.000 0.461 205 K N -1.018 119.420 120.400 0.064 0.000 2.589 205 K HA -0.010 4.308 4.320 -0.004 0.000 0.192 205 K C 0.884 177.520 176.600 0.059 0.000 1.029 205 K CA 0.557 56.879 56.287 0.058 0.000 1.031 205 K CB 0.078 32.618 32.500 0.067 0.000 0.821 205 K HN 0.430 nan 8.250 nan 0.000 0.502 206 G N 1.757 110.596 108.800 0.066 0.000 2.168 206 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.263 206 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.263 206 G C 0.317 175.252 174.900 0.058 0.000 0.977 206 G CA -0.017 45.112 45.100 0.049 0.000 0.659 206 G HN 0.217 nan 8.290 nan 0.000 0.533 207 I N 1.092 121.729 120.570 0.112 0.000 2.754 207 I HA 0.451 4.619 4.170 -0.004 0.000 0.285 207 I C 1.002 177.218 176.117 0.164 0.000 1.166 207 I CA 0.261 61.647 61.300 0.143 0.000 1.417 207 I CB 0.547 38.701 38.000 0.257 0.000 1.382 207 I HN 0.375 nan 8.210 nan 0.000 0.588 208 A N 7.992 130.847 122.820 0.058 0.000 2.312 208 A HA 0.769 5.087 4.320 -0.004 0.000 0.326 208 A C -0.670 176.913 177.584 -0.002 0.000 1.172 208 A CA -0.526 51.469 52.037 -0.070 0.000 0.821 208 A CB 1.007 19.910 19.000 -0.162 0.000 1.166 208 A HN 0.841 nan 8.150 nan 0.000 0.493 209 W N 0.322 121.511 121.300 -0.186 0.000 3.075 209 W HA 0.744 5.402 4.660 -0.003 0.000 0.334 209 W C -1.031 175.313 176.519 -0.293 0.000 1.243 209 W CA -0.598 56.542 57.345 -0.341 0.000 1.170 209 W CB 0.890 30.078 29.460 -0.453 0.000 1.452 209 W HN 1.151 nan 8.180 nan 0.000 0.572 210 S N 0.624 116.271 115.700 -0.088 0.000 2.535 210 S HA 0.627 5.094 4.470 -0.004 0.000 0.272 210 S C -0.987 173.556 174.600 -0.095 0.000 1.149 210 S CA -0.986 57.122 58.200 -0.152 0.000 0.888 210 S CB 1.615 64.710 63.200 -0.174 0.000 1.110 210 S HN 0.505 nan 8.310 nan 0.000 0.463 211 L N 2.756 123.912 121.223 -0.112 0.000 2.454 211 L HA 0.664 5.002 4.340 -0.004 0.000 0.256 211 L C 0.177 176.788 176.870 -0.432 0.000 1.136 211 L CA -0.663 54.154 54.840 -0.038 0.000 0.804 211 L CB 0.365 42.496 42.059 0.120 0.000 1.181 211 L HN 0.721 nan 8.230 nan 0.000 0.469 212 H N -0.820 118.347 119.070 0.162 0.000 3.042 212 H HA 0.176 4.730 4.556 -0.004 0.000 0.346 212 H C -0.236 175.175 175.328 0.138 0.000 1.294 212 H CA -0.603 55.517 56.048 0.120 0.000 1.141 212 H CB 2.016 31.827 29.762 0.083 0.000 1.872 212 H HN 0.470 nan 8.280 nan 0.000 0.541 213 S N 0.329 116.195 115.700 0.276 0.000 2.503 213 S HA 0.091 4.559 4.470 -0.004 0.000 0.217 213 S C 0.439 175.270 174.600 0.385 0.000 0.999 213 S CA 0.342 58.716 58.200 0.290 0.000 0.914 213 S CB 0.299 63.623 63.200 0.207 0.000 0.782 213 S HN 0.604 nan 8.310 nan 0.000 0.520 214 S N -0.520 115.333 115.700 0.256 0.000 2.615 214 S HA 0.517 4.985 4.470 -0.004 0.000 0.269 214 S C 0.492 175.116 174.600 0.041 0.000 1.161 214 S CA -0.842 57.491 58.200 0.221 0.000 0.817 214 S CB 0.597 63.921 63.200 0.206 0.000 1.131 214 S HN 0.065 nan 8.310 nan 0.000 0.467 215 I N 1.404 121.983 120.570 0.015 0.000 2.454 215 I HA -0.177 3.991 4.170 -0.004 0.000 0.254 215 I C 2.369 178.428 176.117 -0.096 0.000 1.156 215 I CA 1.264 62.524 61.300 -0.067 0.000 1.433 215 I CB -0.547 37.438 38.000 -0.025 0.000 1.082 215 I HN 0.757 nan 8.210 nan 0.000 0.432 216 E N 1.177 121.353 120.200 -0.040 0.000 2.097 216 E HA -0.280 4.068 4.350 -0.004 0.000 0.196 216 E C 1.546 178.075 176.600 -0.119 0.000 1.000 216 E CA 1.350 57.718 56.400 -0.053 0.000 0.804 216 E CB -0.370 29.328 29.700 -0.004 0.000 0.740 216 E HN 0.577 nan 8.360 nan 0.000 0.454 217 E N 0.345 120.457 120.200 -0.146 0.000 2.533 217 E HA -0.092 4.256 4.350 -0.004 0.000 0.201 217 E C 1.353 177.643 176.600 -0.517 0.000 1.097 217 E CA 0.780 57.032 56.400 -0.247 0.000 0.887 217 E CB 0.242 29.841 29.700 -0.167 0.000 0.855 217 E HN 0.322 nan 8.360 nan 0.000 0.540 218 V N -5.055 114.578 119.914 -0.469 0.000 3.283 218 V HA 0.115 4.232 4.120 -0.004 0.000 0.265 218 V C 1.534 177.388 176.094 -0.401 0.000 1.672 218 V CA -0.118 61.807 62.300 -0.624 0.000 1.020 218 V CB -0.048 31.286 31.823 -0.815 0.000 0.854 218 V HN 0.057 nan 8.190 nan 0.000 0.408 219 M N 3.195 122.637 119.600 -0.263 0.000 2.108 219 M HA -0.017 4.461 4.480 -0.004 0.000 0.257 219 M C 1.851 178.036 176.300 -0.191 0.000 1.071 219 M CA 2.896 58.081 55.300 -0.191 0.000 1.093 219 M CB -0.525 31.997 32.600 -0.129 0.000 1.345 219 M HN 0.571 nan 8.290 nan 0.000 0.403 220 A N -0.754 121.954 122.820 -0.187 0.000 2.251 220 A HA 0.071 4.389 4.320 -0.004 0.000 0.209 220 A C 1.137 178.603 177.584 -0.196 0.000 1.187 220 A CA 0.864 52.800 52.037 -0.169 0.000 0.823 220 A CB -0.797 18.121 19.000 -0.137 0.000 0.846 220 A HN 0.738 nan 8.150 nan 0.000 0.486 221 E N -0.532 119.516 120.200 -0.253 0.000 3.029 221 E HA 0.340 4.688 4.350 -0.004 0.000 0.196 221 E C -0.462 175.929 176.600 -0.349 0.000 0.973 221 E CA -0.209 56.002 56.400 -0.315 0.000 1.242 221 E CB 0.092 29.619 29.700 -0.289 0.000 1.056 221 E HN 0.271 nan 8.360 nan 0.000 0.469 222 V N -1.595 118.183 119.914 -0.225 0.000 2.604 222 V HA 0.476 4.594 4.120 -0.004 0.000 0.305 222 V C -0.371 175.702 176.094 -0.036 0.000 1.043 222 V CA -0.647 61.617 62.300 -0.059 0.000 0.888 222 V CB 1.865 33.654 31.823 -0.056 0.000 0.995 222 V HN 0.019 nan 8.190 nan 0.000 0.429 223 D N 3.285 123.713 120.400 0.048 0.000 2.277 223 D HA 0.230 4.868 4.640 -0.004 0.000 0.209 223 D C 0.280 176.597 176.300 0.029 0.000 0.970 223 D CA 0.804 54.814 54.000 0.017 0.000 0.874 223 D CB 0.281 41.103 40.800 0.036 0.000 0.982 223 D HN 0.445 nan 8.370 nan 0.000 0.504 224 I N 1.573 122.192 120.570 0.082 0.000 2.410 224 I HA 0.232 4.400 4.170 -0.004 0.000 0.286 224 I C -0.894 175.317 176.117 0.157 0.000 1.009 224 I CA -0.896 60.474 61.300 0.116 0.000 1.111 224 I CB 1.714 39.802 38.000 0.146 0.000 1.262 224 I HN -0.059 nan 8.210 nan 0.000 0.443 225 L N 8.689 129.994 121.223 0.136 0.000 2.417 225 L HA 0.329 4.667 4.340 -0.004 0.000 0.258 225 L C -0.914 176.066 176.870 0.184 0.000 1.088 225 L CA -0.452 54.469 54.840 0.135 0.000 0.975 225 L CB 0.029 42.128 42.059 0.066 0.000 1.341 225 L HN 0.375 nan 8.230 nan 0.000 0.431 226 Y N 4.843 125.210 120.300 0.112 0.000 2.624 226 Y HA 0.327 4.875 4.550 -0.004 0.000 0.354 226 Y C 0.109 176.042 175.900 0.055 0.000 1.051 226 Y CA -0.050 58.107 58.100 0.096 0.000 1.377 226 Y CB 0.266 38.786 38.460 0.100 0.000 1.168 226 Y HN 0.429 nan 8.280 nan 0.000 0.525 227 M N 4.986 124.522 119.600 -0.106 0.000 2.277 227 M HA 0.309 4.787 4.480 -0.004 0.000 0.350 227 M C 0.110 176.153 176.300 -0.428 0.000 1.180 227 M CA -0.216 55.038 55.300 -0.077 0.000 1.103 227 M CB 1.438 34.106 32.600 0.113 0.000 1.577 227 M HN 0.660 nan 8.290 nan 0.000 0.459 228 T N -0.039 114.347 114.554 -0.280 0.000 2.896 228 T HA 0.625 4.973 4.350 -0.004 0.000 0.297 228 T C -0.392 174.240 174.700 -0.114 0.000 1.108 228 T CA -1.101 60.760 62.100 -0.399 0.000 1.004 228 T CB 2.596 71.416 68.868 -0.081 0.000 1.159 228 T HN 0.766 nan 8.240 nan 0.000 0.499 229 R N 0.452 120.924 120.500 -0.047 0.000 2.649 229 R HA 0.607 4.944 4.340 -0.004 0.000 0.270 229 R C -0.839 175.518 176.300 0.096 0.000 1.105 229 R CA -0.617 55.552 56.100 0.116 0.000 1.193 229 R CB 0.451 30.837 30.300 0.144 0.000 1.120 229 R HN 0.569 nan 8.270 nan 0.000 0.561 230 V N 3.581 123.556 119.914 0.102 0.000 2.383 230 V HA 0.098 4.216 4.120 -0.004 0.000 0.275 230 V C -0.141 176.001 176.094 0.080 0.000 1.036 230 V CA -0.571 61.793 62.300 0.106 0.000 0.889 230 V CB 1.500 33.383 31.823 0.100 0.000 0.985 230 V HN 0.729 nan 8.190 nan 0.000 0.459 231 Q N 4.020 123.872 119.800 0.085 0.000 3.025 231 Q HA 0.010 4.348 4.340 -0.004 0.000 0.251 231 Q C 1.379 177.355 176.000 -0.040 0.000 1.348 231 Q CA 0.121 55.938 55.803 0.024 0.000 0.906 231 Q CB -0.372 28.386 28.738 0.032 0.000 1.764 231 Q HN 0.684 nan 8.270 nan 0.000 0.535 232 K N 1.979 122.379 120.400 -0.000 0.000 2.077 232 K HA -0.240 4.078 4.320 -0.004 0.000 0.213 232 K C 1.534 178.129 176.600 -0.009 0.000 1.051 232 K CA 1.897 58.182 56.287 -0.003 0.000 0.929 232 K CB 0.293 32.784 32.500 -0.016 0.000 0.715 232 K HN 0.474 nan 8.250 nan 0.000 0.451 233 E N 0.204 120.388 120.200 -0.026 0.000 2.409 233 E HA -0.193 4.155 4.350 -0.004 0.000 0.198 233 E C 1.350 177.912 176.600 -0.064 0.000 1.024 233 E CA 1.015 57.400 56.400 -0.024 0.000 0.861 233 E CB 0.046 29.738 29.700 -0.013 0.000 0.788 233 E HN 0.400 nan 8.360 nan 0.000 0.521 234 R N 0.066 120.463 120.500 -0.171 0.000 2.316 234 R HA 0.335 4.673 4.340 -0.004 0.000 0.201 234 R C 0.887 176.903 176.300 -0.474 0.000 0.888 234 R CA -0.329 55.587 56.100 -0.306 0.000 1.041 234 R CB 0.355 30.425 30.300 -0.384 0.000 1.115 234 R HN 0.045 nan 8.270 nan 0.000 0.559 235 L N 2.777 123.725 121.223 -0.459 0.000 2.628 235 L HA -0.123 4.215 4.340 -0.004 0.000 0.292 235 L C 0.550 177.313 176.870 -0.179 0.000 1.250 235 L CA 0.631 55.295 54.840 -0.292 0.000 0.892 235 L CB 0.082 42.175 42.059 0.056 0.000 1.138 235 L HN 0.230 nan 8.230 nan 0.000 0.502 236 D N 5.940 126.260 120.400 -0.133 0.000 2.372 236 D HA 0.049 4.686 4.640 -0.004 0.000 0.243 236 D C -1.464 174.551 176.300 -0.476 0.000 1.121 236 D CA -1.328 52.568 54.000 -0.173 0.000 0.898 236 D CB 1.612 42.381 40.800 -0.051 0.000 1.202 236 D HN 0.327 nan 8.370 nan 0.000 0.428 237 P HA -0.131 nan 4.420 nan 0.000 0.225 237 P C 1.072 177.988 177.300 -0.640 0.000 1.148 237 P CA 0.766 63.226 63.100 -1.066 0.000 0.779 237 P CB 0.094 31.521 31.700 -0.455 0.000 0.780 238 S N -0.267 115.239 115.700 -0.322 0.000 2.561 238 S HA -0.056 4.412 4.470 -0.004 0.000 0.225 238 S C 1.336 175.874 174.600 -0.102 0.000 0.977 238 S CA 0.311 58.419 58.200 -0.153 0.000 0.926 238 S CB -0.848 62.303 63.200 -0.082 0.000 0.769 238 S HN 0.366 nan 8.310 nan 0.000 0.533 239 E N -0.536 119.580 120.200 -0.140 0.000 2.538 239 E HA 0.172 4.520 4.350 -0.004 0.000 0.207 239 E C 0.304 176.971 176.600 0.110 0.000 1.002 239 E CA -0.430 55.972 56.400 0.004 0.000 0.952 239 E CB -0.446 29.293 29.700 0.065 0.000 1.031 239 E HN 0.642 nan 8.360 nan 0.000 0.476 240 Y N 1.340 121.655 120.300 0.024 0.000 2.639 240 Y HA -0.219 4.328 4.550 -0.004 0.000 0.289 240 Y C 2.520 178.430 175.900 0.017 0.000 1.155 240 Y CA 0.105 58.214 58.100 0.015 0.000 1.379 240 Y CB -0.112 38.352 38.460 0.007 0.000 0.967 240 Y HN 0.248 nan 8.280 nan 0.000 0.569 241 A N 0.584 123.508 122.820 0.173 0.000 2.019 241 A HA -0.183 4.135 4.320 -0.004 0.000 0.219 241 A C 1.566 179.199 177.584 0.082 0.000 1.164 241 A CA 1.458 53.557 52.037 0.102 0.000 0.644 241 A CB -0.391 18.652 19.000 0.071 0.000 0.805 241 A HN 0.505 nan 8.150 nan 0.000 0.449 242 N N -0.222 118.541 118.700 0.105 0.000 2.235 242 N HA 0.049 4.787 4.740 -0.004 0.000 0.209 242 N C 1.238 176.800 175.510 0.087 0.000 1.122 242 N CA 0.555 53.657 53.050 0.087 0.000 0.845 242 N CB 0.698 39.248 38.487 0.106 0.000 1.004 242 N HN 0.267 nan 8.380 nan 0.000 0.499 243 V N 1.794 121.757 119.914 0.082 0.000 2.282 243 V HA -0.227 3.891 4.120 -0.004 0.000 0.249 243 V C 1.208 177.316 176.094 0.025 0.000 1.057 243 V CA 1.778 64.103 62.300 0.042 0.000 1.032 243 V CB -0.243 31.560 31.823 -0.033 0.000 0.645 243 V HN 0.389 nan 8.190 nan 0.000 0.447 244 K N 0.834 121.242 120.400 0.014 0.000 2.126 244 K HA 0.554 4.872 4.320 -0.004 0.000 0.257 244 K C -0.071 176.542 176.600 0.021 0.000 1.007 244 K CA 0.001 56.294 56.287 0.010 0.000 0.928 244 K CB 1.216 33.713 32.500 -0.004 0.000 1.013 244 K HN 0.310 nan 8.250 nan 0.000 0.473 245 A N 2.362 125.200 122.820 0.030 0.000 2.524 245 A HA 0.001 4.318 4.320 -0.004 0.000 0.250 245 A C 0.363 177.941 177.584 -0.011 0.000 1.078 245 A CA -0.197 51.870 52.037 0.050 0.000 0.761 245 A CB 0.198 19.243 19.000 0.075 0.000 1.012 245 A HN 0.871 nan 8.150 nan 0.000 0.500 246 Q N 0.723 120.482 119.800 -0.069 0.000 2.398 246 Q HA 0.245 4.583 4.340 -0.004 0.000 0.204 246 Q C -1.033 174.644 176.000 -0.538 0.000 0.932 246 Q CA 1.012 56.592 55.803 -0.371 0.000 0.916 246 Q CB 0.226 28.580 28.738 -0.640 0.000 1.024 246 Q HN 0.737 nan 8.270 nan 0.000 0.504 247 F N -0.527 119.457 119.950 0.057 0.000 2.536 247 F HA 0.473 4.997 4.527 -0.004 0.000 0.322 247 F C -0.735 175.096 175.800 0.051 0.000 1.144 247 F CA -1.242 56.792 58.000 0.057 0.000 0.924 247 F CB 1.619 40.661 39.000 0.070 0.000 1.181 247 F HN -0.443 nan 8.300 nan 0.000 0.438 248 V N 4.767 124.795 119.914 0.190 0.000 2.326 248 V HA 0.259 4.377 4.120 -0.004 0.000 0.281 248 V C -0.412 175.750 176.094 0.113 0.000 1.015 248 V CA -0.683 61.691 62.300 0.123 0.000 0.823 248 V CB 1.560 33.425 31.823 0.070 0.000 1.009 248 V HN 0.566 nan 8.190 nan 0.000 0.436 249 L N 7.407 128.695 121.223 0.108 0.000 2.515 249 L HA 0.332 4.670 4.340 -0.004 0.000 0.281 249 L C 0.620 177.537 176.870 0.079 0.000 1.131 249 L CA 0.679 55.575 54.840 0.092 0.000 0.905 249 L CB -0.169 41.947 42.059 0.096 0.000 1.246 249 L HN 0.550 nan 8.230 nan 0.000 0.463 250 R N 3.322 123.865 120.500 0.071 0.000 2.500 250 R HA 0.494 4.832 4.340 -0.004 0.000 0.277 250 R C 1.344 177.687 176.300 0.072 0.000 1.026 250 R CA 0.071 56.208 56.100 0.063 0.000 1.058 250 R CB 0.895 31.225 30.300 0.050 0.000 1.078 250 R HN 0.742 nan 8.270 nan 0.000 0.509 251 A N 1.351 124.217 122.820 0.077 0.000 1.948 251 A HA -0.239 4.079 4.320 -0.004 0.000 0.220 251 A C 2.058 179.695 177.584 0.088 0.000 1.177 251 A CA 2.193 54.286 52.037 0.093 0.000 0.636 251 A CB -0.819 18.235 19.000 0.091 0.000 0.815 251 A HN 0.867 nan 8.150 nan 0.000 0.449 252 S N 1.581 117.319 115.700 0.064 0.000 2.359 252 S HA -0.249 4.219 4.470 -0.004 0.000 0.224 252 S C 1.305 175.950 174.600 0.074 0.000 1.035 252 S CA 1.601 59.832 58.200 0.052 0.000 1.018 252 S CB -1.097 62.111 63.200 0.013 0.000 0.876 252 S HN 0.764 nan 8.310 nan 0.000 0.448 253 D N 1.696 122.133 120.400 0.063 0.000 2.403 253 D HA -0.026 4.612 4.640 -0.004 0.000 0.227 253 D C 1.089 177.420 176.300 0.052 0.000 0.995 253 D CA 0.476 54.513 54.000 0.062 0.000 0.928 253 D CB -0.627 40.202 40.800 0.048 0.000 0.887 253 D HN 0.466 nan 8.370 nan 0.000 0.529 254 L N 0.214 121.474 121.223 0.061 0.000 2.737 254 L HA 0.137 4.474 4.340 -0.004 0.000 0.236 254 L C 1.685 178.598 176.870 0.071 0.000 1.219 254 L CA -0.184 54.657 54.840 0.001 0.000 1.021 254 L CB -0.550 41.526 42.059 0.029 0.000 1.291 254 L HN 0.291 nan 8.230 nan 0.000 0.470 255 H N 1.350 120.418 119.070 -0.004 0.000 2.470 255 H HA 0.004 4.559 4.556 -0.003 0.000 0.289 255 H C 0.180 175.505 175.328 -0.004 0.000 1.033 255 H CA 0.996 57.050 56.048 0.010 0.000 1.331 255 H CB 0.582 30.348 29.762 0.007 0.000 1.414 255 H HN 0.449 nan 8.280 nan 0.000 0.545 256 N N 0.334 118.954 118.700 -0.134 0.000 2.497 256 N HA 0.282 5.020 4.740 -0.004 0.000 0.284 256 N C -1.056 174.369 175.510 -0.141 0.000 1.459 256 N CA -0.114 52.817 53.050 -0.198 0.000 0.899 256 N CB 1.585 39.984 38.487 -0.146 0.000 1.316 256 N HN 0.208 nan 8.380 nan 0.000 0.500 257 A N 0.687 123.423 122.820 -0.141 0.000 2.327 257 A HA 0.287 4.604 4.320 -0.004 0.000 0.283 257 A C 0.436 177.945 177.584 -0.124 0.000 1.127 257 A CA -0.472 51.443 52.037 -0.204 0.000 0.810 257 A CB 0.578 19.305 19.000 -0.454 0.000 1.066 257 A HN 0.280 nan 8.150 nan 0.000 0.492 258 K N 1.867 122.193 120.400 -0.124 0.000 2.414 258 K HA 0.282 4.600 4.320 -0.004 0.000 0.272 258 K C 1.308 177.924 176.600 0.026 0.000 0.993 258 K CA 0.390 56.636 56.287 -0.067 0.000 0.964 258 K CB 0.611 33.054 32.500 -0.095 0.000 0.925 258 K HN 0.734 nan 8.250 nan 0.000 0.487 259 A N 3.924 126.763 122.820 0.032 0.000 1.892 259 A HA -0.247 4.070 4.320 -0.004 0.000 0.218 259 A C 1.579 179.192 177.584 0.048 0.000 1.188 259 A CA 2.089 54.161 52.037 0.058 0.000 0.631 259 A CB -0.732 18.266 19.000 -0.003 0.000 0.822 259 A HN 0.999 nan 8.150 nan 0.000 0.447 260 N N -0.855 117.842 118.700 -0.005 0.000 2.515 260 N HA -0.040 4.698 4.740 -0.004 0.000 0.185 260 N C 0.785 176.279 175.510 -0.026 0.000 1.109 260 N CA 0.300 53.322 53.050 -0.048 0.000 0.903 260 N CB -0.382 38.062 38.487 -0.073 0.000 0.969 260 N HN 0.407 nan 8.380 nan 0.000 0.450 261 M N 2.063 121.684 119.600 0.033 0.000 2.327 261 M HA 0.036 4.514 4.480 -0.004 0.000 0.353 261 M C -0.700 175.667 176.300 0.112 0.000 1.539 261 M CA 0.612 55.922 55.300 0.017 0.000 1.039 261 M CB 0.171 32.715 32.600 -0.094 0.000 1.967 261 M HN -0.027 nan 8.290 nan 0.000 0.459 262 K N 4.175 124.595 120.400 0.033 0.000 2.328 262 K HA 0.619 4.936 4.320 -0.004 0.000 0.246 262 K C -1.294 175.360 176.600 0.091 0.000 0.955 262 K CA -0.785 55.538 56.287 0.060 0.000 0.817 262 K CB 2.063 34.514 32.500 -0.082 0.000 1.208 262 K HN 0.516 nan 8.250 nan 0.000 0.432 263 V N 3.357 123.352 119.914 0.135 0.000 2.394 263 V HA 0.433 4.551 4.120 -0.004 0.000 0.282 263 V C 0.055 176.269 176.094 0.200 0.000 1.031 263 V CA -0.768 61.629 62.300 0.161 0.000 0.881 263 V CB 1.051 33.000 31.823 0.210 0.000 0.982 263 V HN 0.488 nan 8.190 nan 0.000 0.451 264 L N 4.365 125.689 121.223 0.168 0.000 2.319 264 L HA 0.742 5.080 4.340 -0.004 0.000 0.267 264 L C -0.559 176.288 176.870 -0.039 0.000 1.011 264 L CA -0.719 54.191 54.840 0.118 0.000 0.818 264 L CB 1.959 44.087 42.059 0.114 0.000 1.316 264 L HN 0.619 nan 8.230 nan 0.000 0.432 265 H N 2.207 121.150 119.070 -0.212 0.000 3.163 265 H HA 0.142 4.696 4.556 -0.004 0.000 0.322 265 H C -2.514 172.683 175.328 -0.219 0.000 1.047 265 H CA -0.963 54.892 56.048 -0.323 0.000 1.418 265 H CB 3.025 32.642 29.762 -0.241 0.000 2.016 265 H HN 0.279 nan 8.280 nan 0.000 0.454 266 P HA -0.030 nan 4.420 nan 0.000 0.220 266 P C 0.036 177.438 177.300 0.169 0.000 1.148 266 P CA 0.517 63.644 63.100 0.045 0.000 0.803 266 P CB 1.255 32.990 31.700 0.058 0.000 0.782 267 L N -3.439 118.006 121.223 0.369 0.000 0.584 267 L HA -0.166 4.172 4.340 -0.004 0.000 0.356 267 L C 0.307 177.292 176.870 0.191 0.000 0.953 267 L CA -0.112 54.890 54.840 0.270 0.000 1.223 267 L CB -1.733 40.396 42.059 0.117 0.000 0.011 267 L HN 0.094 nan 8.230 nan 0.000 0.091 268 A N 1.312 124.217 122.820 0.141 0.000 2.332 268 A HA 0.657 4.975 4.320 -0.004 0.000 0.258 268 A C 0.112 177.735 177.584 0.066 0.000 1.087 268 A CA 0.185 52.268 52.037 0.076 0.000 0.802 268 A CB 0.659 19.690 19.000 0.052 0.000 1.042 268 A HN 0.693 nan 8.150 nan 0.000 0.489 269 R N 0.615 121.014 120.500 -0.168 0.000 2.598 269 R HA 0.639 4.976 4.340 -0.004 0.000 0.279 269 R C -0.560 175.664 176.300 -0.127 0.000 0.984 269 R CA -0.675 55.237 56.100 -0.314 0.000 0.999 269 R CB 1.035 30.871 30.300 -0.774 0.000 1.114 269 R HN 0.287 nan 8.270 nan 0.000 0.493 270 V N 0.375 120.251 119.914 -0.063 0.000 3.903 270 V HA 0.035 4.153 4.120 -0.004 0.000 0.195 270 V C 0.875 176.945 176.094 -0.042 0.000 1.139 270 V CA 0.713 62.994 62.300 -0.031 0.000 1.431 270 V CB 0.033 31.859 31.823 0.005 0.000 1.678 270 V HN 1.032 nan 8.190 nan 0.000 0.469 271 D N 0.096 120.487 120.400 -0.015 0.000 2.469 271 D HA -0.050 4.588 4.640 -0.004 0.000 0.213 271 D C 1.465 177.767 176.300 0.004 0.000 1.135 271 D CA 0.430 54.423 54.000 -0.011 0.000 0.834 271 D CB -0.066 40.734 40.800 -0.001 0.000 1.009 271 D HN 0.650 nan 8.370 nan 0.000 0.507 272 E N 1.295 121.507 120.200 0.020 0.000 2.268 272 E HA -0.080 4.267 4.350 -0.004 0.000 0.195 272 E C 0.670 177.292 176.600 0.036 0.000 0.995 272 E CA 0.406 56.845 56.400 0.064 0.000 0.836 272 E CB 0.219 29.999 29.700 0.133 0.000 0.763 272 E HN 0.368 nan 8.360 nan 0.000 0.491 273 I N 1.793 122.333 120.570 -0.049 0.000 2.448 273 I HA 0.311 4.479 4.170 -0.004 0.000 0.281 273 I C -0.180 175.898 176.117 -0.064 0.000 1.027 273 I CA -0.938 60.318 61.300 -0.073 0.000 1.111 273 I CB 1.658 39.515 38.000 -0.238 0.000 1.236 273 I HN -0.019 nan 8.210 nan 0.000 0.452 274 A N 3.787 126.607 122.820 0.001 0.000 2.498 274 A HA 0.190 4.508 4.320 -0.004 0.000 0.239 274 A C 1.510 179.111 177.584 0.027 0.000 1.068 274 A CA 0.244 52.290 52.037 0.015 0.000 0.766 274 A CB 0.151 19.172 19.000 0.035 0.000 1.003 274 A HN 0.867 nan 8.150 nan 0.000 0.497 275 T N -0.808 113.764 114.554 0.029 0.000 3.025 275 T HA -0.150 4.198 4.350 -0.004 0.000 0.270 275 T C 0.870 175.623 174.700 0.088 0.000 1.126 275 T CA 1.449 63.583 62.100 0.058 0.000 1.105 275 T CB -0.413 68.484 68.868 0.048 0.000 0.884 275 T HN 0.791 nan 8.240 nan 0.000 0.522 276 D N 1.221 121.668 120.400 0.077 0.000 2.289 276 D HA -0.021 4.617 4.640 -0.004 0.000 0.207 276 D C 1.891 178.255 176.300 0.106 0.000 0.966 276 D CA 0.171 54.220 54.000 0.081 0.000 0.868 276 D CB -0.755 40.082 40.800 0.062 0.000 0.943 276 D HN 0.407 nan 8.370 nan 0.000 0.514 277 V N 1.328 121.319 119.914 0.129 0.000 2.490 277 V HA -0.206 3.912 4.120 -0.004 0.000 0.250 277 V C 1.496 177.709 176.094 0.199 0.000 1.061 277 V CA 1.832 64.233 62.300 0.169 0.000 1.064 277 V CB -0.653 31.288 31.823 0.197 0.000 0.670 277 V HN 0.063 nan 8.190 nan 0.000 0.461 278 D N 0.354 120.894 120.400 0.233 0.000 2.315 278 D HA -0.158 4.480 4.640 -0.004 0.000 0.211 278 D C 1.977 178.355 176.300 0.131 0.000 0.977 278 D CA 1.167 55.311 54.000 0.241 0.000 0.894 278 D CB -0.149 40.808 40.800 0.261 0.000 0.910 278 D HN 0.475 nan 8.370 nan 0.000 0.490 279 K N -0.332 120.132 120.400 0.106 0.000 2.353 279 K HA 0.074 4.392 4.320 -0.004 0.000 0.195 279 K C 0.502 177.136 176.600 0.055 0.000 1.031 279 K CA 0.053 56.383 56.287 0.070 0.000 1.079 279 K CB 0.768 33.305 32.500 0.062 0.000 0.857 279 K HN 0.144 nan 8.250 nan 0.000 0.535 280 T N -0.295 114.302 114.554 0.072 0.000 2.889 280 T HA 0.170 4.518 4.350 -0.004 0.000 0.291 280 T C -1.673 173.023 174.700 -0.007 0.000 0.995 280 T CA -1.843 60.290 62.100 0.055 0.000 1.092 280 T CB 1.276 70.234 68.868 0.150 0.000 0.954 280 T HN -0.146 nan 8.240 nan 0.000 0.506 281 P HA -0.139 nan 4.420 nan 0.000 0.229 281 P C 0.882 178.083 177.300 -0.165 0.000 1.150 281 P CA 1.009 64.017 63.100 -0.154 0.000 0.765 281 P CB -0.047 31.518 31.700 -0.224 0.000 0.783 282 H N 0.226 119.323 119.070 0.045 0.000 2.448 282 H HA 0.210 4.763 4.556 -0.004 0.000 0.292 282 H C 1.048 176.402 175.328 0.044 0.000 1.035 282 H CA 0.304 56.369 56.048 0.028 0.000 1.349 282 H CB -0.475 29.298 29.762 0.020 0.000 1.425 282 H HN 0.092 nan 8.280 nan 0.000 0.539 283 A N 1.487 124.366 122.820 0.099 0.000 2.526 283 A HA -0.101 4.217 4.320 -0.004 0.000 0.267 283 A C 0.359 177.825 177.584 -0.196 0.000 1.095 283 A CA 0.201 52.112 52.037 -0.209 0.000 0.775 283 A CB -0.694 18.132 19.000 -0.291 0.000 1.036 283 A HN 0.700 nan 8.150 nan 0.000 0.510 284 W N 4.104 125.088 121.300 -0.527 0.000 2.252 284 W HA 0.102 4.761 4.660 -0.002 0.000 0.338 284 W C 0.183 176.541 176.519 -0.268 0.000 0.914 284 W CA -0.059 57.105 57.345 -0.302 0.000 1.754 284 W CB 0.225 29.621 29.460 -0.107 0.000 1.135 284 W HN 1.059 nan 8.180 nan 0.000 0.531 285 Y N -1.184 119.085 120.300 -0.052 0.000 2.128 285 Y HA -0.198 4.350 4.550 -0.004 0.000 0.284 285 Y C 1.838 177.597 175.900 -0.236 0.000 1.154 285 Y CA 1.353 59.332 58.100 -0.202 0.000 1.149 285 Y CB -1.706 36.520 38.460 -0.390 0.000 0.976 285 Y HN -0.228 nan 8.280 nan 0.000 0.505 286 F N 0.403 120.382 119.950 0.047 0.000 2.325 286 F HA -0.078 4.446 4.527 -0.004 0.000 0.299 286 F C 2.248 177.950 175.800 -0.163 0.000 1.090 286 F CA 0.754 58.739 58.000 -0.026 0.000 1.392 286 F CB -0.888 38.096 39.000 -0.027 0.000 1.053 286 F HN 0.065 nan 8.300 nan 0.000 0.521 287 Q N -0.040 119.609 119.800 -0.252 0.000 2.083 287 Q HA -0.183 4.155 4.340 -0.004 0.000 0.198 287 Q C 2.283 178.219 176.000 -0.108 0.000 0.969 287 Q CA 1.389 56.922 55.803 -0.451 0.000 0.838 287 Q CB -0.443 27.386 28.738 -1.516 0.000 0.900 287 Q HN 0.476 nan 8.270 nan 0.000 0.436 288 Q N -0.047 119.746 119.800 -0.010 0.000 2.014 288 Q HA -0.279 4.059 4.340 -0.004 0.000 0.207 288 Q C 1.927 178.010 176.000 0.138 0.000 0.993 288 Q CA 1.892 57.801 55.803 0.177 0.000 0.850 288 Q CB -0.326 28.529 28.738 0.196 0.000 0.916 288 Q HN 0.410 nan 8.270 nan 0.000 0.417 289 A N 0.525 123.417 122.820 0.120 0.000 1.869 289 A HA -0.239 4.079 4.320 -0.004 0.000 0.218 289 A C 2.345 179.952 177.584 0.037 0.000 1.203 289 A CA 2.178 54.278 52.037 0.106 0.000 0.638 289 A CB -1.842 17.268 19.000 0.183 0.000 0.831 289 A HN 0.675 nan 8.150 nan 0.000 0.450 290 G N -0.714 108.104 108.800 0.031 0.000 2.475 290 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.220 290 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.220 290 G C 1.359 176.190 174.900 -0.115 0.000 1.125 290 G CA 1.208 46.284 45.100 -0.039 0.000 0.755 290 G HN 0.753 nan 8.290 nan 0.000 0.565 291 N N 0.341 119.078 118.700 0.063 0.000 2.381 291 N HA -0.040 4.698 4.740 -0.004 0.000 0.182 291 N C 2.354 177.781 175.510 -0.137 0.000 1.025 291 N CA 0.393 53.535 53.050 0.153 0.000 0.888 291 N CB -0.150 38.608 38.487 0.451 0.000 0.965 291 N HN 0.340 nan 8.380 nan 0.000 0.438 292 G N 1.663 110.377 108.800 -0.143 0.000 2.475 292 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.220 292 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.220 292 G C 1.360 176.061 174.900 -0.333 0.000 1.125 292 G CA 0.479 45.462 45.100 -0.196 0.000 0.755 292 G HN 0.184 nan 8.290 nan 0.000 0.565 293 I N 0.407 120.674 120.570 -0.505 0.000 2.226 293 I HA -0.076 4.092 4.170 -0.004 0.000 0.245 293 I C 2.466 178.276 176.117 -0.512 0.000 1.100 293 I CA 0.935 61.894 61.300 -0.568 0.000 1.374 293 I CB -1.169 36.358 38.000 -0.789 0.000 1.057 293 I HN 0.117 nan 8.210 nan 0.000 0.413 294 F N 1.177 120.992 119.950 -0.225 0.000 2.149 294 F HA 0.052 4.577 4.527 -0.004 0.000 0.294 294 F C 2.686 178.266 175.800 -0.368 0.000 1.095 294 F CA 0.880 58.686 58.000 -0.324 0.000 1.276 294 F CB -1.583 37.109 39.000 -0.513 0.000 1.023 294 F HN -0.028 nan 8.300 nan 0.000 0.480 295 A N 0.596 123.244 122.820 -0.287 0.000 1.933 295 A HA -0.167 4.151 4.320 -0.004 0.000 0.218 295 A C 2.316 179.816 177.584 -0.140 0.000 1.175 295 A CA 1.547 53.464 52.037 -0.201 0.000 0.628 295 A CB -0.688 18.228 19.000 -0.140 0.000 0.814 295 A HN 0.336 nan 8.150 nan 0.000 0.444 296 R N -0.808 119.563 120.500 -0.216 0.000 2.073 296 R HA -0.090 4.247 4.340 -0.004 0.000 0.229 296 R C 2.447 178.699 176.300 -0.081 0.000 1.120 296 R CA 1.442 57.388 56.100 -0.257 0.000 0.967 296 R CB -0.332 29.641 30.300 -0.544 0.000 0.862 296 R HN 0.655 nan 8.270 nan 0.000 0.436 297 Q N 0.344 120.110 119.800 -0.057 0.000 2.084 297 Q HA -0.132 4.206 4.340 -0.004 0.000 0.202 297 Q C 2.251 178.279 176.000 0.046 0.000 0.978 297 Q CA 1.588 57.404 55.803 0.021 0.000 0.844 297 Q CB -0.155 28.607 28.738 0.039 0.000 0.898 297 Q HN 0.372 nan 8.270 nan 0.000 0.426 298 A N 0.838 123.674 122.820 0.027 0.000 1.851 298 A HA -0.225 4.093 4.320 -0.004 0.000 0.216 298 A C 2.040 179.665 177.584 0.068 0.000 1.195 298 A CA 1.437 53.502 52.037 0.047 0.000 0.622 298 A CB -0.888 18.130 19.000 0.030 0.000 0.831 298 A HN 0.355 nan 8.150 nan 0.000 0.444 299 L N -0.347 120.915 121.223 0.065 0.000 2.043 299 L HA -0.154 4.184 4.340 -0.004 0.000 0.212 299 L C 2.342 179.287 176.870 0.124 0.000 1.075 299 L CA 1.741 56.641 54.840 0.101 0.000 0.752 299 L CB -0.396 41.733 42.059 0.117 0.000 0.891 299 L HN 0.435 nan 8.230 nan 0.000 0.432 300 L N -1.392 119.914 121.223 0.139 0.000 2.291 300 L HA -0.092 4.246 4.340 -0.004 0.000 0.214 300 L C 2.478 179.414 176.870 0.110 0.000 1.120 300 L CA 0.782 55.704 54.840 0.137 0.000 0.799 300 L CB -0.713 41.441 42.059 0.158 0.000 0.925 300 L HN 0.315 nan 8.230 nan 0.000 0.446 301 A N -0.161 122.721 122.820 0.103 0.000 1.970 301 A HA -0.019 4.298 4.320 -0.004 0.000 0.216 301 A C 2.192 179.847 177.584 0.119 0.000 1.170 301 A CA 0.872 52.969 52.037 0.100 0.000 0.645 301 A CB -0.318 18.732 19.000 0.083 0.000 0.816 301 A HN 0.340 nan 8.150 nan 0.000 0.447 302 L N -0.654 120.640 121.223 0.118 0.000 2.179 302 L HA -0.058 4.280 4.340 -0.004 0.000 0.208 302 L C 2.188 179.167 176.870 0.182 0.000 1.096 302 L CA 0.592 55.514 54.840 0.136 0.000 0.779 302 L CB -0.148 41.977 42.059 0.111 0.000 0.922 302 L HN 0.237 nan 8.230 nan 0.000 0.443 303 V N -0.434 119.559 119.914 0.132 0.000 2.725 303 V HA -0.096 4.022 4.120 -0.004 0.000 0.247 303 V C 1.881 177.979 176.094 0.007 0.000 1.058 303 V CA 0.977 63.313 62.300 0.060 0.000 1.080 303 V CB 0.087 31.927 31.823 0.028 0.000 0.713 303 V HN 0.337 nan 8.190 nan 0.000 0.465 304 L N -0.499 120.782 121.223 0.097 0.000 2.640 304 L HA 0.307 4.644 4.340 -0.004 0.000 0.230 304 L C 0.672 177.716 176.870 0.291 0.000 1.123 304 L CA 0.285 55.189 54.840 0.108 0.000 0.900 304 L CB 0.066 42.169 42.059 0.072 0.000 1.146 304 L HN 0.259 nan 8.230 nan 0.000 0.484 305 N N 0.710 119.622 118.700 0.353 0.000 2.448 305 N HA 0.157 4.895 4.740 -0.004 0.000 0.279 305 N C 0.630 176.171 175.510 0.051 0.000 1.025 305 N CA -0.217 52.974 53.050 0.235 0.000 0.898 305 N CB 1.888 40.444 38.487 0.115 0.000 1.303 305 N HN 0.025 nan 8.380 nan 0.000 0.495 306 R N 1.609 121.911 120.500 -0.330 0.000 2.119 306 R HA -0.114 4.223 4.340 -0.004 0.000 0.246 306 R C -0.555 175.487 176.300 -0.429 0.000 1.146 306 R CA 1.437 56.961 56.100 -0.960 0.000 0.962 306 R CB 0.169 30.050 30.300 -0.699 0.000 0.863 306 R HN 0.581 nan 8.270 nan 0.000 0.442 307 D N 0.969 121.250 120.400 -0.198 0.000 2.217 307 D HA 0.063 4.701 4.640 -0.004 0.000 0.243 307 D C -0.377 175.898 176.300 -0.042 0.000 1.054 307 D CA -0.441 53.496 54.000 -0.104 0.000 0.838 307 D CB 1.384 42.140 40.800 -0.073 0.000 1.162 307 D HN 0.033 nan 8.370 nan 0.000 0.472 308 L N 3.736 124.945 121.223 -0.024 0.000 2.737 308 L HA -0.068 4.269 4.340 -0.004 0.000 0.279 308 L C 0.057 176.935 176.870 0.014 0.000 1.200 308 L CA 0.333 55.177 54.840 0.007 0.000 0.952 308 L CB -0.203 41.863 42.059 0.012 0.000 1.240 308 L HN 0.189 nan 8.230 nan 0.000 0.486 309 V N 6.269 126.199 119.914 0.028 0.000 2.493 309 V HA 0.176 4.294 4.120 -0.004 0.000 0.292 309 V C 0.475 176.588 176.094 0.031 0.000 1.016 309 V CA -0.495 61.824 62.300 0.032 0.000 1.097 309 V CB 0.254 32.104 31.823 0.045 0.000 0.947 309 V HN 0.701 nan 8.190 nan 0.000 0.479 310 L N 0.000 121.238 121.223 0.026 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 310 L CA 0.000 54.854 54.840 0.024 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