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 1xjw_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTATLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 N N 2.286 120.994 118.700 0.012 0.000 2.445 2 N HA 0.586 5.326 4.740 -0.000 0.000 0.264 2 N C -1.977 173.586 175.510 0.089 0.000 1.227 2 N CA -1.298 51.782 53.050 0.050 0.000 0.963 2 N CB 0.486 39.005 38.487 0.054 0.000 1.188 2 N HN 0.166 nan 8.380 nan 0.000 0.491 3 P HA -0.157 nan 4.420 nan 0.000 0.217 3 P C 0.713 178.056 177.300 0.071 0.000 1.151 3 P CA 1.318 64.455 63.100 0.061 0.000 0.849 3 P CB 0.131 31.858 31.700 0.046 0.000 0.787 4 L N -3.857 117.416 121.223 0.083 0.000 2.558 4 L HA 0.054 4.394 4.340 -0.000 0.000 0.225 4 L C 0.878 177.798 176.870 0.084 0.000 1.128 4 L CA -0.486 54.397 54.840 0.072 0.000 0.868 4 L CB -0.727 41.375 42.059 0.072 0.000 1.006 4 L HN -0.028 nan 8.230 nan 0.000 0.454 5 Y N 3.166 123.465 120.300 -0.001 0.000 2.852 5 Y HA -0.178 4.372 4.550 -0.000 0.000 0.343 5 Y C 1.099 176.981 175.900 -0.030 0.000 1.280 5 Y CA 0.080 58.175 58.100 -0.008 0.000 1.604 5 Y CB 0.030 38.487 38.460 -0.005 0.000 1.216 5 Y HN 0.225 nan 8.280 nan 0.000 0.541 6 Q N 1.413 120.884 119.800 -0.548 0.000 2.362 6 Q HA -0.271 4.069 4.340 -0.000 0.000 0.220 6 Q C -0.174 175.609 176.000 -0.361 0.000 0.713 6 Q CA 1.225 56.704 55.803 -0.540 0.000 1.345 6 Q CB -1.019 27.267 28.738 -0.753 0.000 1.570 6 Q HN 0.636 nan 8.270 nan 0.000 0.701 7 K N 1.172 121.438 120.400 -0.223 0.000 2.168 7 K HA 0.258 4.578 4.320 -0.000 0.000 0.258 7 K C 0.325 176.825 176.600 -0.168 0.000 1.010 7 K CA -0.165 56.010 56.287 -0.186 0.000 0.929 7 K CB 0.351 32.819 32.500 -0.055 0.000 0.998 7 K HN 0.119 nan 8.250 nan 0.000 0.479 8 H N 1.588 120.644 119.070 -0.023 0.000 2.502 8 H HA 0.240 4.796 4.556 -0.000 0.000 0.327 8 H C 0.013 175.346 175.328 0.009 0.000 1.099 8 H CA -0.396 55.643 56.048 -0.014 0.000 1.323 8 H CB 0.895 30.645 29.762 -0.020 0.000 1.450 8 H HN 0.187 nan 8.280 nan 0.000 0.502 9 I N 5.463 126.125 120.570 0.153 0.000 2.361 9 I HA 0.010 4.180 4.170 -0.000 0.000 0.282 9 I C 0.854 177.033 176.117 0.103 0.000 1.075 9 I CA -0.114 61.258 61.300 0.119 0.000 1.205 9 I CB 0.202 38.279 38.000 0.128 0.000 1.406 9 I HN 0.479 nan 8.210 nan 0.000 0.481 10 I N 2.027 122.647 120.570 0.083 0.000 3.136 10 I HA 0.134 4.304 4.170 -0.000 0.000 0.262 10 I C 1.020 177.174 176.117 0.062 0.000 1.132 10 I CA 0.757 62.087 61.300 0.050 0.000 1.450 10 I CB -0.082 37.924 38.000 0.010 0.000 1.315 10 I HN 0.413 nan 8.210 nan 0.000 0.460 11 S N 0.749 116.487 115.700 0.063 0.000 2.547 11 S HA 0.447 4.917 4.470 -0.000 0.000 0.281 11 S C 0.836 175.482 174.600 0.077 0.000 1.118 11 S CA -0.575 57.667 58.200 0.070 0.000 0.947 11 S CB 1.288 64.513 63.200 0.043 0.000 1.053 11 S HN 0.058 nan 8.310 nan 0.000 0.482 12 I N 3.864 124.490 120.570 0.093 0.000 2.423 12 I HA -0.134 4.036 4.170 -0.000 0.000 0.254 12 I C 2.344 178.503 176.117 0.070 0.000 1.151 12 I CA 1.132 62.486 61.300 0.091 0.000 1.421 12 I CB -1.059 37.002 38.000 0.102 0.000 1.079 12 I HN 0.744 nan 8.210 nan 0.000 0.431 13 N N 1.055 119.791 118.700 0.060 0.000 2.519 13 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 13 N C 0.831 176.359 175.510 0.031 0.000 1.062 13 N CA 0.933 54.008 53.050 0.042 0.000 0.910 13 N CB 0.119 38.626 38.487 0.034 0.000 0.958 13 N HN 0.392 nan 8.380 nan 0.000 0.445 14 D N -0.131 120.291 120.400 0.037 0.000 2.379 14 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 14 D C 0.306 176.627 176.300 0.034 0.000 1.065 14 D CA 0.036 54.054 54.000 0.031 0.000 0.848 14 D CB 0.964 41.785 40.800 0.035 0.000 0.949 14 D HN 0.265 nan 8.370 nan 0.000 0.509 15 L N 0.922 122.171 121.223 0.042 0.000 2.343 15 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 15 L C 0.989 177.874 176.870 0.025 0.000 1.056 15 L CA -0.615 54.251 54.840 0.042 0.000 0.804 15 L CB 1.684 43.781 42.059 0.063 0.000 1.203 15 L HN -0.136 nan 8.230 nan 0.000 0.440 16 S N 1.307 117.014 115.700 0.012 0.000 2.738 16 S HA 0.346 4.816 4.470 -0.000 0.000 0.284 16 S C 0.875 175.449 174.600 -0.044 0.000 1.146 16 S CA -0.664 57.525 58.200 -0.019 0.000 0.997 16 S CB 1.530 64.717 63.200 -0.021 0.000 1.081 16 S HN 0.706 nan 8.310 nan 0.000 0.553 17 R N 0.085 120.514 120.500 -0.118 0.000 2.092 17 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 17 R C 0.985 177.218 176.300 -0.112 0.000 1.119 17 R CA 1.868 57.824 56.100 -0.241 0.000 0.970 17 R CB -0.550 29.518 30.300 -0.388 0.000 0.864 17 R HN 0.733 nan 8.270 nan 0.000 0.440 18 D N 0.515 120.881 120.400 -0.056 0.000 2.149 18 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 18 D C 1.244 177.563 176.300 0.031 0.000 0.972 18 D CA 0.932 54.929 54.000 -0.004 0.000 0.835 18 D CB -0.181 40.617 40.800 -0.004 0.000 0.966 18 D HN 0.300 nan 8.370 nan 0.000 0.476 19 D N 0.887 121.305 120.400 0.030 0.000 2.097 19 D HA -0.088 4.551 4.640 -0.000 0.000 0.195 19 D C 2.466 178.813 176.300 0.079 0.000 0.989 19 D CA 0.437 54.469 54.000 0.052 0.000 0.827 19 D CB -0.136 40.693 40.800 0.048 0.000 0.966 19 D HN 0.234 nan 8.370 nan 0.000 0.456 20 L N 0.733 122.013 121.223 0.095 0.000 2.017 20 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 20 L C 2.131 179.107 176.870 0.177 0.000 1.073 20 L CA 1.139 56.072 54.840 0.155 0.000 0.745 20 L CB -0.556 41.639 42.059 0.227 0.000 0.894 20 L HN 0.016 nan 8.230 nan 0.000 0.432 21 N N -0.305 118.499 118.700 0.173 0.000 2.223 21 N HA -0.215 4.525 4.740 -0.000 0.000 0.185 21 N C 1.736 177.322 175.510 0.127 0.000 1.016 21 N CA 0.653 53.808 53.050 0.174 0.000 0.863 21 N CB -0.027 38.550 38.487 0.150 0.000 0.983 21 N HN 0.126 nan 8.380 nan 0.000 0.429 22 L N 0.597 121.878 121.223 0.097 0.000 2.093 22 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 22 L C 1.803 178.720 176.870 0.079 0.000 1.085 22 L CA 1.300 56.187 54.840 0.079 0.000 0.755 22 L CB -0.329 41.769 42.059 0.064 0.000 0.904 22 L HN -0.024 nan 8.230 nan 0.000 0.435 23 V N -0.554 119.412 119.914 0.086 0.000 2.427 23 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 23 V C 2.497 178.628 176.094 0.062 0.000 1.051 23 V CA 1.706 64.047 62.300 0.068 0.000 1.048 23 V CB -0.495 31.373 31.823 0.074 0.000 0.666 23 V HN 0.400 nan 8.190 nan 0.000 0.456 24 L N 0.082 121.380 121.223 0.125 0.000 2.056 24 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 24 L C 2.777 179.763 176.870 0.194 0.000 1.078 24 L CA 1.481 56.445 54.840 0.207 0.000 0.749 24 L CB -0.873 41.349 42.059 0.272 0.000 0.901 24 L HN 0.358 nan 8.230 nan 0.000 0.433 25 A N 0.025 122.929 122.820 0.140 0.000 1.877 25 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 25 A C 2.377 180.008 177.584 0.079 0.000 1.186 25 A CA 2.415 54.520 52.037 0.113 0.000 0.620 25 A CB -0.973 18.079 19.000 0.086 0.000 0.822 25 A HN 0.382 nan 8.150 nan 0.000 0.443 26 T N 0.467 115.052 114.554 0.052 0.000 2.708 26 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 26 T C 2.225 176.919 174.700 -0.011 0.000 1.037 26 T CA 1.682 63.797 62.100 0.025 0.000 1.146 26 T CB -0.555 68.328 68.868 0.025 0.000 0.865 26 T HN 0.618 nan 8.240 nan 0.000 0.435 27 A N 1.615 124.389 122.820 -0.076 0.000 1.917 27 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 27 A C 2.668 180.141 177.584 -0.185 0.000 1.182 27 A CA 2.030 53.912 52.037 -0.258 0.000 0.633 27 A CB -1.191 17.393 19.000 -0.693 0.000 0.819 27 A HN 0.530 nan 8.150 nan 0.000 0.448 28 A N -0.324 122.526 122.820 0.050 0.000 1.908 28 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 28 A C 2.138 179.744 177.584 0.037 0.000 1.181 28 A CA 1.906 54.050 52.037 0.178 0.000 0.627 28 A CB -0.431 18.699 19.000 0.216 0.000 0.818 28 A HN 0.572 nan 8.150 nan 0.000 0.445 29 K N -0.488 119.925 120.400 0.022 0.000 2.025 29 K HA 0.020 4.340 4.320 -0.000 0.000 0.207 29 K C 1.874 178.469 176.600 -0.008 0.000 1.049 29 K CA 1.318 57.610 56.287 0.008 0.000 0.933 29 K CB -0.383 32.128 32.500 0.018 0.000 0.714 29 K HN 0.443 nan 8.250 nan 0.000 0.438 30 L N 1.225 122.446 121.223 -0.003 0.000 2.131 30 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 30 L C 2.526 179.398 176.870 0.003 0.000 1.092 30 L CA 1.122 55.979 54.840 0.028 0.000 0.759 30 L CB -0.292 41.808 42.059 0.069 0.000 0.903 30 L HN 0.176 nan 8.230 nan 0.000 0.435 31 K N 0.209 120.506 120.400 -0.171 0.000 2.283 31 K HA -0.120 4.199 4.320 -0.000 0.000 0.202 31 K C 1.734 178.161 176.600 -0.289 0.000 1.048 31 K CA 1.213 57.147 56.287 -0.589 0.000 0.948 31 K CB 0.096 32.061 32.500 -0.892 0.000 0.742 31 K HN 0.300 nan 8.250 nan 0.000 0.458 32 A N -0.030 122.713 122.820 -0.129 0.000 2.259 32 A HA 0.127 4.447 4.320 -0.000 0.000 0.213 32 A C 0.334 177.905 177.584 -0.021 0.000 1.209 32 A CA -0.061 51.938 52.037 -0.065 0.000 0.910 32 A CB 0.282 19.256 19.000 -0.044 0.000 0.946 32 A HN 0.302 nan 8.150 nan 0.000 0.497 33 N N 0.542 119.237 118.700 -0.008 0.000 2.750 33 N HA 0.359 5.099 4.740 -0.000 0.000 0.253 33 N C -3.330 172.195 175.510 0.025 0.000 1.408 33 N CA -1.575 51.481 53.050 0.010 0.000 0.780 33 N CB 0.972 39.464 38.487 0.008 0.000 1.191 33 N HN -0.096 nan 8.380 nan 0.000 0.511 34 P HA -0.012 nan 4.420 nan 0.000 0.264 34 P C -0.778 176.546 177.300 0.041 0.000 1.179 34 P CA 0.334 63.467 63.100 0.055 0.000 0.763 34 P CB 0.499 32.235 31.700 0.061 0.000 0.806 35 Q N 3.954 123.780 119.800 0.043 0.000 2.851 35 Q HA 0.158 4.498 4.340 -0.000 0.000 0.331 35 Q C -1.636 174.381 176.000 0.028 0.000 0.979 35 Q CA -1.598 54.224 55.803 0.031 0.000 0.955 35 Q CB 0.860 29.615 28.738 0.029 0.000 1.298 35 Q HN 0.417 nan 8.270 nan 0.000 0.432 36 P HA -0.188 nan 4.420 nan 0.000 0.219 36 P C 0.301 177.608 177.300 0.012 0.000 1.145 36 P CA 1.375 64.490 63.100 0.024 0.000 0.813 36 P CB 0.609 32.322 31.700 0.021 0.000 0.771 37 E N -2.255 117.945 120.200 0.001 0.000 2.630 37 E HA 0.108 4.458 4.350 -0.000 0.000 0.218 37 E C 1.404 177.991 176.600 -0.022 0.000 0.977 37 E CA -0.337 56.050 56.400 -0.022 0.000 1.038 37 E CB -0.523 29.153 29.700 -0.039 0.000 1.051 37 E HN -0.081 nan 8.360 nan 0.000 0.487 38 L N 0.360 121.584 121.223 0.000 0.000 2.151 38 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 38 L C 0.792 177.669 176.870 0.012 0.000 1.084 38 L CA 1.866 56.712 54.840 0.009 0.000 0.764 38 L CB 0.065 42.138 42.059 0.023 0.000 0.891 38 L HN 0.217 nan 8.230 nan 0.000 0.435 39 L N -0.833 120.394 121.223 0.007 0.000 3.218 39 L HA 0.194 4.534 4.340 -0.000 0.000 0.279 39 L C 0.424 177.291 176.870 -0.005 0.000 1.287 39 L CA -0.348 54.501 54.840 0.016 0.000 1.024 39 L CB 0.010 42.087 42.059 0.029 0.000 1.409 39 L HN 0.012 nan 8.230 nan 0.000 0.580 40 K N 0.781 121.141 120.400 -0.066 0.000 2.451 40 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 40 K C 0.156 176.672 176.600 -0.140 0.000 1.020 40 K CA 0.598 56.778 56.287 -0.178 0.000 1.008 40 K CB 0.103 32.397 32.500 -0.343 0.000 0.917 40 K HN 0.355 nan 8.250 nan 0.000 0.478 41 H N 0.107 119.196 119.070 0.032 0.000 3.628 41 H HA -0.132 4.424 4.556 -0.000 0.000 0.173 41 H C -0.507 174.839 175.328 0.030 0.000 0.941 41 H CA 0.441 56.506 56.048 0.030 0.000 1.224 41 H CB -0.476 29.303 29.762 0.028 0.000 0.992 41 H HN 0.448 nan 8.280 nan 0.000 0.383 42 K N 1.507 121.986 120.400 0.131 0.000 2.110 42 K HA 0.609 4.929 4.320 -0.000 0.000 0.263 42 K C -0.015 176.623 176.600 0.062 0.000 0.975 42 K CA -0.593 55.746 56.287 0.086 0.000 0.895 42 K CB 2.460 34.998 32.500 0.064 0.000 1.060 42 K HN -0.026 nan 8.250 nan 0.000 0.448 43 V N 3.976 123.920 119.914 0.050 0.000 2.531 43 V HA 0.475 4.595 4.120 -0.000 0.000 0.301 43 V C -0.072 176.034 176.094 0.021 0.000 1.034 43 V CA -0.814 61.508 62.300 0.036 0.000 0.865 43 V CB 1.524 33.375 31.823 0.047 0.000 0.995 43 V HN 0.576 nan 8.190 nan 0.000 0.424 44 I N 3.444 124.011 120.570 -0.005 0.000 2.474 44 I HA 0.718 4.888 4.170 -0.000 0.000 0.294 44 I C 0.401 176.493 176.117 -0.041 0.000 1.005 44 I CA -0.732 60.553 61.300 -0.026 0.000 1.113 44 I CB 2.048 40.021 38.000 -0.044 0.000 1.289 44 I HN 0.679 nan 8.210 nan 0.000 0.436 45 A N 4.065 126.854 122.820 -0.052 0.000 2.276 45 A HA 0.456 4.776 4.320 -0.000 0.000 0.300 45 A C -0.009 177.488 177.584 -0.144 0.000 1.235 45 A CA -0.251 51.736 52.037 -0.085 0.000 0.867 45 A CB 0.719 19.678 19.000 -0.068 0.000 1.137 45 A HN 0.618 nan 8.150 nan 0.000 0.527 46 S N 2.167 117.777 115.700 -0.149 0.000 2.488 46 S HA 0.384 4.854 4.470 -0.000 0.000 0.310 46 S C -0.618 173.852 174.600 -0.216 0.000 1.093 46 S CA -0.500 57.650 58.200 -0.083 0.000 1.129 46 S CB -0.629 62.588 63.200 0.028 0.000 0.989 46 S HN 0.711 nan 8.310 nan 0.000 0.479 47 C N 6.467 125.547 119.300 -0.367 0.000 2.250 47 C HA 0.523 4.983 4.460 -0.000 0.000 0.319 47 C C -0.576 174.150 174.990 -0.440 0.000 1.124 47 C CA -0.943 57.631 59.018 -0.741 0.000 1.527 47 C CB -1.781 25.570 27.740 -0.648 0.000 2.001 47 C HN 0.786 nan 8.230 nan 0.000 0.435 48 F N 2.354 122.103 119.950 -0.335 0.000 2.361 48 F HA 0.405 4.931 4.527 -0.000 0.000 0.364 48 F C 0.503 176.296 175.800 -0.011 0.000 1.117 48 F CA -0.985 56.984 58.000 -0.052 0.000 1.071 48 F CB 0.498 39.486 39.000 -0.021 0.000 1.188 48 F HN 0.517 nan 8.300 nan 0.000 0.464 49 F N 1.055 121.102 119.950 0.161 0.000 2.664 49 F HA 0.221 4.748 4.527 -0.000 0.000 0.301 49 F C 0.631 176.422 175.800 -0.016 0.000 1.126 49 F CA -0.052 57.984 58.000 0.059 0.000 1.373 49 F CB -0.019 38.880 39.000 -0.168 0.000 1.042 49 F HN 0.391 nan 8.300 nan 0.000 0.535 50 E N -0.003 120.329 120.200 0.221 0.000 2.392 50 E HA 0.632 4.982 4.350 -0.000 0.000 0.279 50 E C -0.909 175.807 176.600 0.192 0.000 0.964 50 E CA -1.015 55.476 56.400 0.151 0.000 0.777 50 E CB 1.771 31.536 29.700 0.108 0.000 1.249 50 E HN -0.027 nan 8.360 nan 0.000 0.449 51 A N 1.681 124.576 122.820 0.125 0.000 2.547 51 A HA 0.425 4.745 4.320 -0.000 0.000 0.233 51 A C -0.045 177.620 177.584 0.135 0.000 1.067 51 A CA 0.919 53.018 52.037 0.104 0.000 0.763 51 A CB 0.434 19.472 19.000 0.063 0.000 1.007 51 A HN 0.428 nan 8.150 nan 0.000 0.506 52 S N -0.235 115.506 115.700 0.069 0.000 2.608 52 S HA 0.541 5.011 4.470 -0.000 0.000 0.285 52 S C 0.153 174.726 174.600 -0.044 0.000 1.108 52 S CA 0.153 58.383 58.200 0.050 0.000 0.858 52 S CB 0.927 64.182 63.200 0.092 0.000 1.077 52 S HN 0.883 nan 8.310 nan 0.000 0.450 53 T N 3.260 117.811 114.554 -0.005 0.000 3.321 53 T HA 0.237 4.587 4.350 -0.000 0.000 0.251 53 T C 1.709 176.402 174.700 -0.011 0.000 0.999 53 T CA 0.067 62.153 62.100 -0.024 0.000 1.186 53 T CB -0.240 68.630 68.868 0.004 0.000 1.163 53 T HN 0.522 nan 8.240 nan 0.000 0.399 54 R N 1.144 121.669 120.500 0.042 0.000 2.075 54 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 54 R C 2.654 178.998 176.300 0.074 0.000 1.140 54 R CA 2.132 58.266 56.100 0.056 0.000 0.928 54 R CB -0.852 29.502 30.300 0.090 0.000 0.834 54 R HN 0.260 nan 8.270 nan 0.000 0.429 55 T N 0.597 115.248 114.554 0.161 0.000 2.635 55 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 55 T C 1.797 176.682 174.700 0.309 0.000 1.040 55 T CA 1.805 64.087 62.100 0.304 0.000 1.156 55 T CB -0.277 68.909 68.868 0.530 0.000 0.863 55 T HN 0.288 nan 8.240 nan 0.000 0.430 56 R N 0.541 121.003 120.500 -0.064 0.000 2.070 56 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 56 R C 2.547 178.786 176.300 -0.101 0.000 1.138 56 R CA 1.284 57.103 56.100 -0.468 0.000 0.936 56 R CB -0.488 29.033 30.300 -1.298 0.000 0.839 56 R HN 0.348 nan 8.270 nan 0.000 0.429 57 L N 0.806 121.968 121.223 -0.102 0.000 2.042 57 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 57 L C 2.746 179.624 176.870 0.014 0.000 1.076 57 L CA 1.780 56.599 54.840 -0.035 0.000 0.749 57 L CB -0.663 41.370 42.059 -0.043 0.000 0.893 57 L HN 0.432 nan 8.230 nan 0.000 0.432 58 S N -0.453 115.255 115.700 0.012 0.000 2.383 58 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 58 S C 1.945 176.543 174.600 -0.004 0.000 1.026 58 S CA 0.811 58.990 58.200 -0.034 0.000 0.981 58 S CB -0.719 62.429 63.200 -0.086 0.000 0.818 58 S HN 0.222 nan 8.310 nan 0.000 0.472 59 F N 2.374 122.334 119.950 0.018 0.000 2.113 59 F HA 0.094 4.621 4.527 -0.000 0.000 0.297 59 F C 2.645 178.443 175.800 -0.003 0.000 1.103 59 F CA 1.387 59.409 58.000 0.037 0.000 1.248 59 F CB -0.571 38.503 39.000 0.123 0.000 0.999 59 F HN 0.279 nan 8.300 nan 0.000 0.475 60 E N -1.225 119.102 120.200 0.211 0.000 2.204 60 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 60 E C 2.042 178.686 176.600 0.072 0.000 0.989 60 E CA 1.504 57.948 56.400 0.074 0.000 0.824 60 E CB -0.163 29.575 29.700 0.063 0.000 0.756 60 E HN 0.314 nan 8.360 nan 0.000 0.477 61 T N 0.224 114.839 114.554 0.101 0.000 2.777 61 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 61 T C 2.077 176.814 174.700 0.060 0.000 1.040 61 T CA 1.132 63.295 62.100 0.104 0.000 1.141 61 T CB -0.106 68.778 68.868 0.025 0.000 0.868 61 T HN 0.037 nan 8.240 nan 0.000 0.444 62 S N 1.373 117.084 115.700 0.018 0.000 2.399 62 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 62 S C 2.075 176.690 174.600 0.024 0.000 1.022 62 S CA 1.068 59.268 58.200 -0.001 0.000 0.983 62 S CB -0.362 62.822 63.200 -0.027 0.000 0.803 62 S HN 0.442 nan 8.310 nan 0.000 0.480 63 M N 0.377 119.978 119.600 0.001 0.000 2.132 63 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 63 M C 2.042 178.278 176.300 -0.107 0.000 1.065 63 M CA 1.245 56.500 55.300 -0.075 0.000 1.122 63 M CB -0.510 31.984 32.600 -0.178 0.000 1.365 63 M HN 0.306 nan 8.290 nan 0.000 0.411 64 H N -0.019 119.072 119.070 0.035 0.000 2.363 64 H HA 0.052 4.608 4.556 -0.000 0.000 0.301 64 H C 2.263 177.601 175.328 0.016 0.000 1.074 64 H CA 1.075 57.136 56.048 0.021 0.000 1.354 64 H CB -0.218 29.552 29.762 0.013 0.000 1.397 64 H HN 0.231 nan 8.280 nan 0.000 0.516 65 R N 0.858 121.434 120.500 0.126 0.000 2.105 65 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 65 R C 2.116 178.452 176.300 0.060 0.000 1.135 65 R CA 0.582 56.728 56.100 0.075 0.000 0.967 65 R CB -0.705 29.624 30.300 0.047 0.000 0.861 65 R HN 0.334 nan 8.270 nan 0.000 0.442 66 L N -0.155 121.098 121.223 0.050 0.000 2.611 66 L HA 0.174 4.514 4.340 -0.000 0.000 0.229 66 L C 0.905 177.792 176.870 0.029 0.000 1.137 66 L CA 0.394 55.257 54.840 0.038 0.000 0.901 66 L CB -0.063 42.017 42.059 0.036 0.000 1.098 66 L HN 0.366 nan 8.230 nan 0.000 0.456 67 G N 0.354 109.181 108.800 0.044 0.000 2.143 67 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 67 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 67 G C 0.348 175.268 174.900 0.033 0.000 0.991 67 G CA 0.198 45.321 45.100 0.039 0.000 0.689 67 G HN 0.514 nan 8.290 nan 0.000 0.522 68 A N -0.521 122.310 122.820 0.018 0.000 2.252 68 A HA 0.875 5.195 4.320 -0.000 0.000 0.305 68 A C 0.639 178.217 177.584 -0.009 0.000 1.097 68 A CA 0.537 52.574 52.037 0.001 0.000 0.849 68 A CB 1.001 19.987 19.000 -0.024 0.000 1.142 68 A HN 0.935 nan 8.150 nan 0.000 0.499 69 S N -0.881 114.823 115.700 0.007 0.000 2.565 69 S HA 0.571 5.041 4.470 -0.000 0.000 0.290 69 S C -0.457 174.123 174.600 -0.034 0.000 1.150 69 S CA -0.473 57.747 58.200 0.033 0.000 1.058 69 S CB 1.399 64.638 63.200 0.066 0.000 1.032 69 S HN 0.559 nan 8.310 nan 0.000 0.510 70 V N 2.795 122.696 119.914 -0.022 0.000 2.581 70 V HA 0.752 4.872 4.120 -0.000 0.000 0.303 70 V C -0.256 175.847 176.094 0.016 0.000 1.041 70 V CA -0.567 61.708 62.300 -0.042 0.000 0.907 70 V CB 1.739 33.520 31.823 -0.071 0.000 0.994 70 V HN 0.616 nan 8.190 nan 0.000 0.442 71 V N 2.787 122.699 119.914 -0.003 0.000 3.049 71 V HA 1.052 5.172 4.120 -0.000 0.000 0.309 71 V C 0.045 176.118 176.094 -0.035 0.000 1.148 71 V CA 0.714 63.020 62.300 0.009 0.000 0.990 71 V CB 1.881 33.724 31.823 0.033 0.000 1.039 71 V HN 1.378 nan 8.190 nan 0.000 0.430 72 G N 3.778 112.560 108.800 -0.030 0.000 2.356 72 G HA2 0.419 4.379 3.960 -0.000 0.000 0.266 72 G HA3 0.419 4.379 3.960 -0.000 0.000 0.266 72 G C -1.569 173.295 174.900 -0.061 0.000 1.312 72 G CA 0.025 45.025 45.100 -0.165 0.000 0.922 72 G HN 1.890 nan 8.290 nan 0.000 0.480 73 F N -1.247 118.686 119.950 -0.029 0.000 2.608 73 F HA 0.734 5.261 4.527 -0.000 0.000 0.309 73 F C 0.592 176.362 175.800 -0.049 0.000 1.103 73 F CA -0.408 57.556 58.000 -0.059 0.000 0.954 73 F CB 1.595 40.527 39.000 -0.113 0.000 1.267 73 F HN 0.698 nan 8.300 nan 0.000 0.444 74 S N -0.914 114.894 115.700 0.180 0.000 2.540 74 S HA 0.271 4.741 4.470 -0.000 0.000 0.218 74 S C -0.522 174.163 174.600 0.141 0.000 0.977 74 S CA 0.246 58.516 58.200 0.116 0.000 0.918 74 S CB -0.266 62.936 63.200 0.004 0.000 0.806 74 S HN 0.750 nan 8.310 nan 0.000 0.496 75 D N 0.999 121.490 120.400 0.152 0.000 2.891 75 D HA 0.296 4.935 4.640 -0.000 0.000 0.224 75 D C 0.553 176.806 176.300 -0.079 0.000 1.321 75 D CA -0.253 53.777 54.000 0.050 0.000 0.929 75 D CB 1.748 42.561 40.800 0.022 0.000 1.551 75 D HN -0.015 nan 8.370 nan 0.000 0.574 76 S N 2.145 117.762 115.700 -0.137 0.000 2.603 76 S HA 0.043 4.513 4.470 -0.000 0.000 0.229 76 S C 1.892 176.381 174.600 -0.184 0.000 0.972 76 S CA 0.491 58.513 58.200 -0.297 0.000 0.935 76 S CB -0.047 63.140 63.200 -0.022 0.000 0.769 76 S HN 0.497 nan 8.310 nan 0.000 0.536 77 A N 2.583 125.340 122.820 -0.106 0.000 2.019 77 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 77 A C 1.889 179.421 177.584 -0.087 0.000 1.164 77 A CA 1.234 53.228 52.037 -0.071 0.000 0.644 77 A CB -0.366 18.610 19.000 -0.040 0.000 0.805 77 A HN 0.602 nan 8.150 nan 0.000 0.449 78 N N -0.357 118.268 118.700 -0.124 0.000 2.200 78 N HA 0.044 4.784 4.740 -0.000 0.000 0.224 78 N C 0.270 175.690 175.510 -0.150 0.000 1.179 78 N CA 0.757 53.744 53.050 -0.105 0.000 0.877 78 N CB 0.544 38.992 38.487 -0.064 0.000 1.072 78 N HN 0.637 nan 8.380 nan 0.000 0.519 79 T N -2.582 111.818 114.554 -0.257 0.000 2.810 79 T HA 0.276 4.626 4.350 -0.000 0.000 0.277 79 T C 1.322 175.932 174.700 -0.150 0.000 0.973 79 T CA -0.346 61.576 62.100 -0.296 0.000 0.949 79 T CB 1.357 69.876 68.868 -0.581 0.000 1.075 79 T HN -0.213 nan 8.240 nan 0.000 0.537 80 S N -0.194 115.447 115.700 -0.098 0.000 2.527 80 S HA 0.100 4.570 4.470 -0.000 0.000 0.222 80 S C 1.676 176.250 174.600 -0.042 0.000 0.985 80 S CA -0.133 58.036 58.200 -0.051 0.000 0.921 80 S CB -0.601 62.586 63.200 -0.022 0.000 0.772 80 S HN 0.624 nan 8.310 nan 0.000 0.529 81 L N 1.003 122.198 121.223 -0.048 0.000 2.240 81 L HA 0.135 4.475 4.340 -0.000 0.000 0.211 81 L C 1.962 178.822 176.870 -0.016 0.000 1.106 81 L CA 1.064 55.898 54.840 -0.010 0.000 0.793 81 L CB -0.514 41.578 42.059 0.056 0.000 0.927 81 L HN 0.361 nan 8.230 nan 0.000 0.446 82 G N -0.534 108.236 108.800 -0.049 0.000 2.441 82 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.212 82 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.212 82 G C 1.479 176.358 174.900 -0.036 0.000 1.164 82 G CA 0.081 45.155 45.100 -0.043 0.000 0.811 82 G HN 0.149 nan 8.290 nan 0.000 0.535 83 K N 0.090 120.465 120.400 -0.041 0.000 2.354 83 K HA 0.189 4.509 4.320 -0.000 0.000 0.194 83 K C 1.481 178.068 176.600 -0.023 0.000 1.045 83 K CA 0.238 56.507 56.287 -0.030 0.000 1.026 83 K CB 0.684 33.165 32.500 -0.032 0.000 0.866 83 K HN 0.228 nan 8.250 nan 0.000 0.530 84 K N -0.358 120.028 120.400 -0.024 0.000 2.374 84 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 84 K C 0.572 177.161 176.600 -0.018 0.000 1.040 84 K CA 0.451 56.727 56.287 -0.019 0.000 1.085 84 K CB 1.183 33.673 32.500 -0.017 0.000 0.873 84 K HN 0.182 nan 8.250 nan 0.000 0.539 85 G N 2.623 111.411 108.800 -0.020 0.000 2.143 85 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.249 85 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.249 85 G C -0.164 174.720 174.900 -0.026 0.000 0.981 85 G CA 0.262 45.350 45.100 -0.020 0.000 0.665 85 G HN 0.435 nan 8.290 nan 0.000 0.528 86 E N 1.489 121.674 120.200 -0.026 0.000 2.392 86 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 86 E C 1.401 177.974 176.600 -0.046 0.000 1.024 86 E CA 0.313 56.692 56.400 -0.034 0.000 0.903 86 E CB 0.373 30.058 29.700 -0.026 0.000 0.963 86 E HN 0.475 nan 8.360 nan 0.000 0.432 87 T N 1.665 116.174 114.554 -0.076 0.000 2.788 87 T HA 0.037 4.387 4.350 -0.000 0.000 0.287 87 T C 1.048 175.667 174.700 -0.135 0.000 1.007 87 T CA -0.695 61.339 62.100 -0.111 0.000 1.005 87 T CB 0.836 69.613 68.868 -0.151 0.000 1.012 87 T HN 0.527 nan 8.240 nan 0.000 0.530 88 L N 1.409 122.525 121.223 -0.178 0.000 2.109 88 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 88 L C 2.727 179.428 176.870 -0.281 0.000 1.086 88 L CA 2.063 56.782 54.840 -0.201 0.000 0.760 88 L CB -1.510 40.382 42.059 -0.278 0.000 0.910 88 L HN 0.929 nan 8.230 nan 0.000 0.437 89 A N -0.473 122.063 122.820 -0.472 0.000 1.883 89 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 89 A C 1.994 179.234 177.584 -0.573 0.000 1.186 89 A CA 2.131 53.607 52.037 -0.935 0.000 0.624 89 A CB -0.924 17.174 19.000 -1.504 0.000 0.822 89 A HN 0.513 nan 8.150 nan 0.000 0.444 90 D N -0.891 119.303 120.400 -0.344 0.000 2.144 90 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 90 D C 2.050 178.287 176.300 -0.106 0.000 0.978 90 D CA 1.669 55.562 54.000 -0.178 0.000 0.833 90 D CB -0.635 40.094 40.800 -0.118 0.000 0.961 90 D HN 0.410 nan 8.370 nan 0.000 0.470 91 T N 1.140 115.648 114.554 -0.077 0.000 2.708 91 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 91 T C 1.897 176.602 174.700 0.007 0.000 1.037 91 T CA 0.551 62.658 62.100 0.013 0.000 1.146 91 T CB -0.029 68.912 68.868 0.120 0.000 0.865 91 T HN 0.087 nan 8.240 nan 0.000 0.435 92 I N 1.389 121.950 120.570 -0.016 0.000 2.394 92 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 92 I C 2.594 178.705 176.117 -0.009 0.000 1.136 92 I CA 1.028 62.331 61.300 0.005 0.000 1.425 92 I CB -1.353 36.659 38.000 0.019 0.000 1.079 92 I HN 0.177 nan 8.210 nan 0.000 0.425 93 S N 0.952 116.641 115.700 -0.019 0.000 2.368 93 S HA -0.129 4.340 4.470 -0.000 0.000 0.225 93 S C 2.150 176.708 174.600 -0.070 0.000 1.030 93 S CA 1.738 59.943 58.200 0.009 0.000 0.999 93 S CB -0.336 62.883 63.200 0.031 0.000 0.844 93 S HN 0.487 nan 8.310 nan 0.000 0.459 94 V N -0.175 119.658 119.914 -0.135 0.000 2.446 94 V HA 0.023 4.143 4.120 -0.000 0.000 0.244 94 V C 1.981 177.712 176.094 -0.605 0.000 1.039 94 V CA 0.838 62.970 62.300 -0.279 0.000 1.045 94 V CB -0.800 30.896 31.823 -0.212 0.000 0.681 94 V HN 0.290 nan 8.190 nan 0.000 0.459 95 I N 2.876 123.181 120.570 -0.441 0.000 2.264 95 I HA -0.198 3.971 4.170 -0.000 0.000 0.248 95 I C 2.832 178.779 176.117 -0.284 0.000 1.111 95 I CA 2.381 63.426 61.300 -0.425 0.000 1.382 95 I CB -1.381 36.567 38.000 -0.086 0.000 1.060 95 I HN 0.693 nan 8.210 nan 0.000 0.418 96 S N -0.328 115.275 115.700 -0.161 0.000 2.547 96 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 96 S C 1.682 176.253 174.600 -0.047 0.000 0.980 96 S CA 1.095 59.258 58.200 -0.062 0.000 0.941 96 S CB -0.935 62.257 63.200 -0.012 0.000 0.763 96 S HN 0.614 nan 8.310 nan 0.000 0.532 97 T N -2.570 111.912 114.554 -0.120 0.000 3.086 97 T HA 0.278 4.628 4.350 -0.000 0.000 0.250 97 T C 0.893 175.729 174.700 0.226 0.000 1.074 97 T CA -0.278 61.834 62.100 0.020 0.000 0.988 97 T CB -0.339 68.544 68.868 0.026 0.000 0.988 97 T HN 0.397 nan 8.240 nan 0.000 0.530 98 Y N 1.452 121.769 120.300 0.028 0.000 2.539 98 Y HA 0.453 5.003 4.550 -0.000 0.000 0.284 98 Y C 1.301 177.212 175.900 0.019 0.000 1.134 98 Y CA -1.136 56.979 58.100 0.024 0.000 1.251 98 Y CB -0.318 38.159 38.460 0.028 0.000 1.260 98 Y HN 0.290 nan 8.280 nan 0.000 0.528 99 V N -1.957 118.067 119.914 0.184 0.000 3.093 99 V HA 0.486 4.606 4.120 -0.000 0.000 0.320 99 V C 0.472 176.602 176.094 0.060 0.000 1.093 99 V CA -0.702 61.658 62.300 0.101 0.000 1.016 99 V CB 1.994 33.861 31.823 0.073 0.000 1.096 99 V HN 0.010 nan 8.190 nan 0.000 0.452 100 D N 0.889 121.314 120.400 0.043 0.000 2.327 100 D HA 0.449 5.089 4.640 -0.000 0.000 0.205 100 D C 0.591 176.898 176.300 0.011 0.000 0.989 100 D CA 1.511 55.528 54.000 0.030 0.000 0.873 100 D CB 1.196 42.019 40.800 0.038 0.000 0.955 100 D HN 0.957 nan 8.370 nan 0.000 0.515 101 A N 0.189 123.011 122.820 0.004 0.000 2.612 101 A HA 0.662 4.982 4.320 -0.000 0.000 0.293 101 A C -1.617 175.948 177.584 -0.031 0.000 1.075 101 A CA -0.610 51.421 52.037 -0.011 0.000 0.680 101 A CB 1.261 20.253 19.000 -0.013 0.000 1.279 101 A HN 0.005 nan 8.150 nan 0.000 0.411 102 I N 1.150 121.694 120.570 -0.043 0.000 2.478 102 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 102 I C -0.925 175.106 176.117 -0.144 0.000 1.042 102 I CA -0.920 60.333 61.300 -0.079 0.000 1.067 102 I CB 2.059 40.034 38.000 -0.042 0.000 1.233 102 I HN 0.325 nan 8.210 nan 0.000 0.431 103 V N 7.074 126.845 119.914 -0.239 0.000 2.394 103 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 103 V C -0.053 175.817 176.094 -0.374 0.000 1.031 103 V CA -0.357 61.707 62.300 -0.394 0.000 0.881 103 V CB 1.603 33.048 31.823 -0.631 0.000 0.982 103 V HN 0.693 nan 8.190 nan 0.000 0.451 104 M N 5.752 125.140 119.600 -0.354 0.000 2.324 104 M HA 0.583 5.063 4.480 -0.000 0.000 0.288 104 M C -1.112 174.985 176.300 -0.339 0.000 1.097 104 M CA -0.687 54.426 55.300 -0.311 0.000 0.928 104 M CB 2.321 34.879 32.600 -0.070 0.000 1.648 104 M HN 0.728 nan 8.290 nan 0.000 0.460 105 R N 3.353 123.600 120.500 -0.422 0.000 2.534 105 R HA 0.520 4.860 4.340 -0.000 0.000 0.301 105 R C -1.855 174.502 176.300 0.095 0.000 0.961 105 R CA -0.407 55.553 56.100 -0.234 0.000 0.871 105 R CB 1.331 31.411 30.300 -0.367 0.000 1.170 105 R HN 0.824 nan 8.270 nan 0.000 0.446 106 H N 4.181 123.248 119.070 -0.006 0.000 2.895 106 H HA 0.324 4.880 4.556 -0.000 0.000 0.373 106 H C -2.319 173.005 175.328 -0.006 0.000 1.174 106 H CA -2.143 53.905 56.048 0.001 0.000 1.144 106 H CB 2.888 32.556 29.762 -0.157 0.000 1.793 106 H HN 0.411 nan 8.280 nan 0.000 0.551 107 P HA -0.035 nan 4.420 nan 0.000 0.223 107 P C -0.310 177.077 177.300 0.145 0.000 1.151 107 P CA 0.998 64.121 63.100 0.039 0.000 0.787 107 P CB 0.426 32.089 31.700 -0.061 0.000 0.788 108 Q N 0.294 120.288 119.800 0.324 0.000 2.282 108 Q HA 0.312 4.651 4.340 -0.000 0.000 0.260 108 Q C -0.439 175.588 176.000 0.044 0.000 0.964 108 Q CA -0.831 55.052 55.803 0.133 0.000 0.880 108 Q CB 1.296 30.078 28.738 0.074 0.000 1.286 108 Q HN 0.055 nan 8.270 nan 0.000 0.445 109 E N 0.612 120.830 120.200 0.031 0.000 2.452 109 E HA 0.223 4.572 4.350 -0.000 0.000 0.261 109 E C 0.949 177.521 176.600 -0.045 0.000 0.987 109 E CA 1.522 57.927 56.400 0.009 0.000 0.926 109 E CB 0.177 29.892 29.700 0.025 0.000 0.934 109 E HN 0.925 nan 8.360 nan 0.000 0.452 110 G N 1.807 110.571 108.800 -0.060 0.000 2.175 110 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 110 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 110 G C 1.137 175.952 174.900 -0.143 0.000 0.982 110 G CA 0.554 45.600 45.100 -0.090 0.000 0.641 110 G HN 0.682 nan 8.290 nan 0.000 0.527 111 A N 0.404 123.098 122.820 -0.211 0.000 1.933 111 A HA 0.377 4.697 4.320 -0.000 0.000 0.218 111 A C 2.801 180.249 177.584 -0.228 0.000 1.175 111 A CA 2.822 54.643 52.037 -0.359 0.000 0.628 111 A CB -0.793 17.807 19.000 -0.667 0.000 0.814 111 A HN 1.796 nan 8.150 nan 0.000 0.444 112 A N -0.289 122.445 122.820 -0.144 0.000 1.872 112 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 112 A C 2.165 179.674 177.584 -0.125 0.000 1.187 112 A CA 1.912 53.882 52.037 -0.112 0.000 0.614 112 A CB -0.449 18.509 19.000 -0.071 0.000 0.826 112 A HN 0.461 nan 8.150 nan 0.000 0.442 113 R N -0.258 120.177 120.500 -0.110 0.000 2.103 113 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 113 R C 1.922 178.156 176.300 -0.110 0.000 1.142 113 R CA 1.868 57.900 56.100 -0.113 0.000 0.960 113 R CB -0.891 29.358 30.300 -0.085 0.000 0.858 113 R HN 0.461 nan 8.270 nan 0.000 0.439 114 L N -0.012 121.162 121.223 -0.082 0.000 2.042 114 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 114 L C 2.171 179.086 176.870 0.076 0.000 1.076 114 L CA 2.191 57.029 54.840 -0.003 0.000 0.749 114 L CB -0.725 41.314 42.059 -0.034 0.000 0.893 114 L HN 0.287 nan 8.230 nan 0.000 0.432 115 A N -0.888 121.921 122.820 -0.017 0.000 1.940 115 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 115 A C 2.386 179.947 177.584 -0.038 0.000 1.176 115 A CA 2.371 54.413 52.037 0.008 0.000 0.631 115 A CB -1.479 17.487 19.000 -0.056 0.000 0.814 115 A HN 0.654 nan 8.150 nan 0.000 0.446 116 T N -1.663 112.766 114.554 -0.209 0.000 2.881 116 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 116 T C 1.319 175.897 174.700 -0.204 0.000 1.068 116 T CA 1.547 63.404 62.100 -0.405 0.000 1.131 116 T CB -0.472 67.944 68.868 -0.752 0.000 0.871 116 T HN 0.674 nan 8.240 nan 0.000 0.479 117 E N -0.227 119.859 120.200 -0.189 0.000 2.481 117 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 117 E C 0.450 176.684 176.600 -0.610 0.000 1.047 117 E CA 0.461 56.637 56.400 -0.373 0.000 0.867 117 E CB -0.035 29.383 29.700 -0.471 0.000 0.858 117 E HN 0.638 nan 8.360 nan 0.000 0.513 118 F N -0.699 119.210 119.950 -0.068 0.000 2.798 118 F HA 0.087 4.614 4.527 -0.000 0.000 0.328 118 F C 1.777 177.553 175.800 -0.041 0.000 1.098 118 F CA -0.102 57.867 58.000 -0.052 0.000 1.172 118 F CB 0.841 39.806 39.000 -0.059 0.000 1.072 118 F HN -0.084 nan 8.300 nan 0.000 0.555 119 S N -1.073 114.677 115.700 0.084 0.000 2.575 119 S HA 0.480 4.950 4.470 -0.000 0.000 0.215 119 S C 1.511 176.143 174.600 0.054 0.000 0.966 119 S CA 0.269 58.509 58.200 0.067 0.000 0.911 119 S CB -0.402 62.837 63.200 0.066 0.000 0.780 119 S HN 0.506 nan 8.310 nan 0.000 0.514 120 G N 3.297 112.117 108.800 0.034 0.000 2.574 120 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.286 120 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.286 120 G C 0.379 175.296 174.900 0.027 0.000 1.212 120 G CA 0.461 45.574 45.100 0.020 0.000 0.979 120 G HN 0.567 nan 8.290 nan 0.000 0.557 121 N N 0.026 118.728 118.700 0.003 0.000 2.494 121 N HA 0.230 4.970 4.740 -0.000 0.000 0.182 121 N C 0.754 176.239 175.510 -0.041 0.000 1.076 121 N CA 0.774 53.805 53.050 -0.032 0.000 0.908 121 N CB 0.227 38.691 38.487 -0.038 0.000 0.967 121 N HN 0.483 nan 8.380 nan 0.000 0.449 122 V N 3.772 123.691 119.914 0.009 0.000 2.450 122 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 122 V C -1.786 174.350 176.094 0.071 0.000 1.019 122 V CA -1.406 60.904 62.300 0.016 0.000 1.062 122 V CB 0.203 32.042 31.823 0.028 0.000 0.979 122 V HN 0.140 nan 8.190 nan 0.000 0.477 123 P HA 0.197 nan 4.420 nan 0.000 0.271 123 P C -0.765 176.642 177.300 0.178 0.000 1.218 123 P CA -0.059 63.070 63.100 0.049 0.000 0.780 123 P CB 1.363 33.001 31.700 -0.105 0.000 0.901 124 V N 4.112 124.249 119.914 0.371 0.000 2.448 124 V HA 0.250 4.369 4.120 -0.000 0.000 0.295 124 V C 0.158 176.299 176.094 0.078 0.000 1.025 124 V CA -0.619 61.748 62.300 0.111 0.000 0.859 124 V CB 1.404 33.208 31.823 -0.033 0.000 0.988 124 V HN 0.340 nan 8.190 nan 0.000 0.431 125 L N 4.365 125.587 121.223 -0.001 0.000 2.287 125 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 125 L C 0.248 177.105 176.870 -0.022 0.000 1.022 125 L CA -0.159 54.689 54.840 0.013 0.000 0.814 125 L CB 1.182 43.234 42.059 -0.011 0.000 1.217 125 L HN 0.586 nan 8.230 nan 0.000 0.420 126 N N 2.421 121.146 118.700 0.041 0.000 2.402 126 N HA 0.247 4.986 4.740 -0.000 0.000 0.259 126 N C 0.605 176.172 175.510 0.095 0.000 1.167 126 N CA 0.146 53.214 53.050 0.030 0.000 0.949 126 N CB 1.289 39.804 38.487 0.046 0.000 1.212 126 N HN 0.694 nan 8.380 nan 0.000 0.493 127 A N 2.606 125.429 122.820 0.006 0.000 2.278 127 A HA 0.471 4.791 4.320 -0.000 0.000 0.212 127 A C 0.761 178.322 177.584 -0.039 0.000 1.213 127 A CA 0.352 52.453 52.037 0.107 0.000 0.840 127 A CB -0.699 18.261 19.000 -0.067 0.000 0.866 127 A HN 0.866 nan 8.150 nan 0.000 0.489 128 G N 0.727 109.474 108.800 -0.089 0.000 2.873 128 G HA2 0.334 4.294 3.960 -0.000 0.000 0.507 128 G HA3 0.334 4.294 3.960 -0.000 0.000 0.507 128 G C -1.531 173.331 174.900 -0.062 0.000 1.440 128 G CA -0.246 44.742 45.100 -0.186 0.000 1.016 128 G HN 0.483 nan 8.290 nan 0.000 0.615 129 D N 1.890 122.280 120.400 -0.016 0.000 2.420 129 D HA 0.581 5.221 4.640 -0.000 0.000 0.255 129 D C 1.154 177.483 176.300 0.049 0.000 1.185 129 D CA 0.518 54.533 54.000 0.025 0.000 0.904 129 D CB 0.722 41.522 40.800 -0.000 0.000 1.102 129 D HN 1.861 nan 8.370 nan 0.000 0.534 130 G N 3.026 111.866 108.800 0.065 0.000 2.596 130 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.295 130 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.295 130 G C 0.721 175.676 174.900 0.092 0.000 1.240 130 G CA 0.796 45.943 45.100 0.078 0.000 0.985 130 G HN 1.178 nan 8.290 nan 0.000 0.555 131 S N 0.713 116.501 115.700 0.148 0.000 2.614 131 S HA 0.282 4.752 4.470 -0.000 0.000 0.230 131 S C 1.139 175.904 174.600 0.275 0.000 0.952 131 S CA 0.925 59.251 58.200 0.210 0.000 0.949 131 S CB 0.399 63.807 63.200 0.348 0.000 0.786 131 S HN 0.816 nan 8.310 nan 0.000 0.478 132 N N 1.927 120.749 118.700 0.204 0.000 2.171 132 N HA 0.079 4.818 4.740 -0.000 0.000 0.209 132 N C 0.181 175.845 175.510 0.257 0.000 1.036 132 N CA 0.856 54.042 53.050 0.227 0.000 1.042 132 N CB -0.043 38.506 38.487 0.104 0.000 1.280 132 N HN 0.245 nan 8.380 nan 0.000 0.548 133 Q N -0.371 119.527 119.800 0.164 0.000 2.226 133 Q HA 0.195 4.535 4.340 -0.000 0.000 0.256 133 Q C -0.840 175.276 176.000 0.194 0.000 0.962 133 Q CA -0.161 55.748 55.803 0.177 0.000 0.887 133 Q CB 1.398 30.216 28.738 0.133 0.000 1.282 133 Q HN 0.662 nan 8.270 nan 0.000 0.449 134 H N 1.019 120.162 119.070 0.120 0.000 2.695 134 H HA 0.182 4.738 4.556 -0.000 0.000 0.222 134 H C -1.894 173.513 175.328 0.132 0.000 1.412 134 H CA -1.868 54.257 56.048 0.127 0.000 1.347 134 H CB 1.022 30.860 29.762 0.126 0.000 1.858 134 H HN 0.327 nan 8.280 nan 0.000 0.519 135 P HA -0.246 nan 4.420 nan 0.000 0.216 135 P C 1.840 179.233 177.300 0.154 0.000 1.167 135 P CA 2.605 65.818 63.100 0.189 0.000 0.914 135 P CB 0.023 31.830 31.700 0.178 0.000 0.793 136 T N -3.317 111.355 114.554 0.196 0.000 2.962 136 T HA 0.013 4.363 4.350 -0.000 0.000 0.270 136 T C 1.785 176.479 174.700 -0.010 0.000 1.088 136 T CA 1.084 63.252 62.100 0.113 0.000 1.127 136 T CB -0.989 67.981 68.868 0.169 0.000 0.883 136 T HN 0.034 nan 8.240 nan 0.000 0.493 137 A N 1.657 124.392 122.820 -0.142 0.000 1.873 137 A HA 0.024 4.343 4.320 -0.000 0.000 0.215 137 A C 2.648 180.203 177.584 -0.047 0.000 1.186 137 A CA 1.949 53.821 52.037 -0.275 0.000 0.616 137 A CB -1.437 17.083 19.000 -0.799 0.000 0.823 137 A HN 0.526 nan 8.150 nan 0.000 0.442 138 T N 0.605 115.160 114.554 0.001 0.000 2.759 138 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 138 T C 1.764 176.515 174.700 0.086 0.000 1.042 138 T CA 1.457 63.592 62.100 0.058 0.000 1.140 138 T CB -0.391 68.524 68.868 0.079 0.000 0.864 138 T HN 0.348 nan 8.240 nan 0.000 0.455 139 L N 0.676 121.950 121.223 0.084 0.000 2.056 139 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 139 L C 2.389 179.338 176.870 0.131 0.000 1.078 139 L CA 1.024 55.926 54.840 0.103 0.000 0.749 139 L CB -0.566 41.537 42.059 0.074 0.000 0.901 139 L HN 0.342 nan 8.230 nan 0.000 0.433 140 L N -3.046 118.240 121.223 0.104 0.000 2.217 140 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 140 L C 1.820 178.829 176.870 0.232 0.000 1.107 140 L CA 1.484 56.424 54.840 0.167 0.000 0.783 140 L CB -0.788 41.326 42.059 0.092 0.000 0.919 140 L HN 0.039 nan 8.230 nan 0.000 0.442 141 D N 0.785 121.293 120.400 0.180 0.000 2.097 141 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 141 D C 2.396 178.787 176.300 0.152 0.000 0.984 141 D CA 1.597 55.714 54.000 0.195 0.000 0.826 141 D CB -0.237 40.666 40.800 0.172 0.000 0.973 141 D HN 0.389 nan 8.370 nan 0.000 0.460 142 L N 0.035 121.333 121.223 0.125 0.000 1.989 142 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 142 L C 2.477 179.420 176.870 0.121 0.000 1.071 142 L CA 0.996 55.882 54.840 0.077 0.000 0.749 142 L CB -0.479 41.633 42.059 0.089 0.000 0.890 142 L HN -0.026 nan 8.230 nan 0.000 0.431 143 F N 1.005 120.988 119.950 0.055 0.000 2.091 143 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 143 F C 2.521 178.375 175.800 0.090 0.000 1.103 143 F CA 2.187 60.230 58.000 0.072 0.000 1.228 143 F CB -0.558 38.504 39.000 0.103 0.000 0.984 143 F HN -0.023 nan 8.300 nan 0.000 0.477 144 T N 0.983 115.620 114.554 0.139 0.000 2.821 144 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 144 T C 2.184 176.893 174.700 0.015 0.000 1.046 144 T CA 1.628 63.793 62.100 0.107 0.000 1.139 144 T CB -0.356 68.681 68.868 0.282 0.000 0.871 144 T HN 0.250 nan 8.240 nan 0.000 0.454 145 I N 1.079 121.653 120.570 0.007 0.000 2.202 145 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 145 I C 2.848 178.887 176.117 -0.129 0.000 1.091 145 I CA 1.364 62.631 61.300 -0.055 0.000 1.368 145 I CB -0.381 37.586 38.000 -0.056 0.000 1.058 145 I HN 0.278 nan 8.210 nan 0.000 0.410 146 Q N 1.482 121.194 119.800 -0.146 0.000 2.124 146 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 146 Q C 1.969 177.845 176.000 -0.206 0.000 0.977 146 Q CA 2.114 57.814 55.803 -0.172 0.000 0.850 146 Q CB -0.123 28.527 28.738 -0.145 0.000 0.901 146 Q HN 0.685 nan 8.270 nan 0.000 0.429 147 E N -0.453 119.579 120.200 -0.280 0.000 2.285 147 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 147 E C 1.469 177.946 176.600 -0.205 0.000 0.997 147 E CA 1.384 57.625 56.400 -0.266 0.000 0.845 147 E CB -0.035 29.446 29.700 -0.365 0.000 0.782 147 E HN 0.460 nan 8.360 nan 0.000 0.491 148 T N -2.122 112.291 114.554 -0.236 0.000 3.044 148 T HA 0.075 4.425 4.350 -0.000 0.000 0.255 148 T C 1.667 176.221 174.700 -0.244 0.000 1.073 148 T CA 0.091 61.993 62.100 -0.330 0.000 1.125 148 T CB 0.359 68.920 68.868 -0.512 0.000 0.908 148 T HN 0.012 nan 8.240 nan 0.000 0.480 149 Q N 0.537 120.226 119.800 -0.185 0.000 2.280 149 Q HA 0.331 4.671 4.340 -0.000 0.000 0.228 149 Q C 1.655 177.585 176.000 -0.117 0.000 0.857 149 Q CA 0.651 56.368 55.803 -0.142 0.000 0.939 149 Q CB 0.506 29.168 28.738 -0.125 0.000 1.114 149 Q HN 0.686 nan 8.270 nan 0.000 0.514 150 G N 2.904 111.631 108.800 -0.123 0.000 2.179 150 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 150 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 150 G C 0.096 174.947 174.900 -0.082 0.000 1.010 150 G CA 0.912 45.955 45.100 -0.096 0.000 0.736 150 G HN 0.428 nan 8.290 nan 0.000 0.513 151 R N -2.379 118.059 120.500 -0.103 0.000 2.765 151 R HA 0.563 4.903 4.340 -0.000 0.000 0.277 151 R C -0.603 175.597 176.300 -0.166 0.000 1.028 151 R CA -1.108 54.931 56.100 -0.101 0.000 0.860 151 R CB 0.224 30.480 30.300 -0.073 0.000 1.270 151 R HN 0.243 nan 8.270 nan 0.000 0.484 152 L N 0.328 121.420 121.223 -0.218 0.000 3.229 152 L HA 0.402 4.742 4.340 -0.000 0.000 0.286 152 L C -0.834 175.872 176.870 -0.273 0.000 1.239 152 L CA -0.234 54.354 54.840 -0.420 0.000 1.035 152 L CB 0.583 42.054 42.059 -0.979 0.000 1.408 152 L HN 0.564 nan 8.230 nan 0.000 0.593 153 D N -0.217 120.118 120.400 -0.109 0.000 2.419 153 D HA 0.252 4.892 4.640 -0.000 0.000 0.234 153 D C -0.135 176.117 176.300 -0.080 0.000 1.014 153 D CA -0.629 53.353 54.000 -0.031 0.000 0.919 153 D CB 1.472 42.289 40.800 0.029 0.000 1.366 153 D HN -0.065 nan 8.370 nan 0.000 0.490 154 N N -0.131 118.511 118.700 -0.096 0.000 2.708 154 N HA -0.202 4.537 4.740 -0.000 0.000 0.251 154 N C -0.773 174.626 175.510 -0.184 0.000 1.017 154 N CA 0.460 53.423 53.050 -0.144 0.000 0.742 154 N CB -1.122 37.319 38.487 -0.076 0.000 0.943 154 N HN 0.350 nan 8.380 nan 0.000 0.539 155 L N -0.013 121.070 121.223 -0.234 0.000 2.343 155 L HA 0.384 4.724 4.340 -0.000 0.000 0.275 155 L C 0.394 177.072 176.870 -0.319 0.000 1.056 155 L CA -0.737 53.986 54.840 -0.194 0.000 0.804 155 L CB 0.901 42.852 42.059 -0.180 0.000 1.203 155 L HN 0.228 nan 8.230 nan 0.000 0.440 156 H N 1.158 120.171 119.070 -0.096 0.000 2.597 156 H HA 0.422 4.978 4.556 -0.000 0.000 0.303 156 H C -0.767 174.568 175.328 0.013 0.000 1.057 156 H CA -0.259 55.784 56.048 -0.009 0.000 1.261 156 H CB 1.224 31.063 29.762 0.128 0.000 1.397 156 H HN 0.137 nan 8.280 nan 0.000 0.461 157 V N 2.533 122.447 119.914 -0.001 0.000 2.495 157 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 157 V C -0.087 176.154 176.094 0.246 0.000 1.031 157 V CA -0.862 61.472 62.300 0.056 0.000 0.871 157 V CB 1.676 33.439 31.823 -0.100 0.000 0.988 157 V HN 0.875 nan 8.190 nan 0.000 0.432 158 A N 6.055 129.036 122.820 0.269 0.000 2.331 158 A HA 0.906 5.226 4.320 -0.000 0.000 0.320 158 A C -0.615 177.154 177.584 0.307 0.000 1.138 158 A CA -0.596 51.621 52.037 0.300 0.000 0.790 158 A CB 1.070 20.162 19.000 0.153 0.000 1.206 158 A HN 0.817 nan 8.150 nan 0.000 0.470 159 M N 3.110 122.943 119.600 0.388 0.000 2.114 159 M HA 0.424 4.904 4.480 -0.000 0.000 0.332 159 M C -1.050 175.417 176.300 0.278 0.000 1.014 159 M CA -0.483 55.047 55.300 0.384 0.000 0.956 159 M CB 1.763 34.624 32.600 0.434 0.000 1.551 159 M HN 0.395 nan 8.290 nan 0.000 0.427 160 V N 2.433 122.459 119.914 0.187 0.000 2.667 160 V HA 0.983 5.103 4.120 -0.000 0.000 0.308 160 V C 0.538 176.711 176.094 0.133 0.000 1.048 160 V CA -0.041 62.326 62.300 0.111 0.000 0.928 160 V CB 1.380 33.236 31.823 0.056 0.000 1.004 160 V HN 1.113 nan 8.190 nan 0.000 0.444 161 G N 3.385 112.315 108.800 0.217 0.000 2.408 161 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.204 161 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.204 161 G C -0.705 174.296 174.900 0.168 0.000 1.186 161 G CA -0.014 45.213 45.100 0.210 0.000 1.139 161 G HN 0.822 nan 8.290 nan 0.000 0.563 162 D N 1.674 122.143 120.400 0.114 0.000 2.402 162 D HA 0.426 5.066 4.640 -0.000 0.000 0.235 162 D C 1.729 178.057 176.300 0.047 0.000 1.226 162 D CA -0.247 53.814 54.000 0.101 0.000 0.918 162 D CB 0.047 40.928 40.800 0.135 0.000 1.043 162 D HN 0.423 nan 8.370 nan 0.000 0.506 163 L N 3.095 124.325 121.223 0.012 0.000 2.446 163 L HA 0.070 4.410 4.340 -0.000 0.000 0.219 163 L C 2.326 179.174 176.870 -0.037 0.000 1.116 163 L CA 0.115 54.924 54.840 -0.052 0.000 0.844 163 L CB -0.080 41.903 42.059 -0.127 0.000 0.970 163 L HN 0.317 nan 8.230 nan 0.000 0.457 164 K N 0.535 120.886 120.400 -0.081 0.000 2.031 164 K HA -0.154 4.165 4.320 -0.000 0.000 0.205 164 K C 1.705 178.219 176.600 -0.144 0.000 1.049 164 K CA 1.524 57.706 56.287 -0.175 0.000 0.939 164 K CB -0.022 32.220 32.500 -0.430 0.000 0.717 164 K HN 0.139 nan 8.250 nan 0.000 0.438 165 Y N 0.121 120.466 120.300 0.074 0.000 2.466 165 Y HA 0.248 4.798 4.550 -0.000 0.000 0.272 165 Y C 0.972 176.821 175.900 -0.085 0.000 1.169 165 Y CA 0.047 58.176 58.100 0.049 0.000 1.285 165 Y CB 0.399 38.889 38.460 0.050 0.000 1.078 165 Y HN 0.050 nan 8.280 nan 0.000 0.523 166 G N 1.493 110.213 108.800 -0.134 0.000 2.621 166 G HA2 0.145 4.105 3.960 -0.000 0.000 0.306 166 G HA3 0.145 4.105 3.960 -0.000 0.000 0.306 166 G C 1.026 175.577 174.900 -0.582 0.000 0.893 166 G CA -0.579 44.380 45.100 -0.235 0.000 1.486 166 G HN 0.489 nan 8.290 nan 0.000 0.477 167 R N 1.199 121.534 120.500 -0.274 0.000 2.159 167 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 167 R C 2.173 178.492 176.300 0.032 0.000 1.131 167 R CA 1.850 57.886 56.100 -0.107 0.000 0.982 167 R CB -1.077 29.277 30.300 0.090 0.000 0.868 167 R HN 0.480 nan 8.270 nan 0.000 0.453 168 T N 0.309 114.922 114.554 0.097 0.000 2.708 168 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 168 T C 2.164 176.929 174.700 0.109 0.000 1.037 168 T CA 1.576 63.785 62.100 0.182 0.000 1.146 168 T CB -0.726 68.294 68.868 0.253 0.000 0.865 168 T HN 0.287 nan 8.240 nan 0.000 0.435 169 V N -0.471 119.468 119.914 0.041 0.000 3.041 169 V HA 0.023 4.143 4.120 -0.000 0.000 0.260 169 V C 2.229 178.328 176.094 0.008 0.000 1.105 169 V CA 1.215 63.516 62.300 0.002 0.000 1.125 169 V CB -1.340 30.492 31.823 0.016 0.000 0.730 169 V HN 0.640 nan 8.190 nan 0.000 0.479 170 H N 0.721 119.777 119.070 -0.023 0.000 2.326 170 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 170 H C 2.635 177.955 175.328 -0.014 0.000 1.081 170 H CA 1.464 57.481 56.048 -0.051 0.000 1.334 170 H CB 0.066 29.846 29.762 0.030 0.000 1.385 170 H HN 0.475 nan 8.280 nan 0.000 0.504 171 S N 0.683 116.486 115.700 0.172 0.000 2.387 171 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 171 S C 2.067 176.712 174.600 0.074 0.000 1.026 171 S CA 0.557 58.833 58.200 0.126 0.000 0.972 171 S CB -0.159 63.132 63.200 0.151 0.000 0.814 171 S HN 0.160 nan 8.310 nan 0.000 0.477 172 L N 1.927 123.168 121.223 0.030 0.000 2.083 172 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 172 L C 2.142 179.019 176.870 0.011 0.000 1.083 172 L CA 1.860 56.687 54.840 -0.022 0.000 0.752 172 L CB -1.310 40.630 42.059 -0.199 0.000 0.899 172 L HN 0.199 nan 8.230 nan 0.000 0.433 173 T N -0.819 113.709 114.554 -0.042 0.000 2.812 173 T HA -0.163 4.187 4.350 -0.000 0.000 0.264 173 T C 1.771 176.421 174.700 -0.083 0.000 1.042 173 T CA 1.520 63.531 62.100 -0.147 0.000 1.140 173 T CB -0.140 68.531 68.868 -0.328 0.000 0.870 173 T HN 0.483 nan 8.240 nan 0.000 0.445 174 Q N 0.577 120.360 119.800 -0.029 0.000 2.224 174 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 174 Q C 2.594 178.646 176.000 0.087 0.000 0.970 174 Q CA 1.141 56.953 55.803 0.014 0.000 0.865 174 Q CB -0.238 28.520 28.738 0.034 0.000 0.922 174 Q HN 0.539 nan 8.270 nan 0.000 0.445 175 A N 1.044 123.940 122.820 0.127 0.000 1.854 175 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 175 A C 2.006 179.801 177.584 0.350 0.000 1.192 175 A CA 0.768 52.932 52.037 0.213 0.000 0.611 175 A CB -0.618 18.500 19.000 0.197 0.000 0.832 175 A HN 0.273 nan 8.150 nan 0.000 0.442 176 L N -0.430 120.990 121.223 0.329 0.000 2.353 176 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 176 L C 2.712 179.868 176.870 0.477 0.000 1.133 176 L CA 0.732 55.822 54.840 0.416 0.000 0.798 176 L CB -0.382 41.941 42.059 0.441 0.000 0.922 176 L HN 0.461 nan 8.230 nan 0.000 0.445 177 A N -0.427 122.609 122.820 0.360 0.000 2.206 177 A HA -0.073 4.247 4.320 -0.000 0.000 0.211 177 A C 2.095 179.783 177.584 0.173 0.000 1.158 177 A CA 0.659 52.855 52.037 0.265 0.000 0.761 177 A CB -0.152 18.924 19.000 0.127 0.000 0.801 177 A HN 0.304 nan 8.150 nan 0.000 0.473 178 K N -1.266 119.233 120.400 0.164 0.000 2.426 178 K HA 0.183 4.503 4.320 -0.000 0.000 0.193 178 K C -0.606 175.849 176.600 -0.242 0.000 1.028 178 K CA 0.111 56.363 56.287 -0.058 0.000 1.047 178 K CB 0.087 32.496 32.500 -0.151 0.000 0.821 178 K HN 0.466 nan 8.250 nan 0.000 0.513 179 F N 0.852 120.834 119.950 0.053 0.000 2.535 179 F HA 0.233 4.760 4.527 -0.000 0.000 0.367 179 F C 0.644 176.455 175.800 0.018 0.000 1.096 179 F CA -1.067 56.950 58.000 0.029 0.000 1.088 179 F CB 0.638 39.649 39.000 0.019 0.000 1.387 179 F HN -0.183 nan 8.300 nan 0.000 0.494 180 D N -0.678 119.839 120.400 0.195 0.000 2.217 180 D HA 0.356 4.996 4.640 -0.000 0.000 0.248 180 D C 0.637 176.960 176.300 0.038 0.000 1.008 180 D CA 0.155 54.207 54.000 0.088 0.000 0.914 180 D CB 1.477 42.309 40.800 0.055 0.000 1.182 180 D HN 0.767 nan 8.370 nan 0.000 0.451 181 G N 1.599 110.401 108.800 0.002 0.000 2.321 181 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 181 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 181 G C 0.065 174.876 174.900 -0.149 0.000 1.018 181 G CA -0.037 45.028 45.100 -0.059 0.000 0.855 181 G HN 0.451 nan 8.290 nan 0.000 0.507 182 N N -0.068 118.537 118.700 -0.159 0.000 2.499 182 N HA 0.401 5.141 4.740 -0.000 0.000 0.281 182 N C 0.216 175.430 175.510 -0.492 0.000 1.098 182 N CA -0.241 52.588 53.050 -0.368 0.000 0.979 182 N CB 1.118 39.366 38.487 -0.399 0.000 1.121 182 N HN 0.417 nan 8.380 nan 0.000 0.466 183 R N 2.286 122.387 120.500 -0.666 0.000 2.343 183 R HA 0.354 4.694 4.340 -0.000 0.000 0.320 183 R C -1.047 174.771 176.300 -0.803 0.000 0.956 183 R CA -0.486 55.243 56.100 -0.619 0.000 0.836 183 R CB 0.514 30.457 30.300 -0.595 0.000 1.151 183 R HN 0.330 nan 8.270 nan 0.000 0.450 184 F N 3.658 123.328 119.950 -0.466 0.000 2.421 184 F HA 0.365 4.892 4.527 -0.000 0.000 0.337 184 F C -0.532 174.767 175.800 -0.835 0.000 1.105 184 F CA -0.440 57.213 58.000 -0.579 0.000 1.049 184 F CB 1.112 39.747 39.000 -0.608 0.000 1.139 184 F HN 0.389 nan 8.300 nan 0.000 0.479 185 Y N 3.040 123.228 120.300 -0.187 0.000 2.338 185 Y HA 0.460 5.010 4.550 -0.000 0.000 0.328 185 Y C -1.037 174.863 175.900 0.001 0.000 0.965 185 Y CA -1.154 56.912 58.100 -0.056 0.000 1.208 185 Y CB 0.772 39.246 38.460 0.024 0.000 1.132 185 Y HN 0.298 nan 8.280 nan 0.000 0.469 186 F N 4.588 124.762 119.950 0.374 0.000 2.361 186 F HA 0.483 5.010 4.527 -0.000 0.000 0.364 186 F C -0.587 175.304 175.800 0.152 0.000 1.120 186 F CA -1.688 56.440 58.000 0.214 0.000 1.102 186 F CB 0.607 39.692 39.000 0.142 0.000 1.183 186 F HN 0.223 nan 8.300 nan 0.000 0.476 187 I N 3.664 124.375 120.570 0.235 0.000 2.405 187 I HA 0.686 4.856 4.170 -0.000 0.000 0.280 187 I C -0.088 175.990 176.117 -0.064 0.000 1.027 187 I CA -0.425 60.838 61.300 -0.062 0.000 1.161 187 I CB 0.877 38.665 38.000 -0.353 0.000 1.300 187 I HN 0.632 nan 8.210 nan 0.000 0.463 188 A N 6.433 129.342 122.820 0.149 0.000 2.606 188 A HA 0.929 5.248 4.320 -0.000 0.000 0.293 188 A C -2.992 174.853 177.584 0.435 0.000 1.082 188 A CA -1.438 50.830 52.037 0.385 0.000 0.685 188 A CB 1.150 20.268 19.000 0.197 0.000 1.284 188 A HN 0.348 nan 8.150 nan 0.000 0.408 189 P HA 0.179 nan 4.420 nan 0.000 0.271 189 P C 0.004 177.388 177.300 0.140 0.000 1.218 189 P CA -0.117 63.101 63.100 0.197 0.000 0.780 189 P CB 0.601 32.352 31.700 0.085 0.000 0.901 190 D N 2.065 122.533 120.400 0.112 0.000 2.149 190 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 190 D C 1.746 178.075 176.300 0.049 0.000 1.001 190 D CA 1.967 56.014 54.000 0.078 0.000 0.849 190 D CB -0.374 40.466 40.800 0.067 0.000 0.939 190 D HN 0.401 nan 8.370 nan 0.000 0.449 191 A N 0.539 123.389 122.820 0.050 0.000 2.019 191 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 191 A C 2.070 179.662 177.584 0.014 0.000 1.164 191 A CA 0.803 52.863 52.037 0.038 0.000 0.644 191 A CB -0.377 18.659 19.000 0.060 0.000 0.805 191 A HN 0.233 nan 8.150 nan 0.000 0.449 192 L N -0.350 120.890 121.223 0.029 0.000 2.928 192 L HA 0.351 4.691 4.340 -0.000 0.000 0.246 192 L C 0.968 177.820 176.870 -0.031 0.000 1.239 192 L CA -0.414 54.421 54.840 -0.008 0.000 1.035 192 L CB -0.256 41.844 42.059 0.068 0.000 1.360 192 L HN 0.331 nan 8.230 nan 0.000 0.529 193 A N 0.543 123.344 122.820 -0.032 0.000 2.475 193 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 193 A C 0.235 177.727 177.584 -0.154 0.000 1.087 193 A CA -0.275 51.729 52.037 -0.056 0.000 0.779 193 A CB 0.153 19.134 19.000 -0.030 0.000 1.036 193 A HN 0.295 nan 8.150 nan 0.000 0.506 194 M N 1.452 120.901 119.600 -0.252 0.000 2.238 194 M HA 0.299 4.779 4.480 -0.000 0.000 0.350 194 M C -2.182 173.873 176.300 -0.408 0.000 1.321 194 M CA -1.389 53.663 55.300 -0.414 0.000 1.097 194 M CB -0.180 31.963 32.600 -0.762 0.000 1.713 194 M HN 0.349 nan 8.290 nan 0.000 0.455 195 P HA -0.029 nan 4.420 nan 0.000 0.269 195 P C -0.370 176.626 177.300 -0.507 0.000 1.211 195 P CA 0.035 62.842 63.100 -0.489 0.000 0.781 195 P CB 0.486 31.717 31.700 -0.782 0.000 0.877 196 Q N 1.775 121.397 119.800 -0.296 0.000 2.123 196 Q HA -0.170 4.170 4.340 -0.000 0.000 0.199 196 Q C 1.844 177.716 176.000 -0.214 0.000 0.966 196 Q CA 1.658 57.335 55.803 -0.211 0.000 0.845 196 Q CB -1.013 27.682 28.738 -0.072 0.000 0.907 196 Q HN 0.624 nan 8.270 nan 0.000 0.439 197 Y N -1.532 118.669 120.300 -0.165 0.000 2.256 197 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 197 Y C 1.671 177.464 175.900 -0.178 0.000 1.155 197 Y CA 1.173 59.183 58.100 -0.149 0.000 1.203 197 Y CB -0.574 37.800 38.460 -0.143 0.000 0.980 197 Y HN 0.082 nan 8.280 nan 0.000 0.530 198 I N 0.211 120.351 120.570 -0.717 0.000 2.406 198 I HA -0.197 3.973 4.170 -0.000 0.000 0.249 198 I C 2.309 178.165 176.117 -0.435 0.000 1.122 198 I CA 0.820 61.789 61.300 -0.551 0.000 1.431 198 I CB -0.215 37.333 38.000 -0.754 0.000 1.087 198 I HN 0.283 nan 8.210 nan 0.000 0.424 199 L N 0.192 121.118 121.223 -0.495 0.000 2.056 199 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 199 L C 2.058 178.811 176.870 -0.194 0.000 1.078 199 L CA 1.186 55.714 54.840 -0.520 0.000 0.749 199 L CB -0.750 40.951 42.059 -0.596 0.000 0.901 199 L HN 0.216 nan 8.230 nan 0.000 0.433 200 D N -0.208 120.130 120.400 -0.103 0.000 2.149 200 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 200 D C 2.117 178.420 176.300 0.004 0.000 0.990 200 D CA 1.123 55.123 54.000 0.000 0.000 0.839 200 D CB -0.116 40.690 40.800 0.011 0.000 0.948 200 D HN 0.181 nan 8.370 nan 0.000 0.460 201 M N 0.145 119.721 119.600 -0.040 0.000 2.132 201 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 201 M C 1.969 178.264 176.300 -0.010 0.000 1.065 201 M CA 1.047 56.333 55.300 -0.022 0.000 1.122 201 M CB -0.391 32.186 32.600 -0.038 0.000 1.365 201 M HN 0.031 nan 8.290 nan 0.000 0.411 202 L N 0.153 121.342 121.223 -0.056 0.000 2.012 202 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 202 L C 2.184 179.150 176.870 0.160 0.000 1.073 202 L CA 1.507 56.359 54.840 0.019 0.000 0.748 202 L CB -1.044 40.947 42.059 -0.113 0.000 0.891 202 L HN 0.263 nan 8.230 nan 0.000 0.431 203 D N -0.170 120.357 120.400 0.213 0.000 2.092 203 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 203 D C 1.998 178.371 176.300 0.120 0.000 0.994 203 D CA 1.277 55.410 54.000 0.222 0.000 0.828 203 D CB -0.099 40.839 40.800 0.229 0.000 0.963 203 D HN 0.255 nan 8.370 nan 0.000 0.450 204 E N 0.509 120.759 120.200 0.084 0.000 2.147 204 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 204 E C 1.164 177.796 176.600 0.053 0.000 1.005 204 E CA 1.397 57.830 56.400 0.055 0.000 0.810 204 E CB 0.197 29.920 29.700 0.039 0.000 0.736 204 E HN -0.011 nan 8.360 nan 0.000 0.460 205 K N -0.910 119.528 120.400 0.063 0.000 2.417 205 K HA 0.167 4.487 4.320 -0.000 0.000 0.196 205 K C 0.767 177.410 176.600 0.071 0.000 1.023 205 K CA 0.661 56.984 56.287 0.060 0.000 1.122 205 K CB 0.326 32.864 32.500 0.063 0.000 0.850 205 K HN 0.275 nan 8.250 nan 0.000 0.521 206 G N 2.347 111.196 108.800 0.082 0.000 2.305 206 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 206 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 206 G C 0.023 174.978 174.900 0.091 0.000 1.036 206 G CA 0.068 45.212 45.100 0.074 0.000 0.887 206 G HN 0.332 nan 8.290 nan 0.000 0.505 207 I N 0.643 121.303 120.570 0.151 0.000 2.365 207 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 207 I C 0.989 177.241 176.117 0.225 0.000 1.004 207 I CA -0.497 60.916 61.300 0.187 0.000 1.311 207 I CB 1.663 39.819 38.000 0.260 0.000 1.401 207 I HN 0.291 nan 8.210 nan 0.000 0.491 208 A N 8.671 131.558 122.820 0.112 0.000 2.404 208 A HA 0.419 4.739 4.320 -0.000 0.000 0.273 208 A C -0.670 176.966 177.584 0.086 0.000 1.144 208 A CA -0.284 51.764 52.037 0.019 0.000 0.806 208 A CB 0.059 19.015 19.000 -0.074 0.000 1.080 208 A HN 0.824 nan 8.150 nan 0.000 0.509 209 W N 1.544 122.784 121.300 -0.099 0.000 3.107 209 W HA 0.721 5.381 4.660 -0.000 0.000 0.331 209 W C -0.842 175.578 176.519 -0.165 0.000 1.204 209 W CA -0.467 56.758 57.345 -0.200 0.000 1.184 209 W CB 1.000 30.376 29.460 -0.140 0.000 1.421 209 W HN 1.043 nan 8.180 nan 0.000 0.544 210 S N 1.365 117.083 115.700 0.030 0.000 2.570 210 S HA 0.757 5.227 4.470 -0.000 0.000 0.270 210 S C -1.294 173.366 174.600 0.100 0.000 1.149 210 S CA -1.032 57.138 58.200 -0.050 0.000 0.837 210 S CB 2.038 65.188 63.200 -0.083 0.000 1.124 210 S HN 0.535 nan 8.310 nan 0.000 0.465 211 L N 2.195 123.390 121.223 -0.046 0.000 2.344 211 L HA 0.680 5.020 4.340 -0.000 0.000 0.272 211 L C -0.245 176.382 176.870 -0.404 0.000 1.035 211 L CA -0.741 54.108 54.840 0.015 0.000 0.807 211 L CB 1.033 43.173 42.059 0.135 0.000 1.237 211 L HN 0.703 nan 8.230 nan 0.000 0.442 212 H N -0.017 119.126 119.070 0.121 0.000 2.974 212 H HA 0.137 4.693 4.556 -0.000 0.000 0.366 212 H C -0.171 175.161 175.328 0.007 0.000 1.155 212 H CA -0.442 55.638 56.048 0.053 0.000 1.186 212 H CB 2.314 32.090 29.762 0.023 0.000 1.799 212 H HN 0.644 nan 8.280 nan 0.000 0.541 213 S N 0.734 116.520 115.700 0.144 0.000 2.593 213 S HA 0.094 4.564 4.470 -0.000 0.000 0.217 213 S C 0.621 175.309 174.600 0.146 0.000 0.966 213 S CA 0.185 58.480 58.200 0.159 0.000 0.914 213 S CB 0.020 63.327 63.200 0.178 0.000 0.776 213 S HN 0.593 nan 8.310 nan 0.000 0.523 214 S N -0.556 115.154 115.700 0.017 0.000 2.588 214 S HA 0.587 5.057 4.470 -0.000 0.000 0.269 214 S C 0.265 174.800 174.600 -0.108 0.000 1.157 214 S CA -0.955 57.242 58.200 -0.003 0.000 0.824 214 S CB 0.280 63.531 63.200 0.085 0.000 1.126 214 S HN 0.090 nan 8.310 nan 0.000 0.464 215 I N 0.777 121.295 120.570 -0.087 0.000 2.584 215 I HA 0.035 4.205 4.170 -0.000 0.000 0.255 215 I C 2.569 178.624 176.117 -0.103 0.000 1.145 215 I CA 0.884 62.119 61.300 -0.108 0.000 1.462 215 I CB -0.262 37.711 38.000 -0.045 0.000 1.102 215 I HN 0.870 nan 8.210 nan 0.000 0.433 216 E N 1.364 121.535 120.200 -0.048 0.000 2.204 216 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 216 E C 1.910 178.453 176.600 -0.095 0.000 0.990 216 E CA 1.124 57.498 56.400 -0.044 0.000 0.821 216 E CB 0.119 29.825 29.700 0.010 0.000 0.750 216 E HN 0.432 nan 8.360 nan 0.000 0.477 217 E N -0.670 119.462 120.200 -0.114 0.000 2.153 217 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 217 E C 1.831 178.244 176.600 -0.312 0.000 0.988 217 E CA 1.495 57.799 56.400 -0.160 0.000 0.811 217 E CB 0.273 29.901 29.700 -0.121 0.000 0.746 217 E HN 0.338 nan 8.360 nan 0.000 0.466 218 V N -2.756 116.919 119.914 -0.399 0.000 3.556 218 V HA 0.117 4.237 4.120 -0.000 0.000 0.287 218 V C 1.776 177.623 176.094 -0.412 0.000 1.422 218 V CA -0.014 61.948 62.300 -0.562 0.000 1.038 218 V CB 0.423 31.727 31.823 -0.864 0.000 0.850 218 V HN 0.060 nan 8.190 nan 0.000 0.437 219 M N 3.248 122.680 119.600 -0.279 0.000 2.116 219 M HA -0.083 4.397 4.480 -0.000 0.000 0.255 219 M C 1.794 177.950 176.300 -0.240 0.000 1.075 219 M CA 2.511 57.675 55.300 -0.226 0.000 1.087 219 M CB -0.777 31.722 32.600 -0.168 0.000 1.340 219 M HN 0.502 nan 8.290 nan 0.000 0.402 220 A N -1.573 121.101 122.820 -0.244 0.000 2.302 220 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 220 A C 1.559 179.002 177.584 -0.235 0.000 1.243 220 A CA 0.626 52.527 52.037 -0.226 0.000 0.856 220 A CB -0.587 18.291 19.000 -0.203 0.000 0.893 220 A HN 0.692 nan 8.150 nan 0.000 0.491 221 E N -0.799 119.228 120.200 -0.288 0.000 2.500 221 E HA 0.102 4.452 4.350 -0.000 0.000 0.217 221 E C 0.143 176.583 176.600 -0.267 0.000 0.848 221 E CA 0.133 56.334 56.400 -0.332 0.000 1.217 221 E CB 0.908 30.371 29.700 -0.394 0.000 1.217 221 E HN 0.480 nan 8.360 nan 0.000 0.573 222 V N 0.090 119.878 119.914 -0.211 0.000 2.775 222 V HA 0.173 4.293 4.120 -0.000 0.000 0.299 222 V C 0.425 176.501 176.094 -0.030 0.000 1.062 222 V CA -0.133 62.130 62.300 -0.061 0.000 1.063 222 V CB 1.391 33.167 31.823 -0.078 0.000 0.994 222 V HN -0.041 nan 8.190 nan 0.000 0.483 223 D N 1.914 122.334 120.400 0.033 0.000 2.380 223 D HA 0.279 4.919 4.640 -0.000 0.000 0.212 223 D C -0.053 176.249 176.300 0.003 0.000 1.021 223 D CA 0.937 54.940 54.000 0.004 0.000 0.884 223 D CB 0.927 41.734 40.800 0.011 0.000 1.001 223 D HN 0.531 nan 8.370 nan 0.000 0.506 224 I N 1.271 121.862 120.570 0.035 0.000 2.534 224 I HA 0.169 4.339 4.170 -0.000 0.000 0.288 224 I C -1.205 174.980 176.117 0.113 0.000 1.077 224 I CA -0.704 60.639 61.300 0.071 0.000 1.051 224 I CB 2.726 40.770 38.000 0.074 0.000 1.234 224 I HN -0.259 nan 8.210 nan 0.000 0.425 225 L N 7.485 128.783 121.223 0.126 0.000 2.276 225 L HA 0.460 4.800 4.340 -0.000 0.000 0.286 225 L C -1.549 175.450 176.870 0.215 0.000 1.024 225 L CA -0.405 54.515 54.840 0.134 0.000 0.826 225 L CB 0.557 42.656 42.059 0.066 0.000 1.211 225 L HN 0.501 nan 8.230 nan 0.000 0.422 226 Y N 6.303 126.654 120.300 0.085 0.000 2.504 226 Y HA 0.500 5.050 4.550 -0.000 0.000 0.339 226 Y C -0.378 175.531 175.900 0.015 0.000 0.974 226 Y CA -0.773 57.369 58.100 0.070 0.000 1.232 226 Y CB 0.684 39.201 38.460 0.094 0.000 1.108 226 Y HN 0.476 nan 8.280 nan 0.000 0.509 227 M N 5.032 124.502 119.600 -0.218 0.000 2.216 227 M HA 0.288 4.768 4.480 -0.000 0.000 0.356 227 M C 0.202 176.061 176.300 -0.734 0.000 1.205 227 M CA -0.123 55.017 55.300 -0.267 0.000 1.122 227 M CB 0.925 33.470 32.600 -0.091 0.000 1.571 227 M HN 0.678 nan 8.290 nan 0.000 0.464 228 T N 0.548 114.836 114.554 -0.444 0.000 2.930 228 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 228 T C -0.322 174.270 174.700 -0.181 0.000 1.052 228 T CA -1.103 60.717 62.100 -0.468 0.000 1.017 228 T CB 2.529 71.308 68.868 -0.149 0.000 1.137 228 T HN 0.726 nan 8.240 nan 0.000 0.511 229 R N 0.751 121.222 120.500 -0.048 0.000 2.428 229 R HA 0.580 4.920 4.340 -0.000 0.000 0.294 229 R C -0.856 175.485 176.300 0.069 0.000 1.000 229 R CA -0.709 55.443 56.100 0.086 0.000 0.960 229 R CB 1.072 31.458 30.300 0.144 0.000 1.076 229 R HN 0.583 nan 8.270 nan 0.000 0.475 230 V N 5.298 125.255 119.914 0.071 0.000 2.446 230 V HA -0.019 4.100 4.120 -0.000 0.000 0.276 230 V C 0.365 176.501 176.094 0.071 0.000 1.030 230 V CA 0.113 62.462 62.300 0.080 0.000 1.033 230 V CB 1.203 33.064 31.823 0.064 0.000 0.993 230 V HN 0.739 nan 8.190 nan 0.000 0.477 231 Q N 4.721 124.580 119.800 0.098 0.000 2.903 231 Q HA -0.002 4.338 4.340 -0.000 0.000 0.243 231 Q C 1.350 177.333 176.000 -0.028 0.000 1.366 231 Q CA 0.137 55.970 55.803 0.050 0.000 0.898 231 Q CB -0.239 28.556 28.738 0.094 0.000 1.718 231 Q HN 0.679 nan 8.270 nan 0.000 0.557 232 K N 1.511 121.899 120.400 -0.019 0.000 2.044 232 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 232 K C 0.797 177.355 176.600 -0.070 0.000 1.049 232 K CA 1.859 58.116 56.287 -0.051 0.000 0.927 232 K CB 0.402 32.864 32.500 -0.064 0.000 0.713 232 K HN 0.297 nan 8.250 nan 0.000 0.443 233 E N -0.110 120.053 120.200 -0.061 0.000 2.401 233 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 233 E C 1.383 177.925 176.600 -0.097 0.000 1.023 233 E CA 0.955 57.323 56.400 -0.054 0.000 0.859 233 E CB 0.026 29.709 29.700 -0.029 0.000 0.780 233 E HN 0.309 nan 8.360 nan 0.000 0.523 234 R N -0.126 120.251 120.500 -0.206 0.000 2.373 234 R HA 0.268 4.607 4.340 -0.000 0.000 0.221 234 R C 0.242 176.163 176.300 -0.630 0.000 0.893 234 R CA -0.270 55.593 56.100 -0.395 0.000 1.049 234 R CB 0.328 30.343 30.300 -0.475 0.000 1.119 234 R HN 0.122 nan 8.270 nan 0.000 0.535 235 L N 1.948 122.935 121.223 -0.394 0.000 2.499 235 L HA -0.017 4.323 4.340 -0.000 0.000 0.281 235 L C 0.497 177.369 176.870 0.003 0.000 1.234 235 L CA 0.417 55.159 54.840 -0.163 0.000 0.839 235 L CB 0.238 42.376 42.059 0.132 0.000 1.104 235 L HN 0.091 nan 8.230 nan 0.000 0.500 236 D N 2.754 123.177 120.400 0.038 0.000 2.175 236 D HA 0.180 4.819 4.640 -0.000 0.000 0.248 236 D C -1.899 174.236 176.300 -0.275 0.000 1.047 236 D CA -1.902 52.069 54.000 -0.049 0.000 0.883 236 D CB 2.229 43.040 40.800 0.018 0.000 1.180 236 D HN 0.168 nan 8.370 nan 0.000 0.438 237 P HA -0.191 nan 4.420 nan 0.000 0.218 237 P C 1.218 178.141 177.300 -0.629 0.000 1.150 237 P CA 1.503 63.883 63.100 -1.200 0.000 0.841 237 P CB 0.074 31.390 31.700 -0.642 0.000 0.784 238 S N -1.511 114.022 115.700 -0.277 0.000 2.603 238 S HA -0.059 4.411 4.470 -0.000 0.000 0.229 238 S C 1.305 175.886 174.600 -0.032 0.000 0.972 238 S CA 0.710 58.841 58.200 -0.115 0.000 0.935 238 S CB -0.816 62.348 63.200 -0.059 0.000 0.769 238 S HN 0.293 nan 8.310 nan 0.000 0.536 239 E N -0.636 119.561 120.200 -0.005 0.000 2.526 239 E HA 0.174 4.524 4.350 -0.000 0.000 0.208 239 E C 0.048 176.788 176.600 0.233 0.000 0.997 239 E CA -0.292 56.180 56.400 0.121 0.000 0.961 239 E CB 0.045 29.852 29.700 0.178 0.000 1.030 239 E HN 0.419 nan 8.360 nan 0.000 0.483 240 Y N 0.703 121.020 120.300 0.028 0.000 2.736 240 Y HA -0.067 4.483 4.550 -0.000 0.000 0.298 240 Y C 2.048 177.956 175.900 0.013 0.000 1.156 240 Y CA 0.429 58.538 58.100 0.016 0.000 1.384 240 Y CB -0.712 37.753 38.460 0.008 0.000 0.976 240 Y HN 0.134 nan 8.280 nan 0.000 0.556 241 A N -0.470 122.451 122.820 0.168 0.000 2.123 241 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 241 A C 1.566 179.186 177.584 0.060 0.000 1.152 241 A CA 0.851 52.943 52.037 0.090 0.000 0.728 241 A CB -0.461 18.579 19.000 0.066 0.000 0.814 241 A HN 0.447 nan 8.150 nan 0.000 0.464 242 N N -0.435 118.313 118.700 0.080 0.000 2.203 242 N HA 0.123 4.863 4.740 -0.000 0.000 0.207 242 N C 1.268 176.802 175.510 0.041 0.000 1.130 242 N CA 0.571 53.652 53.050 0.051 0.000 0.861 242 N CB 0.671 39.202 38.487 0.073 0.000 1.005 242 N HN 0.327 nan 8.380 nan 0.000 0.507 243 V N -1.708 118.224 119.914 0.030 0.000 2.332 243 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 243 V C 0.795 176.881 176.094 -0.013 0.000 1.055 243 V CA 1.061 63.356 62.300 -0.008 0.000 1.038 243 V CB -0.390 31.388 31.823 -0.075 0.000 0.651 243 V HN 0.057 nan 8.190 nan 0.000 0.450 244 K N 1.843 122.231 120.400 -0.020 0.000 2.382 244 K HA 0.509 4.829 4.320 -0.000 0.000 0.275 244 K C 0.282 176.862 176.600 -0.034 0.000 1.009 244 K CA 0.642 56.913 56.287 -0.026 0.000 0.970 244 K CB 0.735 33.217 32.500 -0.030 0.000 0.934 244 K HN 0.576 nan 8.250 nan 0.000 0.479 245 A N 2.582 125.386 122.820 -0.027 0.000 2.524 245 A HA -0.039 4.281 4.320 -0.000 0.000 0.250 245 A C 1.349 178.872 177.584 -0.102 0.000 1.078 245 A CA 0.103 52.122 52.037 -0.030 0.000 0.761 245 A CB 0.054 19.058 19.000 0.007 0.000 1.012 245 A HN 0.827 nan 8.150 nan 0.000 0.500 246 Q N 1.918 121.584 119.800 -0.223 0.000 2.123 246 Q HA 0.073 4.413 4.340 -0.000 0.000 0.196 246 Q C -0.799 174.862 176.000 -0.564 0.000 0.958 246 Q CA 0.951 56.456 55.803 -0.498 0.000 0.841 246 Q CB 0.122 28.353 28.738 -0.845 0.000 0.915 246 Q HN 0.721 nan 8.270 nan 0.000 0.455 247 F N 0.959 120.934 119.950 0.042 0.000 2.375 247 F HA 0.421 4.948 4.527 -0.000 0.000 0.361 247 F C -0.791 175.029 175.800 0.033 0.000 1.117 247 F CA -1.004 57.021 58.000 0.041 0.000 1.037 247 F CB 1.475 40.506 39.000 0.052 0.000 1.192 247 F HN -0.269 nan 8.300 nan 0.000 0.452 248 V N 5.051 125.065 119.914 0.165 0.000 2.417 248 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 248 V C -0.503 175.650 176.094 0.098 0.000 1.024 248 V CA -0.799 61.562 62.300 0.102 0.000 0.861 248 V CB 1.873 33.730 31.823 0.057 0.000 0.985 248 V HN 0.533 nan 8.190 nan 0.000 0.436 249 L N 7.178 128.450 121.223 0.082 0.000 2.276 249 L HA 0.570 4.910 4.340 -0.000 0.000 0.286 249 L C 0.163 177.070 176.870 0.062 0.000 1.061 249 L CA 0.454 55.337 54.840 0.071 0.000 0.807 249 L CB 0.490 42.590 42.059 0.068 0.000 1.177 249 L HN 0.566 nan 8.230 nan 0.000 0.429 250 R N 3.212 123.748 120.500 0.061 0.000 2.873 250 R HA 0.580 4.920 4.340 -0.000 0.000 0.264 250 R C 0.775 177.116 176.300 0.069 0.000 1.026 250 R CA -0.180 55.955 56.100 0.059 0.000 1.002 250 R CB 1.594 31.922 30.300 0.047 0.000 1.174 250 R HN 0.787 nan 8.270 nan 0.000 0.488 251 A N 0.748 123.612 122.820 0.073 0.000 1.940 251 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 251 A C 2.064 179.695 177.584 0.079 0.000 1.176 251 A CA 2.357 54.446 52.037 0.086 0.000 0.631 251 A CB -0.619 18.430 19.000 0.082 0.000 0.814 251 A HN 0.820 nan 8.150 nan 0.000 0.446 252 S N 0.590 116.323 115.700 0.054 0.000 2.382 252 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 252 S C 1.165 175.806 174.600 0.068 0.000 1.027 252 S CA 1.368 59.588 58.200 0.033 0.000 0.991 252 S CB -0.643 62.553 63.200 -0.007 0.000 0.823 252 S HN 0.578 nan 8.310 nan 0.000 0.469 253 D N 1.514 121.961 120.400 0.077 0.000 2.403 253 D HA 0.046 4.686 4.640 -0.000 0.000 0.227 253 D C 1.276 177.648 176.300 0.120 0.000 0.995 253 D CA 0.514 54.581 54.000 0.112 0.000 0.928 253 D CB -0.203 40.636 40.800 0.066 0.000 0.887 253 D HN 0.466 nan 8.370 nan 0.000 0.529 254 L N 1.011 122.296 121.223 0.103 0.000 2.607 254 L HA 0.016 4.356 4.340 -0.000 0.000 0.228 254 L C 2.249 179.140 176.870 0.036 0.000 1.123 254 L CA -0.131 54.711 54.840 0.003 0.000 0.890 254 L CB -0.198 41.860 42.059 -0.002 0.000 1.103 254 L HN 0.130 nan 8.230 nan 0.000 0.468 255 H N 0.878 119.936 119.070 -0.019 0.000 2.353 255 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 255 H C 1.119 176.438 175.328 -0.017 0.000 1.090 255 H CA 1.692 57.739 56.048 -0.001 0.000 1.327 255 H CB -0.507 29.255 29.762 0.001 0.000 1.383 255 H HN 0.438 nan 8.280 nan 0.000 0.508 256 N N 1.344 119.565 118.700 -0.798 0.000 2.295 256 N HA 0.212 4.952 4.740 -0.000 0.000 0.221 256 N C -0.060 175.265 175.510 -0.308 0.000 1.129 256 N CA 0.270 52.980 53.050 -0.567 0.000 0.836 256 N CB 0.071 38.135 38.487 -0.705 0.000 1.040 256 N HN 0.442 nan 8.380 nan 0.000 0.494 257 A N 0.863 123.536 122.820 -0.244 0.000 2.316 257 A HA 0.325 4.645 4.320 -0.000 0.000 0.284 257 A C 0.280 177.788 177.584 -0.126 0.000 1.115 257 A CA -0.606 51.294 52.037 -0.229 0.000 0.812 257 A CB 0.704 19.473 19.000 -0.385 0.000 1.064 257 A HN 0.271 nan 8.150 nan 0.000 0.489 258 K N 0.925 121.260 120.400 -0.109 0.000 2.527 258 K HA 0.118 4.438 4.320 -0.000 0.000 0.278 258 K C 1.335 177.973 176.600 0.063 0.000 0.981 258 K CA 0.499 56.759 56.287 -0.045 0.000 1.009 258 K CB 0.465 32.929 32.500 -0.060 0.000 0.895 258 K HN 0.771 nan 8.250 nan 0.000 0.493 259 A N 3.124 125.974 122.820 0.050 0.000 2.019 259 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 259 A C 1.452 179.057 177.584 0.035 0.000 1.164 259 A CA 1.746 53.824 52.037 0.068 0.000 0.644 259 A CB -0.437 18.561 19.000 -0.003 0.000 0.805 259 A HN 0.920 nan 8.150 nan 0.000 0.449 260 N N -0.362 118.341 118.700 0.005 0.000 2.280 260 N HA 0.081 4.821 4.740 -0.000 0.000 0.192 260 N C 0.468 175.958 175.510 -0.032 0.000 1.109 260 N CA 0.182 53.201 53.050 -0.052 0.000 0.855 260 N CB -0.323 38.121 38.487 -0.073 0.000 0.974 260 N HN 0.556 nan 8.380 nan 0.000 0.482 261 M N 0.541 120.178 119.600 0.062 0.000 2.217 261 M HA 0.376 4.855 4.480 -0.000 0.000 0.354 261 M C -0.662 175.723 176.300 0.142 0.000 1.225 261 M CA 0.065 55.393 55.300 0.046 0.000 1.137 261 M CB 1.013 33.595 32.600 -0.029 0.000 1.576 261 M HN -0.270 nan 8.290 nan 0.000 0.461 262 K N 3.564 123.985 120.400 0.035 0.000 2.203 262 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 262 K C -1.385 175.298 176.600 0.137 0.000 0.944 262 K CA -0.762 55.558 56.287 0.055 0.000 0.829 262 K CB 2.210 34.627 32.500 -0.139 0.000 1.125 262 K HN 0.697 nan 8.250 nan 0.000 0.430 263 V N 4.294 124.340 119.914 0.221 0.000 2.364 263 V HA 0.359 4.479 4.120 -0.000 0.000 0.272 263 V C 0.315 176.612 176.094 0.339 0.000 1.036 263 V CA -0.709 61.744 62.300 0.254 0.000 0.880 263 V CB 0.630 32.638 31.823 0.309 0.000 0.991 263 V HN 0.480 nan 8.190 nan 0.000 0.460 264 L N 4.472 125.861 121.223 0.276 0.000 2.334 264 L HA 0.739 5.079 4.340 -0.000 0.000 0.270 264 L C -0.499 176.390 176.870 0.033 0.000 1.018 264 L CA -0.693 54.303 54.840 0.259 0.000 0.811 264 L CB 1.923 44.192 42.059 0.350 0.000 1.271 264 L HN 0.632 nan 8.230 nan 0.000 0.443 265 H N 1.535 120.510 119.070 -0.159 0.000 3.137 265 H HA 0.192 4.748 4.556 -0.000 0.000 0.336 265 H C -2.569 172.621 175.328 -0.230 0.000 1.055 265 H CA -1.237 54.595 56.048 -0.361 0.000 1.349 265 H CB 2.757 32.313 29.762 -0.343 0.000 1.939 265 H HN 0.183 nan 8.280 nan 0.000 0.487 266 P HA -0.001 nan 4.420 nan 0.000 0.220 266 P C -0.041 177.391 177.300 0.220 0.000 1.148 266 P CA 0.659 63.830 63.100 0.118 0.000 0.803 266 P CB 0.345 32.091 31.700 0.078 0.000 0.782 267 L N -4.404 117.069 121.223 0.417 0.000 0.584 267 L HA -0.118 4.222 4.340 -0.000 0.000 0.356 267 L C -2.437 174.512 176.870 0.131 0.000 0.992 267 L CA -0.993 53.888 54.840 0.068 0.000 1.223 267 L CB -1.596 40.474 42.059 0.017 0.000 0.009 267 L HN -0.036 nan 8.230 nan 0.000 0.091 268 P HA 0.324 nan 4.420 nan 0.000 0.276 268 P C -1.256 175.955 177.300 -0.148 0.000 1.252 268 P CA -0.535 62.541 63.100 -0.041 0.000 0.802 268 P CB 0.590 32.294 31.700 0.005 0.000 1.035 269 R N 0.439 120.738 120.500 -0.334 0.000 2.540 269 R HA 0.582 4.921 4.340 -0.000 0.000 0.287 269 R C -0.318 175.905 176.300 -0.128 0.000 0.980 269 R CA -0.848 55.026 56.100 -0.376 0.000 0.966 269 R CB 0.680 30.608 30.300 -0.622 0.000 1.106 269 R HN 0.128 nan 8.270 nan 0.000 0.480 270 V N 0.670 120.557 119.914 -0.045 0.000 3.064 270 V HA -0.027 4.093 4.120 -0.000 0.000 0.215 270 V C 1.009 177.087 176.094 -0.026 0.000 1.167 270 V CA 1.188 63.474 62.300 -0.023 0.000 1.286 270 V CB -0.029 31.794 31.823 0.000 0.000 1.103 270 V HN 1.061 nan 8.190 nan 0.000 0.510 271 D N -0.370 120.024 120.400 -0.009 0.000 2.500 271 D HA -0.054 4.585 4.640 -0.000 0.000 0.217 271 D C 1.460 177.763 176.300 0.005 0.000 1.159 271 D CA 0.404 54.401 54.000 -0.006 0.000 0.828 271 D CB -0.109 40.690 40.800 -0.002 0.000 1.039 271 D HN 0.592 nan 8.370 nan 0.000 0.512 272 E N 1.228 121.440 120.200 0.020 0.000 2.265 272 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 272 E C 0.223 176.841 176.600 0.031 0.000 0.996 272 E CA 0.456 56.885 56.400 0.048 0.000 0.832 272 E CB -0.026 29.728 29.700 0.090 0.000 0.756 272 E HN 0.303 nan 8.360 nan 0.000 0.491 273 I N 1.372 121.927 120.570 -0.025 0.000 2.439 273 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 273 I C -0.129 175.970 176.117 -0.030 0.000 1.021 273 I CA -0.757 60.514 61.300 -0.048 0.000 1.091 273 I CB 1.839 39.723 38.000 -0.194 0.000 1.242 273 I HN 0.030 nan 8.210 nan 0.000 0.439 274 A N 3.377 126.206 122.820 0.016 0.000 2.483 274 A HA 0.328 4.648 4.320 -0.000 0.000 0.238 274 A C 1.477 179.091 177.584 0.050 0.000 1.070 274 A CA 0.468 52.524 52.037 0.030 0.000 0.770 274 A CB 0.019 19.044 19.000 0.042 0.000 1.008 274 A HN 0.901 nan 8.150 nan 0.000 0.497 275 T N -1.095 113.492 114.554 0.056 0.000 3.051 275 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 275 T C 0.854 175.620 174.700 0.109 0.000 1.127 275 T CA 1.315 63.470 62.100 0.093 0.000 1.107 275 T CB -0.387 68.531 68.868 0.083 0.000 0.898 275 T HN 0.767 nan 8.240 nan 0.000 0.517 276 D N 1.119 121.571 120.400 0.088 0.000 2.347 276 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 276 D C 1.743 178.109 176.300 0.110 0.000 0.976 276 D CA 0.133 54.184 54.000 0.086 0.000 0.884 276 D CB -0.583 40.256 40.800 0.065 0.000 0.915 276 D HN 0.425 nan 8.370 nan 0.000 0.526 277 V N 0.938 120.935 119.914 0.137 0.000 2.871 277 V HA -0.143 3.976 4.120 -0.000 0.000 0.256 277 V C 1.549 177.768 176.094 0.209 0.000 1.082 277 V CA 1.373 63.779 62.300 0.176 0.000 1.105 277 V CB -0.393 31.551 31.823 0.202 0.000 0.713 277 V HN 0.035 nan 8.190 nan 0.000 0.473 278 D N 0.847 121.382 120.400 0.224 0.000 2.182 278 D HA -0.156 4.483 4.640 -0.000 0.000 0.201 278 D C 1.882 178.250 176.300 0.114 0.000 0.986 278 D CA 1.202 55.326 54.000 0.206 0.000 0.847 278 D CB -0.164 40.791 40.800 0.259 0.000 0.942 278 D HN 0.429 nan 8.370 nan 0.000 0.467 279 K N 0.220 120.682 120.400 0.103 0.000 2.437 279 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 279 K C 0.391 177.030 176.600 0.066 0.000 1.024 279 K CA 0.044 56.374 56.287 0.072 0.000 1.148 279 K CB 0.371 32.908 32.500 0.063 0.000 0.860 279 K HN 0.171 nan 8.250 nan 0.000 0.515 280 T N -2.480 112.125 114.554 0.084 0.000 2.895 280 T HA 0.267 4.617 4.350 -0.000 0.000 0.283 280 T C -2.213 172.513 174.700 0.043 0.000 1.014 280 T CA -2.265 59.884 62.100 0.081 0.000 1.037 280 T CB 1.832 70.794 68.868 0.157 0.000 1.006 280 T HN -0.267 nan 8.240 nan 0.000 0.468 281 P HA -0.121 nan 4.420 nan 0.000 0.222 281 P C 1.182 178.406 177.300 -0.127 0.000 1.142 281 P CA 1.019 64.052 63.100 -0.111 0.000 0.788 281 P CB -0.040 31.513 31.700 -0.245 0.000 0.767 282 H N -0.779 118.337 119.070 0.078 0.000 2.403 282 H HA 0.206 4.762 4.556 -0.000 0.000 0.298 282 H C 0.991 176.392 175.328 0.122 0.000 1.059 282 H CA 0.488 56.579 56.048 0.072 0.000 1.363 282 H CB -0.630 29.166 29.762 0.058 0.000 1.410 282 H HN 0.043 nan 8.280 nan 0.000 0.528 283 A N 0.951 123.881 122.820 0.184 0.000 2.548 283 A HA -0.068 4.252 4.320 -0.000 0.000 0.247 283 A C 0.411 177.957 177.584 -0.063 0.000 1.067 283 A CA 0.241 52.237 52.037 -0.069 0.000 0.757 283 A CB -0.348 18.516 19.000 -0.227 0.000 0.996 283 A HN 0.730 nan 8.150 nan 0.000 0.504 284 W N 3.425 124.456 121.300 -0.448 0.000 1.780 284 W HA 0.051 4.711 4.660 -0.000 0.000 0.256 284 W C 0.246 176.624 176.519 -0.234 0.000 0.844 284 W CA 0.102 57.294 57.345 -0.255 0.000 1.227 284 W CB 0.160 29.580 29.460 -0.066 0.000 1.006 284 W HN 1.061 nan 8.180 nan 0.000 0.493 285 Y N -1.070 119.190 120.300 -0.067 0.000 2.207 285 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 285 Y C 1.820 177.579 175.900 -0.235 0.000 1.156 285 Y CA 1.222 59.204 58.100 -0.196 0.000 1.182 285 Y CB -1.743 36.489 38.460 -0.381 0.000 0.979 285 Y HN -0.228 nan 8.280 nan 0.000 0.521 286 F N 0.417 120.288 119.950 -0.131 0.000 2.259 286 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 286 F C 2.226 177.902 175.800 -0.206 0.000 1.088 286 F CA 0.736 58.666 58.000 -0.117 0.000 1.358 286 F CB -0.905 38.010 39.000 -0.143 0.000 1.040 286 F HN 0.044 nan 8.300 nan 0.000 0.505 287 Q N 0.037 119.668 119.800 -0.281 0.000 2.079 287 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 287 Q C 2.287 178.212 176.000 -0.125 0.000 0.974 287 Q CA 1.463 57.012 55.803 -0.423 0.000 0.840 287 Q CB -0.522 27.445 28.738 -1.285 0.000 0.898 287 Q HN 0.496 nan 8.270 nan 0.000 0.430 288 Q N -0.157 119.617 119.800 -0.043 0.000 2.135 288 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 288 Q C 1.816 177.898 176.000 0.137 0.000 0.981 288 Q CA 1.523 57.419 55.803 0.155 0.000 0.856 288 Q CB -0.166 28.702 28.738 0.218 0.000 0.902 288 Q HN 0.403 nan 8.270 nan 0.000 0.425 289 A N 0.537 123.423 122.820 0.110 0.000 1.873 289 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 289 A C 2.322 179.937 177.584 0.052 0.000 1.186 289 A CA 1.545 53.644 52.037 0.103 0.000 0.616 289 A CB -1.352 17.744 19.000 0.160 0.000 0.823 289 A HN 0.603 nan 8.150 nan 0.000 0.442 290 G N -0.309 108.517 108.800 0.043 0.000 2.450 290 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 290 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 290 G C 1.339 176.229 174.900 -0.016 0.000 1.130 290 G CA 1.061 46.158 45.100 -0.005 0.000 0.760 290 G HN 0.708 nan 8.290 nan 0.000 0.557 291 N N 0.416 119.205 118.700 0.148 0.000 2.520 291 N HA -0.031 4.709 4.740 -0.000 0.000 0.185 291 N C 2.263 177.826 175.510 0.089 0.000 1.068 291 N CA 0.316 53.558 53.050 0.320 0.000 0.911 291 N CB -0.060 38.733 38.487 0.511 0.000 0.961 291 N HN 0.343 nan 8.380 nan 0.000 0.446 292 G N 0.892 109.677 108.800 -0.025 0.000 2.448 292 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 292 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 292 G C 1.362 176.113 174.900 -0.249 0.000 1.127 292 G CA 0.494 45.527 45.100 -0.112 0.000 0.766 292 G HN 0.152 nan 8.290 nan 0.000 0.552 293 I N 0.291 120.634 120.570 -0.378 0.000 2.252 293 I HA -0.010 4.160 4.170 -0.000 0.000 0.245 293 I C 2.255 178.073 176.117 -0.498 0.000 1.102 293 I CA 0.763 61.758 61.300 -0.508 0.000 1.385 293 I CB -0.475 37.086 38.000 -0.730 0.000 1.064 293 I HN 0.097 nan 8.210 nan 0.000 0.414 294 F N 0.430 120.300 119.950 -0.133 0.000 2.149 294 F HA 0.017 4.544 4.527 -0.000 0.000 0.294 294 F C 2.538 178.148 175.800 -0.317 0.000 1.095 294 F CA 0.877 58.742 58.000 -0.225 0.000 1.276 294 F CB -1.533 37.295 39.000 -0.288 0.000 1.023 294 F HN -0.021 nan 8.300 nan 0.000 0.480 295 A N 0.431 123.131 122.820 -0.201 0.000 1.883 295 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 295 A C 2.305 179.798 177.584 -0.152 0.000 1.186 295 A CA 1.802 53.717 52.037 -0.203 0.000 0.624 295 A CB -0.758 18.172 19.000 -0.118 0.000 0.822 295 A HN 0.317 nan 8.150 nan 0.000 0.444 296 R N -0.881 119.484 120.500 -0.224 0.000 2.148 296 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 296 R C 2.444 178.683 176.300 -0.101 0.000 1.088 296 R CA 1.237 57.164 56.100 -0.288 0.000 0.985 296 R CB -0.186 29.683 30.300 -0.717 0.000 0.880 296 R HN 0.683 nan 8.270 nan 0.000 0.451 297 Q N -0.162 119.592 119.800 -0.077 0.000 2.046 297 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 297 Q C 2.242 178.256 176.000 0.024 0.000 0.975 297 Q CA 1.400 57.203 55.803 -0.001 0.000 0.836 297 Q CB -0.087 28.660 28.738 0.015 0.000 0.896 297 Q HN 0.340 nan 8.270 nan 0.000 0.428 298 A N 1.040 123.859 122.820 -0.001 0.000 1.892 298 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 298 A C 2.054 179.662 177.584 0.040 0.000 1.188 298 A CA 1.432 53.475 52.037 0.009 0.000 0.631 298 A CB -0.800 18.183 19.000 -0.029 0.000 0.822 298 A HN 0.342 nan 8.150 nan 0.000 0.447 299 L N -0.377 120.873 121.223 0.046 0.000 2.017 299 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 299 L C 2.421 179.358 176.870 0.112 0.000 1.073 299 L CA 1.750 56.643 54.840 0.089 0.000 0.745 299 L CB -0.484 41.647 42.059 0.120 0.000 0.894 299 L HN 0.433 nan 8.230 nan 0.000 0.432 300 L N -1.040 120.262 121.223 0.132 0.000 2.046 300 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 300 L C 2.629 179.557 176.870 0.096 0.000 1.077 300 L CA 1.218 56.135 54.840 0.129 0.000 0.747 300 L CB -0.854 41.292 42.059 0.146 0.000 0.896 300 L HN 0.381 nan 8.230 nan 0.000 0.432 301 A N 0.102 122.970 122.820 0.081 0.000 1.877 301 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 301 A C 2.214 179.851 177.584 0.089 0.000 1.186 301 A CA 1.462 53.543 52.037 0.074 0.000 0.620 301 A CB -0.710 18.324 19.000 0.056 0.000 0.822 301 A HN 0.369 nan 8.150 nan 0.000 0.443 302 L N -0.527 120.749 121.223 0.089 0.000 2.141 302 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 302 L C 2.336 179.293 176.870 0.146 0.000 1.094 302 L CA 0.743 55.646 54.840 0.105 0.000 0.763 302 L CB -0.365 41.745 42.059 0.086 0.000 0.908 302 L HN 0.246 nan 8.230 nan 0.000 0.437 303 V N -0.425 119.558 119.914 0.114 0.000 2.649 303 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 303 V C 1.870 178.012 176.094 0.079 0.000 1.054 303 V CA 1.135 63.478 62.300 0.072 0.000 1.073 303 V CB -0.034 31.809 31.823 0.034 0.000 0.699 303 V HN 0.356 nan 8.190 nan 0.000 0.463 304 L N -0.362 120.942 121.223 0.134 0.000 2.640 304 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 304 L C 0.303 177.335 176.870 0.270 0.000 1.123 304 L CA 0.209 55.146 54.840 0.161 0.000 0.900 304 L CB 0.073 42.190 42.059 0.097 0.000 1.146 304 L HN 0.271 nan 8.230 nan 0.000 0.484 305 N N 0.236 119.108 118.700 0.287 0.000 2.448 305 N HA 0.195 4.935 4.740 -0.000 0.000 0.279 305 N C 0.453 175.943 175.510 -0.033 0.000 1.025 305 N CA -0.242 52.888 53.050 0.134 0.000 0.898 305 N CB 2.303 40.828 38.487 0.064 0.000 1.303 305 N HN 0.017 nan 8.380 nan 0.000 0.495 306 R N 1.356 121.536 120.500 -0.534 0.000 2.073 306 R HA -0.079 4.260 4.340 -0.000 0.000 0.234 306 R C -0.539 175.525 176.300 -0.393 0.000 1.134 306 R CA 1.534 56.995 56.100 -1.065 0.000 0.952 306 R CB 0.199 29.890 30.300 -1.015 0.000 0.850 306 R HN 0.497 nan 8.270 nan 0.000 0.433 307 D N -0.548 119.716 120.400 -0.226 0.000 2.505 307 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 307 D C -1.890 174.374 176.300 -0.059 0.000 1.082 307 D CA -0.465 53.466 54.000 -0.114 0.000 0.839 307 D CB 1.772 42.514 40.800 -0.097 0.000 1.317 307 D HN -0.073 nan 8.370 nan 0.000 0.497 308 L N 3.777 124.983 121.223 -0.029 0.000 2.381 308 L HA 0.644 4.984 4.340 -0.000 0.000 0.274 308 L C -1.583 175.285 176.870 -0.002 0.000 0.988 308 L CA -0.904 53.932 54.840 -0.006 0.000 0.824 308 L CB 1.929 43.995 42.059 0.012 0.000 1.263 308 L HN 0.237 nan 8.230 nan 0.000 0.410 309 V N 6.943 126.857 119.914 -0.000 0.000 2.385 309 V HA 0.606 4.726 4.120 -0.000 0.000 0.277 309 V C -0.967 175.131 176.094 0.007 0.000 1.012 309 V CA -0.141 62.160 62.300 0.002 0.000 0.832 309 V CB 1.038 32.860 31.823 -0.002 0.000 1.028 309 V HN 0.732 nan 8.190 nan 0.000 0.436 310 L N 0.000 121.229 121.223 0.011 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.847 54.840 0.012 0.000 0.813 310 L CB 0.000 42.069 42.059 0.016 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502