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 1raa_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 SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 51.975 52.037 -0.104 0.000 0.836 1 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 2 N N 1.583 120.287 118.700 0.008 0.000 2.483 2 N HA 0.560 5.300 4.740 -0.000 0.000 0.269 2 N C -1.303 174.259 175.510 0.087 0.000 1.209 2 N CA -0.955 52.124 53.050 0.048 0.000 0.969 2 N CB 0.753 39.272 38.487 0.053 0.000 1.173 2 N HN 0.252 nan 8.380 nan 0.000 0.475 3 P HA -0.116 nan 4.420 nan 0.000 0.222 3 P C 0.782 178.122 177.300 0.067 0.000 1.147 3 P CA 1.137 64.275 63.100 0.063 0.000 0.790 3 P CB 0.220 31.947 31.700 0.045 0.000 0.780 4 L N -2.408 118.861 121.223 0.077 0.000 2.592 4 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 4 L C 1.069 177.972 176.870 0.055 0.000 1.127 4 L CA -0.486 54.387 54.840 0.055 0.000 0.884 4 L CB -0.722 41.371 42.059 0.056 0.000 1.065 4 L HN -0.077 nan 8.230 nan 0.000 0.457 5 Y N 2.179 122.472 120.300 -0.011 0.000 2.802 5 Y HA -0.117 4.432 4.550 -0.000 0.000 0.333 5 Y C 1.158 177.033 175.900 -0.043 0.000 1.244 5 Y CA 0.123 58.212 58.100 -0.019 0.000 1.558 5 Y CB -0.041 38.412 38.460 -0.011 0.000 1.233 5 Y HN 0.207 nan 8.280 nan 0.000 0.547 6 Q N 2.076 121.445 119.800 -0.718 0.000 2.481 6 Q HA -0.304 4.035 4.340 -0.000 0.000 0.272 6 Q C -0.665 175.081 176.000 -0.423 0.000 1.157 6 Q CA 1.367 56.790 55.803 -0.633 0.000 0.935 6 Q CB -0.654 27.600 28.738 -0.806 0.000 1.338 6 Q HN 0.739 nan 8.270 nan 0.000 0.494 7 K N -0.055 120.167 120.400 -0.296 0.000 2.098 7 K HA 0.281 4.600 4.320 -0.000 0.000 0.258 7 K C -0.767 175.668 176.600 -0.276 0.000 0.973 7 K CA -0.778 55.357 56.287 -0.253 0.000 0.898 7 K CB 0.677 33.118 32.500 -0.098 0.000 1.057 7 K HN 0.174 nan 8.250 nan 0.000 0.447 8 H N 3.193 122.244 119.070 -0.031 0.000 2.604 8 H HA 0.185 4.741 4.556 -0.000 0.000 0.306 8 H C -0.454 174.876 175.328 0.004 0.000 1.075 8 H CA -0.420 55.616 56.048 -0.020 0.000 1.357 8 H CB 0.639 30.385 29.762 -0.026 0.000 1.426 8 H HN 0.310 nan 8.280 nan 0.000 0.470 9 I N 5.248 125.886 120.570 0.113 0.000 2.282 9 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 9 I C 1.115 177.296 176.117 0.106 0.000 1.090 9 I CA 0.502 61.862 61.300 0.100 0.000 1.231 9 I CB 0.078 38.142 38.000 0.107 0.000 1.434 9 I HN 0.584 nan 8.210 nan 0.000 0.487 10 I N 1.998 122.623 120.570 0.091 0.000 3.812 10 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 10 I C 0.768 176.928 176.117 0.071 0.000 1.206 10 I CA 0.388 61.730 61.300 0.070 0.000 1.370 10 I CB 0.544 38.570 38.000 0.044 0.000 1.328 10 I HN 0.490 nan 8.210 nan 0.000 0.453 11 S N -0.392 115.349 115.700 0.069 0.000 2.569 11 S HA 0.387 4.856 4.470 -0.000 0.000 0.280 11 S C 0.595 175.238 174.600 0.073 0.000 1.111 11 S CA -0.617 57.625 58.200 0.069 0.000 0.887 11 S CB 1.478 64.709 63.200 0.051 0.000 1.095 11 S HN 0.048 nan 8.310 nan 0.000 0.476 12 I N 3.202 123.820 120.570 0.079 0.000 2.394 12 I HA -0.028 4.142 4.170 -0.000 0.000 0.251 12 I C 1.531 177.686 176.117 0.063 0.000 1.136 12 I CA 1.192 62.538 61.300 0.078 0.000 1.425 12 I CB -1.277 36.773 38.000 0.084 0.000 1.079 12 I HN 0.644 nan 8.210 nan 0.000 0.425 13 N N 1.127 119.859 118.700 0.054 0.000 2.519 13 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 13 N C 0.922 176.452 175.510 0.033 0.000 1.062 13 N CA 0.892 53.967 53.050 0.040 0.000 0.910 13 N CB -0.152 38.356 38.487 0.035 0.000 0.958 13 N HN 0.358 nan 8.380 nan 0.000 0.445 14 D N -0.530 119.893 120.400 0.039 0.000 2.369 14 D HA 0.125 4.765 4.640 -0.000 0.000 0.211 14 D C -0.052 176.270 176.300 0.036 0.000 1.077 14 D CA 0.106 54.126 54.000 0.034 0.000 0.842 14 D CB 0.708 41.530 40.800 0.037 0.000 0.947 14 D HN 0.210 nan 8.370 nan 0.000 0.509 15 L N 1.317 122.566 121.223 0.044 0.000 2.296 15 L HA 0.255 4.595 4.340 -0.000 0.000 0.286 15 L C 0.915 177.805 176.870 0.034 0.000 1.023 15 L CA -0.642 54.226 54.840 0.047 0.000 0.812 15 L CB 1.802 43.900 42.059 0.066 0.000 1.223 15 L HN -0.143 nan 8.230 nan 0.000 0.421 16 S N 2.849 118.561 115.700 0.020 0.000 2.641 16 S HA 0.265 4.735 4.470 -0.000 0.000 0.261 16 S C 1.096 175.684 174.600 -0.020 0.000 1.257 16 S CA -0.502 57.692 58.200 -0.009 0.000 0.983 16 S CB 1.243 64.436 63.200 -0.011 0.000 0.990 16 S HN 0.722 nan 8.310 nan 0.000 0.572 17 R N 0.219 120.660 120.500 -0.098 0.000 2.081 17 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 17 R C 1.206 177.493 176.300 -0.022 0.000 1.131 17 R CA 1.927 57.916 56.100 -0.185 0.000 0.960 17 R CB -0.721 29.361 30.300 -0.362 0.000 0.856 17 R HN 0.742 nan 8.270 nan 0.000 0.436 18 D N 0.500 120.893 120.400 -0.011 0.000 2.144 18 D HA -0.138 4.501 4.640 -0.000 0.000 0.200 18 D C 1.393 177.726 176.300 0.056 0.000 0.978 18 D CA 1.031 55.048 54.000 0.029 0.000 0.833 18 D CB -0.187 40.622 40.800 0.015 0.000 0.961 18 D HN 0.257 nan 8.370 nan 0.000 0.470 19 D N 0.642 121.072 120.400 0.051 0.000 2.084 19 D HA -0.070 4.570 4.640 -0.000 0.000 0.196 19 D C 2.467 178.822 176.300 0.091 0.000 0.985 19 D CA 0.333 54.371 54.000 0.063 0.000 0.826 19 D CB -0.296 40.537 40.800 0.055 0.000 0.978 19 D HN 0.209 nan 8.370 nan 0.000 0.456 20 L N 0.808 122.104 121.223 0.121 0.000 2.012 20 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 20 L C 2.070 179.055 176.870 0.191 0.000 1.073 20 L CA 1.213 56.159 54.840 0.177 0.000 0.748 20 L CB -0.502 41.722 42.059 0.275 0.000 0.891 20 L HN 0.082 nan 8.230 nan 0.000 0.431 21 N N -0.297 118.528 118.700 0.208 0.000 2.142 21 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 21 N C 1.794 177.378 175.510 0.123 0.000 1.023 21 N CA 0.621 53.781 53.050 0.183 0.000 0.852 21 N CB -0.058 38.536 38.487 0.179 0.000 0.998 21 N HN 0.119 nan 8.380 nan 0.000 0.424 22 L N 1.457 122.739 121.223 0.098 0.000 2.013 22 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 22 L C 2.004 178.915 176.870 0.068 0.000 1.073 22 L CA 1.511 56.396 54.840 0.075 0.000 0.753 22 L CB -0.686 41.411 42.059 0.064 0.000 0.890 22 L HN -0.037 nan 8.230 nan 0.000 0.432 23 V N -0.690 119.265 119.914 0.069 0.000 2.343 23 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 23 V C 2.517 178.632 176.094 0.036 0.000 1.051 23 V CA 1.733 64.061 62.300 0.046 0.000 1.036 23 V CB -0.540 31.312 31.823 0.048 0.000 0.654 23 V HN 0.389 nan 8.190 nan 0.000 0.451 24 L N -0.074 121.199 121.223 0.082 0.000 2.240 24 L HA 0.069 4.409 4.340 -0.000 0.000 0.211 24 L C 2.415 179.366 176.870 0.135 0.000 1.106 24 L CA 1.800 56.713 54.840 0.122 0.000 0.793 24 L CB -0.892 41.285 42.059 0.195 0.000 0.927 24 L HN 0.270 nan 8.230 nan 0.000 0.446 25 A N -1.779 121.103 122.820 0.103 0.000 1.970 25 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 25 A C 2.299 179.923 177.584 0.065 0.000 1.170 25 A CA 1.799 53.891 52.037 0.093 0.000 0.645 25 A CB -0.689 18.357 19.000 0.077 0.000 0.816 25 A HN 0.366 nan 8.150 nan 0.000 0.447 26 T N 0.240 114.819 114.554 0.042 0.000 2.857 26 T HA 0.045 4.394 4.350 -0.000 0.000 0.266 26 T C 2.214 176.914 174.700 0.001 0.000 1.048 26 T CA 1.276 63.391 62.100 0.025 0.000 1.139 26 T CB -0.318 68.564 68.868 0.024 0.000 0.874 26 T HN 0.552 nan 8.240 nan 0.000 0.455 27 A N 1.511 124.294 122.820 -0.062 0.000 1.933 27 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 27 A C 2.629 180.161 177.584 -0.087 0.000 1.175 27 A CA 1.795 53.726 52.037 -0.177 0.000 0.628 27 A CB -1.053 17.582 19.000 -0.608 0.000 0.814 27 A HN 0.498 nan 8.150 nan 0.000 0.444 28 A N -0.261 122.601 122.820 0.070 0.000 1.902 28 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 28 A C 2.123 179.726 177.584 0.031 0.000 1.181 28 A CA 1.931 54.061 52.037 0.154 0.000 0.623 28 A CB -0.412 18.700 19.000 0.186 0.000 0.818 28 A HN 0.540 nan 8.150 nan 0.000 0.443 29 K N -0.431 119.985 120.400 0.026 0.000 2.025 29 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 29 K C 1.816 178.418 176.600 0.003 0.000 1.049 29 K CA 1.367 57.661 56.287 0.012 0.000 0.933 29 K CB -0.375 32.138 32.500 0.022 0.000 0.714 29 K HN 0.439 nan 8.250 nan 0.000 0.438 30 L N 1.110 122.345 121.223 0.021 0.000 2.191 30 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 30 L C 2.507 179.394 176.870 0.030 0.000 1.103 30 L CA 1.172 56.050 54.840 0.064 0.000 0.769 30 L CB -0.282 41.854 42.059 0.129 0.000 0.908 30 L HN 0.182 nan 8.230 nan 0.000 0.438 31 K N 0.089 120.382 120.400 -0.178 0.000 2.103 31 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 31 K C 2.101 178.543 176.600 -0.263 0.000 1.052 31 K CA 1.092 57.010 56.287 -0.615 0.000 0.945 31 K CB 0.042 32.008 32.500 -0.890 0.000 0.722 31 K HN 0.259 nan 8.250 nan 0.000 0.443 32 A N 1.022 123.766 122.820 -0.127 0.000 1.835 32 A HA -0.069 4.250 4.320 -0.000 0.000 0.213 32 A C 0.869 178.438 177.584 -0.024 0.000 1.210 32 A CA 1.079 53.078 52.037 -0.063 0.000 0.605 32 A CB -0.324 18.656 19.000 -0.034 0.000 0.860 32 A HN 0.461 nan 8.150 nan 0.000 0.447 33 N N 0.825 119.523 118.700 -0.004 0.000 2.518 33 N HA 0.304 5.044 4.740 -0.000 0.000 0.254 33 N C -3.021 172.507 175.510 0.030 0.000 0.979 33 N CA -1.765 51.293 53.050 0.013 0.000 0.930 33 N CB 1.597 40.091 38.487 0.012 0.000 1.152 33 N HN 0.160 nan 8.380 nan 0.000 0.505 34 P HA 0.040 nan 4.420 nan 0.000 0.272 34 P C -1.207 176.122 177.300 0.048 0.000 1.230 34 P CA -0.005 63.134 63.100 0.066 0.000 0.788 34 P CB 0.913 32.663 31.700 0.082 0.000 0.949 35 Q N 1.820 121.651 119.800 0.051 0.000 3.064 35 Q HA 0.211 4.550 4.340 -0.000 0.000 0.258 35 Q C -1.909 174.110 176.000 0.032 0.000 0.972 35 Q CA -1.450 54.375 55.803 0.036 0.000 0.761 35 Q CB 1.789 30.547 28.738 0.033 0.000 1.281 35 Q HN 0.429 nan 8.270 nan 0.000 0.455 36 P HA -0.017 nan 4.420 nan 0.000 0.245 36 P C 0.189 177.497 177.300 0.015 0.000 1.212 36 P CA 0.766 63.882 63.100 0.028 0.000 0.774 36 P CB 0.684 32.402 31.700 0.029 0.000 0.999 37 E N -1.129 119.072 120.200 0.001 0.000 2.759 37 E HA 0.098 4.447 4.350 -0.000 0.000 0.220 37 E C 1.292 177.874 176.600 -0.029 0.000 0.974 37 E CA -0.313 56.072 56.400 -0.025 0.000 1.148 37 E CB -0.089 29.589 29.700 -0.036 0.000 1.059 37 E HN 0.084 nan 8.360 nan 0.000 0.493 38 L N 0.550 121.770 121.223 -0.005 0.000 2.046 38 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 38 L C 1.480 178.351 176.870 0.002 0.000 1.077 38 L CA 1.757 56.598 54.840 0.002 0.000 0.747 38 L CB -0.040 42.030 42.059 0.018 0.000 0.896 38 L HN 0.123 nan 8.230 nan 0.000 0.432 39 L N 0.228 121.452 121.223 0.003 0.000 2.912 39 L HA 0.149 4.489 4.340 -0.000 0.000 0.240 39 L C 0.530 177.394 176.870 -0.010 0.000 1.262 39 L CA -0.256 54.591 54.840 0.011 0.000 1.058 39 L CB -0.440 41.633 42.059 0.023 0.000 1.383 39 L HN 0.122 nan 8.230 nan 0.000 0.512 40 K N 0.757 121.113 120.400 -0.073 0.000 2.489 40 K HA -0.068 4.252 4.320 -0.000 0.000 0.278 40 K C 0.298 176.804 176.600 -0.156 0.000 1.000 40 K CA 0.610 56.778 56.287 -0.198 0.000 1.012 40 K CB 0.137 32.420 32.500 -0.362 0.000 0.903 40 K HN 0.410 nan 8.250 nan 0.000 0.485 41 H N -0.217 118.875 119.070 0.037 0.000 3.642 41 H HA -0.155 4.400 4.556 -0.000 0.000 0.185 41 H C -0.286 175.065 175.328 0.038 0.000 0.992 41 H CA 0.841 56.910 56.048 0.036 0.000 1.216 41 H CB -0.531 29.252 29.762 0.034 0.000 1.055 41 H HN 0.483 nan 8.280 nan 0.000 0.351 42 K N 1.645 122.124 120.400 0.132 0.000 2.154 42 K HA 0.498 4.818 4.320 -0.000 0.000 0.264 42 K C 0.115 176.761 176.600 0.077 0.000 1.008 42 K CA -0.277 56.066 56.287 0.093 0.000 0.937 42 K CB 1.924 34.462 32.500 0.065 0.000 1.002 42 K HN -0.029 nan 8.250 nan 0.000 0.469 43 V N 4.058 124.013 119.914 0.070 0.000 2.531 43 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 43 V C -0.270 175.852 176.094 0.047 0.000 1.034 43 V CA -0.855 61.483 62.300 0.064 0.000 0.865 43 V CB 1.671 33.546 31.823 0.087 0.000 0.995 43 V HN 0.555 nan 8.190 nan 0.000 0.424 44 I N 3.348 123.930 120.570 0.020 0.000 2.603 44 I HA 0.766 4.935 4.170 -0.000 0.000 0.300 44 I C 0.413 176.526 176.117 -0.006 0.000 1.017 44 I CA -0.291 61.008 61.300 -0.000 0.000 1.098 44 I CB 2.030 40.017 38.000 -0.022 0.000 1.279 44 I HN 0.693 nan 8.210 nan 0.000 0.437 45 A N 3.300 126.107 122.820 -0.021 0.000 2.301 45 A HA 0.633 4.952 4.320 -0.000 0.000 0.312 45 A C -0.120 177.406 177.584 -0.098 0.000 1.182 45 A CA -0.326 51.691 52.037 -0.034 0.000 0.826 45 A CB 0.844 19.828 19.000 -0.027 0.000 1.134 45 A HN 0.578 nan 8.150 nan 0.000 0.501 46 S N 1.894 117.526 115.700 -0.112 0.000 2.426 46 S HA 0.346 4.816 4.470 -0.000 0.000 0.236 46 S C -0.704 173.742 174.600 -0.257 0.000 1.368 46 S CA -0.506 57.635 58.200 -0.099 0.000 1.154 46 S CB -0.711 62.479 63.200 -0.016 0.000 1.037 46 S HN 0.710 nan 8.310 nan 0.000 0.481 47 C N 5.474 124.485 119.300 -0.481 0.000 2.227 47 C HA 0.476 4.936 4.460 -0.000 0.000 0.333 47 C C -0.302 174.119 174.990 -0.948 0.000 1.145 47 C CA -0.680 57.706 59.018 -1.054 0.000 1.643 47 C CB -2.078 25.209 27.740 -0.754 0.000 2.185 47 C HN 0.773 nan 8.230 nan 0.000 0.497 48 F N 3.035 122.459 119.950 -0.877 0.000 2.311 48 F HA 0.371 4.898 4.527 -0.000 0.000 0.371 48 F C 0.714 176.350 175.800 -0.273 0.000 1.083 48 F CA -0.996 56.784 58.000 -0.367 0.000 1.113 48 F CB 0.325 39.191 39.000 -0.223 0.000 1.349 48 F HN 0.548 nan 8.300 nan 0.000 0.470 49 F N 0.300 120.243 119.950 -0.012 0.000 2.502 49 F HA -0.032 4.494 4.527 -0.000 0.000 0.298 49 F C 1.213 177.029 175.800 0.026 0.000 1.111 49 F CA 0.441 58.511 58.000 0.117 0.000 1.445 49 F CB 0.004 38.992 39.000 -0.021 0.000 1.081 49 F HN 0.305 nan 8.300 nan 0.000 0.558 50 E N 0.853 121.158 120.200 0.175 0.000 2.210 50 E HA 0.596 4.945 4.350 -0.000 0.000 0.266 50 E C -0.813 175.890 176.600 0.171 0.000 0.883 50 E CA -0.993 55.478 56.400 0.118 0.000 0.761 50 E CB 1.649 31.390 29.700 0.069 0.000 1.156 50 E HN 0.012 nan 8.360 nan 0.000 0.412 51 A N 3.037 125.944 122.820 0.145 0.000 2.407 51 A HA 0.386 4.705 4.320 -0.000 0.000 0.248 51 A C -0.046 177.640 177.584 0.170 0.000 1.082 51 A CA 0.031 52.160 52.037 0.153 0.000 0.785 51 A CB 0.786 19.837 19.000 0.085 0.000 1.020 51 A HN 0.453 nan 8.150 nan 0.000 0.489 52 S N 1.270 117.073 115.700 0.171 0.000 2.397 52 S HA 0.296 4.766 4.470 -0.000 0.000 0.190 52 S C 0.817 175.404 174.600 -0.022 0.000 1.100 52 S CA 0.034 58.314 58.200 0.133 0.000 1.150 52 S CB 0.028 63.389 63.200 0.268 0.000 1.302 52 S HN 0.747 nan 8.310 nan 0.000 0.417 53 T N 4.530 119.061 114.554 -0.037 0.000 2.635 53 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 53 T C 2.196 176.854 174.700 -0.071 0.000 1.040 53 T CA 1.161 63.211 62.100 -0.085 0.000 1.156 53 T CB -0.155 68.690 68.868 -0.038 0.000 0.863 53 T HN 0.480 nan 8.240 nan 0.000 0.430 54 R N 0.935 121.434 120.500 -0.001 0.000 2.115 54 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 54 R C 2.717 179.034 176.300 0.028 0.000 1.133 54 R CA 1.951 58.068 56.100 0.028 0.000 0.935 54 R CB -1.552 28.793 30.300 0.076 0.000 0.853 54 R HN 0.419 nan 8.270 nan 0.000 0.433 55 T N 0.788 115.391 114.554 0.082 0.000 2.788 55 T HA -0.117 4.232 4.350 -0.000 0.000 0.268 55 T C 1.914 176.666 174.700 0.087 0.000 1.044 55 T CA 1.321 63.526 62.100 0.175 0.000 1.139 55 T CB -0.122 68.984 68.868 0.396 0.000 0.867 55 T HN 0.310 nan 8.240 nan 0.000 0.454 56 R N 0.527 120.855 120.500 -0.287 0.000 2.062 56 R HA 0.081 4.420 4.340 -0.000 0.000 0.231 56 R C 2.396 178.579 176.300 -0.195 0.000 1.136 56 R CA 0.960 56.700 56.100 -0.601 0.000 0.948 56 R CB -0.358 29.349 30.300 -0.988 0.000 0.845 56 R HN 0.323 nan 8.270 nan 0.000 0.430 57 L N 0.237 121.380 121.223 -0.133 0.000 2.083 57 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 57 L C 2.639 179.500 176.870 -0.016 0.000 1.083 57 L CA 1.626 56.431 54.840 -0.058 0.000 0.752 57 L CB -0.525 41.505 42.059 -0.049 0.000 0.899 57 L HN 0.355 nan 8.230 nan 0.000 0.433 58 S N -0.461 115.231 115.700 -0.012 0.000 2.387 58 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 58 S C 1.957 176.543 174.600 -0.024 0.000 1.026 58 S CA 0.696 58.873 58.200 -0.039 0.000 0.972 58 S CB -0.216 62.947 63.200 -0.062 0.000 0.814 58 S HN 0.262 nan 8.310 nan 0.000 0.477 59 F N 2.172 122.115 119.950 -0.011 0.000 2.084 59 F HA 0.103 4.630 4.527 -0.000 0.000 0.296 59 F C 2.507 178.292 175.800 -0.025 0.000 1.111 59 F CA 1.689 59.697 58.000 0.013 0.000 1.224 59 F CB -0.622 38.437 39.000 0.099 0.000 0.991 59 F HN 0.318 nan 8.300 nan 0.000 0.471 60 E N -1.101 119.202 120.200 0.172 0.000 2.110 60 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 60 E C 2.059 178.700 176.600 0.070 0.000 0.988 60 E CA 1.728 58.166 56.400 0.063 0.000 0.804 60 E CB -0.333 29.401 29.700 0.057 0.000 0.745 60 E HN 0.336 nan 8.360 nan 0.000 0.458 61 T N 0.673 115.281 114.554 0.089 0.000 2.708 61 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 61 T C 2.128 176.849 174.700 0.035 0.000 1.037 61 T CA 1.357 63.511 62.100 0.090 0.000 1.146 61 T CB -0.213 68.663 68.868 0.013 0.000 0.865 61 T HN 0.073 nan 8.240 nan 0.000 0.435 62 S N 1.620 117.310 115.700 -0.016 0.000 2.387 62 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 62 S C 2.063 176.662 174.600 -0.002 0.000 1.035 62 S CA 1.344 59.519 58.200 -0.042 0.000 1.014 62 S CB -0.422 62.743 63.200 -0.057 0.000 0.836 62 S HN 0.480 nan 8.310 nan 0.000 0.466 63 M N 0.130 119.723 119.600 -0.012 0.000 2.236 63 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 63 M C 2.060 178.289 176.300 -0.119 0.000 1.070 63 M CA 1.058 56.316 55.300 -0.070 0.000 1.137 63 M CB -0.509 32.006 32.600 -0.142 0.000 1.378 63 M HN 0.242 nan 8.290 nan 0.000 0.426 64 H N 0.802 119.887 119.070 0.026 0.000 2.389 64 H HA 0.031 4.586 4.556 -0.000 0.000 0.299 64 H C 1.916 177.250 175.328 0.010 0.000 1.081 64 H CA 1.241 57.298 56.048 0.015 0.000 1.345 64 H CB -0.187 29.579 29.762 0.007 0.000 1.393 64 H HN 0.329 nan 8.280 nan 0.000 0.520 65 R N 0.517 121.077 120.500 0.099 0.000 2.357 65 R HA 0.017 4.357 4.340 -0.000 0.000 0.202 65 R C 1.120 177.449 176.300 0.048 0.000 1.047 65 R CA 0.369 56.506 56.100 0.061 0.000 1.034 65 R CB 0.158 30.476 30.300 0.030 0.000 0.875 65 R HN 0.273 nan 8.270 nan 0.000 0.473 66 L N -0.871 120.375 121.223 0.038 0.000 2.906 66 L HA 0.279 4.619 4.340 -0.000 0.000 0.255 66 L C 0.872 177.756 176.870 0.024 0.000 1.166 66 L CA 0.050 54.909 54.840 0.031 0.000 0.977 66 L CB 0.963 43.039 42.059 0.028 0.000 1.313 66 L HN 0.307 nan 8.230 nan 0.000 0.549 67 G N 0.311 109.133 108.800 0.037 0.000 2.141 67 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.231 67 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.231 67 G C 0.289 175.206 174.900 0.029 0.000 0.984 67 G CA 0.008 45.127 45.100 0.033 0.000 0.660 67 G HN 0.450 nan 8.290 nan 0.000 0.525 68 A N -0.088 122.739 122.820 0.013 0.000 2.279 68 A HA 0.853 5.173 4.320 -0.000 0.000 0.303 68 A C 0.722 178.302 177.584 -0.006 0.000 1.108 68 A CA 0.607 52.646 52.037 0.003 0.000 0.830 68 A CB 0.897 19.888 19.000 -0.015 0.000 1.106 68 A HN 0.928 nan 8.150 nan 0.000 0.493 69 S N -0.674 115.043 115.700 0.029 0.000 2.610 69 S HA 0.539 5.009 4.470 -0.000 0.000 0.273 69 S C -0.339 174.257 174.600 -0.006 0.000 1.274 69 S CA -0.431 57.801 58.200 0.054 0.000 1.023 69 S CB 1.171 64.419 63.200 0.080 0.000 0.962 69 S HN 0.586 nan 8.310 nan 0.000 0.523 70 V N 2.929 122.851 119.914 0.013 0.000 2.588 70 V HA 0.613 4.733 4.120 -0.000 0.000 0.304 70 V C -0.292 175.829 176.094 0.046 0.000 1.042 70 V CA -0.733 61.561 62.300 -0.009 0.000 0.877 70 V CB 1.517 33.291 31.823 -0.083 0.000 0.996 70 V HN 0.744 nan 8.190 nan 0.000 0.425 71 V N 1.182 121.124 119.914 0.047 0.000 2.960 71 V HA 1.157 5.277 4.120 -0.000 0.000 0.315 71 V C 0.218 176.345 176.094 0.055 0.000 1.087 71 V CA -0.075 62.266 62.300 0.069 0.000 0.982 71 V CB 1.342 33.228 31.823 0.104 0.000 1.039 71 V HN 1.445 nan 8.190 nan 0.000 0.437 72 G N 1.228 110.074 108.800 0.078 0.000 2.341 72 G HA2 0.549 4.509 3.960 -0.000 0.000 0.293 72 G HA3 0.549 4.509 3.960 -0.000 0.000 0.293 72 G C -1.637 173.307 174.900 0.073 0.000 1.298 72 G CA -0.170 44.945 45.100 0.026 0.000 0.868 72 G HN 1.985 nan 8.290 nan 0.000 0.540 73 F N -0.673 119.258 119.950 -0.031 0.000 2.613 73 F HA 0.889 5.415 4.527 -0.000 0.000 0.310 73 F C -0.032 175.760 175.800 -0.012 0.000 1.085 73 F CA -1.246 56.732 58.000 -0.036 0.000 0.945 73 F CB 1.665 40.623 39.000 -0.070 0.000 1.298 73 F HN 0.677 nan 8.300 nan 0.000 0.455 74 S N 0.947 116.702 115.700 0.092 0.000 2.593 74 S HA 0.721 5.191 4.470 -0.000 0.000 0.297 74 S C -1.304 173.419 174.600 0.205 0.000 1.112 74 S CA -0.487 57.767 58.200 0.090 0.000 1.043 74 S CB 2.389 65.603 63.200 0.024 0.000 1.054 74 S HN 0.821 nan 8.310 nan 0.000 0.516 75 D N -0.483 120.038 120.400 0.202 0.000 3.076 75 D HA 0.475 5.115 4.640 -0.000 0.000 0.301 75 D C -0.683 175.689 176.300 0.119 0.000 1.260 75 D CA -0.442 53.666 54.000 0.180 0.000 1.027 75 D CB 0.968 41.917 40.800 0.247 0.000 1.370 75 D HN 0.500 nan 8.370 nan 0.000 0.602 76 S N -1.266 114.490 115.700 0.093 0.000 3.706 76 S HA 0.086 4.556 4.470 -0.000 0.000 0.363 76 S C -0.221 174.408 174.600 0.049 0.000 0.999 76 S CA 0.959 59.194 58.200 0.058 0.000 1.143 76 S CB -1.567 61.666 63.200 0.054 0.000 0.902 76 S HN 1.038 nan 8.310 nan 0.000 0.476 77 A N 0.943 123.792 122.820 0.048 0.000 2.297 77 A HA 0.387 4.707 4.320 -0.000 0.000 0.230 77 A C 0.361 177.965 177.584 0.033 0.000 2.091 77 A CA -0.091 51.968 52.037 0.037 0.000 1.861 77 A CB -0.311 18.714 19.000 0.042 0.000 0.755 77 A HN 0.397 nan 8.150 nan 0.000 0.905 78 N N 2.027 120.742 118.700 0.025 0.000 2.832 78 N HA -0.160 4.580 4.740 -0.000 0.000 0.275 78 N C 0.399 175.907 175.510 -0.003 0.000 0.975 78 N CA 1.548 54.604 53.050 0.010 0.000 0.872 78 N CB -0.110 38.379 38.487 0.003 0.000 0.922 78 N HN 0.826 nan 8.380 nan 0.000 0.587 79 T N -1.274 113.281 114.554 0.000 0.000 2.933 79 T HA 0.091 4.441 4.350 -0.000 0.000 0.263 79 T C 1.026 175.658 174.700 -0.114 0.000 0.925 79 T CA -0.442 61.635 62.100 -0.038 0.000 1.156 79 T CB 0.132 69.005 68.868 0.008 0.000 0.916 79 T HN 0.117 nan 8.240 nan 0.000 0.601 80 S N 2.800 118.450 115.700 -0.082 0.000 2.865 80 S HA -0.081 4.389 4.470 -0.000 0.000 0.268 80 S C 0.844 175.382 174.600 -0.104 0.000 0.997 80 S CA 0.200 58.352 58.200 -0.079 0.000 1.056 80 S CB -1.551 61.616 63.200 -0.054 0.000 0.799 80 S HN 0.818 nan 8.310 nan 0.000 0.536 81 L N -3.575 117.556 121.223 -0.153 0.000 2.352 81 L HA 0.896 5.236 4.340 -0.000 0.000 0.269 81 L C 1.121 177.967 176.870 -0.040 0.000 1.034 81 L CA -0.527 54.240 54.840 -0.121 0.000 0.806 81 L CB 0.778 42.710 42.059 -0.211 0.000 1.244 81 L HN 0.227 nan 8.230 nan 0.000 0.447 82 G N 0.729 109.518 108.800 -0.017 0.000 2.199 82 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.254 82 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.254 82 G C 0.228 175.115 174.900 -0.022 0.000 0.982 82 G CA 0.259 45.352 45.100 -0.011 0.000 0.632 82 G HN 0.661 nan 8.290 nan 0.000 0.529 83 K N 1.447 121.830 120.400 -0.028 0.000 2.295 83 K HA 0.466 4.786 4.320 -0.000 0.000 0.270 83 K C 1.146 177.731 176.600 -0.025 0.000 1.011 83 K CA 0.039 56.310 56.287 -0.027 0.000 0.953 83 K CB 0.387 32.868 32.500 -0.032 0.000 0.956 83 K HN 0.612 nan 8.250 nan 0.000 0.477 84 K N 1.178 121.565 120.400 -0.022 0.000 4.075 84 K HA -0.276 4.044 4.320 -0.000 0.000 0.278 84 K C 0.582 177.167 176.600 -0.024 0.000 0.862 84 K CA 0.678 56.953 56.287 -0.021 0.000 0.762 84 K CB -2.588 29.901 32.500 -0.019 0.000 1.660 84 K HN 0.934 nan 8.250 nan 0.000 0.437 85 G N 0.632 109.416 108.800 -0.025 0.000 2.219 85 G HA2 -0.432 3.527 3.960 -0.000 0.000 0.271 85 G HA3 -0.432 3.527 3.960 -0.000 0.000 0.271 85 G C 0.130 175.007 174.900 -0.038 0.000 0.991 85 G CA 0.931 46.013 45.100 -0.030 0.000 0.685 85 G HN 0.828 nan 8.290 nan 0.000 0.531 86 E N 1.970 122.148 120.200 -0.037 0.000 2.491 86 E HA 0.294 4.644 4.350 -0.000 0.000 0.250 86 E C 1.485 178.048 176.600 -0.062 0.000 1.061 86 E CA 0.410 56.783 56.400 -0.046 0.000 0.942 86 E CB 0.080 29.759 29.700 -0.035 0.000 0.957 86 E HN 0.506 nan 8.360 nan 0.000 0.480 87 T N 1.561 116.062 114.554 -0.088 0.000 2.855 87 T HA -0.063 4.287 4.350 -0.000 0.000 0.314 87 T C 1.148 175.757 174.700 -0.152 0.000 1.077 87 T CA -0.657 61.367 62.100 -0.125 0.000 1.095 87 T CB 0.806 69.577 68.868 -0.163 0.000 0.987 87 T HN 0.501 nan 8.240 nan 0.000 0.546 88 L N 2.202 123.314 121.223 -0.184 0.000 2.056 88 L HA 0.129 4.469 4.340 -0.000 0.000 0.207 88 L C 2.808 179.504 176.870 -0.290 0.000 1.078 88 L CA 2.222 56.937 54.840 -0.208 0.000 0.749 88 L CB -1.486 40.409 42.059 -0.272 0.000 0.901 88 L HN 0.961 nan 8.230 nan 0.000 0.433 89 A N -0.412 122.104 122.820 -0.505 0.000 1.884 89 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 89 A C 2.011 179.181 177.584 -0.690 0.000 1.197 89 A CA 2.339 53.697 52.037 -1.131 0.000 0.637 89 A CB -1.090 16.960 19.000 -1.583 0.000 0.827 89 A HN 0.551 nan 8.150 nan 0.000 0.450 90 D N -0.945 119.221 120.400 -0.390 0.000 2.144 90 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 90 D C 2.074 178.316 176.300 -0.097 0.000 0.984 90 D CA 1.688 55.574 54.000 -0.189 0.000 0.834 90 D CB -0.677 40.046 40.800 -0.129 0.000 0.955 90 D HN 0.462 nan 8.370 nan 0.000 0.465 91 T N 1.202 115.712 114.554 -0.072 0.000 2.674 91 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 91 T C 1.892 176.609 174.700 0.028 0.000 1.039 91 T CA 0.544 62.653 62.100 0.014 0.000 1.150 91 T CB -0.045 68.879 68.868 0.093 0.000 0.864 91 T HN 0.076 nan 8.240 nan 0.000 0.427 92 I N 1.742 122.323 120.570 0.018 0.000 2.361 92 I HA -0.065 4.104 4.170 -0.000 0.000 0.251 92 I C 2.473 178.612 176.117 0.037 0.000 1.133 92 I CA 1.074 62.402 61.300 0.047 0.000 1.413 92 I CB -1.418 36.628 38.000 0.077 0.000 1.073 92 I HN 0.174 nan 8.210 nan 0.000 0.424 93 S N 0.265 115.986 115.700 0.034 0.000 2.428 93 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 93 S C 2.173 176.775 174.600 0.003 0.000 1.014 93 S CA 0.658 58.897 58.200 0.064 0.000 0.957 93 S CB -0.005 63.245 63.200 0.083 0.000 0.784 93 S HN 0.257 nan 8.310 nan 0.000 0.499 94 V N 1.589 121.491 119.914 -0.019 0.000 2.500 94 V HA 0.046 4.166 4.120 -0.000 0.000 0.243 94 V C 1.993 177.965 176.094 -0.203 0.000 1.039 94 V CA 0.908 63.188 62.300 -0.033 0.000 1.053 94 V CB -0.432 31.407 31.823 0.026 0.000 0.695 94 V HN 0.417 nan 8.190 nan 0.000 0.463 95 I N 1.328 121.767 120.570 -0.218 0.000 2.208 95 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 95 I C 2.468 178.294 176.117 -0.485 0.000 1.097 95 I CA 1.984 63.030 61.300 -0.423 0.000 1.363 95 I CB -0.384 37.545 38.000 -0.120 0.000 1.051 95 I HN 0.452 nan 8.210 nan 0.000 0.413 96 S N -1.193 114.371 115.700 -0.226 0.000 2.555 96 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 96 S C 1.749 176.258 174.600 -0.152 0.000 0.978 96 S CA 1.009 59.118 58.200 -0.151 0.000 0.934 96 S CB -0.576 62.597 63.200 -0.045 0.000 0.766 96 S HN 0.331 nan 8.310 nan 0.000 0.533 97 T N 1.689 116.119 114.554 -0.207 0.000 3.098 97 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 97 T C 0.353 175.088 174.700 0.057 0.000 1.145 97 T CA 0.982 63.051 62.100 -0.051 0.000 1.092 97 T CB -0.334 68.532 68.868 -0.004 0.000 0.908 97 T HN 0.920 nan 8.240 nan 0.000 0.526 98 Y N -1.358 118.964 120.300 0.037 0.000 2.954 98 Y HA 0.550 5.100 4.550 -0.000 0.000 0.267 98 Y C -0.437 175.483 175.900 0.032 0.000 1.093 98 Y CA -1.660 56.459 58.100 0.032 0.000 1.257 98 Y CB -0.596 37.882 38.460 0.030 0.000 1.317 98 Y HN -0.020 nan 8.280 nan 0.000 0.587 99 V N -2.984 116.982 119.914 0.086 0.000 3.074 99 V HA 0.587 4.707 4.120 -0.000 0.000 0.314 99 V C -0.080 176.040 176.094 0.043 0.000 1.117 99 V CA -0.602 61.752 62.300 0.090 0.000 1.014 99 V CB 2.446 34.296 31.823 0.045 0.000 1.057 99 V HN 0.053 nan 8.190 nan 0.000 0.438 100 D N 0.933 121.359 120.400 0.043 0.000 2.367 100 D HA 0.498 5.138 4.640 -0.000 0.000 0.207 100 D C 0.557 176.862 176.300 0.009 0.000 1.034 100 D CA 1.384 55.402 54.000 0.030 0.000 0.861 100 D CB 1.376 42.203 40.800 0.044 0.000 0.943 100 D HN 0.982 nan 8.370 nan 0.000 0.515 101 A N 0.332 123.152 122.820 0.000 0.000 2.604 101 A HA 0.613 4.932 4.320 -0.000 0.000 0.295 101 A C -1.525 176.043 177.584 -0.027 0.000 1.067 101 A CA -0.612 51.418 52.037 -0.012 0.000 0.683 101 A CB 1.187 20.179 19.000 -0.012 0.000 1.281 101 A HN 0.006 nan 8.150 nan 0.000 0.407 102 I N 1.575 122.125 120.570 -0.033 0.000 2.406 102 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 102 I C -0.732 175.314 176.117 -0.118 0.000 0.999 102 I CA -0.932 60.332 61.300 -0.060 0.000 1.124 102 I CB 1.911 39.896 38.000 -0.025 0.000 1.289 102 I HN 0.358 nan 8.210 nan 0.000 0.441 103 V N 7.604 127.393 119.914 -0.208 0.000 2.435 103 V HA 0.581 4.701 4.120 -0.000 0.000 0.290 103 V C -0.047 175.825 176.094 -0.370 0.000 1.030 103 V CA -0.483 61.599 62.300 -0.363 0.000 0.881 103 V CB 1.607 33.055 31.823 -0.625 0.000 0.983 103 V HN 0.778 nan 8.190 nan 0.000 0.445 104 M N 4.156 123.532 119.600 -0.373 0.000 2.421 104 M HA 0.716 5.195 4.480 -0.000 0.000 0.287 104 M C -1.165 174.897 176.300 -0.398 0.000 1.183 104 M CA -0.750 54.327 55.300 -0.372 0.000 0.916 104 M CB 2.455 35.028 32.600 -0.045 0.000 1.701 104 M HN 0.504 nan 8.290 nan 0.000 0.470 105 R N 1.603 121.788 120.500 -0.526 0.000 2.711 105 R HA 0.637 4.977 4.340 -0.000 0.000 0.284 105 R C -1.743 174.592 176.300 0.060 0.000 0.968 105 R CA -0.405 55.508 56.100 -0.311 0.000 0.924 105 R CB 1.399 31.411 30.300 -0.480 0.000 1.162 105 R HN 0.922 nan 8.270 nan 0.000 0.465 106 H N 4.403 123.463 119.070 -0.018 0.000 3.046 106 H HA 0.250 4.806 4.556 -0.000 0.000 0.363 106 H C -2.327 172.989 175.328 -0.021 0.000 1.203 106 H CA -1.826 54.232 56.048 0.015 0.000 1.169 106 H CB 2.851 32.539 29.762 -0.124 0.000 1.851 106 H HN 0.439 nan 8.280 nan 0.000 0.546 107 P HA -0.035 nan 4.420 nan 0.000 0.229 107 P C -0.155 177.218 177.300 0.121 0.000 1.160 107 P CA 0.705 63.821 63.100 0.027 0.000 0.777 107 P CB 0.975 32.641 31.700 -0.056 0.000 0.814 108 Q N 0.520 120.493 119.800 0.289 0.000 2.235 108 Q HA 0.228 4.568 4.340 -0.000 0.000 0.250 108 Q C -0.367 175.656 176.000 0.037 0.000 0.909 108 Q CA -0.616 55.259 55.803 0.120 0.000 0.910 108 Q CB 0.918 29.713 28.738 0.094 0.000 1.223 108 Q HN 0.021 nan 8.270 nan 0.000 0.432 109 E N 0.197 120.401 120.200 0.006 0.000 2.360 109 E HA 0.332 4.682 4.350 -0.000 0.000 0.269 109 E C 0.738 177.308 176.600 -0.050 0.000 1.022 109 E CA 0.949 57.342 56.400 -0.012 0.000 0.887 109 E CB 0.712 30.410 29.700 -0.003 0.000 0.990 109 E HN 0.840 nan 8.360 nan 0.000 0.426 110 G N 1.563 110.325 108.800 -0.063 0.000 2.218 110 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.216 110 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.216 110 G C 1.149 175.969 174.900 -0.133 0.000 0.994 110 G CA 0.432 45.483 45.100 -0.082 0.000 0.637 110 G HN 0.647 nan 8.290 nan 0.000 0.505 111 A N 0.727 123.421 122.820 -0.210 0.000 1.933 111 A HA 0.436 4.756 4.320 -0.000 0.000 0.218 111 A C 2.797 180.244 177.584 -0.229 0.000 1.175 111 A CA 2.757 54.582 52.037 -0.355 0.000 0.628 111 A CB -0.816 17.746 19.000 -0.730 0.000 0.814 111 A HN 1.761 nan 8.150 nan 0.000 0.444 112 A N -0.188 122.548 122.820 -0.140 0.000 1.930 112 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 112 A C 2.220 179.746 177.584 -0.096 0.000 1.175 112 A CA 1.769 53.752 52.037 -0.090 0.000 0.627 112 A CB -0.434 18.535 19.000 -0.051 0.000 0.815 112 A HN 0.573 nan 8.150 nan 0.000 0.443 113 R N -0.429 120.017 120.500 -0.090 0.000 2.115 113 R HA 0.035 4.374 4.340 -0.000 0.000 0.226 113 R C 2.028 178.269 176.300 -0.098 0.000 1.100 113 R CA 1.264 57.306 56.100 -0.095 0.000 0.980 113 R CB -0.397 29.863 30.300 -0.067 0.000 0.875 113 R HN 0.523 nan 8.270 nan 0.000 0.445 114 L N 0.284 121.461 121.223 -0.076 0.000 2.046 114 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 114 L C 2.341 179.243 176.870 0.054 0.000 1.077 114 L CA 1.644 56.481 54.840 -0.006 0.000 0.747 114 L CB -0.451 41.595 42.059 -0.022 0.000 0.896 114 L HN 0.326 nan 8.230 nan 0.000 0.432 115 A N -0.679 122.134 122.820 -0.012 0.000 1.917 115 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 115 A C 2.219 179.780 177.584 -0.039 0.000 1.182 115 A CA 2.483 54.536 52.037 0.027 0.000 0.633 115 A CB -1.294 17.691 19.000 -0.025 0.000 0.819 115 A HN 0.517 nan 8.150 nan 0.000 0.448 116 T N -0.005 114.424 114.554 -0.208 0.000 2.760 116 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 116 T C 1.542 176.043 174.700 -0.332 0.000 1.047 116 T CA 1.858 63.690 62.100 -0.447 0.000 1.139 116 T CB -0.312 68.255 68.868 -0.501 0.000 0.855 116 T HN 0.715 nan 8.240 nan 0.000 0.471 117 E N -0.786 119.224 120.200 -0.316 0.000 2.435 117 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 117 E C 0.866 176.886 176.600 -0.966 0.000 1.029 117 E CA 0.552 56.615 56.400 -0.561 0.000 0.865 117 E CB 0.104 29.461 29.700 -0.571 0.000 0.833 117 E HN 0.537 nan 8.360 nan 0.000 0.510 118 F N -1.001 118.901 119.950 -0.080 0.000 2.746 118 F HA 0.072 4.599 4.527 -0.000 0.000 0.313 118 F C 2.171 177.943 175.800 -0.046 0.000 1.095 118 F CA 0.095 58.061 58.000 -0.056 0.000 1.224 118 F CB 0.526 39.492 39.000 -0.057 0.000 1.060 118 F HN -0.073 nan 8.300 nan 0.000 0.584 119 S N -0.894 114.810 115.700 0.008 0.000 2.527 119 S HA 0.392 4.862 4.470 -0.000 0.000 0.222 119 S C 1.764 176.379 174.600 0.024 0.000 0.985 119 S CA 0.604 58.824 58.200 0.033 0.000 0.921 119 S CB -0.364 62.859 63.200 0.039 0.000 0.772 119 S HN 0.548 nan 8.310 nan 0.000 0.529 120 G N 2.787 111.587 108.800 -0.001 0.000 2.609 120 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.288 120 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.288 120 G C 0.421 175.335 174.900 0.024 0.000 1.211 120 G CA 0.352 45.453 45.100 0.001 0.000 0.963 120 G HN 0.477 nan 8.290 nan 0.000 0.541 121 N N 0.491 119.198 118.700 0.012 0.000 2.204 121 N HA 0.357 5.096 4.740 -0.000 0.000 0.219 121 N C 0.040 175.535 175.510 -0.026 0.000 1.151 121 N CA 0.475 53.516 53.050 -0.014 0.000 0.867 121 N CB 0.962 39.434 38.487 -0.024 0.000 1.043 121 N HN 0.408 nan 8.380 nan 0.000 0.516 122 V N 3.073 122.997 119.914 0.017 0.000 2.406 122 V HA 0.305 4.424 4.120 -0.000 0.000 0.272 122 V C -2.044 174.081 176.094 0.052 0.000 1.043 122 V CA -1.681 60.624 62.300 0.008 0.000 0.915 122 V CB 1.352 33.181 31.823 0.011 0.000 0.988 122 V HN -0.027 nan 8.190 nan 0.000 0.466 123 P HA 0.094 nan 4.420 nan 0.000 0.267 123 P C -0.680 176.693 177.300 0.121 0.000 1.200 123 P CA 0.095 63.174 63.100 -0.034 0.000 0.772 123 P CB 0.543 32.166 31.700 -0.128 0.000 0.855 124 V N 4.649 124.751 119.914 0.314 0.000 2.378 124 V HA 0.323 4.443 4.120 -0.000 0.000 0.288 124 V C -0.008 176.150 176.094 0.105 0.000 1.016 124 V CA -0.450 61.938 62.300 0.145 0.000 0.840 124 V CB 1.045 32.902 31.823 0.057 0.000 0.994 124 V HN 0.315 nan 8.190 nan 0.000 0.431 125 L N 4.078 125.313 121.223 0.019 0.000 2.322 125 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 125 L C -0.141 176.725 176.870 -0.006 0.000 1.014 125 L CA -0.660 54.202 54.840 0.037 0.000 0.815 125 L CB 1.756 43.846 42.059 0.050 0.000 1.247 125 L HN 0.511 nan 8.230 nan 0.000 0.421 126 N N 2.058 120.792 118.700 0.057 0.000 2.408 126 N HA 0.300 5.040 4.740 -0.000 0.000 0.257 126 N C 0.257 175.834 175.510 0.112 0.000 1.064 126 N CA -0.098 52.976 53.050 0.040 0.000 0.952 126 N CB 1.873 40.395 38.487 0.058 0.000 1.093 126 N HN 0.745 nan 8.380 nan 0.000 0.490 127 A N 2.281 125.114 122.820 0.021 0.000 2.345 127 A HA 0.526 4.846 4.320 -0.000 0.000 0.225 127 A C 0.623 178.186 177.584 -0.035 0.000 1.243 127 A CA 0.334 52.475 52.037 0.174 0.000 0.875 127 A CB -0.588 18.469 19.000 0.095 0.000 0.929 127 A HN 0.845 nan 8.150 nan 0.000 0.502 128 G N 0.735 109.473 108.800 -0.103 0.000 2.220 128 G HA2 0.381 4.341 3.960 -0.000 0.000 0.232 128 G HA3 0.381 4.341 3.960 -0.000 0.000 0.232 128 G C -1.900 172.950 174.900 -0.084 0.000 1.680 128 G CA -0.260 44.712 45.100 -0.214 0.000 0.922 128 G HN 0.383 nan 8.290 nan 0.000 0.723 129 D N 1.629 122.008 120.400 -0.036 0.000 2.440 129 D HA 0.592 5.231 4.640 -0.000 0.000 0.252 129 D C 1.141 177.451 176.300 0.016 0.000 1.180 129 D CA 0.424 54.424 54.000 0.001 0.000 0.894 129 D CB 0.848 41.641 40.800 -0.011 0.000 1.111 129 D HN 1.779 nan 8.370 nan 0.000 0.544 130 G N 3.010 111.828 108.800 0.030 0.000 2.602 130 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.306 130 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.306 130 G C 0.696 175.618 174.900 0.037 0.000 1.301 130 G CA 0.723 45.843 45.100 0.034 0.000 0.974 130 G HN 1.167 nan 8.290 nan 0.000 0.547 131 S N 0.787 116.518 115.700 0.052 0.000 2.763 131 S HA 0.240 4.710 4.470 -0.000 0.000 0.237 131 S C 1.080 175.741 174.600 0.102 0.000 0.966 131 S CA 0.915 59.167 58.200 0.085 0.000 1.017 131 S CB 0.293 63.557 63.200 0.107 0.000 0.780 131 S HN 0.813 nan 8.310 nan 0.000 0.476 132 N N 1.389 120.134 118.700 0.075 0.000 2.476 132 N HA 0.150 4.890 4.740 -0.000 0.000 0.234 132 N C 0.190 175.762 175.510 0.103 0.000 1.035 132 N CA 0.688 53.785 53.050 0.079 0.000 1.194 132 N CB 0.207 38.719 38.487 0.041 0.000 1.542 132 N HN 0.279 nan 8.380 nan 0.000 0.628 133 Q N -1.031 118.823 119.800 0.091 0.000 2.552 133 Q HA 0.267 4.607 4.340 -0.000 0.000 0.289 133 Q C -1.153 174.946 176.000 0.166 0.000 1.097 133 Q CA -0.459 55.420 55.803 0.127 0.000 0.812 133 Q CB 1.798 30.599 28.738 0.105 0.000 1.460 133 Q HN 0.556 nan 8.270 nan 0.000 0.452 134 H N 0.185 119.311 119.070 0.093 0.000 3.061 134 H HA 0.242 4.798 4.556 -0.000 0.000 0.210 134 H C -2.304 173.094 175.328 0.116 0.000 1.326 134 H CA -1.675 54.440 56.048 0.111 0.000 1.380 134 H CB 0.366 30.197 29.762 0.114 0.000 2.147 134 H HN 0.234 nan 8.280 nan 0.000 0.562 135 P HA -0.128 nan 4.420 nan 0.000 0.217 135 P C 1.594 178.953 177.300 0.098 0.000 1.148 135 P CA 1.439 64.626 63.100 0.144 0.000 0.828 135 P CB 0.366 32.151 31.700 0.142 0.000 0.783 136 T N -1.430 113.196 114.554 0.119 0.000 2.985 136 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 136 T C 1.846 176.488 174.700 -0.096 0.000 1.076 136 T CA 1.055 63.174 62.100 0.032 0.000 1.135 136 T CB -0.345 68.620 68.868 0.161 0.000 0.890 136 T HN 0.055 nan 8.240 nan 0.000 0.480 137 Q N 0.530 120.173 119.800 -0.262 0.000 2.096 137 Q HA -0.021 4.318 4.340 -0.000 0.000 0.197 137 Q C 2.198 178.158 176.000 -0.066 0.000 0.964 137 Q CA 1.718 57.351 55.803 -0.283 0.000 0.838 137 Q CB -0.533 27.872 28.738 -0.555 0.000 0.906 137 Q HN 0.375 nan 8.270 nan 0.000 0.444 138 T N 1.017 115.558 114.554 -0.021 0.000 2.867 138 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 138 T C 1.622 176.359 174.700 0.062 0.000 1.057 138 T CA 1.111 63.232 62.100 0.035 0.000 1.136 138 T CB -0.151 68.746 68.868 0.049 0.000 0.874 138 T HN 0.216 nan 8.240 nan 0.000 0.466 139 L N 0.842 122.098 121.223 0.055 0.000 2.093 139 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 139 L C 2.487 179.415 176.870 0.097 0.000 1.085 139 L CA 1.126 56.008 54.840 0.070 0.000 0.755 139 L CB -0.706 41.377 42.059 0.040 0.000 0.904 139 L HN 0.346 nan 8.230 nan 0.000 0.435 140 L N -2.810 118.457 121.223 0.074 0.000 2.109 140 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 140 L C 1.923 178.926 176.870 0.222 0.000 1.086 140 L CA 1.506 56.433 54.840 0.145 0.000 0.760 140 L CB -0.812 41.291 42.059 0.073 0.000 0.910 140 L HN 0.010 nan 8.230 nan 0.000 0.437 141 D N 0.966 121.474 120.400 0.179 0.000 2.084 141 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 141 D C 2.383 178.790 176.300 0.179 0.000 0.990 141 D CA 1.928 56.058 54.000 0.216 0.000 0.826 141 D CB -0.402 40.523 40.800 0.208 0.000 0.971 141 D HN 0.394 nan 8.370 nan 0.000 0.453 142 L N -0.055 121.250 121.223 0.137 0.000 2.043 142 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 142 L C 2.436 179.398 176.870 0.153 0.000 1.075 142 L CA 0.970 55.870 54.840 0.100 0.000 0.752 142 L CB -0.481 41.630 42.059 0.086 0.000 0.891 142 L HN -0.011 nan 8.230 nan 0.000 0.432 143 F N 0.791 120.772 119.950 0.052 0.000 2.134 143 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 143 F C 2.432 178.282 175.800 0.082 0.000 1.097 143 F CA 1.990 60.028 58.000 0.063 0.000 1.264 143 F CB -0.540 38.515 39.000 0.092 0.000 1.001 143 F HN -0.059 nan 8.300 nan 0.000 0.479 144 T N 1.154 115.786 114.554 0.131 0.000 2.951 144 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 144 T C 2.154 176.849 174.700 -0.008 0.000 1.073 144 T CA 1.518 63.645 62.100 0.046 0.000 1.134 144 T CB -0.282 68.722 68.868 0.227 0.000 0.884 144 T HN 0.276 nan 8.240 nan 0.000 0.479 145 I N 0.865 121.441 120.570 0.010 0.000 2.233 145 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 145 I C 2.825 178.880 176.117 -0.103 0.000 1.093 145 I CA 1.140 62.420 61.300 -0.033 0.000 1.380 145 I CB -0.395 37.595 38.000 -0.016 0.000 1.067 145 I HN 0.252 nan 8.210 nan 0.000 0.413 146 Q N 1.371 121.102 119.800 -0.114 0.000 2.020 146 Q HA -0.296 4.044 4.340 -0.000 0.000 0.202 146 Q C 2.191 178.083 176.000 -0.181 0.000 0.982 146 Q CA 2.079 57.801 55.803 -0.135 0.000 0.838 146 Q CB -0.141 28.544 28.738 -0.088 0.000 0.899 146 Q HN 0.478 nan 8.270 nan 0.000 0.423 147 E N -0.622 119.400 120.200 -0.298 0.000 2.153 147 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 147 E C 1.660 178.133 176.600 -0.212 0.000 0.988 147 E CA 1.754 57.966 56.400 -0.313 0.000 0.811 147 E CB 0.046 29.406 29.700 -0.567 0.000 0.746 147 E HN 0.602 nan 8.360 nan 0.000 0.466 148 T N -2.201 112.224 114.554 -0.214 0.000 3.031 148 T HA 0.044 4.393 4.350 -0.000 0.000 0.254 148 T C 1.662 176.231 174.700 -0.220 0.000 1.060 148 T CA 0.081 62.018 62.100 -0.271 0.000 1.135 148 T CB 0.241 68.857 68.868 -0.421 0.000 0.896 148 T HN -0.010 nan 8.240 nan 0.000 0.472 149 Q N 0.615 120.313 119.800 -0.170 0.000 2.356 149 Q HA 0.345 4.685 4.340 -0.000 0.000 0.205 149 Q C 1.939 177.869 176.000 -0.117 0.000 0.901 149 Q CA 0.770 56.491 55.803 -0.137 0.000 0.938 149 Q CB 0.236 28.904 28.738 -0.116 0.000 1.081 149 Q HN 0.745 nan 8.270 nan 0.000 0.517 150 G N 2.191 110.922 108.800 -0.115 0.000 2.234 150 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 150 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 150 G C 0.348 175.202 174.900 -0.078 0.000 0.987 150 G CA 0.776 45.822 45.100 -0.090 0.000 0.625 150 G HN 0.446 nan 8.290 nan 0.000 0.532 151 R N -2.297 118.148 120.500 -0.091 0.000 2.795 151 R HA 0.789 5.128 4.340 -0.000 0.000 0.268 151 R C -0.503 175.712 176.300 -0.141 0.000 1.041 151 R CA -1.052 54.993 56.100 -0.090 0.000 0.927 151 R CB 0.426 30.688 30.300 -0.065 0.000 1.235 151 R HN 0.314 nan 8.270 nan 0.000 0.463 152 L N 0.699 121.803 121.223 -0.199 0.000 3.184 152 L HA 0.340 4.680 4.340 -0.000 0.000 0.283 152 L C -1.423 175.309 176.870 -0.230 0.000 1.218 152 L CA 0.204 54.828 54.840 -0.360 0.000 1.028 152 L CB -0.018 41.566 42.059 -0.791 0.000 1.400 152 L HN 0.817 nan 8.230 nan 0.000 0.591 153 D N -3.404 116.954 120.400 -0.069 0.000 2.523 153 D HA 0.410 5.050 4.640 -0.000 0.000 0.236 153 D C -0.103 176.190 176.300 -0.011 0.000 1.094 153 D CA -0.771 53.248 54.000 0.032 0.000 0.942 153 D CB 0.360 41.229 40.800 0.114 0.000 1.447 153 D HN -0.073 nan 8.370 nan 0.000 0.479 154 N N -1.414 117.285 118.700 -0.002 0.000 2.725 154 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 154 N C -1.030 174.442 175.510 -0.064 0.000 1.103 154 N CA 0.382 53.415 53.050 -0.028 0.000 0.707 154 N CB -1.268 37.196 38.487 -0.037 0.000 1.043 154 N HN 0.400 nan 8.380 nan 0.000 0.553 155 L N 0.070 121.254 121.223 -0.065 0.000 2.360 155 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 155 L C 0.649 177.518 176.870 -0.001 0.000 1.057 155 L CA -0.603 54.195 54.840 -0.071 0.000 0.803 155 L CB 0.896 42.903 42.059 -0.086 0.000 1.207 155 L HN 0.259 nan 8.230 nan 0.000 0.445 156 H N 1.647 120.633 119.070 -0.139 0.000 2.690 156 H HA 0.348 4.903 4.556 -0.000 0.000 0.280 156 H C -1.041 174.254 175.328 -0.054 0.000 1.138 156 H CA -0.679 55.303 56.048 -0.110 0.000 1.241 156 H CB 1.339 31.129 29.762 0.047 0.000 1.394 156 H HN 0.187 nan 8.280 nan 0.000 0.489 157 V N 3.054 122.913 119.914 -0.091 0.000 2.384 157 V HA 0.404 4.524 4.120 -0.000 0.000 0.287 157 V C 0.184 176.366 176.094 0.146 0.000 1.020 157 V CA -0.667 61.649 62.300 0.025 0.000 0.850 157 V CB 1.227 33.042 31.823 -0.013 0.000 0.987 157 V HN 0.783 nan 8.190 nan 0.000 0.436 158 A N 7.315 130.279 122.820 0.240 0.000 2.306 158 A HA 0.898 5.218 4.320 -0.000 0.000 0.314 158 A C -0.309 177.465 177.584 0.317 0.000 1.164 158 A CA -0.544 51.670 52.037 0.295 0.000 0.822 158 A CB 0.745 19.866 19.000 0.201 0.000 1.130 158 A HN 0.780 nan 8.150 nan 0.000 0.496 159 M N 2.783 122.615 119.600 0.387 0.000 2.253 159 M HA 0.470 4.950 4.480 -0.000 0.000 0.314 159 M C -1.282 175.228 176.300 0.350 0.000 1.019 159 M CA -0.593 54.945 55.300 0.397 0.000 0.932 159 M CB 1.752 34.620 32.600 0.446 0.000 1.606 159 M HN 0.312 nan 8.290 nan 0.000 0.430 160 V N 1.957 122.035 119.914 0.273 0.000 2.604 160 V HA 0.960 5.079 4.120 -0.000 0.000 0.305 160 V C 0.430 176.638 176.094 0.190 0.000 1.043 160 V CA 0.209 62.659 62.300 0.250 0.000 0.888 160 V CB 1.626 33.575 31.823 0.210 0.000 0.995 160 V HN 1.168 nan 8.190 nan 0.000 0.429 161 G N 4.278 113.182 108.800 0.173 0.000 2.253 161 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.190 161 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.190 161 G C -1.069 173.815 174.900 -0.028 0.000 1.274 161 G CA 0.022 45.162 45.100 0.066 0.000 1.275 161 G HN 0.797 nan 8.290 nan 0.000 0.518 162 D N 1.399 121.791 120.400 -0.014 0.000 2.412 162 D HA 0.580 5.220 4.640 -0.000 0.000 0.224 162 D C 1.408 177.685 176.300 -0.040 0.000 1.093 162 D CA -0.516 53.467 54.000 -0.028 0.000 0.850 162 D CB 0.640 41.465 40.800 0.042 0.000 1.046 162 D HN 0.368 nan 8.370 nan 0.000 0.507 163 L N 3.188 124.364 121.223 -0.078 0.000 2.554 163 L HA 0.174 4.514 4.340 -0.000 0.000 0.225 163 L C 2.197 179.010 176.870 -0.094 0.000 1.104 163 L CA -0.053 54.724 54.840 -0.106 0.000 0.866 163 L CB 0.109 42.088 42.059 -0.133 0.000 1.047 163 L HN 0.358 nan 8.230 nan 0.000 0.468 164 K N 0.256 120.565 120.400 -0.151 0.000 2.076 164 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 164 K C 1.407 177.892 176.600 -0.192 0.000 1.051 164 K CA 1.343 57.484 56.287 -0.243 0.000 0.949 164 K CB 0.195 32.371 32.500 -0.540 0.000 0.726 164 K HN 0.169 nan 8.250 nan 0.000 0.443 165 Y N -0.499 119.823 120.300 0.036 0.000 2.467 165 Y HA 0.289 4.839 4.550 -0.000 0.000 0.250 165 Y C 0.838 176.694 175.900 -0.074 0.000 1.155 165 Y CA -0.339 57.785 58.100 0.039 0.000 1.249 165 Y CB 0.633 39.112 38.460 0.032 0.000 1.146 165 Y HN -0.043 nan 8.280 nan 0.000 0.524 166 G N 1.510 110.257 108.800 -0.089 0.000 2.396 166 G HA2 0.069 4.029 3.960 -0.000 0.000 0.292 166 G HA3 0.069 4.029 3.960 -0.000 0.000 0.292 166 G C 1.116 175.778 174.900 -0.396 0.000 1.106 166 G CA -0.396 44.610 45.100 -0.156 0.000 1.055 166 G HN 0.264 nan 8.290 nan 0.000 0.424 167 R N 1.775 122.187 120.500 -0.146 0.000 2.120 167 R HA -0.134 4.205 4.340 -0.000 0.000 0.234 167 R C 2.428 178.731 176.300 0.004 0.000 1.123 167 R CA 2.093 58.171 56.100 -0.037 0.000 0.975 167 R CB -0.449 29.904 30.300 0.088 0.000 0.866 167 R HN 0.607 nan 8.270 nan 0.000 0.446 168 T N -1.206 113.369 114.554 0.036 0.000 2.812 168 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 168 T C 2.070 176.760 174.700 -0.017 0.000 1.042 168 T CA 1.324 63.468 62.100 0.073 0.000 1.140 168 T CB -0.794 68.174 68.868 0.166 0.000 0.870 168 T HN 0.180 nan 8.240 nan 0.000 0.445 169 V N 0.081 119.958 119.914 -0.062 0.000 2.490 169 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 169 V C 2.342 178.377 176.094 -0.099 0.000 1.061 169 V CA 1.750 63.980 62.300 -0.116 0.000 1.064 169 V CB -1.534 30.248 31.823 -0.067 0.000 0.670 169 V HN 0.623 nan 8.190 nan 0.000 0.461 170 H N 0.891 119.907 119.070 -0.090 0.000 2.357 170 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 170 H C 2.645 177.915 175.328 -0.096 0.000 1.082 170 H CA 1.398 57.364 56.048 -0.137 0.000 1.342 170 H CB -0.004 29.711 29.762 -0.078 0.000 1.389 170 H HN 0.471 nan 8.280 nan 0.000 0.511 171 S N 0.774 116.523 115.700 0.081 0.000 2.383 171 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 171 S C 2.050 176.653 174.600 0.006 0.000 1.026 171 S CA 0.742 58.975 58.200 0.055 0.000 0.981 171 S CB -0.174 63.073 63.200 0.078 0.000 0.818 171 S HN 0.175 nan 8.310 nan 0.000 0.472 172 L N 1.864 123.056 121.223 -0.052 0.000 2.141 172 L HA -0.024 4.315 4.340 -0.000 0.000 0.209 172 L C 2.150 178.994 176.870 -0.042 0.000 1.094 172 L CA 1.606 56.400 54.840 -0.077 0.000 0.763 172 L CB -1.131 40.777 42.059 -0.253 0.000 0.908 172 L HN 0.185 nan 8.230 nan 0.000 0.437 173 T N -1.072 113.421 114.554 -0.103 0.000 2.821 173 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 173 T C 1.829 176.441 174.700 -0.147 0.000 1.046 173 T CA 1.603 63.571 62.100 -0.220 0.000 1.139 173 T CB -0.116 68.558 68.868 -0.322 0.000 0.871 173 T HN 0.427 nan 8.240 nan 0.000 0.454 174 Q N 0.155 119.909 119.800 -0.077 0.000 2.119 174 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 174 Q C 2.610 178.641 176.000 0.052 0.000 0.972 174 Q CA 1.293 57.084 55.803 -0.021 0.000 0.847 174 Q CB -0.214 28.522 28.738 -0.003 0.000 0.903 174 Q HN 0.560 nan 8.270 nan 0.000 0.433 175 A N 0.498 123.370 122.820 0.086 0.000 1.855 175 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 175 A C 1.959 179.712 177.584 0.283 0.000 1.191 175 A CA 0.952 53.091 52.037 0.170 0.000 0.613 175 A CB -0.705 18.385 19.000 0.151 0.000 0.829 175 A HN 0.328 nan 8.150 nan 0.000 0.442 176 L N -0.580 120.794 121.223 0.252 0.000 2.265 176 L HA -0.179 4.160 4.340 -0.000 0.000 0.215 176 L C 2.828 179.937 176.870 0.397 0.000 1.117 176 L CA 0.800 55.853 54.840 0.355 0.000 0.782 176 L CB -0.424 41.870 42.059 0.392 0.000 0.914 176 L HN 0.464 nan 8.230 nan 0.000 0.441 177 A N -0.349 122.627 122.820 0.259 0.000 2.119 177 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 177 A C 2.217 179.887 177.584 0.142 0.000 1.153 177 A CA 0.846 53.001 52.037 0.197 0.000 0.692 177 A CB -0.210 18.837 19.000 0.078 0.000 0.799 177 A HN 0.289 nan 8.150 nan 0.000 0.458 178 K N -1.340 119.140 120.400 0.135 0.000 2.283 178 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 178 K C -0.406 176.046 176.600 -0.247 0.000 1.048 178 K CA 0.553 56.791 56.287 -0.081 0.000 0.948 178 K CB -0.092 32.299 32.500 -0.182 0.000 0.742 178 K HN 0.499 nan 8.250 nan 0.000 0.458 179 F N 0.631 120.625 119.950 0.073 0.000 2.461 179 F HA 0.193 4.719 4.527 -0.000 0.000 0.332 179 F C 0.728 176.567 175.800 0.064 0.000 1.073 179 F CA -1.019 57.018 58.000 0.062 0.000 1.017 179 F CB 0.633 39.669 39.000 0.061 0.000 1.301 179 F HN -0.204 nan 8.300 nan 0.000 0.492 180 D N 0.061 120.607 120.400 0.242 0.000 2.256 180 D HA 0.289 4.928 4.640 -0.000 0.000 0.250 180 D C 0.734 177.098 176.300 0.106 0.000 1.093 180 D CA 0.792 54.874 54.000 0.137 0.000 0.882 180 D CB 1.398 42.259 40.800 0.102 0.000 1.185 180 D HN 0.817 nan 8.370 nan 0.000 0.437 181 G N 2.847 111.693 108.800 0.076 0.000 2.187 181 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 181 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 181 G C 0.425 175.328 174.900 0.005 0.000 1.000 181 G CA -0.100 45.024 45.100 0.041 0.000 0.718 181 G HN 0.523 nan 8.290 nan 0.000 0.519 182 N N 0.139 118.836 118.700 -0.004 0.000 2.482 182 N HA 0.392 5.132 4.740 -0.000 0.000 0.260 182 N C 0.434 175.738 175.510 -0.343 0.000 1.236 182 N CA 0.187 53.131 53.050 -0.177 0.000 0.938 182 N CB 0.553 38.901 38.487 -0.232 0.000 1.128 182 N HN 0.314 nan 8.380 nan 0.000 0.448 183 R N 1.263 121.421 120.500 -0.569 0.000 2.534 183 R HA 0.400 4.739 4.340 -0.000 0.000 0.301 183 R C -0.990 174.662 176.300 -1.081 0.000 0.961 183 R CA -0.573 55.130 56.100 -0.661 0.000 0.871 183 R CB 0.961 30.915 30.300 -0.577 0.000 1.170 183 R HN 0.394 nan 8.270 nan 0.000 0.446 184 F N 2.562 122.214 119.950 -0.497 0.000 2.443 184 F HA 0.424 4.951 4.527 -0.000 0.000 0.335 184 F C -0.392 174.875 175.800 -0.888 0.000 1.104 184 F CA -0.665 56.959 58.000 -0.627 0.000 1.013 184 F CB 1.144 39.801 39.000 -0.571 0.000 1.136 184 F HN 0.324 nan 8.300 nan 0.000 0.470 185 Y N 2.555 122.692 120.300 -0.272 0.000 2.331 185 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 185 Y C -1.015 174.823 175.900 -0.102 0.000 0.960 185 Y CA -1.307 56.711 58.100 -0.137 0.000 1.130 185 Y CB 1.094 39.523 38.460 -0.050 0.000 1.164 185 Y HN 0.303 nan 8.280 nan 0.000 0.458 186 F N 4.013 124.236 119.950 0.454 0.000 2.436 186 F HA 0.637 5.164 4.527 -0.000 0.000 0.340 186 F C -0.366 175.617 175.800 0.304 0.000 1.113 186 F CA -1.633 56.553 58.000 0.308 0.000 1.022 186 F CB 1.174 40.307 39.000 0.221 0.000 1.128 186 F HN 0.237 nan 8.300 nan 0.000 0.466 187 I N 3.140 123.981 120.570 0.451 0.000 2.493 187 I HA 0.662 4.832 4.170 -0.000 0.000 0.279 187 I C -0.637 175.747 176.117 0.444 0.000 1.045 187 I CA -0.187 61.367 61.300 0.423 0.000 1.106 187 I CB 1.228 39.431 38.000 0.339 0.000 1.216 187 I HN 0.706 nan 8.210 nan 0.000 0.459 188 A N 6.586 129.596 122.820 0.317 0.000 2.549 188 A HA 0.916 5.236 4.320 -0.000 0.000 0.297 188 A C -2.915 174.480 177.584 -0.314 0.000 1.061 188 A CA -1.655 50.345 52.037 -0.061 0.000 0.690 188 A CB 1.303 20.274 19.000 -0.049 0.000 1.287 188 A HN 0.334 nan 8.150 nan 0.000 0.402 189 P HA 0.065 nan 4.420 nan 0.000 0.266 189 P C -0.012 177.171 177.300 -0.195 0.000 1.193 189 P CA 0.051 62.867 63.100 -0.475 0.000 0.770 189 P CB 0.565 31.973 31.700 -0.487 0.000 0.836 190 D N 2.377 122.723 120.400 -0.091 0.000 2.149 190 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 190 D C 1.648 177.911 176.300 -0.061 0.000 0.990 190 D CA 1.747 55.722 54.000 -0.042 0.000 0.839 190 D CB -0.527 40.269 40.800 -0.007 0.000 0.948 190 D HN 0.427 nan 8.370 nan 0.000 0.460 191 A N 0.319 123.099 122.820 -0.067 0.000 2.119 191 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 191 A C 1.926 179.457 177.584 -0.088 0.000 1.153 191 A CA 0.472 52.477 52.037 -0.054 0.000 0.692 191 A CB -0.307 18.681 19.000 -0.021 0.000 0.799 191 A HN 0.200 nan 8.150 nan 0.000 0.458 192 L N -0.216 120.930 121.223 -0.128 0.000 3.110 192 L HA 0.355 4.695 4.340 -0.000 0.000 0.266 192 L C 0.840 177.607 176.870 -0.172 0.000 1.257 192 L CA -0.498 54.247 54.840 -0.158 0.000 1.038 192 L CB 0.154 42.135 42.059 -0.130 0.000 1.395 192 L HN 0.284 nan 8.230 nan 0.000 0.566 193 A N 0.691 123.416 122.820 -0.157 0.000 2.555 193 A HA 0.141 4.460 4.320 -0.000 0.000 0.233 193 A C 0.254 177.708 177.584 -0.216 0.000 1.060 193 A CA -0.177 51.769 52.037 -0.151 0.000 0.759 193 A CB 0.098 19.025 19.000 -0.121 0.000 0.995 193 A HN 0.335 nan 8.150 nan 0.000 0.506 194 M N 3.246 122.673 119.600 -0.289 0.000 2.246 194 M HA 0.299 4.779 4.480 -0.000 0.000 0.350 194 M C -2.225 173.823 176.300 -0.420 0.000 1.406 194 M CA -1.514 53.524 55.300 -0.437 0.000 1.089 194 M CB -0.108 31.994 32.600 -0.830 0.000 1.782 194 M HN 0.341 nan 8.290 nan 0.000 0.457 195 P HA 0.008 nan 4.420 nan 0.000 0.267 195 P C -0.161 176.888 177.300 -0.418 0.000 1.200 195 P CA -0.041 62.831 63.100 -0.379 0.000 0.772 195 P CB 0.538 31.998 31.700 -0.399 0.000 0.855 196 Q N 2.590 122.254 119.800 -0.228 0.000 2.077 196 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 196 Q C 1.768 177.660 176.000 -0.180 0.000 0.989 196 Q CA 2.084 57.780 55.803 -0.179 0.000 0.853 196 Q CB -1.185 27.515 28.738 -0.063 0.000 0.907 196 Q HN 0.655 nan 8.270 nan 0.000 0.418 197 Y N -1.999 118.184 120.300 -0.194 0.000 2.483 197 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 197 Y C 1.507 177.281 175.900 -0.210 0.000 1.143 197 Y CA 0.499 58.495 58.100 -0.173 0.000 1.289 197 Y CB -0.303 38.062 38.460 -0.158 0.000 0.983 197 Y HN 0.075 nan 8.280 nan 0.000 0.556 198 I N 0.637 120.740 120.570 -0.778 0.000 2.339 198 I HA -0.160 4.009 4.170 -0.000 0.000 0.245 198 I C 2.363 178.179 176.117 -0.502 0.000 1.096 198 I CA 0.839 61.732 61.300 -0.678 0.000 1.408 198 I CB -0.901 36.612 38.000 -0.811 0.000 1.092 198 I HN 0.369 nan 8.210 nan 0.000 0.423 199 L N 0.228 121.117 121.223 -0.557 0.000 2.083 199 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 199 L C 2.144 178.881 176.870 -0.222 0.000 1.083 199 L CA 1.323 55.817 54.840 -0.576 0.000 0.752 199 L CB -0.768 40.887 42.059 -0.672 0.000 0.899 199 L HN 0.209 nan 8.230 nan 0.000 0.433 200 D N -0.190 120.124 120.400 -0.143 0.000 2.097 200 D HA -0.211 4.428 4.640 -0.000 0.000 0.195 200 D C 2.175 178.465 176.300 -0.017 0.000 0.989 200 D CA 1.061 55.044 54.000 -0.029 0.000 0.827 200 D CB -0.152 40.639 40.800 -0.015 0.000 0.966 200 D HN 0.133 nan 8.370 nan 0.000 0.456 201 M N 0.390 119.955 119.600 -0.058 0.000 2.108 201 M HA -0.142 4.337 4.480 -0.000 0.000 0.261 201 M C 1.969 178.259 176.300 -0.017 0.000 1.066 201 M CA 1.174 56.451 55.300 -0.038 0.000 1.107 201 M CB -0.420 32.138 32.600 -0.069 0.000 1.356 201 M HN 0.031 nan 8.290 nan 0.000 0.406 202 L N -0.217 120.979 121.223 -0.046 0.000 2.093 202 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 202 L C 2.118 179.091 176.870 0.172 0.000 1.085 202 L CA 1.136 56.008 54.840 0.053 0.000 0.755 202 L CB -0.890 41.183 42.059 0.024 0.000 0.904 202 L HN 0.241 nan 8.230 nan 0.000 0.435 203 D N -0.046 120.472 120.400 0.197 0.000 2.097 203 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 203 D C 2.002 178.374 176.300 0.120 0.000 0.989 203 D CA 1.112 55.239 54.000 0.212 0.000 0.827 203 D CB -0.069 40.856 40.800 0.208 0.000 0.966 203 D HN 0.331 nan 8.370 nan 0.000 0.456 204 E N 0.501 120.751 120.200 0.083 0.000 2.333 204 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 204 E C 0.964 177.597 176.600 0.055 0.000 1.007 204 E CA 0.685 57.118 56.400 0.056 0.000 0.845 204 E CB 0.170 29.894 29.700 0.039 0.000 0.766 204 E HN 0.120 nan 8.360 nan 0.000 0.507 205 K N -0.998 119.443 120.400 0.068 0.000 2.399 205 K HA 0.112 4.431 4.320 -0.000 0.000 0.204 205 K C 0.549 177.196 176.600 0.077 0.000 1.023 205 K CA 0.407 56.732 56.287 0.064 0.000 1.127 205 K CB 0.883 33.423 32.500 0.065 0.000 0.856 205 K HN 0.208 nan 8.250 nan 0.000 0.514 206 G N 2.029 110.880 108.800 0.085 0.000 2.179 206 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 206 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 206 G C 0.083 175.042 174.900 0.099 0.000 1.010 206 G CA 0.158 45.304 45.100 0.077 0.000 0.736 206 G HN 0.270 nan 8.290 nan 0.000 0.513 207 I N 0.794 121.457 120.570 0.155 0.000 2.440 207 I HA 0.570 4.739 4.170 -0.000 0.000 0.294 207 I C 0.899 177.160 176.117 0.241 0.000 0.995 207 I CA -0.410 61.011 61.300 0.201 0.000 1.306 207 I CB 1.674 39.841 38.000 0.278 0.000 1.407 207 I HN 0.248 nan 8.210 nan 0.000 0.501 208 A N 7.621 130.529 122.820 0.147 0.000 2.301 208 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 208 A C -0.828 176.813 177.584 0.095 0.000 1.185 208 A CA -0.383 51.670 52.037 0.026 0.000 0.830 208 A CB 0.366 19.311 19.000 -0.093 0.000 1.112 208 A HN 0.812 nan 8.150 nan 0.000 0.508 209 W N 0.937 122.214 121.300 -0.037 0.000 3.062 209 W HA 0.754 5.414 4.660 -0.000 0.000 0.336 209 W C -0.744 175.710 176.519 -0.110 0.000 1.224 209 W CA -0.482 56.782 57.345 -0.135 0.000 1.159 209 W CB 0.812 30.264 29.460 -0.013 0.000 1.454 209 W HN 1.116 nan 8.180 nan 0.000 0.569 210 S N 0.623 116.327 115.700 0.007 0.000 2.596 210 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 210 S C -1.868 172.893 174.600 0.268 0.000 1.155 210 S CA -0.896 57.306 58.200 0.003 0.000 0.827 210 S CB 2.070 65.262 63.200 -0.012 0.000 1.130 210 S HN 0.336 nan 8.310 nan 0.000 0.467 211 L N 2.370 123.674 121.223 0.136 0.000 2.317 211 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 211 L C -0.108 176.676 176.870 -0.143 0.000 1.024 211 L CA -0.015 54.948 54.840 0.204 0.000 0.810 211 L CB 0.861 43.069 42.059 0.248 0.000 1.240 211 L HN 0.816 nan 8.230 nan 0.000 0.427 212 H N 1.135 120.323 119.070 0.197 0.000 2.895 212 H HA 0.382 4.938 4.556 -0.000 0.000 0.373 212 H C -0.488 174.921 175.328 0.135 0.000 1.174 212 H CA -0.517 55.601 56.048 0.117 0.000 1.144 212 H CB 2.202 31.995 29.762 0.052 0.000 1.793 212 H HN 0.414 nan 8.280 nan 0.000 0.551 213 S N 0.770 116.581 115.700 0.184 0.000 2.601 213 S HA 0.156 4.625 4.470 -0.000 0.000 0.244 213 S C 0.186 174.780 174.600 -0.011 0.000 1.001 213 S CA -0.043 58.253 58.200 0.160 0.000 0.984 213 S CB 0.289 63.583 63.200 0.158 0.000 0.842 213 S HN 0.490 nan 8.310 nan 0.000 0.474 214 S N 0.160 115.849 115.700 -0.017 0.000 2.543 214 S HA 0.464 4.933 4.470 -0.000 0.000 0.273 214 S C 0.615 175.159 174.600 -0.094 0.000 1.152 214 S CA -0.646 57.479 58.200 -0.125 0.000 0.910 214 S CB 0.618 63.762 63.200 -0.094 0.000 1.105 214 S HN 0.230 nan 8.310 nan 0.000 0.465 215 I N 2.757 123.248 120.570 -0.133 0.000 2.394 215 I HA -0.075 4.095 4.170 -0.000 0.000 0.251 215 I C 2.462 178.495 176.117 -0.141 0.000 1.136 215 I CA 0.912 62.140 61.300 -0.121 0.000 1.425 215 I CB -0.132 37.810 38.000 -0.097 0.000 1.079 215 I HN 0.740 nan 8.210 nan 0.000 0.425 216 E N 1.344 121.472 120.200 -0.120 0.000 2.204 216 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 216 E C 1.871 178.398 176.600 -0.121 0.000 0.990 216 E CA 1.042 57.379 56.400 -0.105 0.000 0.821 216 E CB 0.080 29.731 29.700 -0.082 0.000 0.750 216 E HN 0.538 nan 8.360 nan 0.000 0.477 217 E N -0.512 119.610 120.200 -0.130 0.000 2.268 217 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 217 E C 1.557 177.975 176.600 -0.303 0.000 0.995 217 E CA 0.677 56.988 56.400 -0.149 0.000 0.836 217 E CB 0.434 30.099 29.700 -0.058 0.000 0.763 217 E HN 0.078 nan 8.360 nan 0.000 0.491 218 V N -0.055 119.624 119.914 -0.391 0.000 3.451 218 V HA -0.014 4.105 4.120 -0.000 0.000 0.288 218 V C 1.274 177.138 176.094 -0.385 0.000 1.502 218 V CA 0.068 62.023 62.300 -0.574 0.000 1.026 218 V CB 0.488 31.729 31.823 -0.971 0.000 0.840 218 V HN 0.156 nan 8.190 nan 0.000 0.437 219 M N 1.813 121.269 119.600 -0.240 0.000 2.151 219 M HA -0.205 4.275 4.480 -0.000 0.000 0.256 219 M C 2.148 178.368 176.300 -0.133 0.000 1.072 219 M CA 2.762 57.966 55.300 -0.161 0.000 1.090 219 M CB -1.006 31.523 32.600 -0.118 0.000 1.294 219 M HN 0.354 nan 8.290 nan 0.000 0.415 220 A N -0.737 122.012 122.820 -0.117 0.000 1.997 220 A HA -0.194 4.125 4.320 -0.000 0.000 0.221 220 A C 1.897 179.452 177.584 -0.049 0.000 1.172 220 A CA 2.095 54.086 52.037 -0.077 0.000 0.645 220 A CB -0.766 18.195 19.000 -0.066 0.000 0.813 220 A HN 0.690 nan 8.150 nan 0.000 0.454 221 E N -1.004 119.163 120.200 -0.055 0.000 2.481 221 E HA 0.196 4.546 4.350 -0.000 0.000 0.198 221 E C -0.425 176.284 176.600 0.181 0.000 1.027 221 E CA -0.068 56.384 56.400 0.087 0.000 0.900 221 E CB 0.380 30.131 29.700 0.085 0.000 0.993 221 E HN 0.281 nan 8.360 nan 0.000 0.482 222 V N 2.192 122.129 119.914 0.039 0.000 2.439 222 V HA 0.043 4.163 4.120 -0.000 0.000 0.282 222 V C 0.679 176.795 176.094 0.036 0.000 1.039 222 V CA -0.042 62.298 62.300 0.067 0.000 0.913 222 V CB 1.647 33.450 31.823 -0.034 0.000 0.983 222 V HN 0.004 nan 8.190 nan 0.000 0.460 223 D N 3.896 124.333 120.400 0.063 0.000 2.269 223 D HA 0.195 4.834 4.640 -0.000 0.000 0.220 223 D C 0.152 176.460 176.300 0.013 0.000 0.962 223 D CA 0.967 54.970 54.000 0.006 0.000 0.884 223 D CB 0.640 41.430 40.800 -0.017 0.000 1.023 223 D HN 0.238 nan 8.370 nan 0.000 0.484 224 I N 1.568 122.171 120.570 0.055 0.000 2.498 224 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 224 I C -0.864 175.333 176.117 0.133 0.000 1.032 224 I CA -0.838 60.515 61.300 0.088 0.000 1.073 224 I CB 2.432 40.495 38.000 0.106 0.000 1.251 224 I HN -0.144 nan 8.210 nan 0.000 0.426 225 L N 8.310 129.617 121.223 0.141 0.000 2.353 225 L HA 0.424 4.764 4.340 -0.000 0.000 0.270 225 L C -1.578 175.409 176.870 0.194 0.000 1.003 225 L CA -0.390 54.541 54.840 0.153 0.000 0.862 225 L CB 0.951 43.060 42.059 0.084 0.000 1.221 225 L HN 0.422 nan 8.230 nan 0.000 0.430 226 Y N 5.809 126.176 120.300 0.111 0.000 2.454 226 Y HA 0.538 5.088 4.550 -0.000 0.000 0.345 226 Y C -0.102 175.837 175.900 0.065 0.000 0.970 226 Y CA -0.444 57.712 58.100 0.093 0.000 1.204 226 Y CB 0.705 39.229 38.460 0.106 0.000 1.122 226 Y HN 0.536 nan 8.280 nan 0.000 0.514 227 M N 3.867 123.387 119.600 -0.133 0.000 2.359 227 M HA 0.357 4.837 4.480 -0.000 0.000 0.322 227 M C -0.223 175.873 176.300 -0.340 0.000 1.166 227 M CA -0.119 55.126 55.300 -0.090 0.000 1.067 227 M CB 1.689 34.301 32.600 0.020 0.000 1.523 227 M HN 0.561 nan 8.290 nan 0.000 0.467 228 T N 0.411 114.851 114.554 -0.190 0.000 2.896 228 T HA 0.407 4.757 4.350 -0.000 0.000 0.297 228 T C -0.841 173.840 174.700 -0.033 0.000 1.108 228 T CA -0.737 61.209 62.100 -0.257 0.000 1.004 228 T CB 2.150 70.978 68.868 -0.067 0.000 1.159 228 T HN 0.623 nan 8.240 nan 0.000 0.499 229 R N 1.946 122.452 120.500 0.010 0.000 2.421 229 R HA 0.395 4.735 4.340 -0.000 0.000 0.305 229 R C -0.964 175.409 176.300 0.122 0.000 1.039 229 R CA 0.061 56.254 56.100 0.154 0.000 1.003 229 R CB -0.331 30.071 30.300 0.170 0.000 0.959 229 R HN 0.346 nan 8.270 nan 0.000 0.427 230 V N 6.255 126.260 119.914 0.152 0.000 2.432 230 V HA 0.204 4.324 4.120 -0.000 0.000 0.275 230 V C -0.259 175.986 176.094 0.252 0.000 1.043 230 V CA -0.537 61.858 62.300 0.159 0.000 0.925 230 V CB 1.418 33.294 31.823 0.089 0.000 0.985 230 V HN 0.780 nan 8.190 nan 0.000 0.466 231 Q N 3.546 123.462 119.800 0.192 0.000 2.274 231 Q HA 0.279 4.619 4.340 -0.000 0.000 0.256 231 Q C 0.952 177.044 176.000 0.153 0.000 0.927 231 Q CA -0.499 55.387 55.803 0.139 0.000 0.939 231 Q CB 0.793 29.571 28.738 0.067 0.000 1.201 231 Q HN 0.757 nan 8.270 nan 0.000 0.426 232 K N 1.104 121.510 120.400 0.011 0.000 2.585 232 K HA -0.157 4.162 4.320 -0.000 0.000 0.194 232 K C -0.000 176.592 176.600 -0.012 0.000 1.037 232 K CA 1.296 57.517 56.287 -0.109 0.000 0.964 232 K CB 0.206 32.323 32.500 -0.638 0.000 0.787 232 K HN 0.488 nan 8.250 nan 0.000 0.488 233 E N 0.374 120.575 120.200 0.001 0.000 2.400 233 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 233 E C 1.264 177.868 176.600 0.007 0.000 1.012 233 E CA 0.078 56.472 56.400 -0.008 0.000 0.875 233 E CB 0.298 29.979 29.700 -0.031 0.000 0.859 233 E HN 0.185 nan 8.360 nan 0.000 0.498 234 R N 0.225 120.750 120.500 0.041 0.000 2.323 234 R HA 0.183 4.523 4.340 -0.000 0.000 0.198 234 R C 0.142 176.511 176.300 0.116 0.000 0.988 234 R CA 0.401 56.540 56.100 0.065 0.000 1.041 234 R CB -0.454 29.919 30.300 0.122 0.000 0.926 234 R HN 0.164 nan 8.270 nan 0.000 0.476 235 L N -0.880 120.411 121.223 0.114 0.000 2.510 235 L HA 0.307 4.647 4.340 -0.000 0.000 0.252 235 L C -0.163 176.764 176.870 0.094 0.000 1.091 235 L CA -1.102 53.806 54.840 0.114 0.000 0.888 235 L CB 1.648 43.800 42.059 0.156 0.000 1.507 235 L HN -0.077 nan 8.230 nan 0.000 0.407 236 D N -0.707 119.743 120.400 0.084 0.000 2.437 236 D HA 0.321 4.961 4.640 -0.000 0.000 0.259 236 D C -2.274 174.074 176.300 0.080 0.000 1.118 236 D CA -1.553 52.483 54.000 0.061 0.000 1.017 236 D CB 2.115 42.941 40.800 0.045 0.000 1.120 236 D HN 0.127 nan 8.370 nan 0.000 0.541 237 P HA -0.142 nan 4.420 nan 0.000 0.215 237 P C 1.389 178.745 177.300 0.092 0.000 1.163 237 P CA 1.817 64.943 63.100 0.043 0.000 0.894 237 P CB 0.020 31.727 31.700 0.011 0.000 0.791 238 S N -0.976 114.767 115.700 0.072 0.000 2.474 238 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 238 S C 1.844 176.498 174.600 0.089 0.000 0.997 238 S CA 0.887 59.131 58.200 0.073 0.000 0.949 238 S CB -0.605 62.625 63.200 0.050 0.000 0.766 238 S HN 0.330 nan 8.310 nan 0.000 0.517 239 E N 0.016 120.278 120.200 0.104 0.000 2.060 239 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 239 E C 1.762 178.426 176.600 0.107 0.000 0.974 239 E CA 0.350 56.804 56.400 0.091 0.000 0.808 239 E CB -0.147 29.602 29.700 0.081 0.000 0.768 239 E HN 0.566 nan 8.360 nan 0.000 0.453 240 Y N 1.209 121.525 120.300 0.027 0.000 2.053 240 Y HA -0.295 4.255 4.550 -0.000 0.000 0.277 240 Y C 2.121 178.049 175.900 0.046 0.000 1.159 240 Y CA 2.188 60.307 58.100 0.033 0.000 1.125 240 Y CB -0.555 37.922 38.460 0.029 0.000 0.969 240 Y HN 0.101 nan 8.280 nan 0.000 0.492 241 A N 0.404 123.410 122.820 0.310 0.000 1.978 241 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 241 A C 2.040 179.688 177.584 0.107 0.000 1.170 241 A CA 1.672 53.833 52.037 0.206 0.000 0.636 241 A CB -0.954 18.140 19.000 0.155 0.000 0.810 241 A HN 0.613 nan 8.150 nan 0.000 0.448 242 N N -0.358 118.393 118.700 0.083 0.000 2.055 242 N HA -0.067 4.673 4.740 -0.000 0.000 0.199 242 N C 1.287 176.831 175.510 0.057 0.000 1.162 242 N CA 1.466 54.554 53.050 0.062 0.000 0.971 242 N CB -0.446 38.073 38.487 0.055 0.000 1.083 242 N HN 0.113 nan 8.380 nan 0.000 0.434 243 V N 0.685 120.634 119.914 0.057 0.000 3.633 243 V HA 0.158 4.277 4.120 -0.000 0.000 0.283 243 V C 1.518 177.676 176.094 0.107 0.000 1.305 243 V CA 0.663 63.003 62.300 0.067 0.000 1.153 243 V CB -0.370 31.488 31.823 0.058 0.000 0.950 243 V HN 0.369 nan 8.190 nan 0.000 0.432 244 K N 0.633 121.084 120.400 0.085 0.000 2.284 244 K HA 0.301 4.621 4.320 -0.000 0.000 0.198 244 K C 1.308 177.975 176.600 0.110 0.000 1.048 244 K CA 0.745 57.099 56.287 0.112 0.000 0.987 244 K CB 0.177 32.660 32.500 -0.029 0.000 0.800 244 K HN 0.393 nan 8.250 nan 0.000 0.486 245 A N 1.984 124.801 122.820 -0.005 0.000 3.051 245 A HA 0.033 4.353 4.320 -0.000 0.000 0.257 245 A C -0.121 177.499 177.584 0.061 0.000 1.785 245 A CA 0.383 52.390 52.037 -0.049 0.000 1.420 245 A CB -0.307 18.648 19.000 -0.074 0.000 1.063 245 A HN 0.206 nan 8.150 nan 0.000 0.630 246 Q N -0.338 119.553 119.800 0.152 0.000 2.632 246 Q HA 0.328 4.668 4.340 -0.000 0.000 0.352 246 Q C -1.358 174.478 176.000 -0.273 0.000 0.821 246 Q CA 0.097 55.890 55.803 -0.016 0.000 1.060 246 Q CB 0.363 29.060 28.738 -0.068 0.000 1.429 246 Q HN 0.572 nan 8.270 nan 0.000 0.391 247 F N 0.428 120.355 119.950 -0.038 0.000 2.530 247 F HA 0.404 4.931 4.527 -0.000 0.000 0.318 247 F C -0.463 175.330 175.800 -0.012 0.000 1.356 247 F CA -0.890 57.100 58.000 -0.016 0.000 1.135 247 F CB 1.320 40.307 39.000 -0.022 0.000 1.315 247 F HN 0.011 nan 8.300 nan 0.000 0.549 248 V N 2.319 122.246 119.914 0.021 0.000 2.686 248 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 248 V C -1.699 174.393 176.094 -0.003 0.000 1.065 248 V CA -0.887 61.429 62.300 0.028 0.000 0.894 248 V CB 2.025 33.865 31.823 0.029 0.000 1.004 248 V HN 0.243 nan 8.190 nan 0.000 0.424 249 L N 7.410 128.640 121.223 0.011 0.000 2.307 249 L HA 0.732 5.072 4.340 -0.000 0.000 0.282 249 L C 0.158 177.037 176.870 0.014 0.000 1.051 249 L CA 0.204 55.049 54.840 0.008 0.000 0.804 249 L CB 1.121 43.195 42.059 0.025 0.000 1.197 249 L HN 0.799 nan 8.230 nan 0.000 0.431 250 R N 2.921 123.427 120.500 0.010 0.000 2.912 250 R HA 0.606 4.946 4.340 -0.000 0.000 0.262 250 R C 0.531 176.848 176.300 0.028 0.000 1.057 250 R CA -0.275 55.834 56.100 0.015 0.000 0.981 250 R CB 1.500 31.796 30.300 -0.006 0.000 1.201 250 R HN 0.752 nan 8.270 nan 0.000 0.484 251 A N 0.607 123.451 122.820 0.040 0.000 1.933 251 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 251 A C 1.842 179.446 177.584 0.032 0.000 1.175 251 A CA 2.001 54.080 52.037 0.070 0.000 0.628 251 A CB -0.524 18.525 19.000 0.082 0.000 0.814 251 A HN 0.742 nan 8.150 nan 0.000 0.444 252 S N 0.835 116.487 115.700 -0.081 0.000 2.419 252 S HA -0.172 4.297 4.470 -0.000 0.000 0.235 252 S C 1.231 175.710 174.600 -0.203 0.000 1.019 252 S CA 1.322 59.349 58.200 -0.288 0.000 0.982 252 S CB -0.471 62.585 63.200 -0.240 0.000 0.789 252 S HN 0.591 nan 8.310 nan 0.000 0.490 253 D N 1.866 122.228 120.400 -0.063 0.000 2.264 253 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 253 D C 1.398 177.710 176.300 0.020 0.000 0.966 253 D CA 0.643 54.624 54.000 -0.032 0.000 0.864 253 D CB -0.299 40.480 40.800 -0.036 0.000 0.933 253 D HN 0.407 nan 8.370 nan 0.000 0.499 254 L N 0.322 121.595 121.223 0.084 0.000 2.627 254 L HA 0.004 4.343 4.340 -0.000 0.000 0.233 254 L C 1.640 178.610 176.870 0.166 0.000 1.144 254 L CA 0.053 54.933 54.840 0.066 0.000 0.892 254 L CB -0.317 41.786 42.059 0.073 0.000 1.039 254 L HN -0.054 nan 8.230 nan 0.000 0.442 255 H N 1.028 120.086 119.070 -0.020 0.000 2.422 255 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 255 H C 1.515 176.838 175.328 -0.009 0.000 1.098 255 H CA 1.357 57.403 56.048 -0.004 0.000 1.315 255 H CB -0.108 29.650 29.762 -0.007 0.000 1.382 255 H HN 0.546 nan 8.280 nan 0.000 0.523 256 N N -0.241 118.487 118.700 0.046 0.000 2.214 256 N HA 0.266 5.006 4.740 -0.000 0.000 0.214 256 N C 0.132 175.614 175.510 -0.046 0.000 1.132 256 N CA 0.082 53.125 53.050 -0.012 0.000 0.856 256 N CB 1.078 39.561 38.487 -0.007 0.000 1.020 256 N HN 0.072 nan 8.380 nan 0.000 0.509 257 A N 1.680 124.453 122.820 -0.077 0.000 2.407 257 A HA 0.184 4.504 4.320 -0.000 0.000 0.248 257 A C 0.404 177.943 177.584 -0.075 0.000 1.082 257 A CA -0.259 51.690 52.037 -0.147 0.000 0.785 257 A CB 0.466 19.234 19.000 -0.388 0.000 1.020 257 A HN 0.199 nan 8.150 nan 0.000 0.489 258 K N 0.848 121.209 120.400 -0.065 0.000 2.397 258 K HA 0.221 4.541 4.320 -0.000 0.000 0.265 258 K C 1.369 178.001 176.600 0.054 0.000 0.982 258 K CA 0.419 56.693 56.287 -0.020 0.000 0.931 258 K CB 0.380 32.858 32.500 -0.037 0.000 0.943 258 K HN 0.742 nan 8.250 nan 0.000 0.501 259 A N 2.179 125.020 122.820 0.035 0.000 2.019 259 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 259 A C 1.492 179.092 177.584 0.026 0.000 1.164 259 A CA 2.034 54.096 52.037 0.042 0.000 0.644 259 A CB -0.712 18.277 19.000 -0.019 0.000 0.805 259 A HN 0.906 nan 8.150 nan 0.000 0.449 260 N N -1.751 116.947 118.700 -0.003 0.000 2.280 260 N HA 0.090 4.830 4.740 -0.000 0.000 0.192 260 N C 0.633 176.125 175.510 -0.029 0.000 1.109 260 N CA -0.069 52.949 53.050 -0.053 0.000 0.855 260 N CB -0.196 38.241 38.487 -0.084 0.000 0.974 260 N HN 0.291 nan 8.380 nan 0.000 0.482 261 M N 1.435 121.061 119.600 0.044 0.000 2.249 261 M HA 0.155 4.635 4.480 -0.000 0.000 0.340 261 M C -0.791 175.541 176.300 0.054 0.000 1.166 261 M CA 0.551 55.848 55.300 -0.004 0.000 1.115 261 M CB 0.350 32.865 32.600 -0.142 0.000 1.606 261 M HN 0.048 nan 8.290 nan 0.000 0.448 262 K N 3.637 124.039 120.400 0.003 0.000 2.375 262 K HA 0.593 4.912 4.320 -0.000 0.000 0.249 262 K C -1.525 175.134 176.600 0.099 0.000 0.942 262 K CA -0.712 55.595 56.287 0.034 0.000 0.806 262 K CB 2.165 34.619 32.500 -0.075 0.000 1.227 262 K HN 0.526 nan 8.250 nan 0.000 0.430 263 V N 3.477 123.494 119.914 0.172 0.000 2.347 263 V HA 0.351 4.471 4.120 -0.000 0.000 0.280 263 V C -0.461 175.797 176.094 0.273 0.000 1.021 263 V CA -0.858 61.568 62.300 0.209 0.000 0.847 263 V CB 1.111 33.095 31.823 0.269 0.000 0.990 263 V HN 0.468 nan 8.190 nan 0.000 0.444 264 L N 4.437 125.762 121.223 0.171 0.000 2.330 264 L HA 0.715 5.055 4.340 -0.000 0.000 0.271 264 L C -0.320 176.472 176.870 -0.130 0.000 1.013 264 L CA -0.260 54.635 54.840 0.092 0.000 0.816 264 L CB 1.582 43.699 42.059 0.096 0.000 1.287 264 L HN 0.671 nan 8.230 nan 0.000 0.435 265 H N 3.505 122.430 119.070 -0.242 0.000 3.154 265 H HA 0.231 4.786 4.556 -0.000 0.000 0.330 265 H C -2.380 172.827 175.328 -0.200 0.000 1.033 265 H CA -1.099 54.748 56.048 -0.333 0.000 1.393 265 H CB 2.798 32.375 29.762 -0.309 0.000 1.951 265 H HN 0.341 nan 8.280 nan 0.000 0.466 266 P HA -0.133 nan 4.420 nan 0.000 0.218 266 P C 0.089 177.502 177.300 0.188 0.000 1.146 266 P CA 0.768 63.906 63.100 0.063 0.000 0.820 266 P CB 0.950 32.682 31.700 0.054 0.000 0.778 267 L N -3.164 118.293 121.223 0.389 0.000 0.585 267 L HA -0.095 4.245 4.340 -0.000 0.000 0.356 267 L C -2.128 174.845 176.870 0.171 0.000 0.963 267 L CA -0.863 54.110 54.840 0.222 0.000 1.223 267 L CB -2.055 40.086 42.059 0.137 0.000 0.011 267 L HN 0.064 nan 8.230 nan 0.000 0.091 268 P HA 0.164 nan 4.420 nan 0.000 0.271 268 P C -1.178 176.117 177.300 -0.009 0.000 1.218 268 P CA -0.243 62.882 63.100 0.042 0.000 0.780 268 P CB 0.897 32.625 31.700 0.046 0.000 0.901 269 R N 2.722 123.093 120.500 -0.215 0.000 2.346 269 R HA 0.296 4.636 4.340 -0.000 0.000 0.311 269 R C -0.540 175.677 176.300 -0.138 0.000 0.983 269 R CA -0.383 55.480 56.100 -0.396 0.000 0.880 269 R CB 0.965 30.794 30.300 -0.784 0.000 1.100 269 R HN 0.264 nan 8.270 nan 0.000 0.453 270 V N 2.695 122.580 119.914 -0.047 0.000 2.599 270 V HA -0.016 4.104 4.120 -0.000 0.000 0.237 270 V C 0.762 176.857 176.094 0.001 0.000 1.081 270 V CA 1.563 63.859 62.300 -0.006 0.000 1.107 270 V CB -0.163 31.678 31.823 0.030 0.000 0.808 270 V HN 0.915 nan 8.190 nan 0.000 0.486 271 D N -1.089 119.331 120.400 0.033 0.000 2.516 271 D HA -0.056 4.584 4.640 -0.000 0.000 0.241 271 D C 1.447 177.770 176.300 0.038 0.000 1.246 271 D CA 0.369 54.391 54.000 0.037 0.000 0.808 271 D CB -0.603 40.240 40.800 0.073 0.000 1.147 271 D HN 0.441 nan 8.370 nan 0.000 0.527 272 E N 1.320 121.550 120.200 0.049 0.000 2.396 272 E HA -0.101 4.249 4.350 -0.000 0.000 0.200 272 E C 0.446 177.051 176.600 0.008 0.000 1.023 272 E CA 0.553 56.986 56.400 0.055 0.000 0.857 272 E CB 0.247 30.012 29.700 0.107 0.000 0.775 272 E HN 0.436 nan 8.360 nan 0.000 0.525 273 I N 0.995 121.529 120.570 -0.061 0.000 2.478 273 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 273 I C -0.338 175.750 176.117 -0.049 0.000 1.042 273 I CA -1.022 60.231 61.300 -0.078 0.000 1.067 273 I CB 1.960 39.821 38.000 -0.231 0.000 1.233 273 I HN -0.064 nan 8.210 nan 0.000 0.431 274 A N 3.843 126.664 122.820 0.003 0.000 2.371 274 A HA 0.320 4.640 4.320 -0.000 0.000 0.257 274 A C 1.213 178.828 177.584 0.053 0.000 1.089 274 A CA -0.137 51.915 52.037 0.024 0.000 0.794 274 A CB 0.406 19.424 19.000 0.030 0.000 1.029 274 A HN 0.806 nan 8.150 nan 0.000 0.488 275 T N 0.854 115.444 114.554 0.060 0.000 2.848 275 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 275 T C 1.288 176.050 174.700 0.104 0.000 1.081 275 T CA 2.118 64.273 62.100 0.092 0.000 1.125 275 T CB -0.378 68.533 68.868 0.072 0.000 0.848 275 T HN 0.901 nan 8.240 nan 0.000 0.503 276 D N 0.487 120.938 120.400 0.085 0.000 2.347 276 D HA 0.001 4.640 4.640 -0.000 0.000 0.213 276 D C 1.793 178.156 176.300 0.105 0.000 0.985 276 D CA 0.209 54.259 54.000 0.084 0.000 0.879 276 D CB -0.557 40.280 40.800 0.061 0.000 0.919 276 D HN 0.288 nan 8.370 nan 0.000 0.526 277 V N 1.168 121.160 119.914 0.130 0.000 2.548 277 V HA -0.178 3.941 4.120 -0.000 0.000 0.249 277 V C 1.648 177.850 176.094 0.180 0.000 1.055 277 V CA 1.694 64.093 62.300 0.165 0.000 1.065 277 V CB -0.452 31.486 31.823 0.193 0.000 0.681 277 V HN 0.063 nan 8.190 nan 0.000 0.462 278 D N 0.493 121.013 120.400 0.199 0.000 2.158 278 D HA -0.198 4.441 4.640 -0.000 0.000 0.197 278 D C 2.041 178.395 176.300 0.090 0.000 0.995 278 D CA 1.268 55.358 54.000 0.151 0.000 0.846 278 D CB -0.239 40.687 40.800 0.209 0.000 0.941 278 D HN 0.397 nan 8.370 nan 0.000 0.456 279 K N -0.203 120.251 120.400 0.091 0.000 2.525 279 K HA 0.054 4.374 4.320 -0.000 0.000 0.192 279 K C 0.605 177.239 176.600 0.056 0.000 1.029 279 K CA 0.197 56.523 56.287 0.065 0.000 1.029 279 K CB 0.228 32.764 32.500 0.061 0.000 0.814 279 K HN 0.034 nan 8.250 nan 0.000 0.503 280 T N 1.924 116.521 114.554 0.073 0.000 2.868 280 T HA 0.065 4.415 4.350 -0.000 0.000 0.292 280 T C -1.547 173.160 174.700 0.013 0.000 1.028 280 T CA -1.366 60.771 62.100 0.061 0.000 1.059 280 T CB 1.164 70.120 68.868 0.147 0.000 0.991 280 T HN 0.068 nan 8.240 nan 0.000 0.531 281 P HA -0.009 nan 4.420 nan 0.000 0.233 281 P C 0.458 177.706 177.300 -0.087 0.000 1.167 281 P CA 1.020 64.069 63.100 -0.086 0.000 0.770 281 P CB 0.020 31.611 31.700 -0.181 0.000 0.837 282 H N 0.039 119.142 119.070 0.054 0.000 2.548 282 H HA 0.289 4.844 4.556 -0.000 0.000 0.268 282 H C 0.979 176.367 175.328 0.099 0.000 0.975 282 H CA 0.030 56.100 56.048 0.036 0.000 1.195 282 H CB -0.101 29.678 29.762 0.030 0.000 1.397 282 H HN 0.095 nan 8.280 nan 0.000 0.572 283 A N 0.814 123.737 122.820 0.172 0.000 2.410 283 A HA -0.029 4.291 4.320 -0.000 0.000 0.292 283 A C 0.010 177.542 177.584 -0.086 0.000 1.232 283 A CA -0.198 51.809 52.037 -0.050 0.000 0.893 283 A CB -0.484 18.356 19.000 -0.266 0.000 1.131 283 A HN 0.734 nan 8.150 nan 0.000 0.530 284 W N 3.626 124.735 121.300 -0.317 0.000 2.818 284 W HA 0.116 4.776 4.660 -0.000 0.000 0.403 284 W C 0.134 176.514 176.519 -0.231 0.000 0.991 284 W CA -0.199 57.007 57.345 -0.231 0.000 1.925 284 W CB 0.337 29.756 29.460 -0.068 0.000 1.166 284 W HN 1.085 nan 8.180 nan 0.000 0.605 285 Y N -2.018 118.214 120.300 -0.115 0.000 2.293 285 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 285 Y C 1.697 177.413 175.900 -0.306 0.000 1.137 285 Y CA 0.886 58.844 58.100 -0.236 0.000 1.202 285 Y CB -1.584 36.657 38.460 -0.365 0.000 0.990 285 Y HN -0.208 nan 8.280 nan 0.000 0.537 286 F N 0.544 120.426 119.950 -0.113 0.000 2.293 286 F HA -0.038 4.488 4.527 -0.000 0.000 0.297 286 F C 2.104 177.803 175.800 -0.169 0.000 1.089 286 F CA 0.597 58.542 58.000 -0.091 0.000 1.377 286 F CB -0.890 38.030 39.000 -0.134 0.000 1.051 286 F HN 0.029 nan 8.300 nan 0.000 0.511 287 Q N 0.050 119.706 119.800 -0.241 0.000 2.224 287 Q HA -0.181 4.158 4.340 -0.000 0.000 0.203 287 Q C 2.188 178.117 176.000 -0.118 0.000 0.970 287 Q CA 1.171 56.744 55.803 -0.383 0.000 0.865 287 Q CB -0.485 27.534 28.738 -1.199 0.000 0.922 287 Q HN 0.512 nan 8.270 nan 0.000 0.445 288 Q N -0.129 119.657 119.800 -0.024 0.000 2.046 288 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 288 Q C 1.852 177.931 176.000 0.130 0.000 0.975 288 Q CA 1.434 57.319 55.803 0.136 0.000 0.836 288 Q CB -0.177 28.661 28.738 0.168 0.000 0.896 288 Q HN 0.417 nan 8.270 nan 0.000 0.428 289 A N 0.318 123.204 122.820 0.112 0.000 2.019 289 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 289 A C 2.177 179.796 177.584 0.059 0.000 1.164 289 A CA 1.479 53.575 52.037 0.099 0.000 0.644 289 A CB -1.024 18.059 19.000 0.139 0.000 0.805 289 A HN 0.609 nan 8.150 nan 0.000 0.449 290 G N 0.091 108.929 108.800 0.064 0.000 2.402 290 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 290 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 290 G C 1.296 176.249 174.900 0.089 0.000 1.162 290 G CA 0.922 46.051 45.100 0.049 0.000 0.777 290 G HN 0.528 nan 8.290 nan 0.000 0.539 291 N N 1.260 120.097 118.700 0.228 0.000 2.364 291 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 291 N C 2.244 177.852 175.510 0.163 0.000 1.022 291 N CA 1.027 54.324 53.050 0.412 0.000 0.883 291 N CB -0.584 38.241 38.487 0.564 0.000 0.965 291 N HN 0.317 nan 8.380 nan 0.000 0.438 292 G N 1.298 110.114 108.800 0.027 0.000 2.450 292 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 292 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 292 G C 1.439 176.199 174.900 -0.234 0.000 1.130 292 G CA 0.276 45.321 45.100 -0.093 0.000 0.760 292 G HN 0.202 nan 8.290 nan 0.000 0.557 293 I N 0.257 120.624 120.570 -0.338 0.000 2.226 293 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 293 I C 2.430 178.163 176.117 -0.641 0.000 1.100 293 I CA 1.094 62.075 61.300 -0.532 0.000 1.374 293 I CB -1.110 36.437 38.000 -0.755 0.000 1.057 293 I HN 0.124 nan 8.210 nan 0.000 0.413 294 F N 0.969 120.851 119.950 -0.113 0.000 2.270 294 F HA 0.121 4.647 4.527 -0.000 0.000 0.295 294 F C 2.615 178.233 175.800 -0.303 0.000 1.087 294 F CA 0.801 58.685 58.000 -0.194 0.000 1.365 294 F CB -1.187 37.672 39.000 -0.234 0.000 1.056 294 F HN -0.046 nan 8.300 nan 0.000 0.506 295 A N 0.977 123.655 122.820 -0.236 0.000 1.883 295 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 295 A C 2.415 179.900 177.584 -0.166 0.000 1.186 295 A CA 1.431 53.334 52.037 -0.222 0.000 0.624 295 A CB -0.485 18.423 19.000 -0.153 0.000 0.822 295 A HN 0.186 nan 8.150 nan 0.000 0.444 296 R N -0.367 119.993 120.500 -0.234 0.000 2.075 296 R HA -0.126 4.213 4.340 -0.000 0.000 0.232 296 R C 2.254 178.500 176.300 -0.090 0.000 1.126 296 R CA 1.504 57.452 56.100 -0.254 0.000 0.963 296 R CB -0.860 29.096 30.300 -0.574 0.000 0.858 296 R HN 0.723 nan 8.270 nan 0.000 0.435 297 Q N 0.458 120.201 119.800 -0.095 0.000 2.112 297 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 297 Q C 2.154 178.159 176.000 0.009 0.000 0.987 297 Q CA 1.857 57.647 55.803 -0.022 0.000 0.858 297 Q CB -0.214 28.516 28.738 -0.013 0.000 0.905 297 Q HN 0.399 nan 8.270 nan 0.000 0.420 298 A N 0.288 123.102 122.820 -0.010 0.000 1.969 298 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 298 A C 1.951 179.552 177.584 0.027 0.000 1.169 298 A CA 0.906 52.946 52.037 0.006 0.000 0.635 298 A CB -0.368 18.616 19.000 -0.027 0.000 0.810 298 A HN 0.281 nan 8.150 nan 0.000 0.445 299 L N -0.391 120.852 121.223 0.032 0.000 2.044 299 L HA -0.015 4.324 4.340 -0.000 0.000 0.205 299 L C 2.375 179.293 176.870 0.080 0.000 1.075 299 L CA 1.397 56.275 54.840 0.064 0.000 0.747 299 L CB -0.488 41.621 42.059 0.084 0.000 0.903 299 L HN 0.390 nan 8.230 nan 0.000 0.435 300 L N -1.259 120.020 121.223 0.094 0.000 2.046 300 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 300 L C 2.597 179.510 176.870 0.072 0.000 1.077 300 L CA 1.197 56.092 54.840 0.091 0.000 0.747 300 L CB -0.842 41.279 42.059 0.104 0.000 0.896 300 L HN 0.340 nan 8.230 nan 0.000 0.432 301 A N 0.508 123.366 122.820 0.064 0.000 1.835 301 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 301 A C 2.181 179.813 177.584 0.080 0.000 1.199 301 A CA 1.566 53.641 52.037 0.063 0.000 0.615 301 A CB -0.939 18.092 19.000 0.051 0.000 0.838 301 A HN 0.354 nan 8.150 nan 0.000 0.444 302 L N -0.560 120.708 121.223 0.076 0.000 2.129 302 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 302 L C 2.399 179.345 176.870 0.127 0.000 1.087 302 L CA 0.976 55.873 54.840 0.094 0.000 0.757 302 L CB -0.571 41.532 42.059 0.074 0.000 0.896 302 L HN 0.266 nan 8.230 nan 0.000 0.434 303 V N -0.371 119.596 119.914 0.088 0.000 2.535 303 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 303 V C 2.004 178.120 176.094 0.037 0.000 1.045 303 V CA 1.180 63.500 62.300 0.033 0.000 1.058 303 V CB 0.144 31.969 31.823 0.003 0.000 0.689 303 V HN 0.342 nan 8.190 nan 0.000 0.461 304 L N -0.414 120.871 121.223 0.103 0.000 2.567 304 L HA 0.220 4.559 4.340 -0.000 0.000 0.225 304 L C 0.486 177.519 176.870 0.271 0.000 1.119 304 L CA 0.232 55.153 54.840 0.136 0.000 0.871 304 L CB -0.001 42.110 42.059 0.086 0.000 1.036 304 L HN 0.277 nan 8.230 nan 0.000 0.459 305 N N -0.304 118.563 118.700 0.278 0.000 2.442 305 N HA 0.205 4.945 4.740 -0.000 0.000 0.274 305 N C 0.938 176.450 175.510 0.003 0.000 1.002 305 N CA -0.465 52.678 53.050 0.154 0.000 0.910 305 N CB 1.054 39.589 38.487 0.080 0.000 1.244 305 N HN -0.132 nan 8.380 nan 0.000 0.492 306 R N 1.402 121.658 120.500 -0.408 0.000 2.115 306 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 306 R C -0.487 175.633 176.300 -0.301 0.000 1.133 306 R CA 1.522 57.176 56.100 -0.743 0.000 0.935 306 R CB -0.342 29.602 30.300 -0.593 0.000 0.853 306 R HN 0.664 nan 8.270 nan 0.000 0.433 307 D N 0.217 120.515 120.400 -0.171 0.000 2.629 307 D HA 0.263 4.902 4.640 -0.000 0.000 0.250 307 D C -1.023 175.248 176.300 -0.047 0.000 1.126 307 D CA -0.580 53.366 54.000 -0.091 0.000 0.852 307 D CB 2.225 42.977 40.800 -0.079 0.000 1.335 307 D HN -0.132 nan 8.370 nan 0.000 0.518 308 L N 2.391 123.603 121.223 -0.019 0.000 2.305 308 L HA 0.292 4.632 4.340 -0.000 0.000 0.284 308 L C -0.945 175.926 176.870 0.001 0.000 1.013 308 L CA -0.673 54.167 54.840 -0.000 0.000 0.819 308 L CB 1.724 43.793 42.059 0.017 0.000 1.227 308 L HN 0.132 nan 8.230 nan 0.000 0.417 309 V N 6.284 126.198 119.914 0.001 0.000 2.385 309 V HA 0.347 4.467 4.120 -0.000 0.000 0.269 309 V C 0.144 176.244 176.094 0.009 0.000 1.043 309 V CA -0.478 61.824 62.300 0.003 0.000 0.906 309 V CB 0.970 32.793 31.823 0.001 0.000 0.995 309 V HN 0.680 nan 8.190 nan 0.000 0.467 310 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 54.849 54.840 0.014 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