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 1q95_1_D 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 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 2 N N 2.771 121.469 118.700 -0.004 0.000 2.444 2 N HA 0.455 5.195 4.740 -0.000 0.000 0.255 2 N C -1.775 173.789 175.510 0.089 0.000 1.255 2 N CA -0.857 52.220 53.050 0.045 0.000 0.933 2 N CB 0.405 38.923 38.487 0.051 0.000 1.143 2 N HN 0.176 nan 8.380 nan 0.000 0.453 3 P HA -0.174 nan 4.420 nan 0.000 0.217 3 P C 0.629 177.973 177.300 0.073 0.000 1.148 3 P CA 1.352 64.490 63.100 0.063 0.000 0.834 3 P CB 0.124 31.853 31.700 0.048 0.000 0.783 4 L N -4.251 117.026 121.223 0.090 0.000 2.607 4 L HA 0.115 4.454 4.340 -0.000 0.000 0.228 4 L C 0.773 177.700 176.870 0.094 0.000 1.123 4 L CA -0.634 54.253 54.840 0.079 0.000 0.890 4 L CB -0.453 41.653 42.059 0.079 0.000 1.103 4 L HN -0.040 nan 8.230 nan 0.000 0.468 5 Y N 2.739 123.040 120.300 0.003 0.000 2.721 5 Y HA -0.131 4.419 4.550 -0.000 0.000 0.329 5 Y C 1.020 176.904 175.900 -0.027 0.000 1.211 5 Y CA -0.093 58.005 58.100 -0.004 0.000 1.512 5 Y CB 0.168 38.628 38.460 -0.000 0.000 1.249 5 Y HN 0.187 nan 8.280 nan 0.000 0.549 6 Q N 2.099 121.494 119.800 -0.675 0.000 2.480 6 Q HA -0.268 4.072 4.340 -0.000 0.000 0.265 6 Q C -0.650 175.118 176.000 -0.388 0.000 1.072 6 Q CA 1.051 56.486 55.803 -0.613 0.000 1.018 6 Q CB -1.023 27.237 28.738 -0.796 0.000 1.433 6 Q HN 0.635 nan 8.270 nan 0.000 0.513 7 K N 0.693 120.940 120.400 -0.256 0.000 2.098 7 K HA 0.376 4.696 4.320 -0.000 0.000 0.258 7 K C 0.172 176.654 176.600 -0.196 0.000 0.973 7 K CA -0.639 55.513 56.287 -0.225 0.000 0.898 7 K CB 0.808 33.260 32.500 -0.080 0.000 1.057 7 K HN 0.113 nan 8.250 nan 0.000 0.447 8 H N 1.826 120.880 119.070 -0.026 0.000 2.582 8 H HA 0.217 4.773 4.556 -0.000 0.000 0.345 8 H C 0.082 175.415 175.328 0.007 0.000 1.104 8 H CA -0.110 55.928 56.048 -0.016 0.000 1.390 8 H CB 0.863 30.610 29.762 -0.024 0.000 1.461 8 H HN 0.218 nan 8.280 nan 0.000 0.551 9 I N 5.089 125.751 120.570 0.152 0.000 2.503 9 I HA 0.009 4.179 4.170 -0.000 0.000 0.277 9 I C 0.749 176.926 176.117 0.101 0.000 1.078 9 I CA -0.109 61.261 61.300 0.117 0.000 1.184 9 I CB 0.307 38.383 38.000 0.127 0.000 1.353 9 I HN 0.461 nan 8.210 nan 0.000 0.490 10 I N 1.493 122.111 120.570 0.080 0.000 2.899 10 I HA 0.136 4.306 4.170 -0.000 0.000 0.257 10 I C 1.077 177.224 176.117 0.051 0.000 1.115 10 I CA 0.776 62.102 61.300 0.044 0.000 1.451 10 I CB -0.096 37.907 38.000 0.004 0.000 1.251 10 I HN 0.384 nan 8.210 nan 0.000 0.456 11 S N 0.520 116.251 115.700 0.051 0.000 2.536 11 S HA 0.477 4.947 4.470 -0.000 0.000 0.287 11 S C 0.777 175.415 174.600 0.063 0.000 1.101 11 S CA -0.598 57.636 58.200 0.055 0.000 0.950 11 S CB 1.480 64.696 63.200 0.027 0.000 1.056 11 S HN 0.054 nan 8.310 nan 0.000 0.481 12 I N 3.786 124.402 120.570 0.077 0.000 2.493 12 I HA -0.105 4.065 4.170 -0.000 0.000 0.254 12 I C 2.161 178.309 176.117 0.052 0.000 1.160 12 I CA 1.138 62.482 61.300 0.074 0.000 1.445 12 I CB -1.276 36.776 38.000 0.086 0.000 1.086 12 I HN 0.782 nan 8.210 nan 0.000 0.433 13 N N 0.777 119.504 118.700 0.044 0.000 2.364 13 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 13 N C 0.599 176.119 175.510 0.016 0.000 1.022 13 N CA 0.822 53.887 53.050 0.026 0.000 0.883 13 N CB 0.223 38.718 38.487 0.014 0.000 0.965 13 N HN 0.333 nan 8.380 nan 0.000 0.438 14 D N 0.021 120.435 120.400 0.022 0.000 2.369 14 D HA 0.122 4.762 4.640 -0.000 0.000 0.211 14 D C -0.060 176.254 176.300 0.024 0.000 1.077 14 D CA 0.211 54.222 54.000 0.019 0.000 0.842 14 D CB 0.740 41.554 40.800 0.023 0.000 0.947 14 D HN 0.255 nan 8.370 nan 0.000 0.509 15 L N 0.922 122.162 121.223 0.028 0.000 2.325 15 L HA 0.318 4.658 4.340 -0.000 0.000 0.278 15 L C 0.702 177.577 176.870 0.008 0.000 1.023 15 L CA -0.679 54.178 54.840 0.029 0.000 0.811 15 L CB 1.884 43.973 42.059 0.051 0.000 1.249 15 L HN -0.145 nan 8.230 nan 0.000 0.431 16 S N 1.221 116.920 115.700 -0.002 0.000 2.713 16 S HA 0.374 4.844 4.470 -0.000 0.000 0.283 16 S C 0.775 175.339 174.600 -0.061 0.000 1.161 16 S CA -0.754 57.425 58.200 -0.035 0.000 0.999 16 S CB 1.866 65.048 63.200 -0.030 0.000 1.039 16 S HN 0.697 nan 8.310 nan 0.000 0.548 17 R N 0.449 120.863 120.500 -0.142 0.000 2.105 17 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 17 R C 1.129 177.376 176.300 -0.088 0.000 1.135 17 R CA 2.146 58.100 56.100 -0.243 0.000 0.967 17 R CB -0.602 29.449 30.300 -0.416 0.000 0.861 17 R HN 0.765 nan 8.270 nan 0.000 0.442 18 D N 0.441 120.813 120.400 -0.046 0.000 2.117 18 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 18 D C 1.233 177.553 176.300 0.033 0.000 0.987 18 D CA 1.261 55.263 54.000 0.003 0.000 0.829 18 D CB -0.232 40.569 40.800 0.002 0.000 0.961 18 D HN 0.336 nan 8.370 nan 0.000 0.460 19 D N 0.822 121.240 120.400 0.030 0.000 2.097 19 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 19 D C 2.489 178.838 176.300 0.082 0.000 0.989 19 D CA 0.453 54.485 54.000 0.053 0.000 0.827 19 D CB -0.310 40.517 40.800 0.046 0.000 0.966 19 D HN 0.236 nan 8.370 nan 0.000 0.456 20 L N 0.780 122.060 121.223 0.095 0.000 2.017 20 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 20 L C 2.084 179.060 176.870 0.175 0.000 1.073 20 L CA 1.155 56.087 54.840 0.154 0.000 0.745 20 L CB -0.578 41.612 42.059 0.219 0.000 0.894 20 L HN 0.044 nan 8.230 nan 0.000 0.432 21 N N -0.178 118.625 118.700 0.172 0.000 2.223 21 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 21 N C 1.770 177.354 175.510 0.122 0.000 1.016 21 N CA 0.603 53.752 53.050 0.164 0.000 0.863 21 N CB -0.041 38.535 38.487 0.148 0.000 0.983 21 N HN 0.147 nan 8.380 nan 0.000 0.429 22 L N 1.033 122.317 121.223 0.102 0.000 2.056 22 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 22 L C 1.932 178.862 176.870 0.102 0.000 1.078 22 L CA 1.360 56.254 54.840 0.089 0.000 0.749 22 L CB -0.514 41.590 42.059 0.075 0.000 0.901 22 L HN -0.065 nan 8.230 nan 0.000 0.433 23 V N -0.146 119.836 119.914 0.114 0.000 2.237 23 V HA -0.327 3.793 4.120 -0.000 0.000 0.245 23 V C 2.613 178.797 176.094 0.151 0.000 1.046 23 V CA 2.149 64.521 62.300 0.119 0.000 1.007 23 V CB -0.835 31.060 31.823 0.120 0.000 0.638 23 V HN 0.437 nan 8.190 nan 0.000 0.445 24 L N 0.321 121.657 121.223 0.188 0.000 2.043 24 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 24 L C 2.778 179.772 176.870 0.206 0.000 1.075 24 L CA 1.821 56.814 54.840 0.256 0.000 0.752 24 L CB -0.996 41.188 42.059 0.208 0.000 0.891 24 L HN 0.414 nan 8.230 nan 0.000 0.432 25 A N -0.448 122.455 122.820 0.139 0.000 1.902 25 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 25 A C 2.366 180.012 177.584 0.104 0.000 1.181 25 A CA 2.320 54.419 52.037 0.104 0.000 0.623 25 A CB -0.806 18.242 19.000 0.080 0.000 0.818 25 A HN 0.393 nan 8.150 nan 0.000 0.443 26 T N 0.042 114.659 114.554 0.105 0.000 2.812 26 T HA 0.099 4.449 4.350 -0.000 0.000 0.264 26 T C 2.249 177.011 174.700 0.104 0.000 1.042 26 T CA 1.241 63.396 62.100 0.091 0.000 1.140 26 T CB -0.400 68.516 68.868 0.081 0.000 0.870 26 T HN 0.576 nan 8.240 nan 0.000 0.445 27 A N 1.706 124.606 122.820 0.133 0.000 1.917 27 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 27 A C 2.636 180.318 177.584 0.164 0.000 1.182 27 A CA 2.007 54.117 52.037 0.122 0.000 0.633 27 A CB -1.158 17.894 19.000 0.088 0.000 0.819 27 A HN 0.510 nan 8.150 nan 0.000 0.448 28 A N -0.430 122.537 122.820 0.245 0.000 1.933 28 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 28 A C 2.127 179.748 177.584 0.063 0.000 1.175 28 A CA 1.858 53.998 52.037 0.171 0.000 0.628 28 A CB -0.400 18.674 19.000 0.123 0.000 0.814 28 A HN 0.578 nan 8.150 nan 0.000 0.444 29 K N -0.410 120.028 120.400 0.063 0.000 2.025 29 K HA 0.035 4.355 4.320 -0.000 0.000 0.207 29 K C 1.829 178.451 176.600 0.035 0.000 1.049 29 K CA 1.312 57.623 56.287 0.040 0.000 0.933 29 K CB -0.366 32.160 32.500 0.043 0.000 0.714 29 K HN 0.442 nan 8.250 nan 0.000 0.438 30 L N 1.226 122.480 121.223 0.052 0.000 2.141 30 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 30 L C 2.580 179.489 176.870 0.064 0.000 1.094 30 L CA 1.074 55.952 54.840 0.064 0.000 0.763 30 L CB -0.320 41.789 42.059 0.084 0.000 0.908 30 L HN 0.192 nan 8.230 nan 0.000 0.437 31 K N 0.502 120.905 120.400 0.005 0.000 2.097 31 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 31 K C 2.105 178.636 176.600 -0.114 0.000 1.050 31 K CA 1.217 57.401 56.287 -0.172 0.000 0.938 31 K CB 0.032 32.200 32.500 -0.552 0.000 0.718 31 K HN 0.255 nan 8.250 nan 0.000 0.442 32 A N 0.733 123.518 122.820 -0.058 0.000 1.898 32 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 32 A C 0.087 177.671 177.584 -0.000 0.000 1.183 32 A CA 0.930 52.949 52.037 -0.031 0.000 0.622 32 A CB -0.062 18.927 19.000 -0.019 0.000 0.824 32 A HN 0.351 nan 8.150 nan 0.000 0.444 33 N N 0.039 118.747 118.700 0.014 0.000 2.576 33 N HA 0.456 5.196 4.740 -0.000 0.000 0.269 33 N C -3.164 172.368 175.510 0.036 0.000 1.058 33 N CA -1.115 51.949 53.050 0.023 0.000 0.860 33 N CB 1.539 40.038 38.487 0.019 0.000 1.249 33 N HN 0.060 nan 8.380 nan 0.000 0.525 34 P HA 0.113 nan 4.420 nan 0.000 0.270 34 P C -0.650 176.675 177.300 0.042 0.000 1.223 34 P CA -0.101 63.032 63.100 0.055 0.000 0.785 34 P CB 0.661 32.398 31.700 0.061 0.000 0.923 35 Q N 1.719 121.545 119.800 0.043 0.000 3.230 35 Q HA 0.169 4.509 4.340 -0.000 0.000 0.303 35 Q C -1.945 174.074 176.000 0.032 0.000 0.884 35 Q CA -1.344 54.478 55.803 0.032 0.000 0.859 35 Q CB 0.885 29.641 28.738 0.031 0.000 1.432 35 Q HN 0.324 nan 8.270 nan 0.000 0.403 36 P HA -0.226 nan 4.420 nan 0.000 0.219 36 P C 0.472 177.786 177.300 0.024 0.000 1.145 36 P CA 1.467 64.587 63.100 0.032 0.000 0.813 36 P CB 0.355 32.072 31.700 0.029 0.000 0.771 37 E N -2.147 118.059 120.200 0.010 0.000 2.603 37 E HA 0.102 4.452 4.350 -0.000 0.000 0.211 37 E C 1.413 178.004 176.600 -0.014 0.000 0.995 37 E CA -0.388 56.007 56.400 -0.010 0.000 0.990 37 E CB -0.378 29.304 29.700 -0.029 0.000 1.036 37 E HN 0.146 nan 8.360 nan 0.000 0.475 38 L N 0.503 121.730 121.223 0.007 0.000 2.021 38 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 38 L C 1.365 178.243 176.870 0.015 0.000 1.074 38 L CA 1.924 56.772 54.840 0.013 0.000 0.760 38 L CB -0.252 41.825 42.059 0.029 0.000 0.889 38 L HN 0.129 nan 8.230 nan 0.000 0.433 39 L N -0.586 120.651 121.223 0.022 0.000 2.984 39 L HA 0.112 4.452 4.340 -0.000 0.000 0.246 39 L C 1.806 178.689 176.870 0.022 0.000 1.268 39 L CA -0.141 54.720 54.840 0.035 0.000 1.054 39 L CB -0.317 41.772 42.059 0.049 0.000 1.393 39 L HN 0.245 nan 8.230 nan 0.000 0.532 40 K N 0.575 120.955 120.400 -0.034 0.000 2.127 40 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 40 K C 0.883 177.460 176.600 -0.038 0.000 1.050 40 K CA 1.905 58.130 56.287 -0.103 0.000 0.929 40 K CB -0.074 32.261 32.500 -0.276 0.000 0.715 40 K HN 0.563 nan 8.250 nan 0.000 0.457 41 H N -0.669 118.425 119.070 0.041 0.000 2.486 41 H HA 0.185 4.741 4.556 -0.000 0.000 0.284 41 H C -0.512 174.841 175.328 0.041 0.000 1.103 41 H CA -0.809 55.262 56.048 0.039 0.000 1.089 41 H CB 0.655 30.439 29.762 0.036 0.000 1.603 41 H HN -0.080 nan 8.280 nan 0.000 0.557 42 K N 1.586 122.075 120.400 0.148 0.000 2.110 42 K HA 0.368 4.688 4.320 -0.000 0.000 0.263 42 K C -0.488 176.160 176.600 0.080 0.000 0.975 42 K CA -0.706 55.642 56.287 0.102 0.000 0.895 42 K CB 2.873 35.421 32.500 0.081 0.000 1.060 42 K HN -0.088 nan 8.250 nan 0.000 0.448 43 V N 4.534 124.489 119.914 0.067 0.000 2.407 43 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 43 V C -0.072 176.048 176.094 0.044 0.000 1.018 43 V CA -0.751 61.581 62.300 0.054 0.000 0.842 43 V CB 1.199 33.058 31.823 0.059 0.000 0.996 43 V HN 0.570 nan 8.190 nan 0.000 0.426 44 I N 3.779 124.362 120.570 0.021 0.000 2.441 44 I HA 0.716 4.886 4.170 -0.000 0.000 0.295 44 I C 0.462 176.573 176.117 -0.011 0.000 0.994 44 I CA -0.629 60.673 61.300 0.003 0.000 1.144 44 I CB 1.972 39.962 38.000 -0.015 0.000 1.314 44 I HN 0.638 nan 8.210 nan 0.000 0.445 45 A N 3.951 126.762 122.820 -0.016 0.000 2.289 45 A HA 0.483 4.803 4.320 -0.000 0.000 0.298 45 A C -0.017 177.506 177.584 -0.101 0.000 1.208 45 A CA -0.273 51.743 52.037 -0.034 0.000 0.845 45 A CB 0.815 19.818 19.000 0.006 0.000 1.125 45 A HN 0.608 nan 8.150 nan 0.000 0.517 46 S N 2.048 117.677 115.700 -0.118 0.000 2.567 46 S HA 0.346 4.816 4.470 -0.000 0.000 0.262 46 S C -0.612 173.861 174.600 -0.212 0.000 1.237 46 S CA -0.503 57.651 58.200 -0.076 0.000 1.093 46 S CB -0.751 62.441 63.200 -0.015 0.000 1.095 46 S HN 0.712 nan 8.310 nan 0.000 0.489 47 C N 5.858 124.929 119.300 -0.383 0.000 2.168 47 C HA 0.491 4.951 4.460 -0.000 0.000 0.333 47 C C -0.350 174.282 174.990 -0.596 0.000 1.106 47 C CA -0.897 57.587 59.018 -0.890 0.000 1.574 47 C CB -2.016 25.395 27.740 -0.549 0.000 2.055 47 C HN 0.744 nan 8.230 nan 0.000 0.473 48 F N 2.568 122.153 119.950 -0.608 0.000 2.332 48 F HA 0.387 4.914 4.527 -0.000 0.000 0.368 48 F C 0.552 176.302 175.800 -0.084 0.000 1.110 48 F CA -0.977 56.915 58.000 -0.180 0.000 1.087 48 F CB 0.440 39.368 39.000 -0.121 0.000 1.235 48 F HN 0.521 nan 8.300 nan 0.000 0.470 49 F N 0.905 120.899 119.950 0.073 0.000 2.732 49 F HA 0.199 4.726 4.527 -0.000 0.000 0.303 49 F C 0.703 176.483 175.800 -0.033 0.000 1.110 49 F CA 0.017 58.037 58.000 0.034 0.000 1.355 49 F CB -0.042 38.818 39.000 -0.234 0.000 1.081 49 F HN 0.361 nan 8.300 nan 0.000 0.565 50 E N -0.014 120.300 120.200 0.191 0.000 2.372 50 E HA 0.606 4.956 4.350 -0.000 0.000 0.279 50 E C -0.855 175.861 176.600 0.193 0.000 0.946 50 E CA -0.983 55.500 56.400 0.138 0.000 0.769 50 E CB 1.837 31.588 29.700 0.085 0.000 1.230 50 E HN -0.032 nan 8.360 nan 0.000 0.442 51 A N 1.895 124.794 122.820 0.131 0.000 2.586 51 A HA 0.364 4.684 4.320 -0.000 0.000 0.231 51 A C -0.028 177.645 177.584 0.148 0.000 1.055 51 A CA 1.046 53.152 52.037 0.114 0.000 0.756 51 A CB 0.350 19.393 19.000 0.072 0.000 0.988 51 A HN 0.404 nan 8.150 nan 0.000 0.509 52 S N 0.069 115.819 115.700 0.083 0.000 2.580 52 S HA 0.573 5.043 4.470 -0.000 0.000 0.281 52 S C 0.219 174.795 174.600 -0.039 0.000 1.129 52 S CA 0.141 58.376 58.200 0.058 0.000 0.862 52 S CB 1.060 64.326 63.200 0.109 0.000 1.090 52 S HN 0.881 nan 8.310 nan 0.000 0.451 53 T N 3.306 117.859 114.554 -0.002 0.000 3.321 53 T HA 0.223 4.573 4.350 -0.000 0.000 0.251 53 T C 1.685 176.380 174.700 -0.009 0.000 0.999 53 T CA 0.051 62.140 62.100 -0.018 0.000 1.186 53 T CB -0.247 68.630 68.868 0.016 0.000 1.163 53 T HN 0.518 nan 8.240 nan 0.000 0.399 54 R N 1.218 121.743 120.500 0.042 0.000 2.061 54 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 54 R C 2.659 178.999 176.300 0.067 0.000 1.140 54 R CA 2.037 58.169 56.100 0.053 0.000 0.940 54 R CB -0.873 29.477 30.300 0.082 0.000 0.839 54 R HN 0.259 nan 8.270 nan 0.000 0.429 55 T N 0.617 115.259 114.554 0.147 0.000 2.635 55 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 55 T C 1.805 176.664 174.700 0.264 0.000 1.040 55 T CA 1.781 64.045 62.100 0.274 0.000 1.156 55 T CB -0.260 68.891 68.868 0.472 0.000 0.863 55 T HN 0.281 nan 8.240 nan 0.000 0.430 56 R N 0.551 121.030 120.500 -0.036 0.000 2.073 56 R HA 0.017 4.357 4.340 -0.000 0.000 0.234 56 R C 2.489 178.726 176.300 -0.106 0.000 1.134 56 R CA 1.195 57.079 56.100 -0.360 0.000 0.952 56 R CB -0.419 29.194 30.300 -1.145 0.000 0.850 56 R HN 0.365 nan 8.270 nan 0.000 0.433 57 L N 0.717 121.884 121.223 -0.092 0.000 2.093 57 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 57 L C 2.619 179.488 176.870 -0.001 0.000 1.085 57 L CA 1.523 56.339 54.840 -0.040 0.000 0.755 57 L CB -0.456 41.577 42.059 -0.043 0.000 0.904 57 L HN 0.381 nan 8.230 nan 0.000 0.435 58 S N -0.793 114.905 115.700 -0.002 0.000 2.406 58 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 58 S C 1.895 176.472 174.600 -0.038 0.000 1.020 58 S CA 0.488 58.655 58.200 -0.055 0.000 0.965 58 S CB -0.554 62.581 63.200 -0.108 0.000 0.798 58 S HN 0.212 nan 8.310 nan 0.000 0.488 59 F N 2.530 122.470 119.950 -0.017 0.000 2.113 59 F HA 0.130 4.657 4.527 -0.000 0.000 0.297 59 F C 2.601 178.377 175.800 -0.040 0.000 1.103 59 F CA 1.201 59.202 58.000 0.002 0.000 1.248 59 F CB -0.493 38.552 39.000 0.075 0.000 0.999 59 F HN 0.255 nan 8.300 nan 0.000 0.475 60 E N -1.122 119.182 120.200 0.173 0.000 2.150 60 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 60 E C 2.048 178.644 176.600 -0.007 0.000 0.985 60 E CA 1.644 58.059 56.400 0.025 0.000 0.814 60 E CB -0.305 29.409 29.700 0.024 0.000 0.752 60 E HN 0.321 nan 8.360 nan 0.000 0.466 61 T N 0.585 115.179 114.554 0.066 0.000 2.821 61 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 61 T C 2.127 176.845 174.700 0.030 0.000 1.046 61 T CA 1.117 63.270 62.100 0.088 0.000 1.139 61 T CB -0.093 68.789 68.868 0.024 0.000 0.871 61 T HN 0.038 nan 8.240 nan 0.000 0.454 62 S N 1.478 117.172 115.700 -0.010 0.000 2.368 62 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 62 S C 2.098 176.700 174.600 0.004 0.000 1.030 62 S CA 1.143 59.330 58.200 -0.021 0.000 0.999 62 S CB -0.363 62.803 63.200 -0.056 0.000 0.844 62 S HN 0.471 nan 8.310 nan 0.000 0.459 63 M N 0.470 120.057 119.600 -0.021 0.000 2.159 63 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 63 M C 1.992 178.219 176.300 -0.122 0.000 1.063 63 M CA 1.247 56.500 55.300 -0.079 0.000 1.110 63 M CB -0.610 31.898 32.600 -0.154 0.000 1.374 63 M HN 0.301 nan 8.290 nan 0.000 0.411 64 H N 0.096 119.190 119.070 0.040 0.000 2.395 64 H HA 0.065 4.621 4.556 -0.000 0.000 0.299 64 H C 2.233 177.574 175.328 0.021 0.000 1.070 64 H CA 1.044 57.108 56.048 0.026 0.000 1.356 64 H CB -0.215 29.555 29.762 0.015 0.000 1.401 64 H HN 0.238 nan 8.280 nan 0.000 0.524 65 R N 0.790 121.358 120.500 0.114 0.000 2.152 65 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 65 R C 2.058 178.394 176.300 0.060 0.000 1.117 65 R CA 0.485 56.629 56.100 0.073 0.000 0.981 65 R CB -0.459 29.866 30.300 0.042 0.000 0.870 65 R HN 0.348 nan 8.270 nan 0.000 0.451 66 L N -0.732 120.521 121.223 0.051 0.000 2.607 66 L HA 0.220 4.559 4.340 -0.000 0.000 0.228 66 L C 0.963 177.858 176.870 0.042 0.000 1.123 66 L CA 0.421 55.287 54.840 0.044 0.000 0.890 66 L CB 0.118 42.202 42.059 0.042 0.000 1.103 66 L HN 0.322 nan 8.230 nan 0.000 0.468 67 G N 0.514 109.350 108.800 0.059 0.000 2.143 67 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 67 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 67 G C 0.320 175.260 174.900 0.068 0.000 0.981 67 G CA 0.098 45.237 45.100 0.065 0.000 0.665 67 G HN 0.486 nan 8.290 nan 0.000 0.528 68 A N -0.354 122.493 122.820 0.046 0.000 2.271 68 A HA 0.871 5.191 4.320 -0.000 0.000 0.288 68 A C 0.722 178.324 177.584 0.030 0.000 1.094 68 A CA 0.643 52.702 52.037 0.036 0.000 0.828 68 A CB 0.972 19.980 19.000 0.013 0.000 1.091 68 A HN 0.904 nan 8.150 nan 0.000 0.493 69 S N -1.161 114.568 115.700 0.047 0.000 2.654 69 S HA 0.636 5.106 4.470 -0.000 0.000 0.283 69 S C -0.466 174.140 174.600 0.009 0.000 1.180 69 S CA -0.436 57.802 58.200 0.064 0.000 1.021 69 S CB 1.277 64.524 63.200 0.079 0.000 1.018 69 S HN 0.651 nan 8.310 nan 0.000 0.532 70 V N 2.093 122.026 119.914 0.031 0.000 2.789 70 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 70 V C -0.555 175.557 176.094 0.031 0.000 1.073 70 V CA -0.767 61.533 62.300 0.001 0.000 0.921 70 V CB 1.550 33.347 31.823 -0.042 0.000 1.009 70 V HN 0.775 nan 8.190 nan 0.000 0.426 71 V N 0.237 120.160 119.914 0.016 0.000 3.147 71 V HA 1.148 5.268 4.120 -0.000 0.000 0.306 71 V C -0.102 175.992 176.094 0.000 0.000 1.209 71 V CA 0.244 62.560 62.300 0.027 0.000 1.023 71 V CB 1.469 33.319 31.823 0.044 0.000 1.059 71 V HN 1.760 nan 8.190 nan 0.000 0.435 72 G N 1.465 110.274 108.800 0.014 0.000 2.368 72 G HA2 0.580 4.540 3.960 -0.000 0.000 0.269 72 G HA3 0.580 4.540 3.960 -0.000 0.000 0.269 72 G C -1.581 173.326 174.900 0.012 0.000 1.291 72 G CA 0.004 45.045 45.100 -0.097 0.000 0.903 72 G HN 2.250 nan 8.290 nan 0.000 0.483 73 F N -1.311 118.617 119.950 -0.037 0.000 2.628 73 F HA 0.705 5.232 4.527 -0.000 0.000 0.309 73 F C 0.464 176.238 175.800 -0.044 0.000 1.108 73 F CA -0.403 57.554 58.000 -0.071 0.000 0.971 73 F CB 1.757 40.674 39.000 -0.139 0.000 1.279 73 F HN 0.685 nan 8.300 nan 0.000 0.441 74 S N -0.719 115.044 115.700 0.105 0.000 2.582 74 S HA 0.372 4.841 4.470 -0.000 0.000 0.234 74 S C -0.718 173.955 174.600 0.122 0.000 0.961 74 S CA 0.014 58.256 58.200 0.069 0.000 0.953 74 S CB -0.448 62.726 63.200 -0.044 0.000 0.800 74 S HN 0.749 nan 8.310 nan 0.000 0.471 75 D N 0.830 121.333 120.400 0.171 0.000 2.804 75 D HA 0.234 4.874 4.640 -0.000 0.000 0.209 75 D C 0.212 176.531 176.300 0.032 0.000 1.314 75 D CA -0.251 53.807 54.000 0.097 0.000 0.894 75 D CB 1.467 42.295 40.800 0.047 0.000 1.615 75 D HN -0.001 nan 8.370 nan 0.000 0.571 76 S N 1.828 117.513 115.700 -0.025 0.000 2.786 76 S HA 0.235 4.705 4.470 -0.000 0.000 0.223 76 S C 1.388 175.913 174.600 -0.125 0.000 0.956 76 S CA 0.279 58.373 58.200 -0.178 0.000 0.961 76 S CB 0.266 63.487 63.200 0.035 0.000 0.784 76 S HN 0.469 nan 8.310 nan 0.000 0.519 77 A N 2.015 124.786 122.820 -0.083 0.000 2.147 77 A HA 0.213 4.533 4.320 -0.000 0.000 0.211 77 A C 1.902 179.437 177.584 -0.081 0.000 1.160 77 A CA 0.135 52.136 52.037 -0.061 0.000 0.781 77 A CB -0.118 18.865 19.000 -0.028 0.000 0.842 77 A HN 0.547 nan 8.150 nan 0.000 0.475 78 N N 0.312 118.943 118.700 -0.114 0.000 2.356 78 N HA 0.001 4.741 4.740 -0.000 0.000 0.178 78 N C 0.505 175.914 175.510 -0.167 0.000 1.075 78 N CA 0.978 53.964 53.050 -0.107 0.000 0.889 78 N CB 0.097 38.542 38.487 -0.071 0.000 0.999 78 N HN 0.574 nan 8.380 nan 0.000 0.464 79 T N -1.521 112.859 114.554 -0.290 0.000 2.904 79 T HA 0.248 4.598 4.350 -0.000 0.000 0.290 79 T C 1.143 175.725 174.700 -0.197 0.000 1.018 79 T CA -0.491 61.393 62.100 -0.360 0.000 1.075 79 T CB 1.526 69.948 68.868 -0.742 0.000 0.986 79 T HN -0.167 nan 8.240 nan 0.000 0.523 80 S N 0.957 116.572 115.700 -0.143 0.000 2.595 80 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 80 S C 1.494 176.057 174.600 -0.061 0.000 0.974 80 S CA -0.075 58.078 58.200 -0.078 0.000 0.942 80 S CB -0.652 62.518 63.200 -0.049 0.000 0.766 80 S HN 0.666 nan 8.310 nan 0.000 0.536 81 L N 0.512 121.692 121.223 -0.073 0.000 2.307 81 L HA 0.190 4.530 4.340 -0.000 0.000 0.211 81 L C 1.907 178.771 176.870 -0.008 0.000 1.099 81 L CA 0.871 55.703 54.840 -0.013 0.000 0.816 81 L CB -0.283 41.820 42.059 0.073 0.000 0.952 81 L HN 0.388 nan 8.230 nan 0.000 0.455 82 G N -1.397 107.381 108.800 -0.036 0.000 2.742 82 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.204 82 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.204 82 G C 1.276 176.157 174.900 -0.031 0.000 1.126 82 G CA -0.226 44.860 45.100 -0.024 0.000 0.829 82 G HN -0.052 nan 8.290 nan 0.000 0.574 83 K N 0.553 120.926 120.400 -0.046 0.000 2.525 83 K HA 0.136 4.456 4.320 -0.000 0.000 0.192 83 K C 0.841 177.423 176.600 -0.031 0.000 1.029 83 K CA 0.508 56.772 56.287 -0.038 0.000 1.029 83 K CB 0.187 32.660 32.500 -0.046 0.000 0.814 83 K HN 0.324 nan 8.250 nan 0.000 0.503 84 K N -1.356 119.026 120.400 -0.030 0.000 2.603 84 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 84 K C -0.139 176.448 176.600 -0.022 0.000 1.279 84 K CA 0.244 56.516 56.287 -0.025 0.000 1.056 84 K CB 1.498 33.982 32.500 -0.026 0.000 1.062 84 K HN 0.095 nan 8.250 nan 0.000 0.606 85 G N 3.005 111.793 108.800 -0.021 0.000 2.402 85 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.241 85 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.241 85 G C -0.634 174.253 174.900 -0.022 0.000 0.871 85 G CA 0.420 45.509 45.100 -0.018 0.000 1.232 85 G HN 0.364 nan 8.290 nan 0.000 0.369 86 E N 1.069 121.257 120.200 -0.021 0.000 2.266 86 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 86 E C 0.858 177.435 176.600 -0.039 0.000 0.879 86 E CA -0.331 56.051 56.400 -0.030 0.000 0.762 86 E CB 1.296 30.981 29.700 -0.025 0.000 1.199 86 E HN 0.594 nan 8.360 nan 0.000 0.422 87 T N 1.533 116.043 114.554 -0.073 0.000 2.918 87 T HA 0.039 4.389 4.350 -0.000 0.000 0.302 87 T C 1.207 175.822 174.700 -0.141 0.000 1.045 87 T CA -0.686 61.344 62.100 -0.116 0.000 1.114 87 T CB 0.891 69.661 68.868 -0.163 0.000 0.965 87 T HN 0.495 nan 8.240 nan 0.000 0.540 88 L N 2.855 123.975 121.223 -0.172 0.000 2.042 88 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 88 L C 2.734 179.446 176.870 -0.263 0.000 1.076 88 L CA 2.380 57.101 54.840 -0.198 0.000 0.749 88 L CB -1.647 40.243 42.059 -0.281 0.000 0.893 88 L HN 0.959 nan 8.230 nan 0.000 0.432 89 A N -0.803 121.735 122.820 -0.470 0.000 1.917 89 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 89 A C 2.046 179.309 177.584 -0.535 0.000 1.182 89 A CA 2.106 53.590 52.037 -0.922 0.000 0.633 89 A CB -0.880 17.109 19.000 -1.685 0.000 0.819 89 A HN 0.563 nan 8.150 nan 0.000 0.448 90 D N -0.876 119.326 120.400 -0.331 0.000 2.144 90 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 90 D C 2.052 178.296 176.300 -0.094 0.000 0.978 90 D CA 1.732 55.629 54.000 -0.173 0.000 0.833 90 D CB -0.586 40.143 40.800 -0.119 0.000 0.961 90 D HN 0.419 nan 8.370 nan 0.000 0.470 91 T N 1.568 116.085 114.554 -0.062 0.000 2.708 91 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 91 T C 1.998 176.725 174.700 0.046 0.000 1.037 91 T CA 0.555 62.680 62.100 0.041 0.000 1.146 91 T CB 0.029 68.987 68.868 0.151 0.000 0.865 91 T HN 0.080 nan 8.240 nan 0.000 0.435 92 I N 1.574 122.149 120.570 0.007 0.000 2.252 92 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 92 I C 2.626 178.747 176.117 0.007 0.000 1.102 92 I CA 1.086 62.404 61.300 0.031 0.000 1.385 92 I CB -1.520 36.507 38.000 0.044 0.000 1.064 92 I HN 0.177 nan 8.210 nan 0.000 0.414 93 S N 0.793 116.489 115.700 -0.007 0.000 2.387 93 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 93 S C 2.210 176.759 174.600 -0.085 0.000 1.035 93 S CA 1.228 59.428 58.200 0.001 0.000 1.014 93 S CB -0.278 62.929 63.200 0.012 0.000 0.836 93 S HN 0.272 nan 8.310 nan 0.000 0.466 94 V N 1.514 121.353 119.914 -0.126 0.000 2.379 94 V HA -0.001 4.119 4.120 -0.000 0.000 0.243 94 V C 2.002 177.740 176.094 -0.592 0.000 1.035 94 V CA 1.160 63.295 62.300 -0.274 0.000 1.035 94 V CB -0.517 31.213 31.823 -0.155 0.000 0.673 94 V HN 0.430 nan 8.190 nan 0.000 0.457 95 I N 1.450 121.828 120.570 -0.320 0.000 2.454 95 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 95 I C 2.389 178.390 176.117 -0.195 0.000 1.156 95 I CA 1.658 62.815 61.300 -0.238 0.000 1.433 95 I CB -0.345 37.700 38.000 0.076 0.000 1.082 95 I HN 0.461 nan 8.210 nan 0.000 0.432 96 S N -0.679 114.934 115.700 -0.145 0.000 2.603 96 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 96 S C 1.690 176.237 174.600 -0.089 0.000 0.972 96 S CA 0.924 59.085 58.200 -0.066 0.000 0.935 96 S CB -0.772 62.419 63.200 -0.016 0.000 0.769 96 S HN 0.577 nan 8.310 nan 0.000 0.536 97 T N -2.717 111.703 114.554 -0.223 0.000 3.069 97 T HA 0.289 4.639 4.350 -0.000 0.000 0.252 97 T C 0.960 175.670 174.700 0.016 0.000 1.053 97 T CA -0.252 61.765 62.100 -0.138 0.000 0.964 97 T CB -0.317 68.443 68.868 -0.181 0.000 1.005 97 T HN 0.395 nan 8.240 nan 0.000 0.532 98 Y N 1.781 122.104 120.300 0.037 0.000 2.506 98 Y HA 0.467 5.017 4.550 -0.000 0.000 0.287 98 Y C 1.398 177.316 175.900 0.030 0.000 1.147 98 Y CA -1.004 57.116 58.100 0.033 0.000 1.241 98 Y CB -0.503 37.980 38.460 0.038 0.000 1.279 98 Y HN 0.259 nan 8.280 nan 0.000 0.527 99 V N -1.503 118.527 119.914 0.192 0.000 3.234 99 V HA 0.419 4.539 4.120 -0.000 0.000 0.317 99 V C 0.495 176.632 176.094 0.071 0.000 1.081 99 V CA -0.632 61.738 62.300 0.116 0.000 1.037 99 V CB 1.582 33.462 31.823 0.096 0.000 1.148 99 V HN 0.089 nan 8.190 nan 0.000 0.453 100 D N 0.860 121.294 120.400 0.057 0.000 2.346 100 D HA 0.456 5.096 4.640 -0.000 0.000 0.206 100 D C 0.561 176.875 176.300 0.023 0.000 1.001 100 D CA 1.447 55.472 54.000 0.041 0.000 0.871 100 D CB 1.140 41.970 40.800 0.050 0.000 0.943 100 D HN 0.972 nan 8.370 nan 0.000 0.518 101 A N 0.283 123.116 122.820 0.021 0.000 2.605 101 A HA 0.611 4.931 4.320 -0.000 0.000 0.294 101 A C -1.605 175.976 177.584 -0.006 0.000 1.062 101 A CA -0.614 51.427 52.037 0.008 0.000 0.682 101 A CB 1.087 20.091 19.000 0.006 0.000 1.278 101 A HN 0.010 nan 8.150 nan 0.000 0.410 102 I N 1.940 122.501 120.570 -0.015 0.000 2.420 102 I HA 0.357 4.527 4.170 -0.000 0.000 0.282 102 I C -0.689 175.365 176.117 -0.104 0.000 1.019 102 I CA -0.830 60.445 61.300 -0.043 0.000 1.130 102 I CB 1.778 39.773 38.000 -0.008 0.000 1.262 102 I HN 0.350 nan 8.210 nan 0.000 0.454 103 V N 7.374 127.170 119.914 -0.196 0.000 2.465 103 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 103 V C 0.034 175.932 176.094 -0.327 0.000 1.045 103 V CA -0.212 61.879 62.300 -0.349 0.000 0.938 103 V CB 1.520 32.966 31.823 -0.628 0.000 0.986 103 V HN 0.705 nan 8.190 nan 0.000 0.467 104 M N 5.672 125.066 119.600 -0.343 0.000 2.371 104 M HA 0.578 5.058 4.480 -0.000 0.000 0.287 104 M C -1.093 174.934 176.300 -0.456 0.000 1.149 104 M CA -0.697 54.380 55.300 -0.371 0.000 0.929 104 M CB 2.269 34.803 32.600 -0.109 0.000 1.683 104 M HN 0.683 nan 8.290 nan 0.000 0.470 105 R N 3.119 123.235 120.500 -0.641 0.000 2.534 105 R HA 0.518 4.858 4.340 -0.000 0.000 0.301 105 R C -1.875 174.389 176.300 -0.061 0.000 0.961 105 R CA -0.431 55.414 56.100 -0.425 0.000 0.871 105 R CB 1.310 31.238 30.300 -0.620 0.000 1.170 105 R HN 0.826 nan 8.270 nan 0.000 0.446 106 H N 4.863 123.868 119.070 -0.107 0.000 2.851 106 H HA 0.298 4.854 4.556 -0.000 0.000 0.372 106 H C -2.138 173.164 175.328 -0.043 0.000 1.158 106 H CA -2.135 53.872 56.048 -0.068 0.000 1.159 106 H CB 2.870 32.508 29.762 -0.207 0.000 1.757 106 H HN 0.450 nan 8.280 nan 0.000 0.546 107 P HA -0.070 nan 4.420 nan 0.000 0.221 107 P C -0.229 177.157 177.300 0.143 0.000 1.150 107 P CA 0.762 63.905 63.100 0.072 0.000 0.800 107 P CB 1.017 32.711 31.700 -0.010 0.000 0.787 108 Q N 0.891 120.868 119.800 0.295 0.000 2.241 108 Q HA 0.160 4.500 4.340 -0.000 0.000 0.254 108 Q C 0.323 176.330 176.000 0.013 0.000 0.917 108 Q CA -0.473 55.390 55.803 0.101 0.000 0.919 108 Q CB 0.858 29.618 28.738 0.036 0.000 1.237 108 Q HN 0.192 nan 8.270 nan 0.000 0.434 109 E N 0.795 120.998 120.200 0.004 0.000 2.398 109 E HA 0.270 4.620 4.350 -0.000 0.000 0.263 109 E C 0.425 176.982 176.600 -0.072 0.000 1.046 109 E CA 0.425 56.816 56.400 -0.016 0.000 0.908 109 E CB 0.514 30.223 29.700 0.016 0.000 0.963 109 E HN 0.826 nan 8.360 nan 0.000 0.431 110 G N 1.577 110.326 108.800 -0.084 0.000 2.195 110 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.246 110 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.246 110 G C 1.033 175.835 174.900 -0.164 0.000 0.984 110 G CA 0.702 45.736 45.100 -0.109 0.000 0.633 110 G HN 0.786 nan 8.290 nan 0.000 0.525 111 A N 0.575 123.248 122.820 -0.244 0.000 1.908 111 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 111 A C 2.842 180.279 177.584 -0.246 0.000 1.181 111 A CA 2.981 54.788 52.037 -0.384 0.000 0.627 111 A CB -0.894 17.669 19.000 -0.729 0.000 0.818 111 A HN 1.829 nan 8.150 nan 0.000 0.445 112 A N -0.413 122.305 122.820 -0.170 0.000 1.898 112 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 112 A C 2.180 179.681 177.584 -0.139 0.000 1.181 112 A CA 2.057 54.016 52.037 -0.131 0.000 0.620 112 A CB -0.427 18.520 19.000 -0.088 0.000 0.819 112 A HN 0.464 nan 8.150 nan 0.000 0.442 113 R N -0.239 120.186 120.500 -0.125 0.000 2.073 113 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 113 R C 2.004 178.228 176.300 -0.126 0.000 1.134 113 R CA 1.494 57.519 56.100 -0.125 0.000 0.952 113 R CB -0.723 29.519 30.300 -0.098 0.000 0.850 113 R HN 0.418 nan 8.270 nan 0.000 0.433 114 L N 0.193 121.357 121.223 -0.098 0.000 2.046 114 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 114 L C 1.965 178.869 176.870 0.056 0.000 1.077 114 L CA 2.342 57.170 54.840 -0.019 0.000 0.747 114 L CB -1.403 40.628 42.059 -0.047 0.000 0.896 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -0.153 122.647 122.820 -0.034 0.000 1.883 115 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 115 A C 2.300 179.853 177.584 -0.052 0.000 1.186 115 A CA 2.779 54.816 52.037 -0.001 0.000 0.624 115 A CB -1.228 17.732 19.000 -0.067 0.000 0.822 115 A HN 0.650 nan 8.150 nan 0.000 0.444 116 T N -1.411 112.998 114.554 -0.241 0.000 2.778 116 T HA -0.198 4.151 4.350 -0.000 0.000 0.269 116 T C 1.354 175.901 174.700 -0.254 0.000 1.050 116 T CA 1.706 63.529 62.100 -0.461 0.000 1.137 116 T CB -0.594 67.768 68.868 -0.842 0.000 0.860 116 T HN 0.672 nan 8.240 nan 0.000 0.468 117 E N -0.089 119.966 120.200 -0.242 0.000 2.478 117 E HA 0.087 4.437 4.350 -0.000 0.000 0.198 117 E C 0.404 176.589 176.600 -0.693 0.000 1.046 117 E CA 0.510 56.648 56.400 -0.437 0.000 0.870 117 E CB -0.088 29.292 29.700 -0.533 0.000 0.818 117 E HN 0.665 nan 8.360 nan 0.000 0.527 118 F N -0.358 119.543 119.950 -0.082 0.000 2.781 118 F HA 0.104 4.631 4.527 -0.000 0.000 0.322 118 F C 0.539 176.310 175.800 -0.049 0.000 1.108 118 F CA -0.369 57.594 58.000 -0.061 0.000 1.179 118 F CB 1.107 40.068 39.000 -0.065 0.000 1.072 118 F HN -0.180 nan 8.300 nan 0.000 0.545 119 S N 0.069 115.807 115.700 0.063 0.000 2.217 119 S HA 0.488 4.958 4.470 -0.000 0.000 0.168 119 S C 0.499 175.127 174.600 0.047 0.000 1.526 119 S CA -0.595 57.638 58.200 0.054 0.000 1.150 119 S CB 0.185 63.420 63.200 0.058 0.000 1.158 119 S HN 0.255 nan 8.310 nan 0.000 0.473 120 G N 3.053 111.866 108.800 0.022 0.000 2.148 120 G HA2 0.126 4.086 3.960 -0.000 0.000 0.275 120 G HA3 0.126 4.086 3.960 -0.000 0.000 0.275 120 G C 0.763 175.671 174.900 0.013 0.000 0.979 120 G CA 0.341 45.448 45.100 0.011 0.000 1.154 120 G HN 1.581 nan 8.290 nan 0.000 0.377 121 N N -1.399 117.310 118.700 0.014 0.000 2.741 121 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 121 N C -0.384 175.102 175.510 -0.040 0.000 1.112 121 N CA 1.298 54.329 53.050 -0.031 0.000 0.750 121 N CB -1.838 36.625 38.487 -0.040 0.000 1.119 121 N HN 0.532 nan 8.380 nan 0.000 0.561 122 V N 1.156 121.079 119.914 0.016 0.000 2.370 122 V HA 0.536 4.656 4.120 -0.000 0.000 0.283 122 V C -1.788 174.344 176.094 0.062 0.000 1.023 122 V CA -1.587 60.722 62.300 0.015 0.000 0.857 122 V CB 1.639 33.480 31.823 0.031 0.000 0.985 122 V HN 0.179 nan 8.190 nan 0.000 0.443 123 P HA 0.166 nan 4.420 nan 0.000 0.271 123 P C -0.826 176.567 177.300 0.155 0.000 1.216 123 P CA 0.045 63.161 63.100 0.026 0.000 0.776 123 P CB 1.488 33.133 31.700 -0.091 0.000 0.881 124 V N 4.841 124.960 119.914 0.340 0.000 2.417 124 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 124 V C 0.415 176.564 176.094 0.092 0.000 1.024 124 V CA -0.645 61.729 62.300 0.123 0.000 0.861 124 V CB 1.420 33.235 31.823 -0.013 0.000 0.985 124 V HN 0.383 nan 8.190 nan 0.000 0.436 125 L N 4.385 125.617 121.223 0.015 0.000 2.294 125 L HA 0.474 4.814 4.340 -0.000 0.000 0.283 125 L C 0.101 176.962 176.870 -0.016 0.000 1.015 125 L CA -0.566 54.293 54.840 0.032 0.000 0.831 125 L CB 1.415 43.494 42.059 0.033 0.000 1.217 125 L HN 0.598 nan 8.230 nan 0.000 0.420 126 N N 2.796 121.513 118.700 0.028 0.000 2.431 126 N HA 0.149 4.889 4.740 -0.000 0.000 0.265 126 N C 0.358 175.895 175.510 0.045 0.000 1.184 126 N CA 0.073 53.123 53.050 0.000 0.000 0.943 126 N CB 1.607 40.106 38.487 0.021 0.000 1.080 126 N HN 0.689 nan 8.380 nan 0.000 0.477 127 A N 2.653 125.434 122.820 -0.064 0.000 2.460 127 A HA 0.548 4.868 4.320 -0.000 0.000 0.258 127 A C 0.648 178.083 177.584 -0.248 0.000 1.300 127 A CA 0.182 52.210 52.037 -0.015 0.000 0.913 127 A CB -0.873 18.056 19.000 -0.119 0.000 1.031 127 A HN 1.014 nan 8.150 nan 0.000 0.512 128 G N 0.803 109.463 108.800 -0.232 0.000 3.187 128 G HA2 0.296 4.256 3.960 -0.000 0.000 0.682 128 G HA3 0.296 4.256 3.960 -0.000 0.000 0.682 128 G C -1.399 173.427 174.900 -0.124 0.000 1.266 128 G CA -0.275 44.648 45.100 -0.295 0.000 0.902 128 G HN 0.656 nan 8.290 nan 0.000 0.589 129 D N 1.352 121.722 120.400 -0.050 0.000 2.346 129 D HA 0.512 5.152 4.640 -0.000 0.000 0.255 129 D C 0.886 177.203 176.300 0.028 0.000 1.276 129 D CA -0.010 53.987 54.000 -0.006 0.000 0.941 129 D CB 0.712 41.493 40.800 -0.032 0.000 1.199 129 D HN 2.016 nan 8.370 nan 0.000 0.537 130 G N 2.900 111.726 108.800 0.044 0.000 2.334 130 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.279 130 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.279 130 G C 0.762 175.718 174.900 0.094 0.000 0.918 130 G CA 1.429 46.565 45.100 0.060 0.000 1.314 130 G HN 1.977 nan 8.290 nan 0.000 0.463 131 S N -2.004 113.756 115.700 0.099 0.000 3.261 131 S HA -0.362 4.108 4.470 -0.000 0.000 0.287 131 S C 1.273 176.012 174.600 0.231 0.000 1.281 131 S CA 1.973 60.267 58.200 0.157 0.000 1.053 131 S CB -1.742 61.631 63.200 0.288 0.000 1.251 131 S HN 2.034 nan 8.310 nan 0.000 0.659 132 N N 0.899 119.713 118.700 0.190 0.000 2.429 132 N HA 0.212 4.952 4.740 -0.000 0.000 0.220 132 N C 0.374 176.050 175.510 0.278 0.000 1.024 132 N CA 1.024 54.222 53.050 0.248 0.000 1.105 132 N CB 0.030 38.580 38.487 0.105 0.000 1.376 132 N HN 0.562 nan 8.380 nan 0.000 0.565 133 Q N -0.782 119.114 119.800 0.159 0.000 2.359 133 Q HA 0.244 4.584 4.340 -0.000 0.000 0.275 133 Q C -1.125 174.984 176.000 0.181 0.000 1.082 133 Q CA -0.434 55.469 55.803 0.167 0.000 0.849 133 Q CB 1.711 30.520 28.738 0.119 0.000 1.377 133 Q HN 0.564 nan 8.270 nan 0.000 0.452 134 H N 0.811 119.934 119.070 0.088 0.000 2.803 134 H HA 0.241 4.797 4.556 -0.000 0.000 0.219 134 H C -2.285 173.105 175.328 0.104 0.000 1.379 134 H CA -1.964 54.140 56.048 0.094 0.000 1.415 134 H CB 0.538 30.352 29.762 0.086 0.000 1.943 134 H HN 0.230 nan 8.280 nan 0.000 0.569 135 P HA -0.223 nan 4.420 nan 0.000 0.212 135 P C 1.796 179.194 177.300 0.164 0.000 1.174 135 P CA 3.257 66.472 63.100 0.191 0.000 0.934 135 P CB 0.001 31.807 31.700 0.177 0.000 0.791 136 T N -2.762 111.924 114.554 0.221 0.000 2.778 136 T HA -0.272 4.078 4.350 -0.000 0.000 0.269 136 T C 1.974 176.680 174.700 0.009 0.000 1.050 136 T CA 1.708 63.888 62.100 0.134 0.000 1.137 136 T CB -1.064 67.926 68.868 0.203 0.000 0.860 136 T HN 0.060 nan 8.240 nan 0.000 0.468 137 Q N 1.208 120.930 119.800 -0.131 0.000 2.124 137 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 137 Q C 2.318 178.261 176.000 -0.096 0.000 0.977 137 Q CA 2.158 57.773 55.803 -0.313 0.000 0.850 137 Q CB -1.006 27.132 28.738 -0.999 0.000 0.901 137 Q HN 0.577 nan 8.270 nan 0.000 0.429 138 T N 0.733 115.265 114.554 -0.036 0.000 2.777 138 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 138 T C 1.586 176.330 174.700 0.075 0.000 1.040 138 T CA 1.251 63.369 62.100 0.030 0.000 1.141 138 T CB -0.188 68.714 68.868 0.057 0.000 0.868 138 T HN 0.252 nan 8.240 nan 0.000 0.444 139 L N 0.873 122.143 121.223 0.079 0.000 2.131 139 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 139 L C 2.419 179.364 176.870 0.126 0.000 1.092 139 L CA 0.946 55.851 54.840 0.108 0.000 0.759 139 L CB -0.588 41.522 42.059 0.084 0.000 0.903 139 L HN 0.290 nan 8.230 nan 0.000 0.435 140 L N -0.880 120.389 121.223 0.078 0.000 2.095 140 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 140 L C 2.052 179.038 176.870 0.194 0.000 1.080 140 L CA 1.433 56.332 54.840 0.099 0.000 0.759 140 L CB -0.312 41.759 42.059 0.021 0.000 0.914 140 L HN 0.203 nan 8.230 nan 0.000 0.439 141 D N 0.434 120.930 120.400 0.160 0.000 2.144 141 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 141 D C 2.410 178.809 176.300 0.164 0.000 0.978 141 D CA 1.411 55.527 54.000 0.193 0.000 0.833 141 D CB -0.055 40.835 40.800 0.151 0.000 0.961 141 D HN 0.425 nan 8.370 nan 0.000 0.470 142 L N -0.111 121.195 121.223 0.137 0.000 2.056 142 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 142 L C 2.454 179.395 176.870 0.119 0.000 1.078 142 L CA 0.737 55.630 54.840 0.088 0.000 0.749 142 L CB -0.437 41.680 42.059 0.096 0.000 0.901 142 L HN -0.042 nan 8.230 nan 0.000 0.433 143 F N 0.847 120.832 119.950 0.057 0.000 2.126 143 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 143 F C 2.432 178.284 175.800 0.087 0.000 1.096 143 F CA 2.061 60.103 58.000 0.071 0.000 1.255 143 F CB -0.247 38.817 39.000 0.107 0.000 0.997 143 F HN -0.046 nan 8.300 nan 0.000 0.479 144 T N 1.344 116.096 114.554 0.330 0.000 2.701 144 T HA -0.153 4.197 4.350 -0.000 0.000 0.263 144 T C 2.116 176.860 174.700 0.073 0.000 1.040 144 T CA 1.855 64.119 62.100 0.274 0.000 1.147 144 T CB -0.472 68.617 68.868 0.368 0.000 0.865 144 T HN 0.246 nan 8.240 nan 0.000 0.426 145 I N 1.131 121.730 120.570 0.048 0.000 2.151 145 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 145 I C 2.898 178.945 176.117 -0.118 0.000 1.080 145 I CA 1.613 62.891 61.300 -0.037 0.000 1.339 145 I CB -0.442 37.536 38.000 -0.037 0.000 1.039 145 I HN 0.340 nan 8.210 nan 0.000 0.409 146 Q N 0.974 120.685 119.800 -0.147 0.000 2.084 146 Q HA -0.297 4.043 4.340 -0.000 0.000 0.202 146 Q C 2.155 178.023 176.000 -0.220 0.000 0.978 146 Q CA 2.053 57.737 55.803 -0.199 0.000 0.844 146 Q CB -0.127 28.476 28.738 -0.224 0.000 0.898 146 Q HN 0.493 nan 8.270 nan 0.000 0.426 147 E N -0.654 119.388 120.200 -0.264 0.000 2.058 147 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 147 E C 1.817 178.306 176.600 -0.185 0.000 0.997 147 E CA 1.991 58.248 56.400 -0.240 0.000 0.801 147 E CB -0.024 29.562 29.700 -0.189 0.000 0.746 147 E HN 0.616 nan 8.360 nan 0.000 0.450 148 T N -2.087 112.333 114.554 -0.223 0.000 3.009 148 T HA 0.017 4.367 4.350 -0.000 0.000 0.258 148 T C 1.664 176.223 174.700 -0.235 0.000 1.063 148 T CA 0.245 62.153 62.100 -0.320 0.000 1.139 148 T CB 0.209 68.739 68.868 -0.564 0.000 0.890 148 T HN 0.024 nan 8.240 nan 0.000 0.471 149 Q N 0.639 120.328 119.800 -0.184 0.000 2.396 149 Q HA 0.319 4.659 4.340 -0.000 0.000 0.209 149 Q C 1.979 177.904 176.000 -0.124 0.000 0.906 149 Q CA 0.816 56.534 55.803 -0.142 0.000 0.927 149 Q CB 0.176 28.840 28.738 -0.123 0.000 1.069 149 Q HN 0.747 nan 8.270 nan 0.000 0.523 150 G N 2.325 111.043 108.800 -0.136 0.000 2.205 150 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 150 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 150 G C 0.285 175.117 174.900 -0.114 0.000 0.980 150 G CA 0.741 45.770 45.100 -0.118 0.000 0.632 150 G HN 0.452 nan 8.290 nan 0.000 0.533 151 R N -1.934 118.488 120.500 -0.130 0.000 2.733 151 R HA 0.741 5.081 4.340 -0.000 0.000 0.272 151 R C -0.105 176.073 176.300 -0.203 0.000 1.029 151 R CA -0.973 55.042 56.100 -0.141 0.000 0.888 151 R CB 0.264 30.505 30.300 -0.100 0.000 1.251 151 R HN 0.168 nan 8.270 nan 0.000 0.464 152 L N 0.082 121.129 121.223 -0.293 0.000 2.858 152 L HA 0.279 4.619 4.340 -0.000 0.000 0.251 152 L C -0.447 176.203 176.870 -0.365 0.000 1.149 152 L CA -0.201 54.351 54.840 -0.480 0.000 0.955 152 L CB 0.334 41.764 42.059 -1.049 0.000 1.289 152 L HN 0.687 nan 8.230 nan 0.000 0.542 153 D N -1.857 118.440 120.400 -0.172 0.000 2.374 153 D HA 0.162 4.802 4.640 -0.000 0.000 0.239 153 D C -0.437 175.823 176.300 -0.066 0.000 0.991 153 D CA -0.627 53.343 54.000 -0.049 0.000 0.960 153 D CB 1.164 41.995 40.800 0.052 0.000 1.284 153 D HN -0.153 nan 8.370 nan 0.000 0.512 154 N N -0.261 118.399 118.700 -0.067 0.000 2.727 154 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 154 N C -0.877 174.583 175.510 -0.082 0.000 1.040 154 N CA 0.533 53.537 53.050 -0.077 0.000 0.712 154 N CB -1.229 37.239 38.487 -0.033 0.000 0.912 154 N HN 0.512 nan 8.380 nan 0.000 0.545 155 L N 0.052 121.184 121.223 -0.152 0.000 2.341 155 L HA 0.426 4.766 4.340 -0.000 0.000 0.267 155 L C 0.099 176.838 176.870 -0.218 0.000 1.009 155 L CA -0.829 53.946 54.840 -0.109 0.000 0.819 155 L CB 1.520 43.505 42.059 -0.122 0.000 1.323 155 L HN 0.077 nan 8.230 nan 0.000 0.425 156 H N 0.835 119.849 119.070 -0.094 0.000 2.641 156 H HA 0.453 5.009 4.556 -0.000 0.000 0.295 156 H C -0.836 174.491 175.328 -0.002 0.000 1.070 156 H CA -0.278 55.759 56.048 -0.018 0.000 1.257 156 H CB 1.295 31.136 29.762 0.131 0.000 1.393 156 H HN 0.097 nan 8.280 nan 0.000 0.464 157 V N 2.762 122.644 119.914 -0.054 0.000 2.417 157 V HA 0.683 4.803 4.120 -0.000 0.000 0.291 157 V C 0.153 176.377 176.094 0.216 0.000 1.024 157 V CA -0.782 61.541 62.300 0.039 0.000 0.861 157 V CB 1.443 33.228 31.823 -0.064 0.000 0.985 157 V HN 0.894 nan 8.190 nan 0.000 0.436 158 A N 6.240 129.215 122.820 0.259 0.000 2.340 158 A HA 0.974 5.294 4.320 -0.000 0.000 0.331 158 A C -0.604 177.160 177.584 0.300 0.000 1.140 158 A CA -0.679 51.528 52.037 0.284 0.000 0.801 158 A CB 1.290 20.385 19.000 0.159 0.000 1.234 158 A HN 0.807 nan 8.150 nan 0.000 0.469 159 M N 2.522 122.325 119.600 0.338 0.000 2.165 159 M HA 0.409 4.889 4.480 -0.000 0.000 0.283 159 M C -1.272 175.182 176.300 0.256 0.000 0.978 159 M CA -0.416 55.104 55.300 0.367 0.000 0.948 159 M CB 2.044 34.904 32.600 0.433 0.000 1.599 159 M HN 0.386 nan 8.290 nan 0.000 0.450 160 V N 1.713 121.732 119.914 0.174 0.000 2.769 160 V HA 1.005 5.125 4.120 -0.000 0.000 0.312 160 V C 0.593 176.757 176.094 0.117 0.000 1.058 160 V CA 0.052 62.375 62.300 0.038 0.000 0.952 160 V CB 1.499 33.286 31.823 -0.061 0.000 1.019 160 V HN 1.111 nan 8.190 nan 0.000 0.445 161 G N 2.312 111.202 108.800 0.149 0.000 2.466 161 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 161 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 161 G C -0.444 174.579 174.900 0.206 0.000 1.237 161 G CA 0.047 45.304 45.100 0.261 0.000 0.954 161 G HN 0.874 nan 8.290 nan 0.000 0.580 162 D N 1.554 122.060 120.400 0.176 0.000 2.367 162 D HA 0.301 4.941 4.640 -0.000 0.000 0.255 162 D C 1.732 178.085 176.300 0.089 0.000 1.300 162 D CA 0.039 54.125 54.000 0.143 0.000 0.959 162 D CB 0.031 40.934 40.800 0.171 0.000 1.064 162 D HN 0.425 nan 8.370 nan 0.000 0.509 163 L N 3.400 124.647 121.223 0.039 0.000 2.416 163 L HA 0.046 4.386 4.340 -0.000 0.000 0.216 163 L C 2.417 179.283 176.870 -0.007 0.000 1.098 163 L CA -0.006 54.825 54.840 -0.016 0.000 0.840 163 L CB -0.125 41.871 42.059 -0.105 0.000 0.981 163 L HN 0.317 nan 8.230 nan 0.000 0.462 164 K N 0.830 121.183 120.400 -0.080 0.000 1.985 164 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 164 K C 1.759 178.302 176.600 -0.094 0.000 1.047 164 K CA 1.858 58.027 56.287 -0.197 0.000 0.932 164 K CB -0.132 32.073 32.500 -0.491 0.000 0.716 164 K HN 0.146 nan 8.250 nan 0.000 0.439 165 Y N 0.072 120.432 120.300 0.100 0.000 2.466 165 Y HA 0.231 4.781 4.550 -0.000 0.000 0.272 165 Y C 1.017 176.874 175.900 -0.071 0.000 1.169 165 Y CA 0.101 58.239 58.100 0.064 0.000 1.285 165 Y CB 0.189 38.682 38.460 0.054 0.000 1.078 165 Y HN 0.088 nan 8.280 nan 0.000 0.523 166 G N 1.768 110.531 108.800 -0.063 0.000 2.716 166 G HA2 0.079 4.039 3.960 -0.000 0.000 0.296 166 G HA3 0.079 4.039 3.960 -0.000 0.000 0.296 166 G C 1.101 175.693 174.900 -0.513 0.000 0.811 166 G CA -0.585 44.415 45.100 -0.167 0.000 1.758 166 G HN 0.530 nan 8.290 nan 0.000 0.512 167 R N 0.867 121.175 120.500 -0.319 0.000 2.355 167 R HA -0.134 4.206 4.340 -0.000 0.000 0.219 167 R C 1.738 178.011 176.300 -0.045 0.000 1.107 167 R CA 1.659 57.617 56.100 -0.237 0.000 1.021 167 R CB -0.738 29.579 30.300 0.030 0.000 0.852 167 R HN 0.452 nan 8.270 nan 0.000 0.475 168 T N -0.613 113.939 114.554 -0.003 0.000 2.851 168 T HA -0.039 4.311 4.350 -0.000 0.000 0.262 168 T C 2.148 176.861 174.700 0.022 0.000 1.043 168 T CA 0.914 63.061 62.100 0.078 0.000 1.140 168 T CB -0.478 68.488 68.868 0.164 0.000 0.872 168 T HN 0.205 nan 8.240 nan 0.000 0.446 169 V N 0.024 119.932 119.914 -0.011 0.000 2.548 169 V HA -0.108 4.012 4.120 -0.000 0.000 0.249 169 V C 2.357 178.460 176.094 0.014 0.000 1.055 169 V CA 1.473 63.757 62.300 -0.027 0.000 1.065 169 V CB -1.581 30.254 31.823 0.019 0.000 0.681 169 V HN 0.586 nan 8.190 nan 0.000 0.462 170 H N 1.188 120.234 119.070 -0.040 0.000 2.290 170 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 170 H C 2.704 178.022 175.328 -0.016 0.000 1.087 170 H CA 1.629 57.650 56.048 -0.046 0.000 1.291 170 H CB -0.142 29.654 29.762 0.056 0.000 1.369 170 H HN 0.468 nan 8.280 nan 0.000 0.492 171 S N 0.652 116.446 115.700 0.156 0.000 2.368 171 S HA -0.119 4.350 4.470 -0.000 0.000 0.224 171 S C 2.110 176.741 174.600 0.052 0.000 1.029 171 S CA 0.835 59.099 58.200 0.105 0.000 0.988 171 S CB -0.219 63.051 63.200 0.116 0.000 0.838 171 S HN 0.154 nan 8.310 nan 0.000 0.462 172 L N 1.733 122.955 121.223 -0.001 0.000 2.056 172 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 172 L C 2.225 179.091 176.870 -0.006 0.000 1.078 172 L CA 1.795 56.613 54.840 -0.036 0.000 0.749 172 L CB -1.295 40.645 42.059 -0.200 0.000 0.901 172 L HN 0.194 nan 8.230 nan 0.000 0.433 173 T N -0.806 113.704 114.554 -0.073 0.000 2.777 173 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 173 T C 1.791 176.414 174.700 -0.128 0.000 1.040 173 T CA 1.566 63.541 62.100 -0.207 0.000 1.141 173 T CB -0.147 68.502 68.868 -0.365 0.000 0.868 173 T HN 0.465 nan 8.240 nan 0.000 0.444 174 Q N 0.384 120.151 119.800 -0.054 0.000 2.224 174 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 174 Q C 2.584 178.618 176.000 0.056 0.000 0.970 174 Q CA 1.199 56.998 55.803 -0.006 0.000 0.865 174 Q CB -0.184 28.570 28.738 0.026 0.000 0.922 174 Q HN 0.547 nan 8.270 nan 0.000 0.445 175 A N 0.484 123.363 122.820 0.099 0.000 1.935 175 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 175 A C 1.961 179.735 177.584 0.317 0.000 1.178 175 A CA 0.500 52.641 52.037 0.174 0.000 0.640 175 A CB -0.328 18.778 19.000 0.178 0.000 0.825 175 A HN 0.243 nan 8.150 nan 0.000 0.447 176 L N -0.576 120.832 121.223 0.307 0.000 2.217 176 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 176 L C 2.869 180.015 176.870 0.461 0.000 1.107 176 L CA 0.785 55.877 54.840 0.420 0.000 0.783 176 L CB -0.295 42.010 42.059 0.411 0.000 0.919 176 L HN 0.432 nan 8.230 nan 0.000 0.442 177 A N -0.199 122.820 122.820 0.331 0.000 2.121 177 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 177 A C 2.075 179.749 177.584 0.150 0.000 1.154 177 A CA 1.066 53.253 52.037 0.250 0.000 0.679 177 A CB -0.256 18.810 19.000 0.111 0.000 0.795 177 A HN 0.320 nan 8.150 nan 0.000 0.458 178 K N -1.300 119.157 120.400 0.095 0.000 2.525 178 K HA 0.145 4.465 4.320 -0.000 0.000 0.192 178 K C -0.789 175.624 176.600 -0.312 0.000 1.029 178 K CA 0.131 56.338 56.287 -0.133 0.000 1.029 178 K CB -0.028 32.314 32.500 -0.262 0.000 0.814 178 K HN 0.488 nan 8.250 nan 0.000 0.503 179 F N 0.707 120.687 119.950 0.050 0.000 2.541 179 F HA 0.214 4.741 4.527 -0.000 0.000 0.331 179 F C 0.562 176.374 175.800 0.020 0.000 1.057 179 F CA -1.296 56.721 58.000 0.029 0.000 0.975 179 F CB 0.936 39.950 39.000 0.023 0.000 1.246 179 F HN -0.170 nan 8.300 nan 0.000 0.484 180 D N 0.575 121.091 120.400 0.194 0.000 2.345 180 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 180 D C 0.689 177.019 176.300 0.050 0.000 1.108 180 D CA 0.667 54.723 54.000 0.094 0.000 0.894 180 D CB 1.271 42.109 40.800 0.064 0.000 1.203 180 D HN 0.844 nan 8.370 nan 0.000 0.430 181 G N 2.452 111.260 108.800 0.013 0.000 2.366 181 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.299 181 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.299 181 G C -0.047 174.775 174.900 -0.130 0.000 1.020 181 G CA -0.202 44.869 45.100 -0.047 0.000 1.026 181 G HN 0.493 nan 8.290 nan 0.000 0.512 182 N N -0.209 118.399 118.700 -0.153 0.000 2.430 182 N HA 0.511 5.251 4.740 -0.000 0.000 0.292 182 N C 0.173 175.343 175.510 -0.566 0.000 1.051 182 N CA -0.495 52.333 53.050 -0.371 0.000 0.917 182 N CB 1.602 39.873 38.487 -0.360 0.000 1.164 182 N HN 0.526 nan 8.380 nan 0.000 0.484 183 R N 1.683 121.720 120.500 -0.771 0.000 2.514 183 R HA 0.456 4.796 4.340 -0.000 0.000 0.301 183 R C -1.223 174.479 176.300 -0.996 0.000 0.962 183 R CA -0.443 55.205 56.100 -0.753 0.000 0.882 183 R CB 0.718 30.586 30.300 -0.720 0.000 1.143 183 R HN 0.322 nan 8.270 nan 0.000 0.452 184 F N 3.540 123.185 119.950 -0.509 0.000 2.458 184 F HA 0.394 4.921 4.527 -0.000 0.000 0.336 184 F C -0.833 174.444 175.800 -0.872 0.000 1.114 184 F CA -0.610 57.007 58.000 -0.638 0.000 0.987 184 F CB 1.378 39.953 39.000 -0.707 0.000 1.130 184 F HN 0.392 nan 8.300 nan 0.000 0.458 185 Y N 3.110 123.289 120.300 -0.202 0.000 2.356 185 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 185 Y C -0.942 174.945 175.900 -0.023 0.000 0.958 185 Y CA -1.104 56.982 58.100 -0.024 0.000 1.196 185 Y CB 0.702 39.204 38.460 0.071 0.000 1.137 185 Y HN 0.321 nan 8.280 nan 0.000 0.485 186 F N 4.472 124.641 119.950 0.365 0.000 2.385 186 F HA 0.468 4.994 4.527 -0.000 0.000 0.360 186 F C -0.005 175.882 175.800 0.144 0.000 1.122 186 F CA -1.523 56.598 58.000 0.200 0.000 1.090 186 F CB 0.624 39.693 39.000 0.114 0.000 1.150 186 F HN 0.295 nan 8.300 nan 0.000 0.472 187 I N 4.024 124.725 120.570 0.218 0.000 2.428 187 I HA 0.679 4.849 4.170 -0.000 0.000 0.279 187 I C -0.216 175.789 176.117 -0.188 0.000 1.040 187 I CA -0.345 60.907 61.300 -0.079 0.000 1.171 187 I CB 0.613 38.417 38.000 -0.327 0.000 1.312 187 I HN 0.673 nan 8.210 nan 0.000 0.470 188 A N 7.960 130.812 122.820 0.053 0.000 2.612 188 A HA 0.844 5.164 4.320 -0.000 0.000 0.293 188 A C -2.892 174.902 177.584 0.350 0.000 1.075 188 A CA -1.185 51.003 52.037 0.252 0.000 0.680 188 A CB 1.676 20.764 19.000 0.146 0.000 1.279 188 A HN 0.370 nan 8.150 nan 0.000 0.411 189 P HA 0.177 nan 4.420 nan 0.000 0.271 189 P C -0.418 176.961 177.300 0.133 0.000 1.216 189 P CA 0.086 63.316 63.100 0.218 0.000 0.776 189 P CB 0.752 32.540 31.700 0.146 0.000 0.881 190 D N 2.646 123.108 120.400 0.103 0.000 2.149 190 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 190 D C 1.953 178.274 176.300 0.035 0.000 1.001 190 D CA 2.250 56.288 54.000 0.065 0.000 0.849 190 D CB -0.932 39.902 40.800 0.056 0.000 0.939 190 D HN 0.505 nan 8.370 nan 0.000 0.449 191 A N -0.313 122.530 122.820 0.039 0.000 2.125 191 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 191 A C 1.604 179.188 177.584 -0.000 0.000 1.156 191 A CA 0.734 52.784 52.037 0.022 0.000 0.671 191 A CB -0.248 18.774 19.000 0.038 0.000 0.794 191 A HN 0.296 nan 8.150 nan 0.000 0.459 192 L N -0.921 120.307 121.223 0.009 0.000 3.347 192 L HA 0.392 4.732 4.340 -0.000 0.000 0.306 192 L C 0.653 177.491 176.870 -0.054 0.000 1.301 192 L CA -0.455 54.363 54.840 -0.036 0.000 0.985 192 L CB 0.209 42.299 42.059 0.052 0.000 1.400 192 L HN 0.251 nan 8.230 nan 0.000 0.601 193 A N 0.506 123.287 122.820 -0.065 0.000 2.386 193 A HA 0.365 4.685 4.320 -0.000 0.000 0.246 193 A C 0.241 177.700 177.584 -0.208 0.000 1.089 193 A CA -0.316 51.663 52.037 -0.096 0.000 0.790 193 A CB 0.262 19.220 19.000 -0.070 0.000 1.042 193 A HN 0.320 nan 8.150 nan 0.000 0.497 194 M N 1.121 120.522 119.600 -0.332 0.000 2.251 194 M HA 0.233 4.713 4.480 -0.000 0.000 0.343 194 M C -2.220 173.780 176.300 -0.499 0.000 1.245 194 M CA -1.287 53.698 55.300 -0.525 0.000 1.061 194 M CB -0.335 31.665 32.600 -1.000 0.000 1.723 194 M HN 0.316 nan 8.290 nan 0.000 0.449 195 P HA 0.009 nan 4.420 nan 0.000 0.266 195 P C -0.340 176.605 177.300 -0.591 0.000 1.195 195 P CA -0.024 62.733 63.100 -0.572 0.000 0.768 195 P CB 0.540 31.720 31.700 -0.867 0.000 0.838 196 Q N 2.910 122.503 119.800 -0.345 0.000 2.170 196 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 196 Q C 1.674 177.523 176.000 -0.252 0.000 0.976 196 Q CA 1.890 57.542 55.803 -0.251 0.000 0.858 196 Q CB -1.040 27.635 28.738 -0.105 0.000 0.907 196 Q HN 0.651 nan 8.270 nan 0.000 0.433 197 Y N -2.076 118.104 120.300 -0.199 0.000 2.421 197 Y HA -0.028 4.522 4.550 -0.000 0.000 0.292 197 Y C 1.498 177.272 175.900 -0.210 0.000 1.136 197 Y CA 0.574 58.568 58.100 -0.176 0.000 1.255 197 Y CB -0.264 38.098 38.460 -0.163 0.000 0.991 197 Y HN 0.048 nan 8.280 nan 0.000 0.552 198 I N 0.560 120.600 120.570 -0.884 0.000 2.400 198 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 198 I C 2.316 178.125 176.117 -0.513 0.000 1.109 198 I CA 0.893 61.782 61.300 -0.685 0.000 1.425 198 I CB -0.844 36.648 38.000 -0.847 0.000 1.094 198 I HN 0.383 nan 8.210 nan 0.000 0.425 199 L N 0.447 121.322 121.223 -0.579 0.000 1.994 199 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 199 L C 2.228 178.957 176.870 -0.235 0.000 1.071 199 L CA 1.400 55.879 54.840 -0.602 0.000 0.745 199 L CB -0.747 40.929 42.059 -0.639 0.000 0.892 199 L HN 0.191 nan 8.230 nan 0.000 0.431 200 D N -0.263 120.059 120.400 -0.129 0.000 2.182 200 D HA -0.226 4.414 4.640 -0.000 0.000 0.201 200 D C 2.126 178.422 176.300 -0.006 0.000 0.986 200 D CA 1.168 55.161 54.000 -0.013 0.000 0.847 200 D CB -0.134 40.662 40.800 -0.007 0.000 0.942 200 D HN 0.238 nan 8.370 nan 0.000 0.467 201 M N 0.393 119.958 119.600 -0.058 0.000 2.132 201 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 201 M C 2.008 178.299 176.300 -0.015 0.000 1.065 201 M CA 0.984 56.264 55.300 -0.034 0.000 1.122 201 M CB -0.414 32.151 32.600 -0.057 0.000 1.365 201 M HN 0.004 nan 8.290 nan 0.000 0.411 202 L N 0.112 121.305 121.223 -0.051 0.000 2.046 202 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 202 L C 2.153 179.126 176.870 0.173 0.000 1.077 202 L CA 1.247 56.112 54.840 0.043 0.000 0.747 202 L CB -0.855 41.173 42.059 -0.051 0.000 0.896 202 L HN 0.270 nan 8.230 nan 0.000 0.432 203 D N -0.147 120.377 120.400 0.205 0.000 2.084 203 D HA -0.240 4.400 4.640 -0.000 0.000 0.196 203 D C 1.946 178.312 176.300 0.109 0.000 0.985 203 D CA 1.197 55.319 54.000 0.202 0.000 0.826 203 D CB -0.123 40.801 40.800 0.206 0.000 0.978 203 D HN 0.357 nan 8.370 nan 0.000 0.456 204 E N 0.782 121.027 120.200 0.076 0.000 2.273 204 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 204 E C 1.079 177.706 176.600 0.046 0.000 1.002 204 E CA 0.970 57.399 56.400 0.049 0.000 0.828 204 E CB 0.155 29.875 29.700 0.033 0.000 0.747 204 E HN 0.178 nan 8.360 nan 0.000 0.491 205 K N -1.095 119.341 120.400 0.060 0.000 2.358 205 K HA 0.124 4.444 4.320 -0.000 0.000 0.197 205 K C 0.687 177.326 176.600 0.065 0.000 1.025 205 K CA 0.438 56.758 56.287 0.056 0.000 1.104 205 K CB 0.969 33.505 32.500 0.060 0.000 0.855 205 K HN 0.209 nan 8.250 nan 0.000 0.531 206 G N 2.562 111.408 108.800 0.077 0.000 2.273 206 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 206 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 206 G C 0.004 174.953 174.900 0.082 0.000 1.047 206 G CA -0.105 45.036 45.100 0.068 0.000 0.869 206 G HN 0.177 nan 8.290 nan 0.000 0.502 207 I N 0.816 121.471 120.570 0.142 0.000 2.342 207 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 207 I C 1.110 177.357 176.117 0.216 0.000 1.010 207 I CA -0.681 60.724 61.300 0.176 0.000 1.308 207 I CB 0.950 39.107 38.000 0.262 0.000 1.400 207 I HN 0.370 nan 8.210 nan 0.000 0.488 208 A N 9.034 131.905 122.820 0.085 0.000 2.477 208 A HA 0.422 4.742 4.320 -0.000 0.000 0.246 208 A C -0.417 177.228 177.584 0.103 0.000 1.078 208 A CA -0.144 51.892 52.037 -0.003 0.000 0.770 208 A CB 0.279 19.211 19.000 -0.113 0.000 1.011 208 A HN 0.854 nan 8.150 nan 0.000 0.494 209 W N 0.911 122.145 121.300 -0.110 0.000 3.363 209 W HA 0.603 5.263 4.660 -0.000 0.000 0.306 209 W C -0.935 175.492 176.519 -0.153 0.000 1.253 209 W CA -0.211 57.023 57.345 -0.185 0.000 1.195 209 W CB 0.599 30.029 29.460 -0.050 0.000 1.366 209 W HN 1.163 nan 8.180 nan 0.000 0.551 210 S N 1.527 117.287 115.700 0.100 0.000 2.671 210 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 210 S C -1.184 173.506 174.600 0.150 0.000 1.165 210 S CA -1.069 57.130 58.200 -0.001 0.000 0.822 210 S CB 2.406 65.531 63.200 -0.126 0.000 1.150 210 S HN 0.554 nan 8.310 nan 0.000 0.479 211 L N 0.876 122.057 121.223 -0.071 0.000 2.304 211 L HA 0.738 5.078 4.340 -0.000 0.000 0.268 211 L C -0.445 176.130 176.870 -0.491 0.000 1.010 211 L CA -0.877 53.961 54.840 -0.003 0.000 0.813 211 L CB 1.443 43.584 42.059 0.136 0.000 1.315 211 L HN 0.720 nan 8.230 nan 0.000 0.445 212 H N -0.735 118.436 119.070 0.168 0.000 3.042 212 H HA 0.195 4.751 4.556 -0.000 0.000 0.346 212 H C -0.534 174.859 175.328 0.110 0.000 1.294 212 H CA -0.597 55.520 56.048 0.115 0.000 1.141 212 H CB 2.169 31.982 29.762 0.085 0.000 1.872 212 H HN 0.460 nan 8.280 nan 0.000 0.541 213 S N 0.350 116.204 115.700 0.256 0.000 2.517 213 S HA 0.078 4.548 4.470 -0.000 0.000 0.214 213 S C 0.765 175.571 174.600 0.343 0.000 0.991 213 S CA 0.394 58.760 58.200 0.277 0.000 0.906 213 S CB 0.334 63.663 63.200 0.214 0.000 0.789 213 S HN 0.652 nan 8.310 nan 0.000 0.513 214 S N -0.442 115.381 115.700 0.205 0.000 2.671 214 S HA 0.588 5.058 4.470 -0.000 0.000 0.277 214 S C 0.359 174.963 174.600 0.007 0.000 1.165 214 S CA -0.815 57.487 58.200 0.170 0.000 0.822 214 S CB 0.422 63.708 63.200 0.143 0.000 1.150 214 S HN 0.064 nan 8.310 nan 0.000 0.479 215 I N 0.634 121.203 120.570 -0.001 0.000 3.035 215 I HA 0.094 4.264 4.170 -0.000 0.000 0.271 215 I C 2.598 178.650 176.117 -0.108 0.000 1.190 215 I CA 0.635 61.886 61.300 -0.081 0.000 1.472 215 I CB -0.275 37.695 38.000 -0.049 0.000 1.116 215 I HN 0.921 nan 8.210 nan 0.000 0.443 216 E N 2.032 122.196 120.200 -0.059 0.000 2.130 216 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 216 E C 1.807 178.341 176.600 -0.110 0.000 0.998 216 E CA 1.558 57.913 56.400 -0.074 0.000 0.806 216 E CB 0.092 29.784 29.700 -0.014 0.000 0.738 216 E HN 0.506 nan 8.360 nan 0.000 0.459 217 E N -0.048 120.083 120.200 -0.114 0.000 2.033 217 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 217 E C 2.297 178.714 176.600 -0.305 0.000 1.011 217 E CA 2.095 58.394 56.400 -0.168 0.000 0.815 217 E CB -0.137 29.469 29.700 -0.157 0.000 0.755 217 E HN 0.406 nan 8.360 nan 0.000 0.451 218 V N -1.382 118.267 119.914 -0.443 0.000 3.235 218 V HA -0.045 4.075 4.120 -0.000 0.000 0.259 218 V C 2.127 177.956 176.094 -0.442 0.000 1.133 218 V CA 0.901 62.831 62.300 -0.617 0.000 1.128 218 V CB -0.096 31.189 31.823 -0.897 0.000 0.757 218 V HN 0.143 nan 8.190 nan 0.000 0.469 219 M N 2.847 122.265 119.600 -0.305 0.000 2.164 219 M HA -0.241 4.239 4.480 -0.000 0.000 0.251 219 M C 1.884 178.037 176.300 -0.245 0.000 1.087 219 M CA 2.551 57.701 55.300 -0.250 0.000 1.071 219 M CB -0.942 31.526 32.600 -0.220 0.000 1.347 219 M HN 0.517 nan 8.290 nan 0.000 0.399 220 A N -1.798 120.884 122.820 -0.231 0.000 2.218 220 A HA 0.020 4.340 4.320 -0.000 0.000 0.209 220 A C 1.844 179.294 177.584 -0.222 0.000 1.168 220 A CA 1.099 53.021 52.037 -0.193 0.000 0.804 220 A CB -0.475 18.442 19.000 -0.138 0.000 0.834 220 A HN 0.701 nan 8.150 nan 0.000 0.482 221 E N -0.082 119.940 120.200 -0.296 0.000 2.206 221 E HA 0.084 4.434 4.350 -0.000 0.000 0.195 221 E C 0.644 177.057 176.600 -0.312 0.000 0.935 221 E CA 0.376 56.567 56.400 -0.348 0.000 0.875 221 E CB -0.070 29.405 29.700 -0.374 0.000 0.841 221 E HN 0.469 nan 8.360 nan 0.000 0.477 222 V N 1.233 120.997 119.914 -0.250 0.000 2.814 222 V HA -0.072 4.048 4.120 -0.000 0.000 0.307 222 V C 0.367 176.427 176.094 -0.056 0.000 1.089 222 V CA 0.480 62.739 62.300 -0.069 0.000 1.212 222 V CB 0.775 32.541 31.823 -0.095 0.000 0.912 222 V HN 0.080 nan 8.190 nan 0.000 0.497 223 D N 2.597 123.009 120.400 0.021 0.000 2.380 223 D HA 0.254 4.894 4.640 -0.000 0.000 0.212 223 D C 0.242 176.536 176.300 -0.011 0.000 1.021 223 D CA 0.742 54.734 54.000 -0.014 0.000 0.884 223 D CB 0.820 41.623 40.800 0.005 0.000 1.001 223 D HN 0.459 nan 8.370 nan 0.000 0.506 224 I N 1.863 122.451 120.570 0.031 0.000 2.512 224 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 224 I C -0.886 175.300 176.117 0.115 0.000 1.069 224 I CA -0.810 60.532 61.300 0.071 0.000 1.056 224 I CB 2.394 40.447 38.000 0.090 0.000 1.229 224 I HN -0.176 nan 8.210 nan 0.000 0.429 225 L N 8.186 129.481 121.223 0.120 0.000 2.301 225 L HA 0.401 4.741 4.340 -0.000 0.000 0.278 225 L C -1.304 175.692 176.870 0.210 0.000 1.022 225 L CA -0.346 54.571 54.840 0.128 0.000 0.854 225 L CB 0.714 42.801 42.059 0.046 0.000 1.226 225 L HN 0.389 nan 8.230 nan 0.000 0.429 226 Y N 6.141 126.512 120.300 0.119 0.000 2.595 226 Y HA 0.449 4.999 4.550 -0.000 0.000 0.347 226 Y C -0.108 175.880 175.900 0.146 0.000 1.025 226 Y CA -0.549 57.634 58.100 0.139 0.000 1.295 226 Y CB 0.377 38.922 38.460 0.142 0.000 1.147 226 Y HN 0.510 nan 8.280 nan 0.000 0.515 227 M N 3.605 123.203 119.600 -0.003 0.000 2.255 227 M HA 0.344 4.824 4.480 -0.000 0.000 0.336 227 M C 0.296 176.683 176.300 0.144 0.000 1.135 227 M CA -0.106 55.268 55.300 0.123 0.000 1.145 227 M CB 0.946 33.601 32.600 0.091 0.000 1.473 227 M HN 0.642 nan 8.290 nan 0.000 0.462 228 T N -0.470 114.202 114.554 0.197 0.000 2.868 228 T HA 0.650 5.000 4.350 -0.000 0.000 0.306 228 T C -0.729 174.111 174.700 0.233 0.000 1.224 228 T CA -1.157 60.977 62.100 0.056 0.000 1.012 228 T CB 2.392 71.295 68.868 0.058 0.000 1.221 228 T HN 0.743 nan 8.240 nan 0.000 0.499 229 R N 1.384 121.974 120.500 0.150 0.000 2.349 229 R HA 0.586 4.926 4.340 -0.000 0.000 0.299 229 R C -0.666 175.709 176.300 0.125 0.000 1.027 229 R CA -0.679 55.517 56.100 0.161 0.000 0.958 229 R CB 1.010 31.396 30.300 0.143 0.000 1.047 229 R HN 0.608 nan 8.270 nan 0.000 0.468 230 V N 5.846 125.837 119.914 0.129 0.000 2.420 230 V HA -0.056 4.064 4.120 -0.000 0.000 0.274 230 V C 0.471 176.635 176.094 0.117 0.000 1.003 230 V CA 0.341 62.722 62.300 0.135 0.000 1.092 230 V CB 0.823 32.722 31.823 0.127 0.000 1.002 230 V HN 0.748 nan 8.190 nan 0.000 0.473 231 Q N 4.847 124.725 119.800 0.130 0.000 2.912 231 Q HA -0.062 4.278 4.340 -0.000 0.000 0.231 231 Q C 1.533 177.554 176.000 0.034 0.000 1.304 231 Q CA 0.174 56.028 55.803 0.085 0.000 0.894 231 Q CB -0.366 28.436 28.738 0.107 0.000 1.757 231 Q HN 0.724 nan 8.270 nan 0.000 0.521 232 K N 1.616 122.048 120.400 0.053 0.000 2.127 232 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 232 K C 0.483 177.097 176.600 0.023 0.000 1.047 232 K CA 1.887 58.207 56.287 0.055 0.000 0.927 232 K CB 0.388 32.920 32.500 0.053 0.000 0.716 232 K HN 0.300 nan 8.250 nan 0.000 0.450 233 E N -0.148 120.050 120.200 -0.003 0.000 2.516 233 E HA -0.089 4.261 4.350 -0.000 0.000 0.199 233 E C 0.975 177.527 176.600 -0.081 0.000 1.069 233 E CA 0.656 57.046 56.400 -0.017 0.000 0.876 233 E CB 0.136 29.834 29.700 -0.003 0.000 0.843 233 E HN 0.334 nan 8.360 nan 0.000 0.530 234 R N -0.150 120.232 120.500 -0.197 0.000 2.531 234 R HA 0.290 4.630 4.340 -0.000 0.000 0.316 234 R C -0.001 175.846 176.300 -0.756 0.000 0.955 234 R CA -0.265 55.578 56.100 -0.428 0.000 1.120 234 R CB 0.520 30.524 30.300 -0.492 0.000 1.361 234 R HN 0.094 nan 8.270 nan 0.000 0.534 235 L N 1.692 122.638 121.223 -0.462 0.000 2.464 235 L HA 0.123 4.463 4.340 -0.000 0.000 0.264 235 L C 0.103 176.836 176.870 -0.228 0.000 1.199 235 L CA 0.143 54.800 54.840 -0.306 0.000 0.818 235 L CB 0.384 42.429 42.059 -0.022 0.000 1.102 235 L HN -0.030 nan 8.230 nan 0.000 0.473 236 D N 1.240 121.520 120.400 -0.200 0.000 2.181 236 D HA 0.206 4.846 4.640 -0.000 0.000 0.248 236 D C -1.682 174.265 176.300 -0.589 0.000 1.020 236 D CA -1.475 52.379 54.000 -0.245 0.000 0.891 236 D CB 1.623 42.368 40.800 -0.093 0.000 1.187 236 D HN 0.196 nan 8.370 nan 0.000 0.443 237 P HA -0.223 nan 4.420 nan 0.000 0.219 237 P C 1.098 178.028 177.300 -0.616 0.000 1.153 237 P CA 1.680 64.269 63.100 -0.853 0.000 0.865 237 P CB 0.096 31.696 31.700 -0.166 0.000 0.788 238 S N -2.060 113.454 115.700 -0.310 0.000 2.720 238 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 238 S C 1.116 175.639 174.600 -0.127 0.000 0.958 238 S CA 0.369 58.479 58.200 -0.150 0.000 0.943 238 S CB -0.773 62.382 63.200 -0.074 0.000 0.779 238 S HN 0.279 nan 8.310 nan 0.000 0.526 239 E N -0.817 119.246 120.200 -0.228 0.000 2.601 239 E HA 0.163 4.513 4.350 -0.000 0.000 0.219 239 E C 0.093 176.698 176.600 0.008 0.000 0.964 239 E CA -0.190 56.165 56.400 -0.075 0.000 1.050 239 E CB 0.051 29.747 29.700 -0.008 0.000 1.068 239 E HN 0.455 nan 8.360 nan 0.000 0.496 240 Y N 0.946 121.270 120.300 0.040 0.000 2.446 240 Y HA -0.152 4.398 4.550 -0.000 0.000 0.287 240 Y C 2.249 178.164 175.900 0.026 0.000 1.159 240 Y CA 0.880 58.997 58.100 0.028 0.000 1.297 240 Y CB -0.648 37.822 38.460 0.018 0.000 0.974 240 Y HN 0.103 nan 8.280 nan 0.000 0.557 241 A N -0.292 122.624 122.820 0.161 0.000 2.239 241 A HA -0.084 4.236 4.320 -0.000 0.000 0.209 241 A C 1.697 179.328 177.584 0.078 0.000 1.171 241 A CA 1.070 53.166 52.037 0.098 0.000 0.768 241 A CB -0.401 18.639 19.000 0.066 0.000 0.790 241 A HN 0.449 nan 8.150 nan 0.000 0.478 242 N N -0.882 117.877 118.700 0.099 0.000 2.184 242 N HA -0.003 4.737 4.740 -0.000 0.000 0.206 242 N C 1.363 176.931 175.510 0.098 0.000 1.151 242 N CA 0.643 53.745 53.050 0.085 0.000 0.878 242 N CB 0.544 39.090 38.487 0.098 0.000 1.014 242 N HN 0.239 nan 8.380 nan 0.000 0.512 243 V N 1.004 120.990 119.914 0.121 0.000 2.546 243 V HA -0.194 3.926 4.120 -0.000 0.000 0.254 243 V C 0.315 176.450 176.094 0.068 0.000 1.076 243 V CA 1.717 64.082 62.300 0.108 0.000 1.087 243 V CB -0.196 31.689 31.823 0.103 0.000 0.674 243 V HN 0.057 nan 8.190 nan 0.000 0.470 244 K N 1.172 121.601 120.400 0.048 0.000 2.205 244 K HA 0.580 4.900 4.320 -0.000 0.000 0.279 244 K C 0.020 176.629 176.600 0.015 0.000 1.027 244 K CA 0.475 56.776 56.287 0.024 0.000 0.932 244 K CB 1.157 33.661 32.500 0.006 0.000 1.032 244 K HN 0.347 nan 8.250 nan 0.000 0.466 245 A N 2.737 125.567 122.820 0.017 0.000 2.515 245 A HA -0.028 4.292 4.320 -0.000 0.000 0.263 245 A C 0.924 178.472 177.584 -0.061 0.000 1.096 245 A CA 0.108 52.157 52.037 0.019 0.000 0.769 245 A CB -0.136 18.887 19.000 0.039 0.000 1.040 245 A HN 0.871 nan 8.150 nan 0.000 0.505 246 Q N 1.753 121.453 119.800 -0.168 0.000 2.424 246 Q HA 0.124 4.464 4.340 -0.000 0.000 0.204 246 Q C -1.118 174.446 176.000 -0.727 0.000 0.933 246 Q CA 0.677 56.197 55.803 -0.471 0.000 0.929 246 Q CB 0.098 28.437 28.738 -0.664 0.000 1.037 246 Q HN 0.700 nan 8.270 nan 0.000 0.511 247 F N 0.152 120.127 119.950 0.041 0.000 2.499 247 F HA 0.420 4.947 4.527 -0.000 0.000 0.333 247 F C -0.878 174.932 175.800 0.016 0.000 1.138 247 F CA -1.006 57.015 58.000 0.036 0.000 0.945 247 F CB 1.937 40.968 39.000 0.052 0.000 1.181 247 F HN -0.355 nan 8.300 nan 0.000 0.435 248 V N 4.916 124.920 119.914 0.150 0.000 2.407 248 V HA 0.359 4.479 4.120 -0.000 0.000 0.291 248 V C -0.652 175.481 176.094 0.064 0.000 1.018 248 V CA -0.734 61.610 62.300 0.074 0.000 0.842 248 V CB 1.754 33.597 31.823 0.034 0.000 0.996 248 V HN 0.557 nan 8.190 nan 0.000 0.426 249 L N 7.210 128.455 121.223 0.036 0.000 2.290 249 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 249 L C 0.183 177.065 176.870 0.019 0.000 1.078 249 L CA 0.513 55.367 54.840 0.023 0.000 0.815 249 L CB 0.444 42.508 42.059 0.008 0.000 1.162 249 L HN 0.595 nan 8.230 nan 0.000 0.435 250 R N 3.506 124.021 120.500 0.025 0.000 2.832 250 R HA 0.627 4.967 4.340 -0.000 0.000 0.271 250 R C 0.973 177.297 176.300 0.040 0.000 0.996 250 R CA -0.266 55.854 56.100 0.033 0.000 0.977 250 R CB 1.438 31.759 30.300 0.035 0.000 1.168 250 R HN 0.792 nan 8.270 nan 0.000 0.482 251 A N 1.038 123.891 122.820 0.055 0.000 1.927 251 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 251 A C 2.018 179.642 177.584 0.066 0.000 1.185 251 A CA 2.479 54.558 52.037 0.069 0.000 0.639 251 A CB -0.826 18.217 19.000 0.071 0.000 0.820 251 A HN 0.840 nan 8.150 nan 0.000 0.451 252 S N 0.330 116.071 115.700 0.068 0.000 2.399 252 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 252 S C 1.206 175.847 174.600 0.068 0.000 1.022 252 S CA 1.375 59.637 58.200 0.103 0.000 0.983 252 S CB -0.618 62.647 63.200 0.107 0.000 0.803 252 S HN 0.567 nan 8.310 nan 0.000 0.480 253 D N 1.746 122.137 120.400 -0.015 0.000 2.351 253 D HA 0.029 4.669 4.640 -0.000 0.000 0.216 253 D C 1.190 177.318 176.300 -0.286 0.000 0.968 253 D CA 0.626 54.540 54.000 -0.144 0.000 0.899 253 D CB -0.271 40.486 40.800 -0.072 0.000 0.907 253 D HN 0.468 nan 8.370 nan 0.000 0.514 254 L N 0.717 121.839 121.223 -0.167 0.000 2.685 254 L HA 0.091 4.431 4.340 -0.000 0.000 0.233 254 L C 1.652 178.462 176.870 -0.101 0.000 1.173 254 L CA -0.171 54.576 54.840 -0.155 0.000 0.961 254 L CB -0.285 41.776 42.059 0.004 0.000 1.217 254 L HN 0.067 nan 8.230 nan 0.000 0.478 255 H N -0.653 118.424 119.070 0.012 0.000 2.389 255 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 255 H C 1.491 176.818 175.328 -0.001 0.000 1.081 255 H CA 1.441 57.500 56.048 0.018 0.000 1.345 255 H CB -0.454 29.315 29.762 0.012 0.000 1.393 255 H HN 0.341 nan 8.280 nan 0.000 0.520 256 N N 1.062 119.802 118.700 0.066 0.000 2.320 256 N HA 0.241 4.981 4.740 -0.000 0.000 0.237 256 N C -0.338 175.125 175.510 -0.077 0.000 1.129 256 N CA 0.266 53.372 53.050 0.094 0.000 0.854 256 N CB 0.173 38.760 38.487 0.166 0.000 1.083 256 N HN 0.503 nan 8.380 nan 0.000 0.504 257 A N 0.959 123.698 122.820 -0.135 0.000 2.327 257 A HA 0.344 4.663 4.320 -0.000 0.000 0.283 257 A C 0.255 177.748 177.584 -0.152 0.000 1.127 257 A CA -0.609 51.294 52.037 -0.223 0.000 0.810 257 A CB 0.773 19.521 19.000 -0.421 0.000 1.066 257 A HN 0.280 nan 8.150 nan 0.000 0.492 258 K N 1.367 121.677 120.400 -0.150 0.000 2.485 258 K HA 0.183 4.503 4.320 -0.000 0.000 0.277 258 K C 1.381 177.983 176.600 0.003 0.000 0.990 258 K CA 0.398 56.638 56.287 -0.078 0.000 0.994 258 K CB 0.547 32.989 32.500 -0.096 0.000 0.906 258 K HN 0.758 nan 8.250 nan 0.000 0.488 259 A N 3.277 126.124 122.820 0.045 0.000 1.948 259 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 259 A C 1.732 179.371 177.584 0.093 0.000 1.177 259 A CA 2.065 54.163 52.037 0.101 0.000 0.636 259 A CB -0.584 18.434 19.000 0.031 0.000 0.815 259 A HN 0.955 nan 8.150 nan 0.000 0.449 260 N N -0.652 118.056 118.700 0.013 0.000 2.409 260 N HA -0.043 4.697 4.740 -0.000 0.000 0.179 260 N C 1.026 176.515 175.510 -0.034 0.000 1.032 260 N CA 0.518 53.547 53.050 -0.036 0.000 0.898 260 N CB -0.550 37.898 38.487 -0.065 0.000 0.971 260 N HN 0.593 nan 8.380 nan 0.000 0.441 261 M N 1.057 120.647 119.600 -0.017 0.000 2.235 261 M HA -0.058 4.421 4.480 -0.000 0.000 0.316 261 M C -0.720 175.597 176.300 0.029 0.000 1.035 261 M CA 0.892 56.160 55.300 -0.052 0.000 1.084 261 M CB 0.391 32.874 32.600 -0.194 0.000 1.529 261 M HN -0.097 nan 8.290 nan 0.000 0.440 262 K N 3.721 124.119 120.400 -0.003 0.000 2.513 262 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 262 K C -1.670 175.003 176.600 0.122 0.000 0.939 262 K CA -0.619 55.696 56.287 0.046 0.000 0.793 262 K CB 2.164 34.591 32.500 -0.121 0.000 1.241 262 K HN 0.560 nan 8.250 nan 0.000 0.431 263 V N 4.722 124.757 119.914 0.202 0.000 2.432 263 V HA 0.371 4.491 4.120 -0.000 0.000 0.271 263 V C 0.419 176.699 176.094 0.309 0.000 1.046 263 V CA -0.542 61.891 62.300 0.222 0.000 0.945 263 V CB 0.634 32.609 31.823 0.252 0.000 0.992 263 V HN 0.499 nan 8.190 nan 0.000 0.471 264 L N 4.202 125.571 121.223 0.244 0.000 2.313 264 L HA 0.746 5.086 4.340 -0.000 0.000 0.268 264 L C -0.733 176.137 176.870 -0.000 0.000 1.010 264 L CA -0.895 54.074 54.840 0.214 0.000 0.814 264 L CB 2.008 44.235 42.059 0.280 0.000 1.304 264 L HN 0.751 nan 8.230 nan 0.000 0.441 265 H N 1.080 120.009 119.070 -0.235 0.000 3.159 265 H HA 0.225 4.781 4.556 -0.000 0.000 0.313 265 H C -2.806 172.369 175.328 -0.254 0.000 1.071 265 H CA -0.777 55.028 56.048 -0.405 0.000 1.451 265 H CB 2.077 31.617 29.762 -0.370 0.000 2.075 265 H HN 0.164 nan 8.280 nan 0.000 0.443 266 P HA 0.005 nan 4.420 nan 0.000 0.268 266 P C 0.916 178.029 177.300 -0.312 0.000 1.204 266 P CA -0.023 62.915 63.100 -0.270 0.000 0.768 266 P CB 1.176 32.762 31.700 -0.189 0.000 0.842 267 L N 2.474 123.678 121.223 -0.032 0.000 2.549 267 L HA -0.029 4.311 4.340 -0.000 0.000 0.229 267 L C -1.156 175.799 176.870 0.141 0.000 1.158 267 L CA 0.244 55.147 54.840 0.104 0.000 0.842 267 L CB -1.574 40.575 42.059 0.150 0.000 0.952 267 L HN 0.288 nan 8.230 nan 0.000 0.452 268 P HA 0.057 nan 4.420 nan 0.000 0.271 268 P C -0.673 176.748 177.300 0.201 0.000 1.380 268 P CA 0.104 63.273 63.100 0.114 0.000 0.992 268 P CB 0.150 31.899 31.700 0.081 0.000 1.230 269 R N 1.325 121.915 120.500 0.151 0.000 2.604 269 R HA 0.689 5.029 4.340 -0.000 0.000 0.287 269 R C -1.224 175.075 176.300 -0.001 0.000 0.970 269 R CA -0.979 55.146 56.100 0.043 0.000 0.946 269 R CB 1.100 31.200 30.300 -0.334 0.000 1.127 269 R HN 0.040 nan 8.270 nan 0.000 0.473 270 V N 3.280 123.187 119.914 -0.012 0.000 2.462 270 V HA 0.103 4.223 4.120 -0.000 0.000 0.257 270 V C -0.564 175.518 176.094 -0.020 0.000 0.944 270 V CA 0.185 62.483 62.300 -0.002 0.000 0.903 270 V CB 0.083 31.921 31.823 0.026 0.000 1.128 270 V HN 1.137 nan 8.190 nan 0.000 0.486 271 D N 0.655 121.026 120.400 -0.049 0.000 2.946 271 D HA -0.285 4.355 4.640 -0.000 0.000 0.202 271 D C 0.631 176.900 176.300 -0.053 0.000 1.068 271 D CA 1.791 55.765 54.000 -0.044 0.000 1.011 271 D CB -1.126 39.664 40.800 -0.016 0.000 1.105 271 D HN 0.526 nan 8.370 nan 0.000 0.425 272 E N 0.109 120.258 120.200 -0.084 0.000 2.204 272 E HA 0.233 4.583 4.350 -0.000 0.000 0.194 272 E C 0.645 177.176 176.600 -0.115 0.000 0.989 272 E CA 1.189 57.551 56.400 -0.063 0.000 0.824 272 E CB 0.193 29.856 29.700 -0.061 0.000 0.756 272 E HN 0.658 nan 8.360 nan 0.000 0.477 273 I N 0.953 121.400 120.570 -0.205 0.000 2.466 273 I HA 0.307 4.477 4.170 -0.000 0.000 0.279 273 I C -0.598 175.449 176.117 -0.116 0.000 1.033 273 I CA -1.121 60.060 61.300 -0.198 0.000 1.123 273 I CB 1.454 39.207 38.000 -0.413 0.000 1.237 273 I HN -0.067 nan 8.210 nan 0.000 0.460 274 A N 3.781 126.578 122.820 -0.039 0.000 2.567 274 A HA 0.130 4.450 4.320 -0.000 0.000 0.240 274 A C 1.624 179.225 177.584 0.028 0.000 1.053 274 A CA 0.448 52.484 52.037 -0.001 0.000 0.755 274 A CB 0.035 19.045 19.000 0.017 0.000 0.978 274 A HN 0.893 nan 8.150 nan 0.000 0.507 275 T N 0.050 114.628 114.554 0.041 0.000 2.918 275 T HA -0.202 4.148 4.350 -0.000 0.000 0.271 275 T C 0.972 175.730 174.700 0.097 0.000 1.104 275 T CA 1.508 63.659 62.100 0.085 0.000 1.114 275 T CB -0.438 68.477 68.868 0.077 0.000 0.855 275 T HN 0.809 nan 8.240 nan 0.000 0.518 276 D N 1.053 121.497 120.400 0.073 0.000 2.371 276 D HA -0.027 4.613 4.640 -0.000 0.000 0.221 276 D C 1.744 178.096 176.300 0.086 0.000 0.986 276 D CA 0.157 54.200 54.000 0.071 0.000 0.899 276 D CB -0.361 40.472 40.800 0.055 0.000 0.902 276 D HN 0.448 nan 8.370 nan 0.000 0.530 277 V N 1.035 121.015 119.914 0.109 0.000 2.649 277 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 277 V C 1.685 177.869 176.094 0.151 0.000 1.054 277 V CA 1.302 63.683 62.300 0.135 0.000 1.073 277 V CB -0.392 31.526 31.823 0.158 0.000 0.699 277 V HN -0.003 nan 8.190 nan 0.000 0.463 278 D N 0.725 121.239 120.400 0.189 0.000 2.170 278 D HA -0.274 4.366 4.640 -0.000 0.000 0.193 278 D C 2.062 178.412 176.300 0.083 0.000 1.004 278 D CA 1.766 55.869 54.000 0.172 0.000 0.860 278 D CB -0.239 40.710 40.800 0.249 0.000 0.931 278 D HN 0.423 nan 8.370 nan 0.000 0.448 279 K N 0.486 120.933 120.400 0.078 0.000 2.217 279 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 279 K C 0.403 177.022 176.600 0.033 0.000 1.051 279 K CA 0.634 56.950 56.287 0.048 0.000 0.952 279 K CB 0.020 32.547 32.500 0.045 0.000 0.736 279 K HN 0.322 nan 8.250 nan 0.000 0.453 280 T N -0.654 113.927 114.554 0.044 0.000 2.856 280 T HA 0.106 4.456 4.350 -0.000 0.000 0.306 280 T C -1.955 172.735 174.700 -0.016 0.000 1.062 280 T CA -1.421 60.691 62.100 0.020 0.000 1.083 280 T CB 0.942 69.857 68.868 0.078 0.000 0.984 280 T HN -0.046 nan 8.240 nan 0.000 0.542 281 P HA 0.007 nan 4.420 nan 0.000 0.233 281 P C 1.113 178.355 177.300 -0.096 0.000 1.167 281 P CA 0.658 63.686 63.100 -0.120 0.000 0.770 281 P CB -0.003 31.560 31.700 -0.229 0.000 0.837 282 H N -0.495 118.628 119.070 0.088 0.000 2.512 282 H HA 0.250 4.806 4.556 -0.000 0.000 0.279 282 H C 0.909 176.317 175.328 0.134 0.000 0.999 282 H CA 0.113 56.211 56.048 0.082 0.000 1.283 282 H CB -0.529 29.260 29.762 0.045 0.000 1.421 282 H HN 0.034 nan 8.280 nan 0.000 0.554 283 A N 0.822 123.741 122.820 0.166 0.000 2.522 283 A HA -0.021 4.299 4.320 -0.000 0.000 0.256 283 A C 0.289 177.848 177.584 -0.041 0.000 1.086 283 A CA 0.105 52.098 52.037 -0.074 0.000 0.763 283 A CB -0.337 18.528 19.000 -0.224 0.000 1.024 283 A HN 0.688 nan 8.150 nan 0.000 0.502 284 W N 3.737 124.782 121.300 -0.425 0.000 1.460 284 W HA 0.089 4.749 4.660 -0.000 0.000 0.226 284 W C -0.018 176.390 176.519 -0.185 0.000 0.808 284 W CA -0.021 57.184 57.345 -0.233 0.000 1.278 284 W CB 0.224 29.659 29.460 -0.041 0.000 0.927 284 W HN 1.063 nan 8.180 nan 0.000 0.442 285 Y N -2.097 118.146 120.300 -0.095 0.000 2.395 285 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 285 Y C 1.726 177.488 175.900 -0.229 0.000 1.123 285 Y CA 0.794 58.785 58.100 -0.183 0.000 1.227 285 Y CB -1.390 36.892 38.460 -0.297 0.000 1.012 285 Y HN -0.246 nan 8.280 nan 0.000 0.552 286 F N 1.684 121.570 119.950 -0.107 0.000 2.234 286 F HA -0.094 4.433 4.527 -0.000 0.000 0.296 286 F C 2.413 178.100 175.800 -0.188 0.000 1.089 286 F CA 0.812 58.759 58.000 -0.089 0.000 1.343 286 F CB -0.771 38.154 39.000 -0.126 0.000 1.040 286 F HN 0.157 nan 8.300 nan 0.000 0.498 287 Q N 0.646 120.289 119.800 -0.262 0.000 2.378 287 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 287 Q C 1.919 177.852 176.000 -0.110 0.000 0.954 287 Q CA 1.066 56.659 55.803 -0.351 0.000 0.901 287 Q CB -0.830 27.332 28.738 -0.960 0.000 0.981 287 Q HN 0.584 nan 8.270 nan 0.000 0.483 288 Q N 1.179 120.958 119.800 -0.035 0.000 2.049 288 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 288 Q C 2.048 178.128 176.000 0.133 0.000 0.971 288 Q CA 1.429 57.339 55.803 0.178 0.000 0.833 288 Q CB -0.161 28.717 28.738 0.233 0.000 0.896 288 Q HN 0.392 nan 8.270 nan 0.000 0.434 289 A N 0.669 123.551 122.820 0.103 0.000 1.978 289 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 289 A C 2.241 179.833 177.584 0.014 0.000 1.170 289 A CA 1.588 53.672 52.037 0.079 0.000 0.636 289 A CB -1.222 17.856 19.000 0.130 0.000 0.810 289 A HN 0.630 nan 8.150 nan 0.000 0.448 290 G N -0.122 108.685 108.800 0.012 0.000 2.422 290 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 290 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 290 G C 1.329 176.147 174.900 -0.137 0.000 1.146 290 G CA 0.975 46.039 45.100 -0.061 0.000 0.769 290 G HN 0.726 nan 8.290 nan 0.000 0.547 291 N N 0.586 119.313 118.700 0.045 0.000 2.519 291 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 291 N C 2.247 177.650 175.510 -0.180 0.000 1.062 291 N CA 0.349 53.442 53.050 0.071 0.000 0.910 291 N CB -0.078 38.609 38.487 0.332 0.000 0.958 291 N HN 0.341 nan 8.380 nan 0.000 0.445 292 G N 1.304 110.008 108.800 -0.159 0.000 2.462 292 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 292 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 292 G C 1.366 176.074 174.900 -0.319 0.000 1.121 292 G CA 0.409 45.389 45.100 -0.200 0.000 0.758 292 G HN 0.167 nan 8.290 nan 0.000 0.559 293 I N 0.413 120.719 120.570 -0.440 0.000 2.193 293 I HA -0.014 4.156 4.170 -0.000 0.000 0.240 293 I C 2.508 178.354 176.117 -0.451 0.000 1.084 293 I CA 0.794 61.796 61.300 -0.497 0.000 1.365 293 I CB -1.286 36.306 38.000 -0.681 0.000 1.064 293 I HN 0.092 nan 8.210 nan 0.000 0.410 294 F N 1.438 121.225 119.950 -0.273 0.000 2.171 294 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 294 F C 2.643 178.202 175.800 -0.401 0.000 1.090 294 F CA 1.038 58.822 58.000 -0.360 0.000 1.293 294 F CB -1.468 37.193 39.000 -0.564 0.000 1.013 294 F HN 0.017 nan 8.300 nan 0.000 0.486 295 A N 0.372 123.010 122.820 -0.304 0.000 1.855 295 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 295 A C 2.321 179.815 177.584 -0.150 0.000 1.191 295 A CA 1.399 53.309 52.037 -0.212 0.000 0.613 295 A CB -0.723 18.175 19.000 -0.169 0.000 0.829 295 A HN 0.268 nan 8.150 nan 0.000 0.442 296 R N -0.628 119.723 120.500 -0.248 0.000 2.152 296 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 296 R C 2.446 178.656 176.300 -0.149 0.000 1.117 296 R CA 1.457 57.359 56.100 -0.329 0.000 0.981 296 R CB -0.215 29.657 30.300 -0.713 0.000 0.870 296 R HN 0.681 nan 8.270 nan 0.000 0.451 297 Q N -0.282 119.457 119.800 -0.101 0.000 2.049 297 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 297 Q C 2.268 178.284 176.000 0.026 0.000 0.971 297 Q CA 1.366 57.160 55.803 -0.014 0.000 0.833 297 Q CB -0.093 28.650 28.738 0.008 0.000 0.896 297 Q HN 0.361 nan 8.270 nan 0.000 0.434 298 A N 0.950 123.784 122.820 0.023 0.000 1.892 298 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 298 A C 2.029 179.651 177.584 0.064 0.000 1.188 298 A CA 1.456 53.524 52.037 0.051 0.000 0.631 298 A CB -0.774 18.259 19.000 0.055 0.000 0.822 298 A HN 0.365 nan 8.150 nan 0.000 0.447 299 L N -0.395 120.863 121.223 0.057 0.000 2.017 299 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 299 L C 2.333 179.271 176.870 0.113 0.000 1.073 299 L CA 1.720 56.614 54.840 0.089 0.000 0.745 299 L CB -0.470 41.647 42.059 0.096 0.000 0.894 299 L HN 0.418 nan 8.230 nan 0.000 0.432 300 L N -0.936 120.360 121.223 0.122 0.000 2.141 300 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 300 L C 2.586 179.519 176.870 0.106 0.000 1.094 300 L CA 0.974 55.893 54.840 0.132 0.000 0.763 300 L CB -0.837 41.308 42.059 0.144 0.000 0.908 300 L HN 0.362 nan 8.230 nan 0.000 0.437 301 A N 0.139 123.014 122.820 0.093 0.000 1.897 301 A HA -0.102 4.217 4.320 -0.000 0.000 0.215 301 A C 2.231 179.879 177.584 0.106 0.000 1.181 301 A CA 1.177 53.267 52.037 0.088 0.000 0.620 301 A CB -0.511 18.532 19.000 0.072 0.000 0.821 301 A HN 0.317 nan 8.150 nan 0.000 0.443 302 L N -0.583 120.704 121.223 0.107 0.000 2.005 302 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 302 L C 2.504 179.476 176.870 0.169 0.000 1.072 302 L CA 1.084 55.998 54.840 0.124 0.000 0.744 302 L CB -0.659 41.462 42.059 0.105 0.000 0.895 302 L HN 0.219 nan 8.230 nan 0.000 0.433 303 V N -0.018 119.972 119.914 0.126 0.000 2.490 303 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 303 V C 2.093 178.230 176.094 0.070 0.000 1.061 303 V CA 1.578 63.923 62.300 0.076 0.000 1.064 303 V CB -0.279 31.571 31.823 0.045 0.000 0.670 303 V HN 0.374 nan 8.190 nan 0.000 0.461 304 L N -1.049 120.258 121.223 0.140 0.000 2.590 304 L HA 0.253 4.593 4.340 -0.000 0.000 0.227 304 L C 0.851 177.901 176.870 0.299 0.000 1.099 304 L CA 0.188 55.127 54.840 0.165 0.000 0.872 304 L CB 0.162 42.284 42.059 0.106 0.000 1.088 304 L HN 0.299 nan 8.230 nan 0.000 0.479 305 N N 0.527 119.386 118.700 0.266 0.000 2.417 305 N HA 0.141 4.881 4.740 -0.000 0.000 0.274 305 N C 0.632 176.164 175.510 0.037 0.000 0.987 305 N CA -0.165 52.975 53.050 0.150 0.000 0.912 305 N CB 1.929 40.465 38.487 0.080 0.000 1.177 305 N HN 0.027 nan 8.380 nan 0.000 0.490 306 R N 1.974 122.288 120.500 -0.310 0.000 2.073 306 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 306 R C -0.395 175.727 176.300 -0.298 0.000 1.134 306 R CA 1.147 56.800 56.100 -0.746 0.000 0.952 306 R CB 0.128 29.906 30.300 -0.869 0.000 0.850 306 R HN 0.612 nan 8.270 nan 0.000 0.433 307 D N 0.859 121.160 120.400 -0.165 0.000 2.304 307 D HA 0.104 4.744 4.640 -0.000 0.000 0.250 307 D C -0.086 176.193 176.300 -0.035 0.000 1.107 307 D CA -0.077 53.872 54.000 -0.085 0.000 0.885 307 D CB 1.123 41.888 40.800 -0.060 0.000 1.192 307 D HN 0.105 nan 8.370 nan 0.000 0.436 308 L N 1.243 122.455 121.223 -0.017 0.000 2.467 308 L HA 0.034 4.374 4.340 -0.000 0.000 0.270 308 L C 0.353 177.230 176.870 0.013 0.000 1.205 308 L CA -0.466 54.379 54.840 0.009 0.000 0.828 308 L CB 0.521 42.588 42.059 0.013 0.000 1.101 308 L HN 0.048 nan 8.230 nan 0.000 0.479 309 V N 4.153 124.083 119.914 0.026 0.000 2.521 309 V HA 0.071 4.191 4.120 -0.000 0.000 0.286 309 V C 0.724 176.832 176.094 0.024 0.000 1.034 309 V CA -0.125 62.192 62.300 0.027 0.000 1.045 309 V CB 0.769 32.615 31.823 0.039 0.000 0.974 309 V HN 0.460 nan 8.190 nan 0.000 0.480 310 L N 0.000 121.234 121.223 0.018 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 0.015 0.000 0.813 310 L CB 0.000 42.066 42.059 0.011 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502