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 3hao_1_A DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLVPAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLAL DLALLVDADQ DATA SEQUENCE GTILALVGAD GIMIGTGLVG ALTKVYSYRF VWWAISTAAM LYILYVLFFG DATA SEQUENCE FTSKAESMRP EVASTFKVLR NVTVVLWSAY PVVWLIGSEG AGIVPLNIET DATA SEQUENCE LLFMVLDVSA KVGFGLILLR SRAIFG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.982 3.960 0.036 0.000 0.244 6 G C 0.000 174.984 174.900 0.139 0.000 0.946 6 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 7 R N 1.130 121.738 120.500 0.180 0.000 2.590 7 R HA 0.210 4.572 4.340 0.036 0.000 0.274 7 R C -1.129 175.363 176.300 0.320 0.000 1.061 7 R CA -1.031 55.198 56.100 0.215 0.000 1.081 7 R CB 1.263 31.689 30.300 0.209 0.000 0.984 7 R HN 0.041 nan 8.270 nan 0.000 0.448 8 P HA -0.220 nan 4.420 nan 0.000 0.219 8 P C 0.590 177.904 177.300 0.023 0.000 1.146 8 P CA 1.360 64.534 63.100 0.123 0.000 0.808 8 P CB 0.202 31.959 31.700 0.095 0.000 0.779 9 E N 0.473 120.757 120.200 0.140 0.000 2.482 9 E HA -0.146 4.226 4.350 0.036 0.000 0.196 9 E C 2.039 178.667 176.600 0.047 0.000 1.047 9 E CA 0.356 56.853 56.400 0.162 0.000 0.869 9 E CB -1.472 28.381 29.700 0.254 0.000 0.836 9 E HN 0.553 nan 8.360 nan 0.000 0.520 10 W N 1.336 122.636 121.300 -0.000 0.000 2.350 10 W HA -0.195 4.487 4.660 0.037 0.000 0.289 10 W C 1.510 177.957 176.519 -0.119 0.000 1.215 10 W CA 0.643 57.967 57.345 -0.035 0.000 1.236 10 W CB -0.745 28.697 29.460 -0.030 0.000 1.130 10 W HN 0.053 nan 8.180 nan 0.000 0.541 11 I N 0.918 120.641 120.570 -1.412 0.000 2.286 11 I HA -0.158 4.034 4.170 0.036 0.000 0.248 11 I C 2.079 177.684 176.117 -0.853 0.000 1.115 11 I CA 1.441 61.782 61.300 -1.598 0.000 1.392 11 I CB -0.804 36.104 38.000 -1.819 0.000 1.065 11 I HN 0.029 nan 8.210 nan 0.000 0.418 12 W N -0.142 121.021 121.300 -0.228 0.000 2.467 12 W HA 0.000 4.684 4.660 0.039 0.000 0.275 12 W C 2.235 178.766 176.519 0.021 0.000 1.239 12 W CA 0.188 57.484 57.345 -0.082 0.000 1.266 12 W CB -0.365 29.072 29.460 -0.037 0.000 1.112 12 W HN 0.051 nan 8.180 nan 0.000 0.576 13 L N -0.006 121.347 121.223 0.217 0.000 2.217 13 L HA -0.048 4.314 4.340 0.036 0.000 0.211 13 L C 2.575 179.573 176.870 0.213 0.000 1.107 13 L CA 0.987 56.000 54.840 0.288 0.000 0.783 13 L CB -0.881 41.292 42.059 0.189 0.000 0.919 13 L HN -0.001 nan 8.230 nan 0.000 0.442 14 A N -0.261 122.648 122.820 0.148 0.000 1.970 14 A HA -0.027 4.315 4.320 0.036 0.000 0.216 14 A C 2.194 179.816 177.584 0.063 0.000 1.170 14 A CA 0.872 52.993 52.037 0.141 0.000 0.645 14 A CB -0.291 18.848 19.000 0.232 0.000 0.816 14 A HN 0.316 nan 8.150 nan 0.000 0.447 15 L N -0.969 120.269 121.223 0.026 0.000 2.209 15 L HA 0.032 4.393 4.340 0.036 0.000 0.207 15 L C 2.671 179.525 176.870 -0.027 0.000 1.094 15 L CA 0.915 55.770 54.840 0.026 0.000 0.790 15 L CB -0.298 41.816 42.059 0.092 0.000 0.932 15 L HN 0.457 nan 8.230 nan 0.000 0.447 16 G N -1.382 107.344 108.800 -0.123 0.000 2.421 16 G HA2 -0.177 3.805 3.960 0.036 0.000 0.217 16 G HA3 -0.177 3.805 3.960 0.036 0.000 0.217 16 G C 1.541 176.181 174.900 -0.435 0.000 1.143 16 G CA 1.049 45.854 45.100 -0.492 0.000 0.784 16 G HN 0.233 nan 8.290 nan 0.000 0.541 17 T N 1.702 116.155 114.554 -0.167 0.000 2.674 17 T HA 0.002 4.373 4.350 0.036 0.000 0.265 17 T C 2.855 177.663 174.700 0.179 0.000 1.039 17 T CA 1.562 63.680 62.100 0.030 0.000 1.150 17 T CB -0.402 68.498 68.868 0.053 0.000 0.864 17 T HN 0.344 nan 8.240 nan 0.000 0.427 18 A N 1.327 124.209 122.820 0.103 0.000 1.865 18 A HA -0.023 4.319 4.320 0.036 0.000 0.217 18 A C 2.343 179.955 177.584 0.046 0.000 1.191 18 A CA 1.352 53.446 52.037 0.094 0.000 0.623 18 A CB -0.966 18.068 19.000 0.056 0.000 0.826 18 A HN 0.470 nan 8.150 nan 0.000 0.444 19 L N -1.132 120.092 121.223 0.002 0.000 2.046 19 L HA -0.216 4.146 4.340 0.036 0.000 0.208 19 L C 2.843 179.698 176.870 -0.024 0.000 1.077 19 L CA 1.200 56.027 54.840 -0.022 0.000 0.747 19 L CB -0.550 41.488 42.059 -0.034 0.000 0.896 19 L HN 0.349 nan 8.230 nan 0.000 0.432 20 M N -0.395 119.208 119.600 0.006 0.000 2.175 20 M HA -0.071 4.430 4.480 0.036 0.000 0.264 20 M C 2.382 178.702 176.300 0.034 0.000 1.063 20 M CA 1.749 57.083 55.300 0.057 0.000 1.119 20 M CB -1.723 30.959 32.600 0.137 0.000 1.377 20 M HN 0.293 nan 8.290 nan 0.000 0.415 21 G N 0.331 109.172 108.800 0.069 0.000 2.404 21 G HA2 -0.129 3.853 3.960 0.036 0.000 0.215 21 G HA3 -0.129 3.853 3.960 0.036 0.000 0.215 21 G C 1.721 176.480 174.900 -0.234 0.000 1.174 21 G CA 0.379 45.294 45.100 -0.308 0.000 0.780 21 G HN 0.365 nan 8.290 nan 0.000 0.537 22 L N 0.824 121.975 121.223 -0.119 0.000 1.989 22 L HA -0.058 4.304 4.340 0.036 0.000 0.211 22 L C 3.226 180.010 176.870 -0.144 0.000 1.071 22 L CA 1.296 56.072 54.840 -0.107 0.000 0.749 22 L CB -0.890 41.122 42.059 -0.078 0.000 0.890 22 L HN 0.336 nan 8.230 nan 0.000 0.431 23 G N -0.949 107.730 108.800 -0.200 0.000 2.469 23 G HA2 -0.270 3.712 3.960 0.036 0.000 0.220 23 G HA3 -0.270 3.712 3.960 0.036 0.000 0.220 23 G C 1.540 176.104 174.900 -0.560 0.000 1.136 23 G CA 1.456 46.303 45.100 -0.421 0.000 0.759 23 G HN 0.338 nan 8.290 nan 0.000 0.562 24 T N 1.346 115.736 114.554 -0.274 0.000 2.701 24 T HA 0.001 4.372 4.350 0.036 0.000 0.263 24 T C 2.396 177.049 174.700 -0.078 0.000 1.040 24 T CA 0.838 62.855 62.100 -0.138 0.000 1.147 24 T CB -0.240 68.550 68.868 -0.129 0.000 0.865 24 T HN 0.119 nan 8.240 nan 0.000 0.426 25 L N -0.187 120.973 121.223 -0.105 0.000 2.012 25 L HA -0.161 4.201 4.340 0.036 0.000 0.210 25 L C 2.470 179.369 176.870 0.049 0.000 1.073 25 L CA 1.936 56.754 54.840 -0.038 0.000 0.748 25 L CB -0.712 41.315 42.059 -0.053 0.000 0.891 25 L HN 0.291 nan 8.230 nan 0.000 0.431 26 Y N 0.345 120.595 120.300 -0.083 0.000 2.165 26 Y HA -0.295 4.276 4.550 0.036 0.000 0.286 26 Y C 2.411 178.441 175.900 0.218 0.000 1.155 26 Y CA 1.434 59.543 58.100 0.014 0.000 1.164 26 Y CB -0.390 38.042 38.460 -0.045 0.000 0.978 26 Y HN -0.004 nan 8.280 nan 0.000 0.513 27 F N -0.874 119.083 119.950 0.011 0.000 2.186 27 F HA -0.140 4.409 4.527 0.036 0.000 0.299 27 F C 2.232 178.035 175.800 0.004 0.000 1.090 27 F CA 0.820 58.838 58.000 0.030 0.000 1.307 27 F CB -1.493 37.606 39.000 0.165 0.000 1.019 27 F HN 0.192 nan 8.300 nan 0.000 0.489 28 L N -0.080 121.253 121.223 0.182 0.000 2.017 28 L HA -0.140 4.222 4.340 0.036 0.000 0.208 28 L C 2.299 179.150 176.870 -0.032 0.000 1.073 28 L CA 1.459 56.339 54.840 0.066 0.000 0.745 28 L CB -0.986 41.096 42.059 0.039 0.000 0.894 28 L HN -0.062 nan 8.230 nan 0.000 0.432 29 V N 0.077 119.968 119.914 -0.040 0.000 2.287 29 V HA -0.297 3.845 4.120 0.036 0.000 0.248 29 V C 2.716 178.719 176.094 -0.152 0.000 1.053 29 V CA 1.927 64.183 62.300 -0.073 0.000 1.027 29 V CB -0.839 30.966 31.823 -0.030 0.000 0.646 29 V HN 0.421 nan 8.190 nan 0.000 0.447 30 K N 0.585 120.842 120.400 -0.238 0.000 2.097 30 K HA -0.032 4.309 4.320 0.036 0.000 0.205 30 K C 2.239 178.479 176.600 -0.600 0.000 1.050 30 K CA 1.402 57.495 56.287 -0.323 0.000 0.938 30 K CB -1.121 31.210 32.500 -0.281 0.000 0.718 30 K HN 0.532 nan 8.250 nan 0.000 0.442 31 G N 1.136 109.521 108.800 -0.691 0.000 2.421 31 G HA2 -0.228 3.754 3.960 0.036 0.000 0.216 31 G HA3 -0.228 3.754 3.960 0.036 0.000 0.216 31 G C 1.541 176.173 174.900 -0.447 0.000 1.171 31 G CA 0.581 45.132 45.100 -0.914 0.000 0.775 31 G HN 0.205 nan 8.290 nan 0.000 0.543 32 M N 1.133 120.586 119.600 -0.245 0.000 2.557 32 M HA 0.083 4.585 4.480 0.036 0.000 0.259 32 M C 2.542 178.760 176.300 -0.135 0.000 1.086 32 M CA 0.802 56.015 55.300 -0.146 0.000 1.096 32 M CB 0.159 32.707 32.600 -0.087 0.000 1.424 32 M HN 0.304 nan 8.290 nan 0.000 0.488 33 G N -0.407 108.288 108.800 -0.175 0.000 2.539 33 G HA2 0.044 4.026 3.960 0.036 0.000 0.215 33 G HA3 0.044 4.026 3.960 0.036 0.000 0.215 33 G C 0.509 175.343 174.900 -0.110 0.000 1.141 33 G CA -0.121 44.907 45.100 -0.120 0.000 0.806 33 G HN 0.260 nan 8.290 nan 0.000 0.533 34 V N 1.788 121.598 119.914 -0.173 0.000 2.649 34 V HA 0.391 4.533 4.120 0.036 0.000 0.292 34 V C 1.346 177.394 176.094 -0.075 0.000 1.055 34 V CA 0.594 62.826 62.300 -0.113 0.000 1.023 34 V CB 1.774 33.498 31.823 -0.165 0.000 0.992 34 V HN 0.336 nan 8.190 nan 0.000 0.480 35 S N 2.554 118.236 115.700 -0.029 0.000 2.505 35 S HA 0.111 4.603 4.470 0.036 0.000 0.216 35 S C 0.531 175.125 174.600 -0.010 0.000 1.018 35 S CA 0.032 58.221 58.200 -0.018 0.000 0.911 35 S CB -0.142 63.056 63.200 -0.003 0.000 0.818 35 S HN 0.851 nan 8.310 nan 0.000 0.497 36 D N 3.534 123.929 120.400 -0.009 0.000 2.450 36 D HA 0.221 4.882 4.640 0.036 0.000 0.247 36 D C -1.587 174.700 176.300 -0.022 0.000 1.162 36 D CA -1.539 52.454 54.000 -0.012 0.000 0.879 36 D CB 1.044 41.821 40.800 -0.040 0.000 1.163 36 D HN -0.025 nan 8.370 nan 0.000 0.472 37 P HA -0.152 nan 4.420 nan 0.000 0.214 37 P C 0.617 177.907 177.300 -0.017 0.000 1.163 37 P CA 1.034 64.126 63.100 -0.013 0.000 0.889 37 P CB 0.196 31.890 31.700 -0.010 0.000 0.790 38 D N -0.978 119.417 120.400 -0.009 0.000 2.117 38 D HA -0.122 4.540 4.640 0.036 0.000 0.197 38 D C 2.014 178.356 176.300 0.071 0.000 0.987 38 D CA 1.618 55.620 54.000 0.003 0.000 0.829 38 D CB -0.938 39.897 40.800 0.058 0.000 0.961 38 D HN 0.048 nan 8.370 nan 0.000 0.460 39 A N 0.930 123.765 122.820 0.025 0.000 1.972 39 A HA -0.184 4.158 4.320 0.036 0.000 0.219 39 A C 1.970 179.681 177.584 0.212 0.000 1.169 39 A CA 1.245 53.310 52.037 0.047 0.000 0.635 39 A CB -0.321 18.493 19.000 -0.310 0.000 0.810 39 A HN 0.149 nan 8.150 nan 0.000 0.446 40 K N -0.227 120.236 120.400 0.105 0.000 2.211 40 K HA -0.101 4.241 4.320 0.036 0.000 0.203 40 K C 1.693 178.355 176.600 0.103 0.000 1.050 40 K CA 1.070 57.423 56.287 0.110 0.000 0.945 40 K CB -0.082 32.430 32.500 0.020 0.000 0.732 40 K HN 0.283 nan 8.250 nan 0.000 0.451 41 K N 0.508 120.916 120.400 0.014 0.000 2.057 41 K HA -0.065 4.276 4.320 0.036 0.000 0.206 41 K C 2.034 178.577 176.600 -0.095 0.000 1.050 41 K CA 1.230 57.462 56.287 -0.092 0.000 0.935 41 K CB -0.385 31.971 32.500 -0.241 0.000 0.715 41 K HN 0.081 nan 8.250 nan 0.000 0.439 42 F N 0.241 120.187 119.950 -0.007 0.000 2.146 42 F HA -0.147 4.402 4.527 0.036 0.000 0.298 42 F C 2.332 178.087 175.800 -0.075 0.000 1.096 42 F CA 1.067 59.031 58.000 -0.060 0.000 1.275 42 F CB -0.799 38.113 39.000 -0.147 0.000 1.008 42 F HN -0.012 nan 8.300 nan 0.000 0.480 43 Y N -0.310 120.063 120.300 0.123 0.000 2.224 43 Y HA -0.164 4.408 4.550 0.037 0.000 0.289 43 Y C 2.462 178.390 175.900 0.047 0.000 1.146 43 Y CA 1.142 59.263 58.100 0.035 0.000 1.182 43 Y CB -0.956 37.502 38.460 -0.003 0.000 0.983 43 Y HN 0.017 nan 8.280 nan 0.000 0.524 44 A N -0.034 122.906 122.820 0.201 0.000 1.898 44 A HA -0.145 4.197 4.320 0.036 0.000 0.216 44 A C 2.235 179.889 177.584 0.116 0.000 1.181 44 A CA 1.678 53.792 52.037 0.128 0.000 0.620 44 A CB -0.969 18.073 19.000 0.071 0.000 0.819 44 A HN 0.449 nan 8.150 nan 0.000 0.442 45 I N -0.415 120.214 120.570 0.098 0.000 2.142 45 I HA -0.209 3.983 4.170 0.036 0.000 0.240 45 I C 2.347 178.544 176.117 0.135 0.000 1.078 45 I CA 1.803 63.163 61.300 0.099 0.000 1.343 45 I CB -0.610 37.440 38.000 0.083 0.000 1.046 45 I HN 0.227 nan 8.210 nan 0.000 0.405 46 T N -0.522 114.116 114.554 0.140 0.000 3.035 46 T HA -0.091 4.281 4.350 0.036 0.000 0.268 46 T C 1.741 176.595 174.700 0.256 0.000 1.109 46 T CA 1.343 63.529 62.100 0.144 0.000 1.119 46 T CB -0.182 68.681 68.868 -0.009 0.000 0.900 46 T HN 0.343 nan 8.240 nan 0.000 0.503 47 T N 1.570 116.283 114.554 0.265 0.000 3.035 47 T HA 0.269 4.640 4.350 0.036 0.000 0.259 47 T C 1.896 176.743 174.700 0.244 0.000 1.078 47 T CA 0.141 62.456 62.100 0.357 0.000 1.132 47 T CB -0.108 68.947 68.868 0.312 0.000 0.900 47 T HN 0.233 nan 8.240 nan 0.000 0.480 48 L N 0.847 122.179 121.223 0.182 0.000 2.046 48 L HA -0.105 4.257 4.340 0.036 0.000 0.208 48 L C 2.512 179.475 176.870 0.156 0.000 1.077 48 L CA 0.919 55.842 54.840 0.138 0.000 0.747 48 L CB -0.532 41.591 42.059 0.108 0.000 0.896 48 L HN 0.143 nan 8.230 nan 0.000 0.432 49 V N 0.662 120.684 119.914 0.180 0.000 2.219 49 V HA -0.214 3.927 4.120 0.036 0.000 0.248 49 V C -0.379 175.838 176.094 0.205 0.000 1.053 49 V CA 2.432 64.844 62.300 0.185 0.000 1.009 49 V CB -1.898 30.030 31.823 0.175 0.000 0.636 49 V HN 0.395 nan 8.190 nan 0.000 0.445 50 P HA -0.063 nan 4.420 nan 0.000 0.230 50 P C 1.360 178.785 177.300 0.208 0.000 1.158 50 P CA 1.695 64.918 63.100 0.206 0.000 0.769 50 P CB 0.043 31.838 31.700 0.158 0.000 0.807 51 A N 0.659 123.590 122.820 0.184 0.000 1.855 51 A HA -0.127 4.215 4.320 0.036 0.000 0.215 51 A C 2.308 180.026 177.584 0.224 0.000 1.191 51 A CA 1.212 53.357 52.037 0.180 0.000 0.613 51 A CB -1.468 17.607 19.000 0.125 0.000 0.829 51 A HN 0.095 nan 8.150 nan 0.000 0.442 52 I N -0.109 120.562 120.570 0.167 0.000 2.179 52 I HA -0.295 3.897 4.170 0.036 0.000 0.242 52 I C 2.967 179.179 176.117 0.157 0.000 1.088 52 I CA 1.131 62.510 61.300 0.131 0.000 1.357 52 I CB -0.330 37.743 38.000 0.122 0.000 1.051 52 I HN 0.359 nan 8.210 nan 0.000 0.409 53 A N 0.561 123.508 122.820 0.212 0.000 1.933 53 A HA -0.265 4.077 4.320 0.036 0.000 0.218 53 A C 2.237 180.007 177.584 0.309 0.000 1.175 53 A CA 1.524 53.720 52.037 0.265 0.000 0.628 53 A CB -0.976 18.211 19.000 0.312 0.000 0.814 53 A HN 0.498 nan 8.150 nan 0.000 0.444 54 F N 2.043 122.077 119.950 0.141 0.000 2.134 54 F HA -0.185 4.364 4.527 0.036 0.000 0.299 54 F C 2.631 178.489 175.800 0.097 0.000 1.097 54 F CA 2.420 60.484 58.000 0.107 0.000 1.264 54 F CB -0.674 38.360 39.000 0.056 0.000 1.001 54 F HN 0.325 nan 8.300 nan 0.000 0.479 55 T N -1.737 112.788 114.554 -0.048 0.000 2.821 55 T HA -0.168 4.204 4.350 0.036 0.000 0.267 55 T C 1.912 176.504 174.700 -0.181 0.000 1.046 55 T CA 1.340 63.336 62.100 -0.174 0.000 1.139 55 T CB -0.395 68.473 68.868 0.000 0.000 0.871 55 T HN 0.188 nan 8.240 nan 0.000 0.454 56 M N 0.070 119.608 119.600 -0.103 0.000 2.156 56 M HA 0.145 4.647 4.480 0.036 0.000 0.264 56 M C 2.151 178.325 176.300 -0.210 0.000 1.067 56 M CA 1.136 56.334 55.300 -0.170 0.000 1.131 56 M CB -1.396 31.087 32.600 -0.195 0.000 1.368 56 M HN 0.290 nan 8.290 nan 0.000 0.416 57 Y N 0.377 120.562 120.300 -0.192 0.000 2.181 57 Y HA -0.231 4.340 4.550 0.035 0.000 0.288 57 Y C 2.359 178.143 175.900 -0.192 0.000 1.146 57 Y CA 1.265 59.262 58.100 -0.171 0.000 1.164 57 Y CB -0.511 37.888 38.460 -0.102 0.000 0.982 57 Y HN 0.100 nan 8.280 nan 0.000 0.515 58 L N -0.715 120.416 121.223 -0.153 0.000 2.012 58 L HA -0.237 4.125 4.340 0.036 0.000 0.210 58 L C 2.316 179.118 176.870 -0.114 0.000 1.073 58 L CA 1.981 56.692 54.840 -0.216 0.000 0.748 58 L CB -1.112 40.668 42.059 -0.465 0.000 0.891 58 L HN 0.031 nan 8.230 nan 0.000 0.431 59 S N -0.802 114.820 115.700 -0.132 0.000 2.368 59 S HA -0.200 4.291 4.470 0.036 0.000 0.225 59 S C 1.921 176.544 174.600 0.038 0.000 1.030 59 S CA 1.923 60.084 58.200 -0.064 0.000 0.999 59 S CB -0.308 62.812 63.200 -0.134 0.000 0.844 59 S HN 0.462 nan 8.310 nan 0.000 0.459 60 M N 0.325 119.891 119.600 -0.056 0.000 2.132 60 M HA -0.054 4.448 4.480 0.036 0.000 0.263 60 M C 2.220 178.547 176.300 0.046 0.000 1.065 60 M CA 1.023 56.307 55.300 -0.026 0.000 1.122 60 M CB -0.466 31.988 32.600 -0.243 0.000 1.365 60 M HN 0.283 nan 8.290 nan 0.000 0.411 61 L N 0.857 122.099 121.223 0.032 0.000 2.079 61 L HA -0.137 4.225 4.340 0.036 0.000 0.210 61 L C 1.712 178.627 176.870 0.074 0.000 1.081 61 L CA 1.838 56.730 54.840 0.087 0.000 0.752 61 L CB -0.460 41.654 42.059 0.091 0.000 0.896 61 L HN 0.264 nan 8.230 nan 0.000 0.433 62 L N -0.404 120.866 121.223 0.079 0.000 2.645 62 L HA 0.255 4.616 4.340 0.036 0.000 0.235 62 L C 1.441 178.374 176.870 0.104 0.000 1.150 62 L CA 0.517 55.418 54.840 0.102 0.000 0.911 62 L CB -0.710 41.437 42.059 0.147 0.000 1.077 62 L HN 0.574 nan 8.230 nan 0.000 0.438 63 G N -1.724 107.114 108.800 0.063 0.000 2.176 63 G HA2 -0.295 3.687 3.960 0.036 0.000 0.232 63 G HA3 -0.295 3.687 3.960 0.036 0.000 0.232 63 G C -0.014 174.763 174.900 -0.205 0.000 0.986 63 G CA -0.432 44.624 45.100 -0.073 0.000 0.643 63 G HN 0.240 nan 8.290 nan 0.000 0.522 64 Y N -0.408 119.879 120.300 -0.022 0.000 2.458 64 Y HA 0.492 5.063 4.550 0.036 0.000 0.322 64 Y C 1.707 177.493 175.900 -0.190 0.000 1.259 64 Y CA 0.401 58.463 58.100 -0.064 0.000 1.302 64 Y CB 1.326 39.741 38.460 -0.074 0.000 1.314 64 Y HN 0.939 nan 8.280 nan 0.000 0.509 65 G N 0.490 109.152 108.800 -0.230 0.000 2.155 65 G HA2 -0.290 3.691 3.960 0.036 0.000 0.257 65 G HA3 -0.290 3.691 3.960 0.036 0.000 0.257 65 G C -0.721 173.745 174.900 -0.723 0.000 0.983 65 G CA 0.302 44.765 45.100 -1.061 0.000 0.676 65 G HN 0.518 nan 8.290 nan 0.000 0.528 66 L N 0.546 121.660 121.223 -0.182 0.000 2.346 66 L HA 0.923 5.285 4.340 0.036 0.000 0.276 66 L C -0.091 176.821 176.870 0.069 0.000 1.006 66 L CA 0.125 54.845 54.840 -0.201 0.000 0.817 66 L CB 2.461 44.257 42.059 -0.437 0.000 1.272 66 L HN 0.255 nan 8.230 nan 0.000 0.421 67 T N 4.940 119.552 114.554 0.096 0.000 2.900 67 T HA 0.578 4.950 4.350 0.036 0.000 0.303 67 T C -1.037 173.663 174.700 0.000 0.000 1.142 67 T CA -0.765 61.386 62.100 0.084 0.000 1.007 67 T CB 0.937 69.880 68.868 0.126 0.000 1.156 67 T HN 0.513 nan 8.240 nan 0.000 0.490 68 M N 3.962 123.547 119.600 -0.025 0.000 2.108 68 M HA 0.445 4.946 4.480 0.036 0.000 0.354 68 M C -0.632 175.650 176.300 -0.030 0.000 1.229 68 M CA -0.640 54.631 55.300 -0.048 0.000 1.081 68 M CB 0.605 33.166 32.600 -0.065 0.000 1.606 68 M HN 0.300 nan 8.290 nan 0.000 0.467 69 V N 6.673 126.579 119.914 -0.012 0.000 2.513 69 V HA 0.553 4.695 4.120 0.036 0.000 0.299 69 V C -2.157 173.921 176.094 -0.026 0.000 1.035 69 V CA -1.406 60.924 62.300 0.050 0.000 0.889 69 V CB 2.186 34.121 31.823 0.187 0.000 0.988 69 V HN 0.625 nan 8.190 nan 0.000 0.440 70 P HA 0.585 nan 4.420 nan 0.000 0.301 70 P C -1.407 175.905 177.300 0.020 0.000 1.348 70 P CA -0.268 62.772 63.100 -0.101 0.000 0.826 70 P CB 1.028 32.694 31.700 -0.057 0.000 0.945 71 F N -1.406 118.444 119.950 -0.166 0.000 2.703 71 F HA 0.620 5.170 4.527 0.038 0.000 0.308 71 F C 0.531 176.161 175.800 -0.284 0.000 1.126 71 F CA -0.549 57.308 58.000 -0.238 0.000 0.959 71 F CB 0.466 39.249 39.000 -0.362 0.000 1.297 71 F HN 0.524 nan 8.300 nan 0.000 0.441 72 G N 0.419 109.228 108.800 0.016 0.000 2.179 72 G HA2 0.226 4.208 3.960 0.036 0.000 0.257 72 G HA3 0.226 4.208 3.960 0.036 0.000 0.257 72 G C 1.245 176.145 174.900 0.000 0.000 1.010 72 G CA 0.930 46.088 45.100 0.098 0.000 0.736 72 G HN 2.823 nan 8.290 nan 0.000 0.513 73 G N -1.648 107.134 108.800 -0.031 0.000 2.153 73 G HA2 -0.205 3.777 3.960 0.036 0.000 0.252 73 G HA3 -0.205 3.777 3.960 0.036 0.000 0.252 73 G C 0.056 174.896 174.900 -0.101 0.000 0.994 73 G CA 1.389 46.463 45.100 -0.043 0.000 0.698 73 G HN 1.081 nan 8.290 nan 0.000 0.521 74 E N -1.452 118.628 120.200 -0.200 0.000 2.433 74 E HA 0.522 4.893 4.350 0.036 0.000 0.273 74 E C -0.823 175.585 176.600 -0.320 0.000 0.950 74 E CA -1.009 55.249 56.400 -0.237 0.000 0.796 74 E CB 1.236 30.783 29.700 -0.254 0.000 1.330 74 E HN 0.028 nan 8.360 nan 0.000 0.455 75 Q N 1.598 121.247 119.800 -0.252 0.000 2.390 75 Q HA 0.282 4.644 4.340 0.036 0.000 0.249 75 Q C -1.668 174.164 176.000 -0.279 0.000 0.996 75 Q CA -0.102 55.562 55.803 -0.232 0.000 0.899 75 Q CB 0.381 29.034 28.738 -0.141 0.000 1.216 75 Q HN 0.273 nan 8.270 nan 0.000 0.465 76 N N 5.007 123.482 118.700 -0.375 0.000 2.408 76 N HA 0.411 5.173 4.740 0.036 0.000 0.280 76 N C -2.616 172.815 175.510 -0.131 0.000 1.002 76 N CA -1.607 51.251 53.050 -0.320 0.000 0.907 76 N CB 1.467 39.581 38.487 -0.621 0.000 1.161 76 N HN 0.348 nan 8.380 nan 0.000 0.488 77 P HA 0.161 nan 4.420 nan 0.000 0.280 77 P C -0.886 176.364 177.300 -0.084 0.000 1.300 77 P CA 0.058 63.092 63.100 -0.109 0.000 0.785 77 P CB 0.639 32.265 31.700 -0.122 0.000 0.874 78 I N 5.069 125.598 120.570 -0.067 0.000 2.389 78 I HA 0.209 4.401 4.170 0.036 0.000 0.288 78 I C 0.063 176.171 176.117 -0.016 0.000 0.999 78 I CA -1.105 60.210 61.300 0.026 0.000 1.129 78 I CB 0.881 38.955 38.000 0.122 0.000 1.288 78 I HN 0.291 nan 8.210 nan 0.000 0.444 79 Y N 6.234 126.596 120.300 0.103 0.000 2.613 79 Y HA 0.063 4.634 4.550 0.035 0.000 0.354 79 Y C 1.214 177.132 175.900 0.030 0.000 1.063 79 Y CA -0.259 57.824 58.100 -0.028 0.000 1.384 79 Y CB 0.397 38.784 38.460 -0.122 0.000 1.199 79 Y HN 0.624 nan 8.280 nan 0.000 0.517 80 W N 0.907 122.297 121.300 0.149 0.000 2.905 80 W HA 0.153 4.834 4.660 0.035 0.000 0.251 80 W C 0.967 177.560 176.519 0.123 0.000 1.305 80 W CA 0.742 58.210 57.345 0.205 0.000 1.465 80 W CB -0.809 28.697 29.460 0.076 0.000 1.122 80 W HN 0.547 nan 8.180 nan 0.000 0.659 81 A N 1.956 124.404 122.820 -0.620 0.000 2.125 81 A HA -0.136 4.206 4.320 0.036 0.000 0.219 81 A C 2.187 179.465 177.584 -0.509 0.000 1.156 81 A CA 1.147 52.799 52.037 -0.642 0.000 0.671 81 A CB -0.648 17.959 19.000 -0.655 0.000 0.794 81 A HN 0.324 nan 8.150 nan 0.000 0.459 82 R N -1.577 118.532 120.500 -0.651 0.000 2.075 82 R HA -0.147 4.215 4.340 0.036 0.000 0.232 82 R C 1.763 177.225 176.300 -1.396 0.000 1.126 82 R CA 1.803 57.128 56.100 -1.291 0.000 0.963 82 R CB -0.516 28.716 30.300 -1.780 0.000 0.858 82 R HN 0.692 nan 8.270 nan 0.000 0.435 83 Y N 0.293 120.230 120.300 -0.605 0.000 2.403 83 Y HA -0.114 4.456 4.550 0.034 0.000 0.291 83 Y C 2.393 178.231 175.900 -0.102 0.000 1.143 83 Y CA 0.876 58.847 58.100 -0.214 0.000 1.257 83 Y CB -0.265 38.197 38.460 0.004 0.000 0.984 83 Y HN 0.140 nan 8.280 nan 0.000 0.550 84 A N -0.477 122.357 122.820 0.023 0.000 2.016 84 A HA -0.130 4.212 4.320 0.036 0.000 0.217 84 A C 1.934 179.610 177.584 0.153 0.000 1.162 84 A CA 1.435 53.550 52.037 0.130 0.000 0.662 84 A CB -0.408 18.687 19.000 0.158 0.000 0.812 84 A HN 0.409 nan 8.150 nan 0.000 0.450 85 D N -0.735 119.624 120.400 -0.068 0.000 2.113 85 D HA -0.158 4.503 4.640 0.036 0.000 0.206 85 D C 1.744 178.128 176.300 0.139 0.000 0.979 85 D CA 1.161 55.153 54.000 -0.014 0.000 0.862 85 D CB -0.385 40.256 40.800 -0.266 0.000 1.013 85 D HN 0.466 nan 8.370 nan 0.000 0.455 86 W N 1.081 122.323 121.300 -0.096 0.000 2.325 86 W HA -0.133 4.551 4.660 0.039 0.000 0.299 86 W C 2.376 178.805 176.519 -0.151 0.000 1.215 86 W CA 0.205 57.444 57.345 -0.177 0.000 1.244 86 W CB -1.609 27.662 29.460 -0.315 0.000 1.140 86 W HN 0.147 nan 8.180 nan 0.000 0.523 87 L N -0.310 120.943 121.223 0.050 0.000 2.081 87 L HA -0.222 4.140 4.340 0.036 0.000 0.212 87 L C 1.973 178.662 176.870 -0.301 0.000 1.080 87 L CA 2.095 56.808 54.840 -0.212 0.000 0.754 87 L CB -0.905 40.868 42.059 -0.476 0.000 0.893 87 L HN -0.154 nan 8.230 nan 0.000 0.433 88 F N -1.697 118.305 119.950 0.087 0.000 2.678 88 F HA 0.107 4.656 4.527 0.038 0.000 0.291 88 F C 2.358 178.206 175.800 0.081 0.000 1.123 88 F CA 0.802 58.848 58.000 0.077 0.000 1.395 88 F CB -0.942 38.100 39.000 0.071 0.000 1.121 88 F HN 0.147 nan 8.300 nan 0.000 0.592 89 T N -3.411 111.298 114.554 0.258 0.000 3.009 89 T HA -0.073 4.299 4.350 0.036 0.000 0.258 89 T C 2.005 176.768 174.700 0.104 0.000 1.063 89 T CA 1.271 63.480 62.100 0.182 0.000 1.139 89 T CB -0.914 68.069 68.868 0.191 0.000 0.890 89 T HN 0.275 nan 8.240 nan 0.000 0.471 90 T N 0.491 115.069 114.554 0.039 0.000 2.812 90 T HA 0.065 4.437 4.350 0.036 0.000 0.264 90 T C -0.360 174.446 174.700 0.176 0.000 1.042 90 T CA 0.610 62.711 62.100 0.002 0.000 1.140 90 T CB -1.505 67.183 68.868 -0.299 0.000 0.870 90 T HN 0.313 nan 8.240 nan 0.000 0.445 91 P HA 0.130 nan 4.420 nan 0.000 0.219 91 P C 1.762 179.152 177.300 0.150 0.000 1.150 91 P CA 0.616 63.806 63.100 0.151 0.000 0.814 91 P CB -0.234 31.535 31.700 0.116 0.000 0.787 92 L N -1.000 120.309 121.223 0.143 0.000 2.083 92 L HA -0.126 4.236 4.340 0.036 0.000 0.209 92 L C 2.696 179.627 176.870 0.101 0.000 1.083 92 L CA 1.162 56.078 54.840 0.127 0.000 0.752 92 L CB -0.876 41.262 42.059 0.132 0.000 0.899 92 L HN -0.088 nan 8.230 nan 0.000 0.433 93 L N -0.633 120.630 121.223 0.067 0.000 2.093 93 L HA -0.168 4.194 4.340 0.036 0.000 0.208 93 L C 2.818 179.721 176.870 0.055 0.000 1.085 93 L CA 1.015 55.812 54.840 -0.071 0.000 0.755 93 L CB -0.611 41.370 42.059 -0.129 0.000 0.904 93 L HN 0.238 nan 8.230 nan 0.000 0.435 94 A N -0.197 122.706 122.820 0.139 0.000 1.930 94 A HA -0.190 4.151 4.320 0.036 0.000 0.217 94 A C 2.158 179.882 177.584 0.235 0.000 1.175 94 A CA 1.195 53.328 52.037 0.159 0.000 0.627 94 A CB -0.566 18.520 19.000 0.143 0.000 0.815 94 A HN 0.297 nan 8.150 nan 0.000 0.443 95 L N 0.103 121.440 121.223 0.190 0.000 2.083 95 L HA -0.160 4.202 4.340 0.036 0.000 0.209 95 L C 1.642 178.632 176.870 0.200 0.000 1.083 95 L CA 2.285 57.226 54.840 0.170 0.000 0.752 95 L CB -0.720 41.409 42.059 0.117 0.000 0.899 95 L HN 0.321 nan 8.230 nan 0.000 0.433 96 D N -0.688 119.863 120.400 0.252 0.000 2.097 96 D HA -0.173 4.489 4.640 0.036 0.000 0.195 96 D C 2.298 178.871 176.300 0.454 0.000 0.989 96 D CA 1.470 55.702 54.000 0.387 0.000 0.827 96 D CB -0.115 40.951 40.800 0.444 0.000 0.966 96 D HN 0.346 nan 8.370 nan 0.000 0.456 97 L N 0.210 121.704 121.223 0.452 0.000 2.141 97 L HA -0.098 4.264 4.340 0.036 0.000 0.209 97 L C 2.453 179.530 176.870 0.345 0.000 1.094 97 L CA 0.950 56.092 54.840 0.502 0.000 0.763 97 L CB -0.330 42.097 42.059 0.612 0.000 0.908 97 L HN -0.019 nan 8.230 nan 0.000 0.437 98 A N 0.212 123.233 122.820 0.336 0.000 1.898 98 A HA -0.120 4.222 4.320 0.036 0.000 0.216 98 A C 2.228 179.754 177.584 -0.096 0.000 1.181 98 A CA 1.201 53.252 52.037 0.022 0.000 0.620 98 A CB -0.541 18.581 19.000 0.203 0.000 0.819 98 A HN 0.340 nan 8.150 nan 0.000 0.442 99 L N -0.680 120.574 121.223 0.052 0.000 2.056 99 L HA -0.134 4.227 4.340 0.036 0.000 0.207 99 L C 2.549 179.504 176.870 0.142 0.000 1.078 99 L CA 0.800 55.655 54.840 0.025 0.000 0.749 99 L CB -0.613 41.374 42.059 -0.120 0.000 0.901 99 L HN 0.352 nan 8.230 nan 0.000 0.433 100 L N 0.126 121.514 121.223 0.276 0.000 2.021 100 L HA -0.213 4.149 4.340 0.036 0.000 0.215 100 L C 2.124 178.962 176.870 -0.054 0.000 1.074 100 L CA 1.657 56.594 54.840 0.160 0.000 0.760 100 L CB -0.365 41.759 42.059 0.109 0.000 0.889 100 L HN 0.329 nan 8.230 nan 0.000 0.433 101 V N -4.493 115.272 119.914 -0.248 0.000 3.444 101 V HA 0.178 4.320 4.120 0.036 0.000 0.308 101 V C -0.022 175.871 176.094 -0.334 0.000 1.371 101 V CA -0.033 62.030 62.300 -0.396 0.000 1.141 101 V CB -0.218 31.154 31.823 -0.752 0.000 1.037 101 V HN 0.454 nan 8.190 nan 0.000 0.433 102 D N 0.597 120.872 120.400 -0.209 0.000 2.772 102 D HA -0.141 4.520 4.640 0.036 0.000 0.233 102 D C 0.612 176.764 176.300 -0.246 0.000 1.143 102 D CA 1.160 55.050 54.000 -0.184 0.000 0.700 102 D CB -1.288 39.433 40.800 -0.131 0.000 1.076 102 D HN 1.081 nan 8.370 nan 0.000 0.430 103 A N 0.258 122.869 122.820 -0.348 0.000 2.386 103 A HA 0.371 4.713 4.320 0.036 0.000 0.248 103 A C 0.525 178.023 177.584 -0.143 0.000 1.082 103 A CA -0.221 51.600 52.037 -0.360 0.000 0.789 103 A CB 0.550 19.188 19.000 -0.603 0.000 1.025 103 A HN 0.115 nan 8.150 nan 0.000 0.490 104 D N 0.464 120.822 120.400 -0.070 0.000 2.382 104 D HA 0.052 4.714 4.640 0.036 0.000 0.240 104 D C 1.227 177.537 176.300 0.017 0.000 1.146 104 D CA -0.006 53.984 54.000 -0.016 0.000 0.897 104 D CB 0.702 41.507 40.800 0.009 0.000 1.197 104 D HN 0.680 nan 8.370 nan 0.000 0.432 105 Q N 1.575 121.384 119.800 0.015 0.000 2.084 105 Q HA -0.131 4.230 4.340 0.036 0.000 0.202 105 Q C 1.734 177.765 176.000 0.052 0.000 0.978 105 Q CA 1.774 57.595 55.803 0.030 0.000 0.844 105 Q CB -0.328 28.422 28.738 0.020 0.000 0.898 105 Q HN 0.658 nan 8.270 nan 0.000 0.426 106 G N -0.051 108.780 108.800 0.053 0.000 2.422 106 G HA2 -0.232 3.749 3.960 0.036 0.000 0.218 106 G HA3 -0.232 3.749 3.960 0.036 0.000 0.218 106 G C 1.345 176.306 174.900 0.101 0.000 1.146 106 G CA 1.233 46.373 45.100 0.067 0.000 0.769 106 G HN 0.399 nan 8.290 nan 0.000 0.547 107 T N 1.423 116.048 114.554 0.119 0.000 2.708 107 T HA -0.070 4.301 4.350 0.036 0.000 0.266 107 T C 2.366 177.189 174.700 0.204 0.000 1.037 107 T CA 1.049 63.258 62.100 0.182 0.000 1.146 107 T CB -0.162 68.844 68.868 0.229 0.000 0.865 107 T HN 0.275 nan 8.240 nan 0.000 0.435 108 I N 0.496 121.173 120.570 0.179 0.000 2.394 108 I HA -0.104 4.088 4.170 0.036 0.000 0.251 108 I C 2.275 178.473 176.117 0.136 0.000 1.136 108 I CA 0.711 62.115 61.300 0.175 0.000 1.425 108 I CB -0.316 37.762 38.000 0.130 0.000 1.079 108 I HN 0.164 nan 8.210 nan 0.000 0.425 109 L N 1.159 122.448 121.223 0.110 0.000 2.056 109 L HA -0.076 4.286 4.340 0.036 0.000 0.207 109 L C 2.565 179.494 176.870 0.100 0.000 1.078 109 L CA 2.016 56.909 54.840 0.089 0.000 0.749 109 L CB -0.697 41.403 42.059 0.068 0.000 0.901 109 L HN 0.158 nan 8.230 nan 0.000 0.433 110 A N -0.590 122.305 122.820 0.126 0.000 1.902 110 A HA -0.144 4.197 4.320 0.036 0.000 0.217 110 A C 2.264 179.974 177.584 0.210 0.000 1.181 110 A CA 1.866 53.994 52.037 0.152 0.000 0.623 110 A CB -0.837 18.287 19.000 0.207 0.000 0.818 110 A HN 0.476 nan 8.150 nan 0.000 0.443 111 L N -0.574 120.777 121.223 0.214 0.000 1.976 111 L HA -0.185 4.176 4.340 0.036 0.000 0.209 111 L C 2.584 179.551 176.870 0.163 0.000 1.071 111 L CA 1.452 56.411 54.840 0.198 0.000 0.746 111 L CB -0.631 41.502 42.059 0.123 0.000 0.890 111 L HN 0.251 nan 8.230 nan 0.000 0.432 112 V N 0.197 120.191 119.914 0.133 0.000 2.324 112 V HA -0.283 3.858 4.120 0.036 0.000 0.250 112 V C 2.574 178.717 176.094 0.081 0.000 1.060 112 V CA 2.077 64.441 62.300 0.106 0.000 1.042 112 V CB -1.438 30.442 31.823 0.094 0.000 0.650 112 V HN 0.633 nan 8.190 nan 0.000 0.450 113 G N -0.483 108.362 108.800 0.076 0.000 2.421 113 G HA2 -0.224 3.758 3.960 0.036 0.000 0.216 113 G HA3 -0.224 3.758 3.960 0.036 0.000 0.216 113 G C 1.793 176.714 174.900 0.035 0.000 1.171 113 G CA 1.108 46.234 45.100 0.042 0.000 0.775 113 G HN 0.628 nan 8.290 nan 0.000 0.543 114 A N 0.670 123.530 122.820 0.067 0.000 1.908 114 A HA -0.131 4.211 4.320 0.036 0.000 0.218 114 A C 2.129 179.761 177.584 0.080 0.000 1.181 114 A CA 2.145 54.225 52.037 0.072 0.000 0.627 114 A CB -0.620 18.523 19.000 0.237 0.000 0.818 114 A HN 0.370 nan 8.150 nan 0.000 0.445 115 D N -0.530 119.931 120.400 0.102 0.000 2.144 115 D HA -0.104 4.558 4.640 0.036 0.000 0.199 115 D C 2.057 178.371 176.300 0.024 0.000 0.984 115 D CA 1.486 55.533 54.000 0.079 0.000 0.834 115 D CB -0.308 40.556 40.800 0.106 0.000 0.955 115 D HN 0.379 nan 8.370 nan 0.000 0.465 116 G N 1.081 109.890 108.800 0.015 0.000 2.421 116 G HA2 -0.202 3.780 3.960 0.036 0.000 0.216 116 G HA3 -0.202 3.780 3.960 0.036 0.000 0.216 116 G C 1.966 176.859 174.900 -0.013 0.000 1.171 116 G CA 0.461 45.552 45.100 -0.016 0.000 0.775 116 G HN 0.320 nan 8.290 nan 0.000 0.543 117 I N 0.458 121.027 120.570 -0.003 0.000 2.208 117 I HA -0.227 3.965 4.170 0.036 0.000 0.245 117 I C 2.798 178.916 176.117 0.002 0.000 1.097 117 I CA 1.509 62.808 61.300 -0.001 0.000 1.363 117 I CB -0.219 37.777 38.000 -0.006 0.000 1.051 117 I HN 0.254 nan 8.210 nan 0.000 0.413 118 M N 0.730 120.330 119.600 -0.000 0.000 2.080 118 M HA -0.232 4.270 4.480 0.036 0.000 0.260 118 M C 2.206 178.506 176.300 -0.000 0.000 1.068 118 M CA 2.016 57.304 55.300 -0.019 0.000 1.109 118 M CB 0.032 32.613 32.600 -0.030 0.000 1.342 118 M HN 0.092 nan 8.290 nan 0.000 0.405 119 I N 0.220 120.803 120.570 0.022 0.000 2.353 119 I HA -0.085 4.107 4.170 0.036 0.000 0.248 119 I C 2.650 178.824 176.117 0.096 0.000 1.119 119 I CA 1.433 62.803 61.300 0.117 0.000 1.417 119 I CB -2.160 35.894 38.000 0.089 0.000 1.078 119 I HN 0.428 nan 8.210 nan 0.000 0.421 120 G N 1.100 109.903 108.800 0.005 0.000 2.404 120 G HA2 -0.243 3.739 3.960 0.036 0.000 0.215 120 G HA3 -0.243 3.739 3.960 0.036 0.000 0.215 120 G C 1.700 176.529 174.900 -0.118 0.000 1.174 120 G CA 1.511 46.576 45.100 -0.059 0.000 0.780 120 G HN 0.464 nan 8.290 nan 0.000 0.537 121 T N -1.271 113.253 114.554 -0.051 0.000 2.951 121 T HA 0.130 4.501 4.350 0.036 0.000 0.268 121 T C 2.418 177.097 174.700 -0.035 0.000 1.073 121 T CA 1.400 63.492 62.100 -0.014 0.000 1.134 121 T CB -0.339 68.655 68.868 0.210 0.000 0.884 121 T HN 0.218 nan 8.240 nan 0.000 0.479 122 G N 1.659 110.448 108.800 -0.018 0.000 2.418 122 G HA2 -0.085 3.896 3.960 0.036 0.000 0.217 122 G HA3 -0.085 3.896 3.960 0.036 0.000 0.217 122 G C 1.426 176.274 174.900 -0.087 0.000 1.158 122 G CA 0.921 46.032 45.100 0.018 0.000 0.771 122 G HN 0.464 nan 8.290 nan 0.000 0.545 123 L N 0.791 121.790 121.223 -0.374 0.000 2.093 123 L HA 0.080 4.442 4.340 0.036 0.000 0.208 123 L C 2.851 179.450 176.870 -0.452 0.000 1.085 123 L CA 1.260 55.633 54.840 -0.778 0.000 0.755 123 L CB -0.467 41.234 42.059 -0.596 0.000 0.904 123 L HN 0.075 nan 8.230 nan 0.000 0.435 124 V N 0.080 119.723 119.914 -0.453 0.000 2.358 124 V HA -0.183 3.959 4.120 0.036 0.000 0.246 124 V C 2.617 178.390 176.094 -0.534 0.000 1.047 124 V CA 1.734 63.654 62.300 -0.634 0.000 1.035 124 V CB -1.517 29.598 31.823 -1.180 0.000 0.658 124 V HN 0.615 nan 8.190 nan 0.000 0.452 125 G N -0.409 108.205 108.800 -0.310 0.000 2.442 125 G HA2 -0.221 3.761 3.960 0.036 0.000 0.219 125 G HA3 -0.221 3.761 3.960 0.036 0.000 0.219 125 G C 1.738 176.837 174.900 0.331 0.000 1.141 125 G CA 1.036 46.223 45.100 0.146 0.000 0.763 125 G HN 0.611 nan 8.290 nan 0.000 0.554 126 A N 0.282 123.294 122.820 0.319 0.000 1.933 126 A HA 0.179 4.521 4.320 0.036 0.000 0.218 126 A C 2.249 179.841 177.584 0.014 0.000 1.175 126 A CA 1.093 53.274 52.037 0.240 0.000 0.628 126 A CB -0.219 18.913 19.000 0.220 0.000 0.814 126 A HN 0.371 nan 8.150 nan 0.000 0.444 127 L N -0.612 120.574 121.223 -0.061 0.000 2.585 127 L HA 0.085 4.447 4.340 0.036 0.000 0.226 127 L C 0.267 177.109 176.870 -0.048 0.000 1.113 127 L CA -0.199 54.597 54.840 -0.075 0.000 0.876 127 L CB -0.109 41.858 42.059 -0.154 0.000 1.072 127 L HN 0.082 nan 8.230 nan 0.000 0.468 128 T N 0.511 115.046 114.554 -0.031 0.000 2.901 128 T HA 0.049 4.421 4.350 0.036 0.000 0.301 128 T C 1.107 175.836 174.700 0.048 0.000 1.012 128 T CA 0.118 62.251 62.100 0.055 0.000 1.135 128 T CB 1.225 70.220 68.868 0.211 0.000 0.936 128 T HN 0.179 nan 8.240 nan 0.000 0.539 129 K N 1.344 121.803 120.400 0.099 0.000 2.379 129 K HA 0.154 4.495 4.320 0.036 0.000 0.194 129 K C 0.166 176.835 176.600 0.115 0.000 1.031 129 K CA 0.160 56.517 56.287 0.116 0.000 1.037 129 K CB 0.541 33.096 32.500 0.092 0.000 0.824 129 K HN 0.302 nan 8.250 nan 0.000 0.516 130 V N 2.420 122.399 119.914 0.108 0.000 2.348 130 V HA -0.008 4.133 4.120 0.036 0.000 0.270 130 V C 0.720 176.878 176.094 0.108 0.000 1.037 130 V CA -0.434 61.883 62.300 0.029 0.000 0.872 130 V CB 0.514 32.208 31.823 -0.215 0.000 1.002 130 V HN 0.181 nan 8.190 nan 0.000 0.464 131 Y N 3.935 124.254 120.300 0.032 0.000 2.030 131 Y HA -0.312 4.261 4.550 0.040 0.000 0.272 131 Y C 2.719 178.705 175.900 0.143 0.000 1.185 131 Y CA 2.323 60.461 58.100 0.064 0.000 1.120 131 Y CB -0.536 38.029 38.460 0.174 0.000 0.955 131 Y HN 0.665 nan 8.280 nan 0.000 0.495 132 S N -0.905 114.980 115.700 0.309 0.000 2.370 132 S HA -0.226 4.266 4.470 0.036 0.000 0.226 132 S C 1.967 176.837 174.600 0.451 0.000 1.033 132 S CA 1.573 59.956 58.200 0.305 0.000 1.011 132 S CB -0.603 62.662 63.200 0.108 0.000 0.852 132 S HN 0.499 nan 8.310 nan 0.000 0.457 133 Y N 1.771 122.201 120.300 0.217 0.000 2.421 133 Y HA 0.149 4.719 4.550 0.033 0.000 0.292 133 Y C 2.435 178.477 175.900 0.236 0.000 1.136 133 Y CA 0.262 58.460 58.100 0.163 0.000 1.255 133 Y CB -0.822 37.743 38.460 0.175 0.000 0.991 133 Y HN 0.294 nan 8.280 nan 0.000 0.552 134 R N -0.891 119.833 120.500 0.372 0.000 2.091 134 R HA -0.167 4.195 4.340 0.036 0.000 0.238 134 R C 1.824 178.259 176.300 0.226 0.000 1.136 134 R CA 1.724 57.973 56.100 0.248 0.000 0.959 134 R CB -0.614 29.626 30.300 -0.101 0.000 0.856 134 R HN 0.234 nan 8.270 nan 0.000 0.437 135 F N -0.283 119.899 119.950 0.387 0.000 2.502 135 F HA -0.075 4.477 4.527 0.042 0.000 0.298 135 F C 2.150 178.137 175.800 0.312 0.000 1.111 135 F CA 0.479 58.685 58.000 0.343 0.000 1.445 135 F CB -0.206 38.898 39.000 0.172 0.000 1.081 135 F HN -0.204 nan 8.300 nan 0.000 0.558 136 V N -1.684 118.409 119.914 0.299 0.000 2.379 136 V HA -0.260 3.882 4.120 0.036 0.000 0.245 136 V C 1.911 177.943 176.094 -0.103 0.000 1.044 136 V CA 1.447 63.760 62.300 0.022 0.000 1.036 136 V CB -0.660 31.024 31.823 -0.232 0.000 0.664 136 V HN 0.410 nan 8.190 nan 0.000 0.453 137 W N -1.315 120.050 121.300 0.108 0.000 2.436 137 W HA -0.111 4.572 4.660 0.038 0.000 0.284 137 W C 2.384 178.878 176.519 -0.041 0.000 1.225 137 W CA 0.701 58.054 57.345 0.014 0.000 1.271 137 W CB -0.363 29.101 29.460 0.008 0.000 1.114 137 W HN 0.380 nan 8.180 nan 0.000 0.559 138 W N 1.140 122.429 121.300 -0.019 0.000 2.388 138 W HA -0.142 4.522 4.660 0.005 0.000 0.294 138 W C 2.269 178.732 176.519 -0.093 0.000 1.212 138 W CA 2.687 59.873 57.345 -0.265 0.000 1.271 138 W CB -0.579 28.685 29.460 -0.327 0.000 1.126 138 W HN -0.151 nan 8.180 nan 0.000 0.535 139 A N 0.660 123.520 122.820 0.067 0.000 1.873 139 A HA -0.162 4.180 4.320 0.036 0.000 0.215 139 A C 2.026 179.478 177.584 -0.219 0.000 1.186 139 A CA 2.028 53.986 52.037 -0.132 0.000 0.616 139 A CB -1.019 18.061 19.000 0.132 0.000 0.823 139 A HN 0.384 nan 8.150 nan 0.000 0.442 140 I N -0.811 119.687 120.570 -0.119 0.000 2.226 140 I HA -0.202 3.990 4.170 0.036 0.000 0.245 140 I C 2.789 178.834 176.117 -0.120 0.000 1.100 140 I CA 1.482 62.721 61.300 -0.102 0.000 1.374 140 I CB -0.480 37.482 38.000 -0.063 0.000 1.057 140 I HN 0.396 nan 8.210 nan 0.000 0.413 141 S N 0.052 115.667 115.700 -0.142 0.000 2.359 141 S HA -0.250 4.242 4.470 0.036 0.000 0.224 141 S C 2.180 176.635 174.600 -0.242 0.000 1.035 141 S CA 2.419 60.521 58.200 -0.164 0.000 1.018 141 S CB -0.403 62.679 63.200 -0.196 0.000 0.876 141 S HN 0.486 nan 8.310 nan 0.000 0.448 142 T N 0.441 114.733 114.554 -0.437 0.000 2.995 142 T HA 0.163 4.535 4.350 0.036 0.000 0.269 142 T C 1.654 176.213 174.700 -0.235 0.000 1.091 142 T CA 1.348 63.188 62.100 -0.434 0.000 1.128 142 T CB -0.479 67.910 68.868 -0.797 0.000 0.891 142 T HN 0.451 nan 8.240 nan 0.000 0.492 143 A N 0.718 123.422 122.820 -0.194 0.000 1.897 143 A HA 0.402 4.744 4.320 0.036 0.000 0.215 143 A C 2.694 180.265 177.584 -0.022 0.000 1.181 143 A CA 1.535 53.514 52.037 -0.095 0.000 0.620 143 A CB -1.144 17.800 19.000 -0.093 0.000 0.821 143 A HN 0.602 nan 8.150 nan 0.000 0.443 144 A N -0.836 121.967 122.820 -0.028 0.000 1.933 144 A HA -0.110 4.231 4.320 0.036 0.000 0.218 144 A C 2.209 179.861 177.584 0.115 0.000 1.175 144 A CA 1.827 53.886 52.037 0.038 0.000 0.628 144 A CB -0.500 18.502 19.000 0.003 0.000 0.814 144 A HN 0.483 nan 8.150 nan 0.000 0.444 145 M N -0.323 119.306 119.600 0.048 0.000 2.117 145 M HA -0.076 4.426 4.480 0.036 0.000 0.262 145 M C 1.988 178.351 176.300 0.106 0.000 1.065 145 M CA 1.605 56.958 55.300 0.087 0.000 1.114 145 M CB -0.655 31.952 32.600 0.013 0.000 1.361 145 M HN 0.450 nan 8.290 nan 0.000 0.408 146 L N -1.108 120.157 121.223 0.070 0.000 2.093 146 L HA -0.240 4.122 4.340 0.036 0.000 0.208 146 L C 2.530 179.471 176.870 0.119 0.000 1.085 146 L CA 1.219 56.106 54.840 0.079 0.000 0.755 146 L CB -1.035 41.053 42.059 0.049 0.000 0.904 146 L HN 0.298 nan 8.230 nan 0.000 0.435 147 Y N 0.883 121.199 120.300 0.027 0.000 2.145 147 Y HA -0.259 4.311 4.550 0.033 0.000 0.286 147 Y C 2.349 178.298 175.900 0.081 0.000 1.145 147 Y CA 1.497 59.615 58.100 0.029 0.000 1.148 147 Y CB -0.221 38.232 38.460 -0.012 0.000 0.981 147 Y HN 0.006 nan 8.280 nan 0.000 0.507 148 I N -0.111 120.434 120.570 -0.042 0.000 2.226 148 I HA -0.338 3.853 4.170 0.036 0.000 0.245 148 I C 2.306 178.306 176.117 -0.195 0.000 1.100 148 I CA 1.415 62.632 61.300 -0.139 0.000 1.374 148 I CB -0.399 37.640 38.000 0.066 0.000 1.057 148 I HN 0.294 nan 8.210 nan 0.000 0.413 149 L N -0.828 120.347 121.223 -0.081 0.000 2.156 149 L HA -0.225 4.137 4.340 0.036 0.000 0.208 149 L C 2.630 179.508 176.870 0.013 0.000 1.095 149 L CA 1.288 56.080 54.840 -0.080 0.000 0.770 149 L CB -0.708 41.331 42.059 -0.033 0.000 0.914 149 L HN 0.273 nan 8.230 nan 0.000 0.439 150 Y N 0.328 120.596 120.300 -0.053 0.000 2.200 150 Y HA -0.210 4.359 4.550 0.032 0.000 0.290 150 Y C 2.406 178.357 175.900 0.085 0.000 1.137 150 Y CA 1.448 59.610 58.100 0.103 0.000 1.163 150 Y CB -0.009 38.472 38.460 0.035 0.000 0.988 150 Y HN -0.177 nan 8.280 nan 0.000 0.518 151 V N 0.554 120.480 119.914 0.020 0.000 2.358 151 V HA -0.312 3.830 4.120 0.036 0.000 0.246 151 V C 2.308 178.273 176.094 -0.214 0.000 1.047 151 V CA 1.972 64.204 62.300 -0.114 0.000 1.035 151 V CB -0.634 30.969 31.823 -0.368 0.000 0.658 151 V HN 0.447 nan 8.190 nan 0.000 0.452 152 L N -1.580 119.442 121.223 -0.334 0.000 2.141 152 L HA -0.134 4.228 4.340 0.036 0.000 0.209 152 L C 2.270 179.183 176.870 0.071 0.000 1.094 152 L CA 1.654 56.308 54.840 -0.310 0.000 0.763 152 L CB -0.489 41.392 42.059 -0.297 0.000 0.908 152 L HN 0.343 nan 8.230 nan 0.000 0.437 153 F N -0.260 119.593 119.950 -0.163 0.000 2.147 153 F HA -0.112 4.442 4.527 0.044 0.000 0.291 153 F C 2.128 177.709 175.800 -0.365 0.000 1.093 153 F CA 1.267 59.107 58.000 -0.267 0.000 1.263 153 F CB -0.027 38.740 39.000 -0.389 0.000 1.036 153 F HN -0.184 nan 8.300 nan 0.000 0.481 154 F N 0.236 120.062 119.950 -0.208 0.000 2.147 154 F HA 0.125 4.671 4.527 0.031 0.000 0.291 154 F C 2.588 178.309 175.800 -0.132 0.000 1.093 154 F CA 1.361 59.178 58.000 -0.304 0.000 1.263 154 F CB -1.304 37.383 39.000 -0.521 0.000 1.036 154 F HN 0.010 nan 8.300 nan 0.000 0.481 155 G N -0.331 108.554 108.800 0.143 0.000 2.434 155 G HA2 -0.222 3.760 3.960 0.036 0.000 0.214 155 G HA3 -0.222 3.760 3.960 0.036 0.000 0.214 155 G C 1.518 176.565 174.900 0.245 0.000 1.202 155 G CA 0.561 45.778 45.100 0.194 0.000 0.788 155 G HN 0.168 nan 8.290 nan 0.000 0.539 156 F N 1.702 121.614 119.950 -0.063 0.000 2.234 156 F HA 0.020 4.570 4.527 0.039 0.000 0.299 156 F C 3.040 178.652 175.800 -0.313 0.000 1.087 156 F CA 1.242 59.116 58.000 -0.210 0.000 1.340 156 F CB -0.926 37.979 39.000 -0.158 0.000 1.031 156 F HN 0.062 nan 8.300 nan 0.000 0.500 157 T N -1.149 113.478 114.554 0.122 0.000 2.821 157 T HA -0.128 4.244 4.350 0.036 0.000 0.267 157 T C 2.297 176.965 174.700 -0.054 0.000 1.046 157 T CA 1.518 63.676 62.100 0.097 0.000 1.139 157 T CB -0.288 68.534 68.868 -0.076 0.000 0.871 157 T HN 0.150 nan 8.240 nan 0.000 0.454 158 S N 1.185 116.850 115.700 -0.058 0.000 2.355 158 S HA -0.060 4.432 4.470 0.036 0.000 0.222 158 S C 2.141 176.690 174.600 -0.086 0.000 1.031 158 S CA 0.807 58.974 58.200 -0.055 0.000 0.993 158 S CB -0.119 63.072 63.200 -0.014 0.000 0.859 158 S HN 0.366 nan 8.310 nan 0.000 0.453 159 K N 1.919 122.242 120.400 -0.127 0.000 2.097 159 K HA 0.079 4.420 4.320 0.036 0.000 0.206 159 K C 2.261 178.732 176.600 -0.215 0.000 1.049 159 K CA 1.153 57.329 56.287 -0.185 0.000 0.933 159 K CB -0.738 31.588 32.500 -0.290 0.000 0.717 159 K HN 0.375 nan 8.250 nan 0.000 0.442 160 A N 1.689 124.345 122.820 -0.274 0.000 2.019 160 A HA -0.168 4.174 4.320 0.036 0.000 0.219 160 A C 1.949 179.467 177.584 -0.108 0.000 1.164 160 A CA 1.347 53.241 52.037 -0.238 0.000 0.644 160 A CB -0.228 18.629 19.000 -0.239 0.000 0.805 160 A HN 0.158 nan 8.150 nan 0.000 0.449 161 E N 0.395 120.544 120.200 -0.085 0.000 2.153 161 E HA -0.123 4.248 4.350 0.036 0.000 0.194 161 E C 2.252 178.819 176.600 -0.055 0.000 0.988 161 E CA 1.506 57.873 56.400 -0.056 0.000 0.811 161 E CB -0.361 29.309 29.700 -0.050 0.000 0.746 161 E HN 0.767 nan 8.360 nan 0.000 0.466 162 S N -0.997 114.662 115.700 -0.069 0.000 2.556 162 S HA 0.144 4.636 4.470 0.036 0.000 0.216 162 S C 0.950 175.517 174.600 -0.055 0.000 0.970 162 S CA -0.268 57.898 58.200 -0.058 0.000 0.912 162 S CB 0.175 63.338 63.200 -0.062 0.000 0.790 162 S HN -0.082 nan 8.310 nan 0.000 0.504 163 M N 2.354 121.916 119.600 -0.062 0.000 2.369 163 M HA 0.420 4.922 4.480 0.036 0.000 0.291 163 M C 0.624 176.904 176.300 -0.034 0.000 1.178 163 M CA -0.606 54.663 55.300 -0.051 0.000 0.996 163 M CB 0.584 33.146 32.600 -0.063 0.000 1.472 163 M HN 0.354 nan 8.290 nan 0.000 0.496 164 R N 1.927 122.412 120.500 -0.025 0.000 2.774 164 R HA 0.157 4.518 4.340 0.036 0.000 0.269 164 R C -1.837 174.452 176.300 -0.019 0.000 1.068 164 R CA -0.699 55.389 56.100 -0.019 0.000 1.180 164 R CB -0.144 30.148 30.300 -0.015 0.000 1.077 164 R HN 0.324 nan 8.270 nan 0.000 0.513 165 P HA -0.212 nan 4.420 nan 0.000 0.216 165 P C 0.854 178.144 177.300 -0.018 0.000 1.153 165 P CA 1.536 64.625 63.100 -0.018 0.000 0.848 165 P CB 0.076 31.765 31.700 -0.019 0.000 0.787 166 E N 0.568 120.755 120.200 -0.022 0.000 2.110 166 E HA -0.123 4.249 4.350 0.036 0.000 0.193 166 E C 1.842 178.427 176.600 -0.025 0.000 0.988 166 E CA 1.340 57.724 56.400 -0.027 0.000 0.804 166 E CB -1.184 28.496 29.700 -0.034 0.000 0.745 166 E HN -0.010 nan 8.360 nan 0.000 0.458 167 V N 0.850 120.753 119.914 -0.018 0.000 2.379 167 V HA -0.125 4.017 4.120 0.036 0.000 0.245 167 V C 2.442 178.548 176.094 0.020 0.000 1.044 167 V CA 1.606 63.897 62.300 -0.015 0.000 1.036 167 V CB -0.854 30.958 31.823 -0.019 0.000 0.664 167 V HN 0.492 nan 8.190 nan 0.000 0.453 168 A N -0.405 122.428 122.820 0.021 0.000 1.933 168 A HA -0.223 4.119 4.320 0.036 0.000 0.218 168 A C 2.561 180.196 177.584 0.085 0.000 1.175 168 A CA 2.130 54.208 52.037 0.069 0.000 0.628 168 A CB -0.722 18.294 19.000 0.027 0.000 0.814 168 A HN 0.496 nan 8.150 nan 0.000 0.444 169 S N -0.923 114.787 115.700 0.017 0.000 2.368 169 S HA -0.142 4.350 4.470 0.036 0.000 0.225 169 S C 2.025 176.596 174.600 -0.049 0.000 1.030 169 S CA 2.247 60.435 58.200 -0.020 0.000 0.999 169 S CB -0.589 62.592 63.200 -0.031 0.000 0.844 169 S HN 0.586 nan 8.310 nan 0.000 0.459 170 T N 1.411 115.941 114.554 -0.040 0.000 2.777 170 T HA 0.001 4.372 4.350 0.036 0.000 0.266 170 T C 1.333 175.979 174.700 -0.091 0.000 1.040 170 T CA 1.336 63.386 62.100 -0.084 0.000 1.141 170 T CB -0.523 68.288 68.868 -0.095 0.000 0.868 170 T HN 0.554 nan 8.240 nan 0.000 0.444 171 F N 2.081 121.961 119.950 -0.116 0.000 2.134 171 F HA 0.002 4.551 4.527 0.036 0.000 0.299 171 F C 2.094 177.848 175.800 -0.076 0.000 1.097 171 F CA 1.181 59.127 58.000 -0.089 0.000 1.264 171 F CB -0.245 38.723 39.000 -0.053 0.000 1.001 171 F HN -0.045 nan 8.300 nan 0.000 0.479 172 K N -0.124 120.036 120.400 -0.401 0.000 2.097 172 K HA -0.113 4.229 4.320 0.036 0.000 0.206 172 K C 2.034 178.417 176.600 -0.362 0.000 1.049 172 K CA 1.498 57.524 56.287 -0.435 0.000 0.933 172 K CB -0.344 32.040 32.500 -0.194 0.000 0.717 172 K HN 0.208 nan 8.250 nan 0.000 0.442 173 V N 1.436 121.189 119.914 -0.268 0.000 2.270 173 V HA -0.243 3.899 4.120 0.036 0.000 0.245 173 V C 2.144 178.080 176.094 -0.262 0.000 1.043 173 V CA 1.628 63.800 62.300 -0.214 0.000 1.014 173 V CB -0.376 31.345 31.823 -0.170 0.000 0.645 173 V HN 0.279 nan 8.190 nan 0.000 0.447 174 L N -0.005 121.009 121.223 -0.348 0.000 2.083 174 L HA -0.172 4.190 4.340 0.036 0.000 0.209 174 L C 2.773 179.467 176.870 -0.293 0.000 1.083 174 L CA 1.810 56.412 54.840 -0.397 0.000 0.752 174 L CB -0.744 40.989 42.059 -0.545 0.000 0.899 174 L HN 0.326 nan 8.230 nan 0.000 0.433 175 R N 0.653 120.842 120.500 -0.518 0.000 2.081 175 R HA -0.171 4.191 4.340 0.036 0.000 0.235 175 R C 1.867 178.010 176.300 -0.262 0.000 1.131 175 R CA 1.826 57.632 56.100 -0.491 0.000 0.960 175 R CB -0.287 29.493 30.300 -0.866 0.000 0.856 175 R HN 0.392 nan 8.270 nan 0.000 0.436 176 N N 0.557 119.121 118.700 -0.225 0.000 2.142 176 N HA -0.108 4.654 4.740 0.036 0.000 0.186 176 N C 1.904 177.367 175.510 -0.079 0.000 1.023 176 N CA 1.248 54.224 53.050 -0.123 0.000 0.852 176 N CB -0.469 37.956 38.487 -0.102 0.000 0.998 176 N HN 0.021 nan 8.380 nan 0.000 0.424 177 V N 1.271 121.144 119.914 -0.068 0.000 2.287 177 V HA -0.248 3.894 4.120 0.036 0.000 0.248 177 V C 2.133 178.270 176.094 0.072 0.000 1.053 177 V CA 1.953 64.264 62.300 0.019 0.000 1.027 177 V CB -0.954 30.892 31.823 0.039 0.000 0.646 177 V HN 0.382 nan 8.190 nan 0.000 0.447 178 T N -0.333 114.230 114.554 0.016 0.000 2.708 178 T HA -0.168 4.203 4.350 0.036 0.000 0.266 178 T C 1.921 176.497 174.700 -0.206 0.000 1.037 178 T CA 1.663 63.677 62.100 -0.143 0.000 1.146 178 T CB -0.275 68.361 68.868 -0.386 0.000 0.865 178 T HN 0.282 nan 8.240 nan 0.000 0.435 179 V N 1.196 121.014 119.914 -0.161 0.000 2.295 179 V HA -0.142 4.000 4.120 0.036 0.000 0.246 179 V C 2.677 178.774 176.094 0.005 0.000 1.049 179 V CA 1.360 63.594 62.300 -0.109 0.000 1.024 179 V CB -0.641 31.098 31.823 -0.140 0.000 0.648 179 V HN 0.314 nan 8.190 nan 0.000 0.447 180 V N -0.400 119.526 119.914 0.019 0.000 2.427 180 V HA -0.205 3.937 4.120 0.036 0.000 0.248 180 V C 2.195 178.370 176.094 0.135 0.000 1.051 180 V CA 1.787 64.121 62.300 0.055 0.000 1.048 180 V CB -0.439 31.404 31.823 0.034 0.000 0.666 180 V HN 0.426 nan 8.190 nan 0.000 0.456 181 L N -2.070 119.285 121.223 0.219 0.000 2.068 181 L HA -0.085 4.277 4.340 0.036 0.000 0.204 181 L C 2.472 179.650 176.870 0.514 0.000 1.076 181 L CA 1.430 56.467 54.840 0.328 0.000 0.753 181 L CB -0.581 41.718 42.059 0.400 0.000 0.910 181 L HN 0.353 nan 8.230 nan 0.000 0.439 182 W N 0.698 122.115 121.300 0.196 0.000 2.338 182 W HA -0.207 4.471 4.660 0.031 0.000 0.304 182 W C 3.091 179.726 176.519 0.193 0.000 1.212 182 W CA 1.457 58.902 57.345 0.166 0.000 1.264 182 W CB -1.219 28.226 29.460 -0.025 0.000 1.142 182 W HN 0.264 nan 8.180 nan 0.000 0.512 183 S N -0.306 115.597 115.700 0.339 0.000 2.500 183 S HA 0.004 4.496 4.470 0.036 0.000 0.239 183 S C 1.796 176.520 174.600 0.206 0.000 0.989 183 S CA 1.065 59.393 58.200 0.213 0.000 0.951 183 S CB -0.505 62.770 63.200 0.124 0.000 0.759 183 S HN 0.112 nan 8.310 nan 0.000 0.523 184 A N -0.057 122.895 122.820 0.219 0.000 2.081 184 A HA 0.285 4.627 4.320 0.036 0.000 0.214 184 A C 1.704 179.367 177.584 0.132 0.000 1.158 184 A CA 0.264 52.374 52.037 0.122 0.000 0.724 184 A CB -0.725 18.288 19.000 0.021 0.000 0.826 184 A HN 0.535 nan 8.150 nan 0.000 0.463 185 Y N 1.065 121.450 120.300 0.142 0.000 2.145 185 Y HA -0.134 4.435 4.550 0.033 0.000 0.286 185 Y C 0.020 176.122 175.900 0.338 0.000 1.145 185 Y CA 2.187 60.426 58.100 0.232 0.000 1.148 185 Y CB -1.377 37.062 38.460 -0.035 0.000 0.981 185 Y HN 0.320 nan 8.280 nan 0.000 0.507 186 P HA -0.148 nan 4.420 nan 0.000 0.216 186 P C 1.752 179.483 177.300 0.719 0.000 1.150 186 P CA 1.751 65.168 63.100 0.528 0.000 0.837 186 P CB -0.043 31.790 31.700 0.222 0.000 0.786 187 V N 0.264 120.454 119.914 0.460 0.000 2.358 187 V HA -0.176 3.966 4.120 0.036 0.000 0.246 187 V C 2.877 179.131 176.094 0.266 0.000 1.047 187 V CA 1.576 64.084 62.300 0.346 0.000 1.035 187 V CB -1.141 30.804 31.823 0.204 0.000 0.658 187 V HN -0.062 nan 8.190 nan 0.000 0.452 188 V N -1.265 118.764 119.914 0.192 0.000 2.343 188 V HA -0.302 3.839 4.120 0.036 0.000 0.247 188 V C 1.989 178.207 176.094 0.206 0.000 1.051 188 V CA 2.403 64.705 62.300 0.004 0.000 1.036 188 V CB -0.713 30.859 31.823 -0.419 0.000 0.654 188 V HN 0.777 nan 8.190 nan 0.000 0.451 189 W N 0.021 121.510 121.300 0.315 0.000 2.381 189 W HA -0.191 4.490 4.660 0.034 0.000 0.301 189 W C 2.227 178.882 176.519 0.226 0.000 1.205 189 W CA 1.563 59.162 57.345 0.423 0.000 1.285 189 W CB -0.147 29.683 29.460 0.616 0.000 1.133 189 W HN 0.196 nan 8.180 nan 0.000 0.521 190 L N 1.596 123.177 121.223 0.597 0.000 2.012 190 L HA -0.185 4.177 4.340 0.036 0.000 0.210 190 L C 2.246 179.225 176.870 0.181 0.000 1.073 190 L CA 2.466 57.465 54.840 0.266 0.000 0.748 190 L CB -1.036 41.031 42.059 0.013 0.000 0.891 190 L HN 0.302 nan 8.230 nan 0.000 0.431 191 I N -3.606 117.042 120.570 0.131 0.000 3.793 191 I HA 0.325 4.517 4.170 0.036 0.000 0.315 191 I C 1.186 177.335 176.117 0.053 0.000 1.275 191 I CA 0.276 61.620 61.300 0.075 0.000 1.214 191 I CB -0.926 37.098 38.000 0.040 0.000 1.018 191 I HN 0.169 nan 8.210 nan 0.000 0.439 192 G N 1.415 110.240 108.800 0.042 0.000 2.641 192 G HA2 0.214 4.195 3.960 0.036 0.000 0.239 192 G HA3 0.214 4.195 3.960 0.036 0.000 0.239 192 G C 1.007 175.907 174.900 -0.001 0.000 1.402 192 G CA 0.365 45.470 45.100 0.007 0.000 1.046 192 G HN 0.292 nan 8.290 nan 0.000 0.565 193 S N -0.658 115.045 115.700 0.005 0.000 2.400 193 S HA -0.128 4.364 4.470 0.036 0.000 0.232 193 S C 1.750 176.316 174.600 -0.056 0.000 1.025 193 S CA 2.103 60.314 58.200 0.019 0.000 0.993 193 S CB -0.250 62.990 63.200 0.066 0.000 0.808 193 S HN 0.522 nan 8.310 nan 0.000 0.478 194 E N 1.507 121.495 120.200 -0.353 0.000 2.230 194 E HA 0.293 4.665 4.350 0.036 0.000 0.192 194 E C 1.655 177.652 176.600 -1.005 0.000 0.987 194 E CA 0.728 56.620 56.400 -0.847 0.000 0.841 194 E CB -0.498 28.144 29.700 -1.763 0.000 0.783 194 E HN 0.616 nan 8.360 nan 0.000 0.481 195 G N 0.180 108.641 108.800 -0.566 0.000 3.387 195 G HA2 0.333 4.315 3.960 0.036 0.000 0.195 195 G HA3 0.333 4.315 3.960 0.036 0.000 0.195 195 G C 1.190 176.277 174.900 0.311 0.000 1.853 195 G CA 0.030 45.049 45.100 -0.135 0.000 0.879 195 G HN 0.203 nan 8.290 nan 0.000 0.651 196 A N -0.797 122.244 122.820 0.369 0.000 2.131 196 A HA 0.313 4.655 4.320 0.036 0.000 0.220 196 A C 2.110 179.846 177.584 0.253 0.000 1.158 196 A CA 1.962 54.184 52.037 0.307 0.000 0.665 196 A CB -1.055 18.030 19.000 0.141 0.000 0.795 196 A HN 2.271 nan 8.150 nan 0.000 0.460 197 G N -1.374 107.539 108.800 0.188 0.000 2.221 197 G HA2 -0.292 3.690 3.960 0.036 0.000 0.265 197 G HA3 -0.292 3.690 3.960 0.036 0.000 0.265 197 G C 0.623 175.576 174.900 0.088 0.000 1.041 197 G CA 0.662 45.843 45.100 0.135 0.000 0.807 197 G HN 0.506 nan 8.290 nan 0.000 0.502 198 I N -0.803 119.809 120.570 0.070 0.000 2.385 198 I HA 0.046 4.238 4.170 0.036 0.000 0.244 198 I C 1.472 177.604 176.117 0.025 0.000 1.089 198 I CA 0.475 61.800 61.300 0.042 0.000 1.410 198 I CB -0.128 37.891 38.000 0.032 0.000 1.117 198 I HN 0.063 nan 8.210 nan 0.000 0.429 199 V N 4.108 124.031 119.914 0.016 0.000 2.530 199 V HA 0.146 4.287 4.120 0.036 0.000 0.282 199 V C -1.983 174.118 176.094 0.010 0.000 1.048 199 V CA -1.333 60.965 62.300 -0.002 0.000 0.997 199 V CB 0.321 32.124 31.823 -0.034 0.000 0.987 199 V HN 0.137 nan 8.190 nan 0.000 0.477 200 P HA 0.094 nan 4.420 nan 0.000 0.275 200 P C 0.780 178.109 177.300 0.050 0.000 1.228 200 P CA -0.459 62.662 63.100 0.035 0.000 0.786 200 P CB 1.316 33.039 31.700 0.038 0.000 0.927 201 L N 3.729 124.999 121.223 0.079 0.000 2.064 201 L HA -0.318 4.044 4.340 0.036 0.000 0.216 201 L C 1.981 178.943 176.870 0.154 0.000 1.077 201 L CA 2.611 57.530 54.840 0.130 0.000 0.766 201 L CB -1.542 40.612 42.059 0.159 0.000 0.890 201 L HN 0.461 nan 8.230 nan 0.000 0.435 202 N N -0.386 118.404 118.700 0.151 0.000 2.043 202 N HA -0.236 4.526 4.740 0.036 0.000 0.193 202 N C 1.723 177.328 175.510 0.158 0.000 1.037 202 N CA 2.276 55.456 53.050 0.215 0.000 0.851 202 N CB -0.945 37.661 38.487 0.199 0.000 1.027 202 N HN 0.322 nan 8.380 nan 0.000 0.422 203 I N 1.182 121.779 120.570 0.044 0.000 2.252 203 I HA -0.140 4.051 4.170 0.036 0.000 0.245 203 I C 2.453 178.478 176.117 -0.152 0.000 1.102 203 I CA 1.017 62.265 61.300 -0.088 0.000 1.385 203 I CB -1.315 36.644 38.000 -0.068 0.000 1.064 203 I HN 0.421 nan 8.210 nan 0.000 0.414 204 E N 0.638 120.789 120.200 -0.081 0.000 2.118 204 E HA -0.216 4.156 4.350 0.036 0.000 0.195 204 E C 1.972 178.533 176.600 -0.065 0.000 0.992 204 E CA 1.960 58.280 56.400 -0.132 0.000 0.804 204 E CB 0.099 29.777 29.700 -0.036 0.000 0.741 204 E HN 0.383 nan 8.360 nan 0.000 0.458 205 T N 1.335 115.928 114.554 0.066 0.000 2.821 205 T HA -0.137 4.235 4.350 0.036 0.000 0.267 205 T C 1.721 176.449 174.700 0.047 0.000 1.046 205 T CA 1.080 63.276 62.100 0.160 0.000 1.139 205 T CB -0.236 68.766 68.868 0.224 0.000 0.871 205 T HN 0.185 nan 8.240 nan 0.000 0.454 206 L N 1.033 122.076 121.223 -0.299 0.000 2.046 206 L HA 0.070 4.432 4.340 0.036 0.000 0.208 206 L C 2.059 178.714 176.870 -0.358 0.000 1.077 206 L CA 1.594 56.018 54.840 -0.695 0.000 0.747 206 L CB -0.752 40.521 42.059 -1.309 0.000 0.896 206 L HN 0.228 nan 8.230 nan 0.000 0.432 207 L N -1.672 119.375 121.223 -0.294 0.000 2.046 207 L HA -0.185 4.177 4.340 0.036 0.000 0.208 207 L C 2.414 179.198 176.870 -0.143 0.000 1.077 207 L CA 1.100 55.780 54.840 -0.267 0.000 0.747 207 L CB -0.630 41.206 42.059 -0.373 0.000 0.896 207 L HN 0.219 nan 8.230 nan 0.000 0.432 208 F N -0.611 119.310 119.950 -0.050 0.000 2.259 208 F HA -0.157 4.390 4.527 0.035 0.000 0.298 208 F C 2.483 178.376 175.800 0.154 0.000 1.088 208 F CA 0.963 58.988 58.000 0.042 0.000 1.358 208 F CB -0.493 38.618 39.000 0.185 0.000 1.040 208 F HN 0.045 nan 8.300 nan 0.000 0.505 209 M N -0.616 119.177 119.600 0.322 0.000 2.132 209 M HA -0.146 4.356 4.480 0.036 0.000 0.263 209 M C 1.857 178.234 176.300 0.129 0.000 1.065 209 M CA 1.560 57.015 55.300 0.257 0.000 1.122 209 M CB -0.262 32.440 32.600 0.171 0.000 1.365 209 M HN -0.029 nan 8.290 nan 0.000 0.411 210 V N 1.033 120.974 119.914 0.045 0.000 2.515 210 V HA -0.242 3.900 4.120 0.036 0.000 0.250 210 V C 2.304 178.434 176.094 0.060 0.000 1.058 210 V CA 1.305 63.613 62.300 0.013 0.000 1.064 210 V CB -0.530 31.257 31.823 -0.060 0.000 0.675 210 V HN 0.498 nan 8.190 nan 0.000 0.461 211 L N -0.833 120.433 121.223 0.073 0.000 2.049 211 L HA -0.058 4.304 4.340 0.036 0.000 0.203 211 L C 2.387 179.416 176.870 0.266 0.000 1.074 211 L CA 1.257 56.157 54.840 0.100 0.000 0.749 211 L CB -0.667 41.291 42.059 -0.169 0.000 0.907 211 L HN 0.253 nan 8.230 nan 0.000 0.439 212 D N 0.134 120.740 120.400 0.343 0.000 2.108 212 D HA -0.193 4.469 4.640 0.036 0.000 0.190 212 D C 2.273 178.733 176.300 0.268 0.000 0.995 212 D CA 1.544 55.777 54.000 0.389 0.000 0.834 212 D CB -0.424 40.681 40.800 0.508 0.000 0.967 212 D HN 0.031 nan 8.370 nan 0.000 0.446 213 V N 0.882 120.905 119.914 0.183 0.000 2.324 213 V HA -0.253 3.889 4.120 0.036 0.000 0.250 213 V C 2.536 178.729 176.094 0.165 0.000 1.060 213 V CA 1.940 64.317 62.300 0.129 0.000 1.042 213 V CB -0.591 31.267 31.823 0.059 0.000 0.650 213 V HN 0.131 nan 8.190 nan 0.000 0.450 214 S N 0.231 116.032 115.700 0.168 0.000 2.368 214 S HA -0.108 4.384 4.470 0.036 0.000 0.224 214 S C 2.142 176.894 174.600 0.255 0.000 1.029 214 S CA 1.349 59.657 58.200 0.180 0.000 0.988 214 S CB -0.452 62.838 63.200 0.150 0.000 0.838 214 S HN 0.664 nan 8.310 nan 0.000 0.462 215 A N 0.937 123.929 122.820 0.286 0.000 2.119 215 A HA 0.029 4.371 4.320 0.036 0.000 0.217 215 A C 1.962 179.724 177.584 0.297 0.000 1.153 215 A CA 1.036 53.277 52.037 0.339 0.000 0.692 215 A CB -0.091 19.117 19.000 0.347 0.000 0.799 215 A HN 0.415 nan 8.150 nan 0.000 0.458 216 K N -1.293 119.272 120.400 0.275 0.000 2.267 216 K HA 0.160 4.501 4.320 0.036 0.000 0.213 216 K C 1.697 178.523 176.600 0.377 0.000 1.060 216 K CA 0.843 57.293 56.287 0.271 0.000 0.935 216 K CB -0.091 32.550 32.500 0.234 0.000 1.096 216 K HN 0.135 nan 8.250 nan 0.000 0.468 217 V N 1.315 121.415 119.914 0.311 0.000 2.548 217 V HA -0.104 4.038 4.120 0.036 0.000 0.249 217 V C 2.195 178.514 176.094 0.376 0.000 1.055 217 V CA 2.113 64.615 62.300 0.337 0.000 1.065 217 V CB -0.718 31.183 31.823 0.129 0.000 0.681 217 V HN 0.526 nan 8.190 nan 0.000 0.462 218 G N -0.445 108.530 108.800 0.292 0.000 2.434 218 G HA2 -0.288 3.694 3.960 0.036 0.000 0.214 218 G HA3 -0.288 3.694 3.960 0.036 0.000 0.214 218 G C 1.533 176.595 174.900 0.270 0.000 1.202 218 G CA 0.942 46.185 45.100 0.239 0.000 0.788 218 G HN 0.427 nan 8.290 nan 0.000 0.539 219 F N 2.541 122.584 119.950 0.156 0.000 2.087 219 F HA -0.110 4.438 4.527 0.035 0.000 0.299 219 F C 2.597 178.451 175.800 0.091 0.000 1.100 219 F CA 1.981 60.052 58.000 0.118 0.000 1.226 219 F CB -0.615 38.475 39.000 0.150 0.000 0.983 219 F HN 0.127 nan 8.300 nan 0.000 0.479 220 G N 0.563 109.672 108.800 0.515 0.000 2.459 220 G HA2 -0.260 3.722 3.960 0.036 0.000 0.217 220 G HA3 -0.260 3.722 3.960 0.036 0.000 0.217 220 G C 1.820 176.709 174.900 -0.018 0.000 1.183 220 G CA 1.166 46.391 45.100 0.208 0.000 0.776 220 G HN 0.454 nan 8.290 nan 0.000 0.552 221 L N 0.103 121.495 121.223 0.280 0.000 2.042 221 L HA -0.093 4.269 4.340 0.036 0.000 0.210 221 L C 2.900 179.798 176.870 0.047 0.000 1.076 221 L CA 0.873 55.854 54.840 0.236 0.000 0.749 221 L CB -0.344 41.887 42.059 0.287 0.000 0.893 221 L HN 0.240 nan 8.230 nan 0.000 0.432 222 I N -0.838 119.721 120.570 -0.019 0.000 2.202 222 I HA -0.289 3.903 4.170 0.036 0.000 0.242 222 I C 2.454 178.455 176.117 -0.193 0.000 1.091 222 I CA 0.962 62.196 61.300 -0.110 0.000 1.368 222 I CB -0.210 37.687 38.000 -0.173 0.000 1.058 222 I HN 0.229 nan 8.210 nan 0.000 0.410 223 L N 0.948 122.004 121.223 -0.279 0.000 2.027 223 L HA -0.126 4.236 4.340 0.036 0.000 0.206 223 L C 2.201 178.876 176.870 -0.326 0.000 1.074 223 L CA 1.858 56.500 54.840 -0.331 0.000 0.745 223 L CB -0.487 41.374 42.059 -0.331 0.000 0.898 223 L HN 0.114 nan 8.230 nan 0.000 0.433 224 L N -0.069 120.935 121.223 -0.365 0.000 2.376 224 L HA -0.081 4.281 4.340 0.036 0.000 0.219 224 L C 2.453 179.227 176.870 -0.159 0.000 1.133 224 L CA 1.068 55.634 54.840 -0.456 0.000 0.816 224 L CB -0.558 41.075 42.059 -0.711 0.000 0.933 224 L HN 0.439 nan 8.230 nan 0.000 0.449 225 R N -0.867 119.591 120.500 -0.071 0.000 2.317 225 R HA 0.115 4.476 4.340 0.036 0.000 0.208 225 R C 0.980 177.280 176.300 -0.000 0.000 0.914 225 R CA -0.051 56.063 56.100 0.023 0.000 1.060 225 R CB 0.123 30.456 30.300 0.054 0.000 1.015 225 R HN 0.035 nan 8.270 nan 0.000 0.498 226 S N 0.323 115.994 115.700 -0.049 0.000 2.601 226 S HA 0.206 4.698 4.470 0.036 0.000 0.271 226 S C 0.543 175.148 174.600 0.009 0.000 1.305 226 S CA -0.783 57.383 58.200 -0.056 0.000 1.022 226 S CB 1.182 64.311 63.200 -0.117 0.000 0.940 226 S HN 0.347 nan 8.310 nan 0.000 0.525 227 R N 2.745 123.224 120.500 -0.036 0.000 2.280 227 R HA 0.213 4.575 4.340 0.036 0.000 0.207 227 R C 1.999 178.346 176.300 0.079 0.000 1.043 227 R CA 1.127 57.177 56.100 -0.084 0.000 1.006 227 R CB -0.988 29.228 30.300 -0.140 0.000 0.885 227 R HN 0.610 nan 8.270 nan 0.000 0.467 228 A N 1.359 124.187 122.820 0.013 0.000 2.067 228 A HA -0.034 4.308 4.320 0.036 0.000 0.219 228 A C 1.860 179.387 177.584 -0.094 0.000 1.158 228 A CA 0.996 53.009 52.037 -0.040 0.000 0.661 228 A CB -0.664 18.269 19.000 -0.112 0.000 0.801 228 A HN 0.450 nan 8.150 nan 0.000 0.452 229 I N -4.769 115.723 120.570 -0.131 0.000 3.564 229 I HA 0.228 4.420 4.170 0.036 0.000 0.294 229 I C -0.350 175.741 176.117 -0.043 0.000 1.289 229 I CA -0.377 60.716 61.300 -0.344 0.000 1.325 229 I CB -0.290 37.406 38.000 -0.506 0.000 1.039 229 I HN 0.003 nan 8.210 nan 0.000 0.474 230 F N 2.828 122.792 119.950 0.024 0.000 2.456 230 F HA 0.586 5.135 4.527 0.036 0.000 0.358 230 F C 1.276 177.120 175.800 0.073 0.000 1.095 230 F CA -0.258 57.778 58.000 0.059 0.000 1.216 230 F CB 0.749 39.765 39.000 0.026 0.000 1.125 230 F HN -0.039 nan 8.300 nan 0.000 0.549 231 G N 0.000 108.872 108.800 0.121 0.000 5.446 231 G HA2 0.000 3.982 3.960 0.036 0.000 0.244 231 G HA3 0.000 3.982 3.960 0.036 0.000 0.244 231 G CA 0.000 45.158 45.100 0.098 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925