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 2vuu_1_A DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.015 176.000 0.025 0.000 1.003 3 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 3 Q CB 0.000 28.752 28.738 0.022 0.000 1.108 4 Q N 1.915 121.725 119.800 0.017 0.000 2.432 4 Q HA 0.186 4.526 4.340 -0.000 0.000 0.264 4 Q C -0.624 175.387 176.000 0.019 0.000 1.035 4 Q CA 0.386 56.192 55.803 0.004 0.000 0.908 4 Q CB 0.426 29.163 28.738 -0.001 0.000 1.280 4 Q HN 0.173 nan 8.270 nan 0.000 0.455 5 K N 1.982 122.362 120.400 -0.033 0.000 2.174 5 K HA 0.322 4.642 4.320 -0.000 0.000 0.275 5 K C -0.043 176.649 176.600 0.153 0.000 1.015 5 K CA -0.442 55.790 56.287 -0.091 0.000 0.933 5 K CB 0.702 32.959 32.500 -0.406 0.000 1.025 5 K HN 0.329 nan 8.250 nan 0.000 0.463 6 K N 0.236 120.883 120.400 0.413 0.000 2.502 6 K HA 0.439 4.759 4.320 -0.000 0.000 0.256 6 K C -0.308 176.523 176.600 0.385 0.000 1.053 6 K CA -0.496 56.030 56.287 0.397 0.000 1.002 6 K CB 0.622 33.314 32.500 0.320 0.000 1.384 6 K HN 0.342 nan 8.250 nan 0.000 0.537 7 T N 1.092 115.836 114.554 0.317 0.000 2.771 7 T HA 0.548 4.898 4.350 -0.000 0.000 0.281 7 T C -0.331 174.363 174.700 -0.009 0.000 0.982 7 T CA -0.559 61.612 62.100 0.118 0.000 0.978 7 T CB 0.139 68.984 68.868 -0.039 0.000 0.930 7 T HN 0.236 nan 8.240 nan 0.000 0.447 8 I N 2.605 123.168 120.570 -0.011 0.000 2.377 8 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 8 I C 0.400 176.518 176.117 0.001 0.000 0.987 8 I CA -1.157 60.102 61.300 -0.069 0.000 1.185 8 I CB 1.503 39.424 38.000 -0.132 0.000 1.341 8 I HN 0.584 nan 8.210 nan 0.000 0.455 9 A N 6.540 129.371 122.820 0.017 0.000 2.301 9 A HA 0.801 5.121 4.320 -0.000 0.000 0.312 9 A C -0.486 177.092 177.584 -0.009 0.000 1.182 9 A CA -0.375 51.640 52.037 -0.036 0.000 0.826 9 A CB 0.939 19.870 19.000 -0.115 0.000 1.134 9 A HN 0.502 nan 8.150 nan 0.000 0.501 10 V N 2.406 122.298 119.914 -0.037 0.000 3.049 10 V HA 0.633 4.753 4.120 -0.000 0.000 0.309 10 V C -0.205 175.851 176.094 -0.063 0.000 1.148 10 V CA -0.461 61.829 62.300 -0.017 0.000 0.990 10 V CB 1.973 33.840 31.823 0.072 0.000 1.039 10 V HN 1.169 nan 8.190 nan 0.000 0.430 11 V N -0.066 119.791 119.914 -0.095 0.000 3.046 11 V HA 0.649 4.769 4.120 -0.000 0.000 0.316 11 V C 0.525 176.583 176.094 -0.059 0.000 1.104 11 V CA -0.370 61.891 62.300 -0.065 0.000 1.006 11 V CB 1.561 33.350 31.823 -0.058 0.000 1.058 11 V HN 1.042 nan 8.190 nan 0.000 0.440 12 N N -0.150 118.540 118.700 -0.016 0.000 2.735 12 N HA -0.272 4.468 4.740 -0.000 0.000 0.248 12 N C 1.280 176.798 175.510 0.014 0.000 1.083 12 N CA 0.575 53.622 53.050 -0.004 0.000 0.703 12 N CB -0.495 37.969 38.487 -0.038 0.000 1.005 12 N HN 1.392 nan 8.380 nan 0.000 0.550 13 A N -0.141 122.697 122.820 0.030 0.000 1.971 13 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 13 A C 2.223 179.839 177.584 0.053 0.000 1.182 13 A CA 2.648 54.711 52.037 0.044 0.000 0.649 13 A CB -1.134 17.892 19.000 0.043 0.000 0.818 13 A HN 0.821 nan 8.150 nan 0.000 0.458 14 T N -2.249 112.340 114.554 0.059 0.000 3.035 14 T HA 0.271 4.621 4.350 -0.000 0.000 0.268 14 T C 1.123 175.863 174.700 0.066 0.000 1.109 14 T CA 0.485 62.623 62.100 0.063 0.000 1.119 14 T CB -0.746 68.171 68.868 0.081 0.000 0.900 14 T HN 0.643 nan 8.240 nan 0.000 0.503 15 G N 0.623 109.461 108.800 0.063 0.000 2.614 15 G HA2 0.242 4.202 3.960 -0.000 0.000 0.239 15 G HA3 0.242 4.202 3.960 -0.000 0.000 0.239 15 G C 0.703 175.663 174.900 0.099 0.000 1.240 15 G CA -0.738 44.409 45.100 0.079 0.000 0.842 15 G HN 0.308 nan 8.290 nan 0.000 0.584 16 R N 0.082 120.661 120.500 0.132 0.000 2.105 16 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 16 R C 2.760 179.087 176.300 0.046 0.000 1.135 16 R CA 2.006 58.161 56.100 0.092 0.000 0.967 16 R CB -0.108 30.269 30.300 0.128 0.000 0.861 16 R HN 0.708 nan 8.270 nan 0.000 0.442 17 Q N -0.370 119.500 119.800 0.117 0.000 1.990 17 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 17 Q C 2.276 178.444 176.000 0.280 0.000 0.980 17 Q CA 1.476 57.386 55.803 0.179 0.000 0.832 17 Q CB -0.160 28.794 28.738 0.359 0.000 0.897 17 Q HN 0.352 nan 8.270 nan 0.000 0.427 18 A N 1.351 124.359 122.820 0.313 0.000 1.851 18 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 18 A C 2.359 180.034 177.584 0.151 0.000 1.195 18 A CA 1.961 54.170 52.037 0.286 0.000 0.622 18 A CB -1.262 17.811 19.000 0.122 0.000 0.831 18 A HN 0.438 nan 8.150 nan 0.000 0.444 19 A N -0.690 122.186 122.820 0.093 0.000 1.915 19 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 19 A C 2.515 180.113 177.584 0.022 0.000 1.198 19 A CA 2.821 54.889 52.037 0.052 0.000 0.647 19 A CB -1.243 17.785 19.000 0.045 0.000 0.825 19 A HN 0.722 nan 8.150 nan 0.000 0.456 20 S N -0.819 114.884 115.700 0.005 0.000 2.353 20 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 20 S C 1.977 176.532 174.600 -0.076 0.000 1.035 20 S CA 1.715 59.883 58.200 -0.054 0.000 1.025 20 S CB -0.552 62.594 63.200 -0.091 0.000 0.902 20 S HN 0.705 nan 8.310 nan 0.000 0.440 21 L N 1.807 122.992 121.223 -0.063 0.000 1.989 21 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 21 L C 2.164 179.024 176.870 -0.017 0.000 1.071 21 L CA 1.951 56.745 54.840 -0.077 0.000 0.749 21 L CB -0.790 41.231 42.059 -0.063 0.000 0.890 21 L HN 0.482 nan 8.230 nan 0.000 0.431 22 I N -0.520 120.068 120.570 0.029 0.000 2.113 22 I HA -0.395 3.775 4.170 -0.000 0.000 0.242 22 I C 2.753 178.873 176.117 0.005 0.000 1.064 22 I CA 1.857 63.176 61.300 0.031 0.000 1.320 22 I CB -0.485 37.540 38.000 0.042 0.000 1.028 22 I HN 0.323 nan 8.210 nan 0.000 0.406 23 R N 0.391 120.884 120.500 -0.012 0.000 2.094 23 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 23 R C 2.360 178.638 176.300 -0.037 0.000 1.137 23 R CA 2.248 58.332 56.100 -0.026 0.000 0.943 23 R CB -0.878 29.398 30.300 -0.039 0.000 0.850 23 R HN 0.476 nan 8.270 nan 0.000 0.433 24 V N -1.324 118.553 119.914 -0.060 0.000 2.358 24 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 24 V C 2.283 178.373 176.094 -0.006 0.000 1.047 24 V CA 1.780 64.039 62.300 -0.069 0.000 1.035 24 V CB -0.948 30.789 31.823 -0.143 0.000 0.658 24 V HN 0.302 nan 8.190 nan 0.000 0.452 25 A N 0.937 123.768 122.820 0.019 0.000 1.883 25 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 25 A C 2.554 180.214 177.584 0.127 0.000 1.186 25 A CA 2.828 54.932 52.037 0.112 0.000 0.624 25 A CB -1.286 17.736 19.000 0.037 0.000 0.822 25 A HN 1.044 nan 8.150 nan 0.000 0.444 26 A N -0.190 122.656 122.820 0.043 0.000 1.877 26 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 26 A C 2.532 180.098 177.584 -0.031 0.000 1.186 26 A CA 2.218 54.254 52.037 -0.002 0.000 0.620 26 A CB -1.144 17.849 19.000 -0.012 0.000 0.822 26 A HN 1.176 nan 8.150 nan 0.000 0.443 27 A N -0.122 122.684 122.820 -0.023 0.000 1.948 27 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 27 A C 2.147 179.704 177.584 -0.045 0.000 1.177 27 A CA 2.288 54.303 52.037 -0.036 0.000 0.636 27 A CB -1.128 17.850 19.000 -0.036 0.000 0.815 27 A HN 1.249 nan 8.150 nan 0.000 0.449 28 V N -4.374 115.519 119.914 -0.034 0.000 3.649 28 V HA 0.546 4.666 4.120 -0.000 0.000 0.275 28 V C 1.290 177.286 176.094 -0.163 0.000 1.281 28 V CA 0.992 63.252 62.300 -0.067 0.000 1.143 28 V CB -0.511 31.298 31.823 -0.022 0.000 0.892 28 V HN 1.485 nan 8.190 nan 0.000 0.441 29 G N -0.698 107.996 108.800 -0.176 0.000 2.205 29 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.180 29 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.180 29 G C -0.006 174.698 174.900 -0.327 0.000 1.004 29 G CA 0.054 45.005 45.100 -0.250 0.000 0.670 29 G HN 0.661 nan 8.290 nan 0.000 0.496 30 H N 0.531 119.532 119.070 -0.115 0.000 2.547 30 H HA 0.411 4.967 4.556 -0.000 0.000 0.362 30 H C -0.063 175.164 175.328 -0.168 0.000 1.181 30 H CA 0.099 56.093 56.048 -0.090 0.000 1.376 30 H CB 0.640 30.379 29.762 -0.037 0.000 1.488 30 H HN 0.238 nan 8.280 nan 0.000 0.583 31 H N 0.584 119.740 119.070 0.144 0.000 2.463 31 H HA 0.281 4.837 4.556 -0.000 0.000 0.332 31 H C -0.531 174.835 175.328 0.063 0.000 1.127 31 H CA -0.492 55.603 56.048 0.077 0.000 1.238 31 H CB 1.588 31.387 29.762 0.061 0.000 1.478 31 H HN 0.164 nan 8.280 nan 0.000 0.499 32 V N 4.769 124.783 119.914 0.167 0.000 2.483 32 V HA 0.317 4.437 4.120 -0.000 0.000 0.297 32 V C 0.027 176.183 176.094 0.102 0.000 1.027 32 V CA -0.769 61.593 62.300 0.104 0.000 0.855 32 V CB 1.678 33.543 31.823 0.070 0.000 0.995 32 V HN 0.643 nan 8.190 nan 0.000 0.424 33 R N 3.350 123.912 120.500 0.104 0.000 2.246 33 R HA 0.787 5.127 4.340 -0.000 0.000 0.332 33 R C -0.302 176.086 176.300 0.146 0.000 0.974 33 R CA -0.169 56.042 56.100 0.185 0.000 0.837 33 R CB 1.740 32.148 30.300 0.180 0.000 1.145 33 R HN 0.809 nan 8.270 nan 0.000 0.467 34 A N 2.396 125.314 122.820 0.164 0.000 2.374 34 A HA 0.349 4.669 4.320 -0.000 0.000 0.317 34 A C -1.055 176.633 177.584 0.174 0.000 1.094 34 A CA -0.694 51.410 52.037 0.112 0.000 0.765 34 A CB 1.762 20.796 19.000 0.057 0.000 1.268 34 A HN 0.510 nan 8.150 nan 0.000 0.438 35 Q N 1.413 121.274 119.800 0.102 0.000 2.290 35 Q HA 0.561 4.901 4.340 -0.000 0.000 0.259 35 Q C -1.121 174.926 176.000 0.079 0.000 0.941 35 Q CA -0.388 55.478 55.803 0.106 0.000 0.912 35 Q CB 1.410 30.169 28.738 0.034 0.000 1.244 35 Q HN 1.086 nan 8.270 nan 0.000 0.441 36 V N 2.463 122.430 119.914 0.088 0.000 2.823 36 V HA 0.393 4.513 4.120 -0.000 0.000 0.312 36 V C 0.939 177.100 176.094 0.112 0.000 1.072 36 V CA -0.570 61.784 62.300 0.089 0.000 0.937 36 V CB 1.578 33.431 31.823 0.049 0.000 1.013 36 V HN 0.980 nan 8.190 nan 0.000 0.430 37 H N 1.669 120.750 119.070 0.019 0.000 2.512 37 H HA 0.289 4.845 4.556 -0.000 0.000 0.279 37 H C 0.482 175.819 175.328 0.016 0.000 0.999 37 H CA 1.066 57.125 56.048 0.018 0.000 1.283 37 H CB 0.765 30.536 29.762 0.014 0.000 1.421 37 H HN 0.802 nan 8.280 nan 0.000 0.554 38 S N -0.670 114.784 115.700 -0.411 0.000 2.537 38 S HA 0.338 4.808 4.470 -0.000 0.000 0.271 38 S C 0.409 174.912 174.600 -0.161 0.000 1.148 38 S CA -0.782 57.189 58.200 -0.382 0.000 0.868 38 S CB 1.089 63.916 63.200 -0.621 0.000 1.115 38 S HN 0.214 nan 8.310 nan 0.000 0.461 39 L N 2.144 123.301 121.223 -0.109 0.000 2.418 39 L HA 0.247 4.587 4.340 -0.000 0.000 0.218 39 L C 0.575 177.415 176.870 -0.050 0.000 1.125 39 L CA 0.525 55.327 54.840 -0.063 0.000 0.835 39 L CB -0.136 41.890 42.059 -0.054 0.000 0.953 39 L HN 0.493 nan 8.230 nan 0.000 0.454 40 K N 1.021 121.383 120.400 -0.063 0.000 2.339 40 K HA 0.492 4.812 4.320 -0.000 0.000 0.286 40 K C 0.113 176.703 176.600 -0.018 0.000 1.050 40 K CA 0.119 56.383 56.287 -0.037 0.000 0.956 40 K CB 0.970 33.446 32.500 -0.040 0.000 0.990 40 K HN 0.120 nan 8.250 nan 0.000 0.475 41 G N 1.416 110.216 108.800 -0.000 0.000 2.307 41 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.348 41 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.348 41 G C 0.227 175.138 174.900 0.018 0.000 1.603 41 G CA -1.052 44.059 45.100 0.018 0.000 0.961 41 G HN 0.476 nan 8.290 nan 0.000 0.686 42 L N 1.508 122.746 121.223 0.025 0.000 1.956 42 L HA -0.141 4.199 4.340 -0.000 0.000 0.216 42 L C 2.950 179.833 176.870 0.021 0.000 1.073 42 L CA 1.199 56.053 54.840 0.022 0.000 0.762 42 L CB -0.680 41.397 42.059 0.029 0.000 0.889 42 L HN 0.587 nan 8.230 nan 0.000 0.433 43 I N 0.534 121.122 120.570 0.030 0.000 2.118 43 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 43 I C 2.966 179.095 176.117 0.021 0.000 1.070 43 I CA 1.823 63.141 61.300 0.030 0.000 1.327 43 I CB -1.613 36.412 38.000 0.043 0.000 1.034 43 I HN 0.273 nan 8.210 nan 0.000 0.405 44 A N 1.480 124.312 122.820 0.021 0.000 1.881 44 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 44 A C 2.188 179.770 177.584 -0.004 0.000 1.215 44 A CA 2.544 54.586 52.037 0.008 0.000 0.648 44 A CB -1.049 17.952 19.000 0.001 0.000 0.832 44 A HN 0.677 nan 8.150 nan 0.000 0.455 45 E N -0.408 119.790 120.200 -0.004 0.000 2.153 45 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 45 E C 1.983 178.578 176.600 -0.008 0.000 0.988 45 E CA 1.193 57.588 56.400 -0.009 0.000 0.811 45 E CB -0.416 29.280 29.700 -0.007 0.000 0.746 45 E HN 0.868 nan 8.360 nan 0.000 0.466 46 E N 1.658 121.857 120.200 -0.002 0.000 2.031 46 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 46 E C 2.253 178.849 176.600 -0.005 0.000 0.994 46 E CA 0.980 57.378 56.400 -0.002 0.000 0.800 46 E CB -0.080 29.622 29.700 0.004 0.000 0.752 46 E HN 0.288 nan 8.360 nan 0.000 0.447 47 L N 0.625 121.847 121.223 -0.003 0.000 2.131 47 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 47 L C 2.888 179.749 176.870 -0.016 0.000 1.092 47 L CA 1.283 56.120 54.840 -0.005 0.000 0.759 47 L CB -0.428 41.633 42.059 0.003 0.000 0.903 47 L HN 0.310 nan 8.230 nan 0.000 0.435 48 Q N 0.082 119.869 119.800 -0.021 0.000 2.170 48 Q HA -0.221 4.119 4.340 -0.000 0.000 0.203 48 Q C 2.262 178.244 176.000 -0.029 0.000 0.976 48 Q CA 1.727 57.509 55.803 -0.034 0.000 0.858 48 Q CB -0.019 28.699 28.738 -0.033 0.000 0.907 48 Q HN 0.540 nan 8.270 nan 0.000 0.433 49 A N 0.443 123.250 122.820 -0.021 0.000 1.929 49 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 49 A C 0.971 178.545 177.584 -0.017 0.000 1.176 49 A CA 0.198 52.224 52.037 -0.018 0.000 0.628 49 A CB -0.333 18.659 19.000 -0.015 0.000 0.816 49 A HN 0.391 nan 8.150 nan 0.000 0.444 50 I N 1.225 121.785 120.570 -0.016 0.000 2.752 50 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 50 I C -1.333 174.775 176.117 -0.015 0.000 1.180 50 I CA -1.151 60.140 61.300 -0.016 0.000 1.404 50 I CB 0.505 38.496 38.000 -0.014 0.000 1.389 50 I HN 0.135 nan 8.210 nan 0.000 0.549 51 P HA -0.247 nan 4.420 nan 0.000 0.216 51 P C 0.309 177.611 177.300 0.003 0.000 1.151 51 P CA 1.803 64.897 63.100 -0.011 0.000 0.953 51 P CB 0.014 31.702 31.700 -0.019 0.000 0.789 52 N N -1.444 117.251 118.700 -0.009 0.000 2.389 52 N HA 0.162 4.902 4.740 -0.000 0.000 0.237 52 N C -0.970 174.585 175.510 0.075 0.000 1.148 52 N CA -0.086 52.985 53.050 0.036 0.000 0.854 52 N CB -0.059 38.347 38.487 -0.134 0.000 1.115 52 N HN -0.033 nan 8.380 nan 0.000 0.492 53 V N 0.458 120.391 119.914 0.032 0.000 2.398 53 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 53 V C 0.141 176.220 176.094 -0.025 0.000 1.026 53 V CA -0.503 61.807 62.300 0.017 0.000 0.868 53 V CB 1.699 33.521 31.823 -0.002 0.000 0.982 53 V HN 0.089 nan 8.190 nan 0.000 0.443 54 T N 6.854 121.379 114.554 -0.048 0.000 2.786 54 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 54 T C -0.367 174.136 174.700 -0.329 0.000 0.992 54 T CA -0.291 61.693 62.100 -0.194 0.000 0.954 54 T CB 0.720 69.476 68.868 -0.187 0.000 0.934 54 T HN 0.347 nan 8.240 nan 0.000 0.440 55 L N 3.148 124.127 121.223 -0.408 0.000 2.334 55 L HA 0.675 5.015 4.340 -0.000 0.000 0.275 55 L C -0.921 175.556 176.870 -0.654 0.000 1.036 55 L CA -0.976 53.649 54.840 -0.358 0.000 0.807 55 L CB 1.074 43.035 42.059 -0.163 0.000 1.231 55 L HN 0.568 nan 8.230 nan 0.000 0.438 56 F N 0.721 120.656 119.950 -0.026 0.000 2.496 56 F HA 0.324 4.851 4.527 -0.000 0.000 0.341 56 F C 0.149 175.937 175.800 -0.021 0.000 1.134 56 F CA -0.493 57.492 58.000 -0.026 0.000 0.968 56 F CB 1.687 40.664 39.000 -0.039 0.000 1.205 56 F HN 0.437 nan 8.300 nan 0.000 0.436 57 Q N 3.109 122.965 119.800 0.094 0.000 2.322 57 Q HA 0.694 5.034 4.340 -0.000 0.000 0.256 57 Q C -0.321 175.718 176.000 0.065 0.000 0.960 57 Q CA -0.304 55.530 55.803 0.052 0.000 0.934 57 Q CB 1.384 30.119 28.738 -0.005 0.000 1.200 57 Q HN 0.963 nan 8.270 nan 0.000 0.435 58 G N 3.729 112.569 108.800 0.067 0.000 2.328 58 G HA2 0.271 4.231 3.960 -0.000 0.000 0.295 58 G HA3 0.271 4.231 3.960 -0.000 0.000 0.295 58 G C -3.247 171.697 174.900 0.074 0.000 1.413 58 G CA -0.853 44.284 45.100 0.062 0.000 0.817 58 G HN 0.517 nan 8.290 nan 0.000 0.546 59 P HA 0.413 nan 4.420 nan 0.000 0.284 59 P C 0.584 177.913 177.300 0.049 0.000 1.258 59 P CA -0.607 62.534 63.100 0.068 0.000 0.824 59 P CB 2.179 33.915 31.700 0.060 0.000 1.038 60 L N 0.457 121.707 121.223 0.045 0.000 2.249 60 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 60 L C 1.365 178.256 176.870 0.036 0.000 1.090 60 L CA 0.110 54.972 54.840 0.038 0.000 0.802 60 L CB -0.232 41.851 42.059 0.040 0.000 0.947 60 L HN 0.299 nan 8.230 nan 0.000 0.453 61 L N 2.147 123.390 121.223 0.033 0.000 2.562 61 L HA 0.023 4.363 4.340 -0.000 0.000 0.271 61 L C 0.320 177.204 176.870 0.024 0.000 1.167 61 L CA 0.412 55.268 54.840 0.027 0.000 0.917 61 L CB -0.395 41.679 42.059 0.024 0.000 1.187 61 L HN 0.274 nan 8.230 nan 0.000 0.482 62 N N 2.868 121.581 118.700 0.021 0.000 2.727 62 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 62 N C -0.434 175.088 175.510 0.020 0.000 1.048 62 N CA 0.888 53.949 53.050 0.018 0.000 0.714 62 N CB -1.310 37.186 38.487 0.014 0.000 0.959 62 N HN 0.708 nan 8.380 nan 0.000 0.544 63 N N 0.240 118.954 118.700 0.023 0.000 2.765 63 N HA 0.274 5.014 4.740 -0.000 0.000 0.277 63 N C 0.858 176.380 175.510 0.020 0.000 1.750 63 N CA -0.359 52.703 53.050 0.020 0.000 0.827 63 N CB 0.361 38.861 38.487 0.021 0.000 1.200 63 N HN -0.064 nan 8.380 nan 0.000 0.494 64 V N 1.805 121.733 119.914 0.024 0.000 2.343 64 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 64 V C -0.753 175.351 176.094 0.017 0.000 1.051 64 V CA 1.578 63.897 62.300 0.032 0.000 1.036 64 V CB -0.940 30.902 31.823 0.031 0.000 0.654 64 V HN 0.405 nan 8.190 nan 0.000 0.451 65 P HA -0.209 nan 4.420 nan 0.000 0.215 65 P C 1.930 179.201 177.300 -0.048 0.000 1.163 65 P CA 1.461 64.554 63.100 -0.012 0.000 0.894 65 P CB -0.158 31.539 31.700 -0.006 0.000 0.791 66 L N -1.257 119.933 121.223 -0.054 0.000 2.012 66 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 66 L C 2.197 178.963 176.870 -0.173 0.000 1.073 66 L CA 2.055 56.823 54.840 -0.119 0.000 0.748 66 L CB -1.597 40.425 42.059 -0.061 0.000 0.891 66 L HN -0.084 nan 8.230 nan 0.000 0.431 67 M N -0.616 118.940 119.600 -0.074 0.000 2.082 67 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 67 M C 1.951 178.271 176.300 0.033 0.000 1.069 67 M CA 2.133 57.421 55.300 -0.020 0.000 1.102 67 M CB -1.044 31.628 32.600 0.121 0.000 1.336 67 M HN 0.302 nan 8.290 nan 0.000 0.404 68 D N 0.075 120.499 120.400 0.040 0.000 2.097 68 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 68 D C 1.992 178.270 176.300 -0.037 0.000 0.989 68 D CA 1.555 55.591 54.000 0.061 0.000 0.827 68 D CB -0.473 40.343 40.800 0.026 0.000 0.966 68 D HN 0.304 nan 8.370 nan 0.000 0.456 69 T N 1.288 115.740 114.554 -0.170 0.000 2.652 69 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 69 T C 1.993 176.426 174.700 -0.445 0.000 1.039 69 T CA 0.790 62.702 62.100 -0.314 0.000 1.153 69 T CB -0.503 68.074 68.868 -0.485 0.000 0.863 69 T HN 0.041 nan 8.240 nan 0.000 0.428 70 L N 0.315 121.180 121.223 -0.596 0.000 2.089 70 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 70 L C 1.617 178.214 176.870 -0.455 0.000 1.079 70 L CA 1.845 56.307 54.840 -0.631 0.000 0.758 70 L CB -0.567 41.083 42.059 -0.681 0.000 0.891 70 L HN 0.223 nan 8.230 nan 0.000 0.433 71 F N -0.212 119.674 119.950 -0.106 0.000 2.797 71 F HA 0.138 4.665 4.527 -0.000 0.000 0.302 71 F C 1.071 176.832 175.800 -0.065 0.000 1.130 71 F CA -0.474 57.494 58.000 -0.052 0.000 1.387 71 F CB -0.554 38.441 39.000 -0.008 0.000 1.107 71 F HN 0.075 nan 8.300 nan 0.000 0.577 72 E N 0.420 120.647 120.200 0.045 0.000 2.415 72 E HA 0.246 4.596 4.350 -0.000 0.000 0.260 72 E C 1.332 177.924 176.600 -0.013 0.000 1.016 72 E CA 0.612 57.022 56.400 0.016 0.000 0.924 72 E CB 0.166 29.857 29.700 -0.016 0.000 0.961 72 E HN 0.411 nan 8.360 nan 0.000 0.459 73 G N 2.500 111.285 108.800 -0.026 0.000 2.155 73 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 73 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 73 G C 0.300 175.016 174.900 -0.308 0.000 0.983 73 G CA 0.153 45.191 45.100 -0.103 0.000 0.676 73 G HN 0.746 nan 8.290 nan 0.000 0.528 74 A N -0.304 122.399 122.820 -0.195 0.000 2.327 74 A HA 0.738 5.058 4.320 -0.000 0.000 0.283 74 A C 0.924 178.349 177.584 -0.265 0.000 1.127 74 A CA 0.130 52.029 52.037 -0.229 0.000 0.810 74 A CB 0.419 19.455 19.000 0.061 0.000 1.066 74 A HN 0.425 nan 8.150 nan 0.000 0.492 75 H N 1.708 120.818 119.070 0.067 0.000 2.788 75 H HA 0.325 4.881 4.556 -0.000 0.000 0.262 75 H C -0.004 175.343 175.328 0.032 0.000 0.968 75 H CA 0.478 56.555 56.048 0.049 0.000 1.218 75 H CB 0.132 29.912 29.762 0.030 0.000 1.443 75 H HN 0.509 nan 8.280 nan 0.000 0.478 76 L N -0.098 121.143 121.223 0.031 0.000 2.257 76 L HA 0.812 5.152 4.340 -0.000 0.000 0.257 76 L C -0.586 176.291 176.870 0.011 0.000 1.033 76 L CA -1.328 53.441 54.840 -0.118 0.000 0.835 76 L CB 2.356 43.956 42.059 -0.765 0.000 1.398 76 L HN 0.000 nan 8.230 nan 0.000 0.429 77 A N 0.899 123.783 122.820 0.106 0.000 2.555 77 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 77 A C -1.889 175.865 177.584 0.284 0.000 1.060 77 A CA -0.324 51.822 52.037 0.182 0.000 0.710 77 A CB 1.284 20.414 19.000 0.217 0.000 1.282 77 A HN 0.636 nan 8.150 nan 0.000 0.399 78 F N 4.541 124.533 119.950 0.070 0.000 2.434 78 F HA 0.654 5.181 4.527 -0.000 0.000 0.355 78 F C -1.287 174.484 175.800 -0.049 0.000 1.115 78 F CA -1.016 56.990 58.000 0.010 0.000 1.010 78 F CB 0.651 39.682 39.000 0.052 0.000 1.234 78 F HN 0.382 nan 8.300 nan 0.000 0.439 79 I N 5.262 125.614 120.570 -0.363 0.000 2.355 79 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 79 I C -0.914 174.924 176.117 -0.465 0.000 0.999 79 I CA -0.599 60.498 61.300 -0.338 0.000 1.163 79 I CB 1.162 39.154 38.000 -0.013 0.000 1.316 79 I HN 0.615 nan 8.210 nan 0.000 0.454 80 N N 4.516 122.872 118.700 -0.573 0.000 2.581 80 N HA 0.320 5.060 4.740 -0.000 0.000 0.279 80 N C -0.320 175.073 175.510 -0.194 0.000 1.124 80 N CA -0.338 52.445 53.050 -0.444 0.000 0.833 80 N CB 1.284 39.440 38.487 -0.553 0.000 1.338 80 N HN 0.656 nan 8.380 nan 0.000 0.533 81 T N -0.227 114.292 114.554 -0.057 0.000 2.810 81 T HA 0.724 5.074 4.350 -0.000 0.000 0.277 81 T C 0.357 175.063 174.700 0.009 0.000 0.973 81 T CA -0.435 61.672 62.100 0.011 0.000 0.949 81 T CB 1.023 69.950 68.868 0.098 0.000 1.075 81 T HN 0.473 nan 8.240 nan 0.000 0.537 82 T N -2.479 112.083 114.554 0.014 0.000 2.901 82 T HA 0.502 4.852 4.350 -0.000 0.000 0.293 82 T C 1.139 175.847 174.700 0.014 0.000 1.084 82 T CA -0.305 61.799 62.100 0.006 0.000 1.008 82 T CB 1.553 70.401 68.868 -0.033 0.000 1.170 82 T HN 0.711 nan 8.240 nan 0.000 0.509 83 S N 0.072 115.780 115.700 0.013 0.000 2.489 83 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 83 S C 1.675 176.269 174.600 -0.010 0.000 0.995 83 S CA 0.276 58.486 58.200 0.016 0.000 0.934 83 S CB -0.540 62.674 63.200 0.024 0.000 0.771 83 S HN 0.674 nan 8.310 nan 0.000 0.522 84 Q N 1.361 121.136 119.800 -0.041 0.000 2.364 84 Q HA 0.259 4.599 4.340 -0.000 0.000 0.209 84 Q C 2.059 178.022 176.000 -0.062 0.000 0.977 84 Q CA 1.243 57.005 55.803 -0.068 0.000 0.885 84 Q CB -0.498 28.168 28.738 -0.121 0.000 0.941 84 Q HN 0.790 nan 8.270 nan 0.000 0.464 85 A N -0.850 121.945 122.820 -0.042 0.000 2.178 85 A HA 0.513 4.833 4.320 -0.000 0.000 0.211 85 A C 0.981 178.567 177.584 0.003 0.000 1.157 85 A CA 0.802 52.826 52.037 -0.022 0.000 0.780 85 A CB -0.022 18.972 19.000 -0.010 0.000 0.828 85 A HN 0.360 nan 8.150 nan 0.000 0.476 86 G N -0.562 108.242 108.800 0.007 0.000 2.352 86 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.324 86 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.324 86 G C -0.925 173.989 174.900 0.024 0.000 1.249 86 G CA -0.224 44.885 45.100 0.015 0.000 1.053 86 G HN 0.213 nan 8.290 nan 0.000 0.492 87 D N 0.739 121.153 120.400 0.023 0.000 2.503 87 D HA 0.017 4.657 4.640 -0.000 0.000 0.280 87 D C 1.439 177.761 176.300 0.037 0.000 1.405 87 D CA 0.633 54.649 54.000 0.026 0.000 1.049 87 D CB 0.340 41.148 40.800 0.014 0.000 1.127 87 D HN 0.547 nan 8.370 nan 0.000 0.551 88 E N 2.456 122.690 120.200 0.057 0.000 2.331 88 E HA -0.155 4.194 4.350 -0.000 0.000 0.199 88 E C 1.657 178.311 176.600 0.090 0.000 1.008 88 E CA 0.625 57.077 56.400 0.086 0.000 0.843 88 E CB 0.289 30.058 29.700 0.115 0.000 0.761 88 E HN 0.653 nan 8.360 nan 0.000 0.507 89 I N -0.582 120.018 120.570 0.051 0.000 2.731 89 I HA -0.051 4.119 4.170 -0.000 0.000 0.260 89 I C 2.302 178.391 176.117 -0.047 0.000 1.138 89 I CA 0.486 61.792 61.300 0.010 0.000 1.461 89 I CB -0.059 37.941 38.000 0.001 0.000 1.128 89 I HN 0.067 nan 8.210 nan 0.000 0.438 90 A N 1.115 123.916 122.820 -0.032 0.000 1.969 90 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 90 A C 2.248 179.816 177.584 -0.026 0.000 1.169 90 A CA 1.347 53.355 52.037 -0.049 0.000 0.635 90 A CB -0.592 18.394 19.000 -0.024 0.000 0.810 90 A HN 0.340 nan 8.150 nan 0.000 0.445 91 I N -0.720 119.856 120.570 0.012 0.000 2.235 91 I HA -0.116 4.054 4.170 -0.000 0.000 0.241 91 I C 2.695 178.851 176.117 0.064 0.000 1.085 91 I CA 1.047 62.373 61.300 0.044 0.000 1.378 91 I CB -0.588 37.448 38.000 0.060 0.000 1.076 91 I HN 0.383 nan 8.210 nan 0.000 0.415 92 G N 0.604 109.443 108.800 0.066 0.000 2.448 92 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 92 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 92 G C 1.750 176.657 174.900 0.012 0.000 1.127 92 G CA 0.570 45.708 45.100 0.064 0.000 0.766 92 G HN 0.297 nan 8.290 nan 0.000 0.552 93 K N -0.031 120.323 120.400 -0.076 0.000 2.076 93 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 93 K C 2.075 178.678 176.600 0.005 0.000 1.051 93 K CA 1.002 57.169 56.287 -0.201 0.000 0.949 93 K CB -0.017 32.160 32.500 -0.537 0.000 0.726 93 K HN 0.073 nan 8.250 nan 0.000 0.443 94 D N 1.289 121.695 120.400 0.010 0.000 2.117 94 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 94 D C 1.937 178.315 176.300 0.130 0.000 0.987 94 D CA 0.963 55.000 54.000 0.061 0.000 0.829 94 D CB -0.185 40.646 40.800 0.052 0.000 0.961 94 D HN 0.090 nan 8.370 nan 0.000 0.460 95 L N 0.606 121.938 121.223 0.181 0.000 2.017 95 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 95 L C 2.507 179.514 176.870 0.229 0.000 1.073 95 L CA 1.328 56.367 54.840 0.333 0.000 0.745 95 L CB -0.440 41.844 42.059 0.375 0.000 0.894 95 L HN -0.013 nan 8.230 nan 0.000 0.432 96 A N -0.491 122.407 122.820 0.130 0.000 1.972 96 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 96 A C 1.889 179.387 177.584 -0.142 0.000 1.169 96 A CA 1.907 53.872 52.037 -0.120 0.000 0.635 96 A CB -0.443 18.513 19.000 -0.074 0.000 0.810 96 A HN 0.363 nan 8.150 nan 0.000 0.446 97 D N 0.015 120.425 120.400 0.017 0.000 2.123 97 D HA 0.027 4.667 4.640 -0.000 0.000 0.200 97 D C 2.291 178.553 176.300 -0.062 0.000 0.976 97 D CA 1.368 55.366 54.000 -0.002 0.000 0.831 97 D CB -0.453 40.390 40.800 0.072 0.000 0.974 97 D HN 0.389 nan 8.370 nan 0.000 0.469 98 A N 1.343 124.150 122.820 -0.022 0.000 1.865 98 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 98 A C 2.349 179.752 177.584 -0.301 0.000 1.191 98 A CA 2.624 54.664 52.037 0.004 0.000 0.623 98 A CB -0.994 18.201 19.000 0.325 0.000 0.826 98 A HN 0.232 nan 8.150 nan 0.000 0.444 99 A N -0.400 121.936 122.820 -0.806 0.000 1.892 99 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 99 A C 2.169 179.490 177.584 -0.439 0.000 1.188 99 A CA 2.311 53.721 52.037 -1.045 0.000 0.631 99 A CB -0.531 17.931 19.000 -0.896 0.000 0.822 99 A HN 0.589 nan 8.150 nan 0.000 0.447 100 K N -0.599 119.609 120.400 -0.319 0.000 2.057 100 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 100 K C 2.300 178.821 176.600 -0.131 0.000 1.050 100 K CA 1.246 57.411 56.287 -0.202 0.000 0.935 100 K CB -0.174 32.215 32.500 -0.184 0.000 0.715 100 K HN 0.452 nan 8.250 nan 0.000 0.439 101 R N -0.015 120.419 120.500 -0.110 0.000 2.105 101 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 101 R C 2.352 178.626 176.300 -0.042 0.000 1.135 101 R CA 1.172 57.238 56.100 -0.057 0.000 0.967 101 R CB -0.391 29.892 30.300 -0.028 0.000 0.861 101 R HN 0.236 nan 8.270 nan 0.000 0.442 102 A N 0.404 123.189 122.820 -0.058 0.000 1.978 102 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 102 A C 1.943 179.521 177.584 -0.010 0.000 1.170 102 A CA 1.640 53.670 52.037 -0.012 0.000 0.636 102 A CB -0.769 18.236 19.000 0.008 0.000 0.810 102 A HN 0.512 nan 8.150 nan 0.000 0.448 103 G N -1.881 106.898 108.800 -0.036 0.000 2.196 103 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 103 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 103 G C 0.969 175.879 174.900 0.017 0.000 0.975 103 G CA 1.883 46.973 45.100 -0.016 0.000 0.648 103 G HN 1.526 nan 8.290 nan 0.000 0.538 104 T N -1.680 112.897 114.554 0.038 0.000 3.054 104 T HA 0.565 4.915 4.350 -0.000 0.000 0.255 104 T C 0.818 175.596 174.700 0.129 0.000 1.035 104 T CA -0.140 62.017 62.100 0.096 0.000 0.941 104 T CB 0.402 69.341 68.868 0.118 0.000 1.026 104 T HN 0.297 nan 8.240 nan 0.000 0.533 105 I N 2.638 123.259 120.570 0.085 0.000 2.452 105 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 105 I C 1.084 177.283 176.117 0.138 0.000 1.079 105 I CA 0.020 61.398 61.300 0.129 0.000 1.387 105 I CB 0.737 38.807 38.000 0.118 0.000 1.404 105 I HN 0.280 nan 8.210 nan 0.000 0.522 106 Q N 3.817 123.725 119.800 0.180 0.000 2.349 106 Q HA 0.135 4.475 4.340 -0.000 0.000 0.209 106 Q C 0.149 176.287 176.000 0.230 0.000 0.920 106 Q CA 0.662 56.561 55.803 0.160 0.000 0.901 106 Q CB 0.629 29.453 28.738 0.144 0.000 1.021 106 Q HN 0.642 nan 8.270 nan 0.000 0.519 107 H N -0.783 118.406 119.070 0.198 0.000 3.096 107 H HA 0.198 4.754 4.556 0.000 0.000 0.335 107 H C -2.040 173.511 175.328 0.371 0.000 0.990 107 H CA -0.827 55.391 56.048 0.284 0.000 1.393 107 H CB 1.159 31.143 29.762 0.370 0.000 1.742 107 H HN 0.044 nan 8.280 nan 0.000 0.501 108 Y N 7.135 127.652 120.300 0.361 0.000 2.712 108 Y HA 0.347 4.897 4.550 -0.000 0.000 0.328 108 Y C -1.071 174.891 175.900 0.104 0.000 0.995 108 Y CA -0.732 57.495 58.100 0.213 0.000 1.283 108 Y CB 0.141 38.665 38.460 0.107 0.000 1.092 108 Y HN 0.506 nan 8.280 nan 0.000 0.519 109 I N 6.844 127.430 120.570 0.027 0.000 2.337 109 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 109 I C -0.855 175.289 176.117 0.045 0.000 1.046 109 I CA -0.498 60.756 61.300 -0.076 0.000 1.324 109 I CB 0.304 38.146 38.000 -0.263 0.000 1.409 109 I HN 0.505 nan 8.210 nan 0.000 0.494 110 Y N 6.129 126.375 120.300 -0.091 0.000 2.341 110 Y HA 0.338 4.888 4.550 -0.000 0.000 0.337 110 Y C 0.221 176.229 175.900 0.180 0.000 1.014 110 Y CA -0.750 57.394 58.100 0.073 0.000 1.111 110 Y CB 1.765 40.415 38.460 0.317 0.000 1.194 110 Y HN 0.467 nan 8.280 nan 0.000 0.462 111 S N 4.457 119.927 115.700 -0.384 0.000 2.416 111 S HA 0.397 4.867 4.470 -0.000 0.000 0.287 111 S C -0.297 173.936 174.600 -0.612 0.000 1.139 111 S CA -0.191 57.842 58.200 -0.278 0.000 1.058 111 S CB -0.128 63.000 63.200 -0.121 0.000 0.967 111 S HN 0.733 nan 8.310 nan 0.000 0.495 112 S N 4.220 119.682 115.700 -0.397 0.000 2.718 112 S HA 0.839 5.309 4.470 -0.000 0.000 0.300 112 S C -0.974 173.255 174.600 -0.618 0.000 1.117 112 S CA -0.708 57.227 58.200 -0.442 0.000 1.002 112 S CB 0.643 63.660 63.200 -0.305 0.000 1.092 112 S HN 0.703 nan 8.310 nan 0.000 0.542 113 M N 2.033 121.422 119.600 -0.352 0.000 2.470 113 M HA 0.451 4.931 4.480 -0.000 0.000 0.285 113 M C -2.841 173.527 176.300 0.113 0.000 1.213 113 M CA -2.149 53.048 55.300 -0.172 0.000 0.901 113 M CB 1.479 34.001 32.600 -0.129 0.000 1.718 113 M HN 0.325 nan 8.290 nan 0.000 0.469 114 P HA 0.120 nan 4.420 nan 0.000 0.272 114 P C -0.637 176.784 177.300 0.202 0.000 1.223 114 P CA 0.013 63.150 63.100 0.061 0.000 0.784 114 P CB 0.544 32.143 31.700 -0.168 0.000 0.923 115 D N 0.680 121.158 120.400 0.130 0.000 2.485 115 D HA 0.095 4.735 4.640 -0.000 0.000 0.256 115 D C 0.651 177.156 176.300 0.343 0.000 1.141 115 D CA -0.306 53.853 54.000 0.265 0.000 0.942 115 D CB -0.321 40.606 40.800 0.213 0.000 1.003 115 D HN 0.291 nan 8.370 nan 0.000 0.507 116 H N 0.431 119.728 119.070 0.379 0.000 2.431 116 H HA -0.176 4.380 4.556 0.000 0.000 0.297 116 H C 2.094 177.677 175.328 0.426 0.000 1.115 116 H CA 2.006 58.359 56.048 0.509 0.000 1.277 116 H CB 0.172 30.142 29.762 0.348 0.000 1.372 116 H HN 0.349 nan 8.280 nan 0.000 0.516 117 S N -0.041 115.834 115.700 0.291 0.000 2.595 117 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 117 S C 1.470 176.008 174.600 -0.104 0.000 0.974 117 S CA 0.520 58.773 58.200 0.088 0.000 0.942 117 S CB -0.284 62.952 63.200 0.060 0.000 0.766 117 S HN 0.411 nan 8.310 nan 0.000 0.536 118 L N -0.861 120.205 121.223 -0.261 0.000 2.640 118 L HA 0.329 4.669 4.340 -0.000 0.000 0.230 118 L C 0.384 176.679 176.870 -0.959 0.000 1.123 118 L CA 0.158 54.600 54.840 -0.663 0.000 0.900 118 L CB 0.022 41.536 42.059 -0.908 0.000 1.146 118 L HN 0.363 nan 8.230 nan 0.000 0.484 119 Y N -0.823 119.390 120.300 -0.146 0.000 2.672 119 Y HA 0.587 5.137 4.550 -0.000 0.000 0.252 119 Y C 0.867 176.397 175.900 -0.617 0.000 1.132 119 Y CA -0.582 57.391 58.100 -0.213 0.000 1.228 119 Y CB 0.907 39.347 38.460 -0.034 0.000 1.310 119 Y HN -0.045 nan 8.280 nan 0.000 0.549 120 G N 0.288 108.612 108.800 -0.793 0.000 2.441 120 G HA2 0.283 4.243 3.960 -0.000 0.000 0.294 120 G HA3 0.283 4.243 3.960 -0.000 0.000 0.294 120 G C -2.724 171.566 174.900 -1.017 0.000 1.393 120 G CA -1.065 43.142 45.100 -1.488 0.000 0.796 120 G HN -0.310 nan 8.290 nan 0.000 0.494 121 P HA 0.134 nan 4.420 nan 0.000 0.258 121 P C -0.349 176.784 177.300 -0.279 0.000 1.403 121 P CA -0.029 62.831 63.100 -0.399 0.000 0.826 121 P CB -0.016 31.567 31.700 -0.196 0.000 1.414 122 W N 2.040 123.206 121.300 -0.223 0.000 2.213 122 W HA 0.368 5.028 4.660 -0.000 0.000 0.356 122 W C -1.898 174.529 176.519 -0.154 0.000 1.273 122 W CA -2.618 54.539 57.345 -0.313 0.000 1.391 122 W CB -0.902 28.404 29.460 -0.256 0.000 1.187 122 W HN -0.052 nan 8.180 nan 0.000 0.649 123 P HA 0.374 nan 4.420 nan 0.000 0.281 123 P C -0.974 176.385 177.300 0.099 0.000 1.264 123 P CA -0.435 62.698 63.100 0.056 0.000 0.824 123 P CB 1.080 32.781 31.700 0.000 0.000 1.092 124 A N 1.729 124.602 122.820 0.089 0.000 2.347 124 A HA 0.300 4.620 4.320 -0.000 0.000 0.287 124 A C 0.273 177.901 177.584 0.074 0.000 1.199 124 A CA -0.490 51.628 52.037 0.136 0.000 0.851 124 A CB -0.498 18.575 19.000 0.122 0.000 1.118 124 A HN 0.346 nan 8.150 nan 0.000 0.525 125 V N 6.543 126.509 119.914 0.087 0.000 2.425 125 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 125 V C -1.202 174.848 176.094 -0.074 0.000 1.017 125 V CA -0.437 61.790 62.300 -0.121 0.000 1.062 125 V CB 0.643 32.252 31.823 -0.358 0.000 0.997 125 V HN 0.837 nan 8.190 nan 0.000 0.476 126 P HA -0.215 nan 4.420 nan 0.000 0.219 126 P C 1.051 178.351 177.300 -0.001 0.000 1.153 126 P CA 1.841 64.918 63.100 -0.039 0.000 0.865 126 P CB 0.035 31.698 31.700 -0.062 0.000 0.788 127 M N -4.673 114.887 119.600 -0.068 0.000 2.484 127 M HA 0.181 4.661 4.480 -0.000 0.000 0.307 127 M C 0.331 176.812 176.300 0.301 0.000 1.149 127 M CA -0.090 55.244 55.300 0.057 0.000 0.972 127 M CB 0.449 33.060 32.600 0.018 0.000 1.400 127 M HN -0.016 nan 8.290 nan 0.000 0.508 128 W N -0.213 121.151 121.300 0.107 0.000 4.271 128 W HA 0.425 5.085 4.660 0.000 0.000 0.208 128 W C 2.285 178.903 176.519 0.165 0.000 0.940 128 W CA 0.402 57.821 57.345 0.123 0.000 2.040 128 W CB -1.144 28.395 29.460 0.132 0.000 0.875 128 W HN 0.153 nan 8.180 nan 0.000 0.877 129 A N 1.447 124.527 122.820 0.434 0.000 1.917 129 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 129 A C -0.273 177.504 177.584 0.320 0.000 1.182 129 A CA 2.337 54.586 52.037 0.352 0.000 0.633 129 A CB -1.942 17.221 19.000 0.273 0.000 0.819 129 A HN 0.145 nan 8.150 nan 0.000 0.448 130 P HA -0.109 nan 4.420 nan 0.000 0.218 130 P C 1.183 178.635 177.300 0.254 0.000 1.149 130 P CA 1.330 64.557 63.100 0.212 0.000 0.817 130 P CB -0.022 31.775 31.700 0.161 0.000 0.785 131 K N -1.457 119.124 120.400 0.301 0.000 2.057 131 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 131 K C 1.894 178.737 176.600 0.404 0.000 1.049 131 K CA 1.192 57.697 56.287 0.363 0.000 0.931 131 K CB -0.747 31.897 32.500 0.240 0.000 0.714 131 K HN 0.052 nan 8.250 nan 0.000 0.440 132 F N 2.097 122.166 119.950 0.198 0.000 2.202 132 F HA -0.239 4.288 4.527 -0.000 0.000 0.301 132 F C 2.026 177.904 175.800 0.130 0.000 1.082 132 F CA 1.470 59.569 58.000 0.165 0.000 1.313 132 F CB -0.400 38.717 39.000 0.196 0.000 1.024 132 F HN -0.035 nan 8.300 nan 0.000 0.495 133 T N -0.619 114.004 114.554 0.114 0.000 2.857 133 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 133 T C 2.193 176.883 174.700 -0.018 0.000 1.048 133 T CA 1.419 63.520 62.100 0.002 0.000 1.139 133 T CB -0.456 68.453 68.868 0.069 0.000 0.874 133 T HN 0.097 nan 8.240 nan 0.000 0.455 134 V N 1.531 121.475 119.914 0.050 0.000 2.548 134 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 134 V C 2.466 178.529 176.094 -0.051 0.000 1.055 134 V CA 1.611 63.908 62.300 -0.005 0.000 1.065 134 V CB -0.598 31.197 31.823 -0.048 0.000 0.681 134 V HN 0.556 nan 8.190 nan 0.000 0.462 135 E N 1.402 121.591 120.200 -0.018 0.000 2.038 135 E HA -0.337 4.013 4.350 -0.000 0.000 0.195 135 E C 2.087 178.498 176.600 -0.314 0.000 1.000 135 E CA 2.013 58.307 56.400 -0.177 0.000 0.803 135 E CB -0.289 29.128 29.700 -0.471 0.000 0.750 135 E HN 0.636 nan 8.360 nan 0.000 0.448 136 N N -0.640 117.847 118.700 -0.354 0.000 2.149 136 N HA -0.249 4.491 4.740 -0.000 0.000 0.188 136 N C 1.735 177.186 175.510 -0.099 0.000 1.019 136 N CA 1.604 54.493 53.050 -0.269 0.000 0.857 136 N CB -0.402 37.911 38.487 -0.289 0.000 0.997 136 N HN 0.383 nan 8.380 nan 0.000 0.426 137 Y N -0.200 120.010 120.300 -0.151 0.000 2.242 137 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 137 Y C 2.035 177.878 175.900 -0.095 0.000 1.137 137 Y CA 1.127 59.161 58.100 -0.110 0.000 1.181 137 Y CB -0.090 38.306 38.460 -0.106 0.000 0.989 137 Y HN -0.044 nan 8.280 nan 0.000 0.527 138 V N 0.861 120.738 119.914 -0.060 0.000 2.343 138 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 138 V C 2.301 178.356 176.094 -0.066 0.000 1.051 138 V CA 2.221 64.465 62.300 -0.094 0.000 1.036 138 V CB -0.554 31.370 31.823 0.167 0.000 0.654 138 V HN 0.365 nan 8.190 nan 0.000 0.451 139 R N -0.323 120.201 120.500 0.040 0.000 2.105 139 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 139 R C 2.401 178.648 176.300 -0.088 0.000 1.135 139 R CA 1.854 57.969 56.100 0.025 0.000 0.967 139 R CB -0.374 29.916 30.300 -0.018 0.000 0.861 139 R HN 0.598 nan 8.270 nan 0.000 0.442 140 Q N 1.017 120.716 119.800 -0.169 0.000 2.084 140 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 140 Q C 1.983 177.829 176.000 -0.256 0.000 0.978 140 Q CA 1.310 56.989 55.803 -0.208 0.000 0.844 140 Q CB -0.006 28.582 28.738 -0.249 0.000 0.898 140 Q HN 0.356 nan 8.270 nan 0.000 0.426 141 L N -0.845 120.152 121.223 -0.376 0.000 2.362 141 L HA 0.017 4.357 4.340 -0.000 0.000 0.219 141 L C 1.350 178.097 176.870 -0.205 0.000 1.134 141 L CA 0.642 55.280 54.840 -0.336 0.000 0.807 141 L CB -0.280 41.517 42.059 -0.436 0.000 0.927 141 L HN 0.631 nan 8.230 nan 0.000 0.447 142 G N 0.395 109.100 108.800 -0.157 0.000 2.136 142 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 142 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 142 G C 0.209 175.058 174.900 -0.085 0.000 0.989 142 G CA -0.291 44.753 45.100 -0.094 0.000 0.682 142 G HN 0.223 nan 8.290 nan 0.000 0.522 143 L N 1.873 123.021 121.223 -0.126 0.000 2.455 143 L HA 0.262 4.603 4.340 -0.000 0.000 0.272 143 L C -1.176 175.685 176.870 -0.015 0.000 1.174 143 L CA -1.583 53.185 54.840 -0.121 0.000 0.869 143 L CB 0.392 42.276 42.059 -0.292 0.000 1.130 143 L HN 0.018 nan 8.230 nan 0.000 0.474 144 P HA 0.012 nan 4.420 nan 0.000 0.258 144 P C -0.707 176.698 177.300 0.176 0.000 1.214 144 P CA 0.091 63.236 63.100 0.074 0.000 0.872 144 P CB 0.399 32.130 31.700 0.052 0.000 0.890 145 S N 2.369 118.166 115.700 0.162 0.000 2.704 145 S HA 0.841 5.311 4.470 -0.000 0.000 0.296 145 S C -0.546 174.120 174.600 0.109 0.000 1.138 145 S CA -0.637 57.649 58.200 0.143 0.000 0.875 145 S CB 1.763 64.911 63.200 -0.087 0.000 1.151 145 S HN 0.297 nan 8.310 nan 0.000 0.500 146 T N 1.172 115.660 114.554 -0.109 0.000 2.956 146 T HA 0.600 4.950 4.350 -0.000 0.000 0.312 146 T C -1.720 172.776 174.700 -0.340 0.000 1.151 146 T CA -0.376 61.727 62.100 0.004 0.000 1.024 146 T CB 0.686 69.671 68.868 0.195 0.000 1.140 146 T HN 0.495 nan 8.240 nan 0.000 0.473 147 F N 1.845 121.966 119.950 0.285 0.000 2.482 147 F HA 0.658 5.185 4.527 -0.000 0.000 0.331 147 F C 0.249 176.211 175.800 0.270 0.000 1.115 147 F CA -1.054 57.126 58.000 0.301 0.000 0.955 147 F CB 1.727 40.973 39.000 0.411 0.000 1.136 147 F HN 0.386 nan 8.300 nan 0.000 0.452 148 V N 0.368 120.454 119.914 0.286 0.000 2.628 148 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 148 V C -1.486 174.717 176.094 0.182 0.000 1.045 148 V CA -1.084 61.332 62.300 0.193 0.000 0.905 148 V CB 1.564 33.386 31.823 -0.002 0.000 0.997 148 V HN 0.696 nan 8.190 nan 0.000 0.436 149 Y N 2.611 122.862 120.300 -0.082 0.000 2.338 149 Y HA 0.749 5.299 4.550 -0.000 0.000 0.328 149 Y C 0.665 176.552 175.900 -0.022 0.000 0.965 149 Y CA -0.615 57.440 58.100 -0.074 0.000 1.208 149 Y CB 1.898 40.135 38.460 -0.372 0.000 1.132 149 Y HN 1.020 nan 8.280 nan 0.000 0.469 150 A N 2.701 125.642 122.820 0.202 0.000 2.363 150 A HA 0.613 4.933 4.320 -0.000 0.000 0.270 150 A C 0.713 178.410 177.584 0.188 0.000 1.121 150 A CA 0.078 52.227 52.037 0.186 0.000 0.800 150 A CB 0.117 19.250 19.000 0.223 0.000 1.052 150 A HN 0.855 nan 8.150 nan 0.000 0.493 151 G N 0.700 109.522 108.800 0.036 0.000 2.616 151 G HA2 0.480 4.440 3.960 -0.000 0.000 0.268 151 G HA3 0.480 4.440 3.960 -0.000 0.000 0.268 151 G C 0.340 175.036 174.900 -0.340 0.000 1.213 151 G CA -0.734 44.143 45.100 -0.371 0.000 0.926 151 G HN 1.028 nan 8.290 nan 0.000 0.523 152 I N -1.130 119.001 120.570 -0.732 0.000 2.556 152 I HA 0.141 4.311 4.170 -0.000 0.000 0.284 152 I C -0.554 175.509 176.117 -0.091 0.000 1.114 152 I CA -0.869 60.137 61.300 -0.491 0.000 1.418 152 I CB 0.186 37.685 38.000 -0.834 0.000 1.394 152 I HN 0.182 nan 8.210 nan 0.000 0.552 153 Y N 5.366 125.525 120.300 -0.234 0.000 2.620 153 Y HA 0.033 4.583 4.550 -0.000 0.000 0.330 153 Y C 1.405 177.222 175.900 -0.138 0.000 1.186 153 Y CA -0.337 57.679 58.100 -0.140 0.000 1.467 153 Y CB -0.286 38.087 38.460 -0.145 0.000 1.262 153 Y HN 0.580 nan 8.280 nan 0.000 0.550 154 N N 1.958 120.653 118.700 -0.008 0.000 2.223 154 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 154 N C 1.145 176.332 175.510 -0.538 0.000 1.016 154 N CA 1.198 54.055 53.050 -0.322 0.000 0.863 154 N CB -0.220 37.850 38.487 -0.694 0.000 0.983 154 N HN 0.643 nan 8.380 nan 0.000 0.429 155 N N 0.471 118.966 118.700 -0.341 0.000 2.362 155 N HA 0.017 4.757 4.740 -0.000 0.000 0.211 155 N C 0.144 175.725 175.510 0.120 0.000 1.170 155 N CA 0.033 53.078 53.050 -0.009 0.000 0.828 155 N CB -0.171 38.438 38.487 0.203 0.000 1.034 155 N HN 0.085 nan 8.380 nan 0.000 0.475 156 N N 0.206 118.848 118.700 -0.097 0.000 2.409 156 N HA -0.007 4.733 4.740 -0.000 0.000 0.179 156 N C -0.267 175.241 175.510 -0.003 0.000 1.032 156 N CA 0.242 53.184 53.050 -0.180 0.000 0.898 156 N CB -0.123 37.905 38.487 -0.765 0.000 0.971 156 N HN 0.151 nan 8.380 nan 0.000 0.441 157 F N 1.060 121.073 119.950 0.105 0.000 2.563 157 F HA 0.131 4.658 4.527 -0.000 0.000 0.363 157 F C 1.263 177.300 175.800 0.396 0.000 1.123 157 F CA 0.407 58.494 58.000 0.144 0.000 1.307 157 F CB 0.655 39.601 39.000 -0.090 0.000 1.115 157 F HN -0.269 nan 8.300 nan 0.000 0.592 158 T N 0.668 115.598 114.554 0.626 0.000 2.893 158 T HA 0.187 4.537 4.350 -0.000 0.000 0.337 158 T C 0.271 175.222 174.700 0.418 0.000 1.587 158 T CA -0.323 62.105 62.100 0.546 0.000 1.066 158 T CB 1.385 70.469 68.868 0.359 0.000 1.414 158 T HN 0.521 nan 8.240 nan 0.000 0.488 159 S N 2.337 118.249 115.700 0.353 0.000 2.527 159 S HA 0.320 4.790 4.470 -0.000 0.000 0.222 159 S C 0.902 175.582 174.600 0.134 0.000 0.985 159 S CA -0.170 58.200 58.200 0.284 0.000 0.921 159 S CB -0.565 62.825 63.200 0.317 0.000 0.772 159 S HN 0.547 nan 8.310 nan 0.000 0.529 160 L N 2.680 123.929 121.223 0.044 0.000 2.473 160 L HA 0.224 4.564 4.340 -0.000 0.000 0.268 160 L C -1.587 175.191 176.870 -0.152 0.000 1.215 160 L CA -1.338 53.406 54.840 -0.159 0.000 0.823 160 L CB -0.159 41.623 42.059 -0.462 0.000 1.099 160 L HN 0.086 nan 8.230 nan 0.000 0.483 161 P HA -0.046 nan 4.420 nan 0.000 0.277 161 P C -0.778 176.633 177.300 0.185 0.000 1.617 161 P CA 0.490 63.592 63.100 0.004 0.000 0.829 161 P CB -0.516 31.197 31.700 0.021 0.000 1.774 162 Y N 0.898 121.297 120.300 0.165 0.000 2.323 162 Y HA 0.306 4.856 4.550 -0.000 0.000 0.331 162 Y C -1.464 174.560 175.900 0.207 0.000 1.092 162 Y CA -3.419 54.795 58.100 0.191 0.000 1.150 162 Y CB 0.649 39.234 38.460 0.209 0.000 1.200 162 Y HN 0.002 nan 8.280 nan 0.000 0.472 163 P HA -0.163 nan 4.420 nan 0.000 0.266 163 P C 0.431 177.840 177.300 0.182 0.000 1.180 163 P CA 0.477 63.694 63.100 0.196 0.000 0.765 163 P CB 0.541 32.288 31.700 0.079 0.000 0.806 164 L N 1.965 123.200 121.223 0.019 0.000 5.241 164 L HA -0.266 4.074 4.340 -0.000 0.000 0.408 164 L C 0.077 176.814 176.870 -0.222 0.000 0.834 164 L CA 1.994 56.719 54.840 -0.191 0.000 1.936 164 L CB -1.700 40.133 42.059 -0.376 0.000 1.221 164 L HN 0.427 nan 8.230 nan 0.000 0.617 165 F N 0.796 120.964 119.950 0.364 0.000 2.542 165 F HA 0.466 4.993 4.527 0.000 0.000 0.323 165 F C 0.733 176.672 175.800 0.231 0.000 1.411 165 F CA -0.148 57.963 58.000 0.185 0.000 1.124 165 F CB 0.386 39.226 39.000 -0.267 0.000 1.331 165 F HN 0.124 nan 8.300 nan 0.000 0.560 166 Q N 2.176 122.258 119.800 0.469 0.000 2.347 166 Q HA 0.420 4.760 4.340 -0.000 0.000 0.262 166 Q C -0.636 175.568 176.000 0.340 0.000 0.980 166 Q CA -1.036 54.990 55.803 0.372 0.000 0.867 166 Q CB 1.482 30.383 28.738 0.271 0.000 1.242 166 Q HN 0.361 nan 8.270 nan 0.000 0.453 167 M N 4.502 124.228 119.600 0.210 0.000 2.664 167 M HA 0.191 4.671 4.480 -0.000 0.000 0.332 167 M C -0.712 175.739 176.300 0.253 0.000 1.354 167 M CA 0.021 55.299 55.300 -0.037 0.000 1.399 167 M CB 0.245 32.506 32.600 -0.565 0.000 1.224 167 M HN 0.529 nan 8.290 nan 0.000 0.479 168 E N 2.555 122.888 120.200 0.221 0.000 2.360 168 E HA 0.152 4.502 4.350 -0.000 0.000 0.269 168 E C -1.180 175.444 176.600 0.039 0.000 1.022 168 E CA -0.467 56.013 56.400 0.133 0.000 0.887 168 E CB 0.735 30.418 29.700 -0.029 0.000 0.990 168 E HN 0.647 nan 8.360 nan 0.000 0.426 169 L N 6.301 127.399 121.223 -0.209 0.000 2.282 169 L HA 0.212 4.552 4.340 -0.000 0.000 0.287 169 L C -0.741 175.847 176.870 -0.470 0.000 1.075 169 L CA -0.257 54.091 54.840 -0.821 0.000 0.839 169 L CB 0.433 42.091 42.059 -0.670 0.000 1.219 169 L HN 0.649 nan 8.230 nan 0.000 0.434 170 M N 6.224 125.551 119.600 -0.455 0.000 2.232 170 M HA 0.245 4.725 4.480 -0.000 0.000 0.321 170 M C -1.117 175.049 176.300 -0.224 0.000 1.101 170 M CA -2.423 52.725 55.300 -0.252 0.000 1.181 170 M CB -0.436 32.053 32.600 -0.185 0.000 1.432 170 M HN 0.279 nan 8.290 nan 0.000 0.457 171 P HA -0.153 nan 4.420 nan 0.000 0.215 171 P C 0.463 177.709 177.300 -0.091 0.000 1.157 171 P CA 1.320 64.362 63.100 -0.097 0.000 0.868 171 P CB -0.097 31.565 31.700 -0.063 0.000 0.788 172 D N -1.091 119.257 120.400 -0.086 0.000 2.379 172 D HA -0.002 4.638 4.640 -0.000 0.000 0.243 172 D C 1.313 177.563 176.300 -0.083 0.000 1.088 172 D CA 0.837 54.798 54.000 -0.066 0.000 0.925 172 D CB -1.264 39.506 40.800 -0.049 0.000 0.888 172 D HN 0.293 nan 8.370 nan 0.000 0.529 173 G N 0.087 108.803 108.800 -0.139 0.000 2.162 173 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 173 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 173 G C 0.483 175.243 174.900 -0.233 0.000 0.976 173 G CA 0.752 45.750 45.100 -0.170 0.000 0.655 173 G HN 0.806 nan 8.290 nan 0.000 0.533 174 T N -1.925 112.490 114.554 -0.230 0.000 2.912 174 T HA 0.755 5.105 4.350 -0.000 0.000 0.280 174 T C -0.247 174.241 174.700 -0.353 0.000 0.989 174 T CA -0.772 61.227 62.100 -0.169 0.000 0.995 174 T CB 2.055 70.888 68.868 -0.058 0.000 1.077 174 T HN 0.308 nan 8.240 nan 0.000 0.531 175 F N 0.160 120.057 119.950 -0.088 0.000 2.508 175 F HA 0.570 5.097 4.527 0.000 0.000 0.325 175 F C 0.569 176.328 175.800 -0.067 0.000 1.090 175 F CA -0.772 57.157 58.000 -0.119 0.000 0.945 175 F CB 2.175 41.070 39.000 -0.175 0.000 1.156 175 F HN 0.657 nan 8.300 nan 0.000 0.463 176 E N 1.822 122.106 120.200 0.140 0.000 2.292 176 E HA 0.182 4.532 4.350 -0.000 0.000 0.272 176 E C -1.954 174.736 176.600 0.149 0.000 0.881 176 E CA -0.850 55.611 56.400 0.101 0.000 0.754 176 E CB 2.538 32.227 29.700 -0.019 0.000 1.201 176 E HN 0.522 nan 8.360 nan 0.000 0.425 177 W N 4.193 125.514 121.300 0.035 0.000 2.475 177 W HA 0.319 4.979 4.660 -0.000 0.000 0.320 177 W C -1.224 175.364 176.519 0.116 0.000 1.022 177 W CA -0.651 56.757 57.345 0.104 0.000 1.240 177 W CB 0.472 30.070 29.460 0.229 0.000 1.328 177 W HN 0.539 nan 8.180 nan 0.000 0.439 178 H N 4.915 123.872 119.070 -0.188 0.000 2.541 178 H HA 0.739 5.295 4.556 -0.000 0.000 0.316 178 H C -0.208 174.809 175.328 -0.518 0.000 1.043 178 H CA -0.671 55.104 56.048 -0.454 0.000 1.232 178 H CB 1.209 30.843 29.762 -0.214 0.000 1.406 178 H HN 0.476 nan 8.280 nan 0.000 0.469 179 A N 4.196 126.654 122.820 -0.604 0.000 2.594 179 A HA 0.376 4.696 4.320 -0.000 0.000 0.291 179 A C -2.404 174.952 177.584 -0.381 0.000 1.105 179 A CA -1.599 50.169 52.037 -0.448 0.000 0.694 179 A CB 1.408 20.157 19.000 -0.418 0.000 1.291 179 A HN 0.399 nan 8.150 nan 0.000 0.410 180 P HA 0.061 nan 4.420 nan 0.000 0.229 180 P C -0.038 177.101 177.300 -0.268 0.000 1.160 180 P CA 0.534 63.406 63.100 -0.380 0.000 0.777 180 P CB -0.109 31.330 31.700 -0.436 0.000 0.814 181 F N 0.799 120.739 119.950 -0.017 0.000 2.602 181 F HA -0.008 4.519 4.527 -0.000 0.000 0.367 181 F C 1.450 177.295 175.800 0.075 0.000 1.126 181 F CA -0.240 57.779 58.000 0.032 0.000 1.321 181 F CB -0.459 38.523 39.000 -0.030 0.000 1.094 181 F HN -0.099 nan 8.300 nan 0.000 0.594 182 D N 3.694 124.247 120.400 0.254 0.000 2.414 182 D HA 0.058 4.698 4.640 -0.000 0.000 0.242 182 D C -1.841 174.523 176.300 0.106 0.000 1.129 182 D CA -1.425 52.672 54.000 0.163 0.000 0.885 182 D CB 1.617 42.492 40.800 0.125 0.000 1.198 182 D HN 0.173 nan 8.370 nan 0.000 0.437 183 P HA 0.040 nan 4.420 nan 0.000 0.236 183 P C 0.022 177.315 177.300 -0.013 0.000 1.177 183 P CA 0.602 63.679 63.100 -0.038 0.000 0.773 183 P CB 0.389 32.229 31.700 0.232 0.000 0.878 184 D N -1.376 119.047 120.400 0.039 0.000 2.417 184 D HA 0.100 4.740 4.640 -0.000 0.000 0.207 184 D C 0.717 177.048 176.300 0.050 0.000 1.075 184 D CA 0.072 54.099 54.000 0.045 0.000 0.851 184 D CB 0.505 41.336 40.800 0.052 0.000 0.976 184 D HN 0.221 nan 8.370 nan 0.000 0.505 185 I N 2.960 123.565 120.570 0.058 0.000 2.337 185 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 185 I C -2.340 173.815 176.117 0.063 0.000 1.046 185 I CA -1.865 59.476 61.300 0.069 0.000 1.324 185 I CB 1.288 39.343 38.000 0.093 0.000 1.409 185 I HN -0.424 nan 8.210 nan 0.000 0.494 186 P HA 0.188 nan 4.420 nan 0.000 0.268 186 P C -0.905 176.394 177.300 -0.001 0.000 1.204 186 P CA 0.087 63.224 63.100 0.063 0.000 0.768 186 P CB 0.578 32.312 31.700 0.057 0.000 0.842 187 L N 5.186 126.379 121.223 -0.052 0.000 2.333 187 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 187 L C -2.204 174.323 176.870 -0.572 0.000 1.010 187 L CA -2.600 52.020 54.840 -0.366 0.000 0.818 187 L CB 2.385 44.080 42.059 -0.606 0.000 1.306 187 L HN 0.200 nan 8.230 nan 0.000 0.430 188 P HA 0.081 nan 4.420 nan 0.000 0.281 188 P C -1.518 175.258 177.300 -0.875 0.000 1.286 188 P CA -0.210 62.495 63.100 -0.660 0.000 0.772 188 P CB 0.251 31.535 31.700 -0.694 0.000 0.862 189 W N 4.286 125.435 121.300 -0.251 0.000 2.578 189 W HA 0.637 5.297 4.660 -0.000 0.000 0.353 189 W C -0.200 176.255 176.519 -0.106 0.000 1.088 189 W CA -0.668 56.561 57.345 -0.193 0.000 1.235 189 W CB 1.433 30.820 29.460 -0.123 0.000 1.362 189 W HN 0.193 nan 8.180 nan 0.000 0.592 190 L N 1.862 123.215 121.223 0.216 0.000 2.505 190 L HA 0.375 4.715 4.340 -0.000 0.000 0.259 190 L C -1.354 175.568 176.870 0.088 0.000 0.952 190 L CA -0.414 54.536 54.840 0.183 0.000 0.840 190 L CB 2.041 44.174 42.059 0.124 0.000 1.358 190 L HN 0.328 nan 8.230 nan 0.000 0.409 191 D N 3.534 123.963 120.400 0.048 0.000 2.499 191 D HA 0.411 5.051 4.640 -0.000 0.000 0.225 191 D C 0.968 177.210 176.300 -0.097 0.000 1.124 191 D CA 0.588 54.564 54.000 -0.039 0.000 0.938 191 D CB 1.721 42.514 40.800 -0.012 0.000 1.014 191 D HN 0.794 nan 8.370 nan 0.000 0.517 192 A N 3.909 126.543 122.820 -0.310 0.000 1.870 192 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 192 A C 1.914 179.381 177.584 -0.196 0.000 1.224 192 A CA 1.670 53.440 52.037 -0.445 0.000 0.650 192 A CB -0.398 17.988 19.000 -1.023 0.000 0.836 192 A HN 0.628 nan 8.150 nan 0.000 0.454 193 E N -2.057 118.083 120.200 -0.099 0.000 2.058 193 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 193 E C 2.201 178.800 176.600 -0.002 0.000 0.997 193 E CA 1.215 57.601 56.400 -0.024 0.000 0.801 193 E CB -0.295 29.430 29.700 0.041 0.000 0.746 193 E HN 0.787 nan 8.360 nan 0.000 0.450 194 H N 0.674 119.717 119.070 -0.045 0.000 2.333 194 H HA -0.068 4.488 4.556 -0.000 0.000 0.302 194 H C 1.041 176.329 175.328 -0.068 0.000 1.075 194 H CA 1.471 57.508 56.048 -0.020 0.000 1.348 194 H CB 0.395 30.182 29.762 0.042 0.000 1.393 194 H HN 0.134 nan 8.280 nan 0.000 0.509 195 D N -0.391 120.076 120.400 0.111 0.000 2.423 195 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 195 D C 2.299 178.485 176.300 -0.190 0.000 1.068 195 D CA 0.084 54.045 54.000 -0.066 0.000 0.860 195 D CB 0.465 41.133 40.800 -0.221 0.000 0.992 195 D HN 0.171 nan 8.370 nan 0.000 0.504 196 V N 1.553 121.378 119.914 -0.148 0.000 2.295 196 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 196 V C 2.616 178.532 176.094 -0.297 0.000 1.049 196 V CA 2.230 64.421 62.300 -0.181 0.000 1.024 196 V CB -0.945 30.776 31.823 -0.171 0.000 0.648 196 V HN 0.225 nan 8.190 nan 0.000 0.447 197 G N 0.709 109.334 108.800 -0.292 0.000 2.545 197 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 197 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 197 G C -0.170 174.488 174.900 -0.404 0.000 1.218 197 G CA 1.394 46.309 45.100 -0.309 0.000 0.787 197 G HN 0.508 nan 8.290 nan 0.000 0.571 198 P HA -0.103 nan 4.420 nan 0.000 0.215 198 P C 2.213 179.175 177.300 -0.564 0.000 1.157 198 P CA 2.264 64.843 63.100 -0.869 0.000 0.874 198 P CB -0.191 30.288 31.700 -2.036 0.000 0.790 199 A N -0.487 122.070 122.820 -0.439 0.000 1.858 199 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 199 A C 2.239 179.658 177.584 -0.276 0.000 1.190 199 A CA 1.584 53.530 52.037 -0.152 0.000 0.617 199 A CB -1.711 17.321 19.000 0.054 0.000 0.827 199 A HN 0.095 nan 8.150 nan 0.000 0.443 200 L N -0.689 120.290 121.223 -0.407 0.000 2.127 200 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 200 L C 2.618 179.187 176.870 -0.500 0.000 1.089 200 L CA 0.988 55.461 54.840 -0.613 0.000 0.757 200 L CB -0.606 40.980 42.059 -0.789 0.000 0.899 200 L HN 0.411 nan 8.230 nan 0.000 0.434 201 L N -0.373 120.694 121.223 -0.260 0.000 2.017 201 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 201 L C 2.764 179.635 176.870 0.002 0.000 1.073 201 L CA 1.330 56.136 54.840 -0.057 0.000 0.745 201 L CB -0.181 41.829 42.059 -0.081 0.000 0.894 201 L HN 0.331 nan 8.230 nan 0.000 0.432 202 Q N 0.289 120.061 119.800 -0.046 0.000 2.167 202 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 202 Q C 1.921 177.954 176.000 0.055 0.000 0.970 202 Q CA 1.668 57.500 55.803 0.048 0.000 0.855 202 Q CB -0.244 28.545 28.738 0.085 0.000 0.911 202 Q HN 0.544 nan 8.270 nan 0.000 0.438 203 I N -0.789 119.701 120.570 -0.132 0.000 2.252 203 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 203 I C 1.777 177.938 176.117 0.074 0.000 1.102 203 I CA 0.987 62.170 61.300 -0.196 0.000 1.385 203 I CB -0.317 37.334 38.000 -0.581 0.000 1.064 203 I HN 0.173 nan 8.210 nan 0.000 0.414 204 F N 1.084 121.025 119.950 -0.015 0.000 2.134 204 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 204 F C 2.574 178.478 175.800 0.173 0.000 1.097 204 F CA 0.993 59.031 58.000 0.063 0.000 1.264 204 F CB -0.149 38.805 39.000 -0.077 0.000 1.001 204 F HN -0.067 nan 8.300 nan 0.000 0.479 205 K N 0.561 121.158 120.400 0.328 0.000 2.281 205 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 205 K C 1.052 177.803 176.600 0.250 0.000 1.046 205 K CA 1.601 58.040 56.287 0.253 0.000 0.938 205 K CB -0.207 32.411 32.500 0.197 0.000 0.737 205 K HN 0.115 nan 8.250 nan 0.000 0.458 206 D N -0.611 119.981 120.400 0.321 0.000 2.301 206 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 206 D C 0.595 177.062 176.300 0.278 0.000 0.979 206 D CA 1.112 55.302 54.000 0.316 0.000 0.874 206 D CB 0.225 41.328 40.800 0.505 0.000 0.968 206 D HN 0.337 nan 8.370 nan 0.000 0.510 207 G N 1.106 110.134 108.800 0.379 0.000 2.814 207 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.677 207 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.677 207 G C -1.994 172.863 174.900 -0.071 0.000 1.429 207 G CA -0.258 44.950 45.100 0.179 0.000 0.868 207 G HN -0.029 nan 8.290 nan 0.000 0.553 208 P HA -0.094 nan 4.420 nan 0.000 0.230 208 P C 1.711 178.969 177.300 -0.071 0.000 1.158 208 P CA 1.523 64.447 63.100 -0.294 0.000 0.769 208 P CB 0.062 31.586 31.700 -0.294 0.000 0.807 209 Q N 0.786 120.550 119.800 -0.059 0.000 2.181 209 Q HA -0.173 4.167 4.340 -0.000 0.000 0.205 209 Q C 1.796 177.747 176.000 -0.081 0.000 0.980 209 Q CA 1.576 57.352 55.803 -0.045 0.000 0.862 209 Q CB -0.578 28.142 28.738 -0.031 0.000 0.905 209 Q HN 0.216 nan 8.270 nan 0.000 0.429 210 K N 0.171 120.488 120.400 -0.139 0.000 2.286 210 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 210 K C 0.992 177.291 176.600 -0.502 0.000 1.078 210 K CA 0.615 56.665 56.287 -0.395 0.000 0.957 210 K CB -0.297 31.852 32.500 -0.584 0.000 1.018 210 K HN 0.245 nan 8.250 nan 0.000 0.484 211 W N 1.627 122.985 121.300 0.097 0.000 3.278 211 W HA 0.327 4.987 4.660 0.000 0.000 0.308 211 W C 0.030 176.767 176.519 0.362 0.000 1.253 211 W CA -0.836 56.640 57.345 0.219 0.000 1.759 211 W CB -0.012 29.572 29.460 0.207 0.000 1.093 211 W HN -0.004 nan 8.180 nan 0.000 0.648 212 N N 0.966 119.889 118.700 0.372 0.000 2.440 212 N HA 0.214 4.954 4.740 -0.000 0.000 0.265 212 N C 1.107 176.740 175.510 0.206 0.000 1.239 212 N CA 1.887 55.084 53.050 0.244 0.000 0.909 212 N CB 0.647 39.190 38.487 0.093 0.000 1.066 212 N HN 0.266 nan 8.380 nan 0.000 0.474 213 G N 2.122 111.061 108.800 0.231 0.000 2.199 213 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 213 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 213 G C -0.061 174.941 174.900 0.170 0.000 0.982 213 G CA 0.029 45.239 45.100 0.183 0.000 0.632 213 G HN 0.748 nan 8.290 nan 0.000 0.529 214 H N 0.550 119.845 119.070 0.376 0.000 2.562 214 H HA 0.482 5.038 4.556 -0.000 0.000 0.352 214 H C 0.688 176.270 175.328 0.424 0.000 1.125 214 H CA 0.093 56.377 56.048 0.393 0.000 1.379 214 H CB 0.723 30.819 29.762 0.557 0.000 1.464 214 H HN 0.265 nan 8.280 nan 0.000 0.563 215 R N 2.337 123.106 120.500 0.450 0.000 2.338 215 R HA 0.485 4.825 4.340 -0.000 0.000 0.317 215 R C -0.339 176.166 176.300 0.341 0.000 0.968 215 R CA -0.446 55.900 56.100 0.409 0.000 0.849 215 R CB 1.211 31.608 30.300 0.163 0.000 1.128 215 R HN 0.455 nan 8.270 nan 0.000 0.448 216 I N 1.679 122.407 120.570 0.264 0.000 2.498 216 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 216 I C -0.185 175.844 176.117 -0.147 0.000 1.032 216 I CA -1.022 60.297 61.300 0.031 0.000 1.073 216 I CB 2.227 40.100 38.000 -0.212 0.000 1.251 216 I HN 0.610 nan 8.210 nan 0.000 0.426 217 A N 7.369 129.921 122.820 -0.447 0.000 2.343 217 A HA 0.476 4.796 4.320 -0.000 0.000 0.305 217 A C -0.080 177.203 177.584 -0.502 0.000 1.308 217 A CA -0.309 51.213 52.037 -0.858 0.000 0.949 217 A CB -0.087 18.144 19.000 -1.282 0.000 1.148 217 A HN 0.754 nan 8.150 nan 0.000 0.545 218 L N 3.509 124.539 121.223 -0.321 0.000 2.384 218 L HA 0.208 4.548 4.340 -0.000 0.000 0.258 218 L C 0.599 177.319 176.870 -0.250 0.000 1.266 218 L CA 0.170 54.848 54.840 -0.270 0.000 1.162 218 L CB -0.268 41.740 42.059 -0.084 0.000 1.375 218 L HN 0.745 nan 8.230 nan 0.000 0.420 219 T N -0.430 113.828 114.554 -0.494 0.000 2.971 219 T HA 0.414 4.764 4.350 -0.000 0.000 0.304 219 T C 0.150 174.444 174.700 -0.676 0.000 1.038 219 T CA -0.345 61.547 62.100 -0.347 0.000 1.007 219 T CB 0.864 69.612 68.868 -0.201 0.000 1.055 219 T HN 0.215 nan 8.240 nan 0.000 0.451 220 F N 2.271 122.045 119.950 -0.294 0.000 2.704 220 F HA 0.397 4.924 4.527 -0.000 0.000 0.304 220 F C 1.104 176.429 175.800 -0.792 0.000 1.094 220 F CA -0.509 57.102 58.000 -0.648 0.000 1.275 220 F CB 0.693 39.256 39.000 -0.729 0.000 1.073 220 F HN 0.714 nan 8.300 nan 0.000 0.586 221 E N -0.265 119.782 120.200 -0.256 0.000 2.388 221 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 221 E C -1.315 175.300 176.600 0.026 0.000 1.019 221 E CA -0.955 55.349 56.400 -0.159 0.000 0.806 221 E CB 1.839 31.489 29.700 -0.082 0.000 1.246 221 E HN -0.053 nan 8.360 nan 0.000 0.443 222 T N 1.146 115.728 114.554 0.048 0.000 2.812 222 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 222 T C -0.288 174.523 174.700 0.185 0.000 0.990 222 T CA -0.709 61.458 62.100 0.112 0.000 0.960 222 T CB 0.587 69.466 68.868 0.017 0.000 0.948 222 T HN 0.431 nan 8.240 nan 0.000 0.438 223 L N 2.419 123.857 121.223 0.359 0.000 2.409 223 L HA 0.658 4.998 4.340 -0.000 0.000 0.262 223 L C 0.336 177.399 176.870 0.321 0.000 0.992 223 L CA -1.174 53.824 54.840 0.263 0.000 0.817 223 L CB 2.674 44.799 42.059 0.110 0.000 1.350 223 L HN 0.924 nan 8.230 nan 0.000 0.411 224 S N 0.583 116.386 115.700 0.172 0.000 2.586 224 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 224 S C -2.103 172.562 174.600 0.108 0.000 1.281 224 S CA -1.189 57.083 58.200 0.119 0.000 1.035 224 S CB 1.606 64.840 63.200 0.057 0.000 0.962 224 S HN 0.388 nan 8.310 nan 0.000 0.512 225 P HA -0.193 nan 4.420 nan 0.000 0.219 225 P C 1.555 178.805 177.300 -0.083 0.000 1.158 225 P CA 1.102 64.103 63.100 -0.166 0.000 0.895 225 P CB -0.122 30.731 31.700 -1.412 0.000 0.792 226 V N -0.583 119.269 119.914 -0.104 0.000 2.332 226 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 226 V C 2.448 178.586 176.094 0.074 0.000 1.055 226 V CA 2.019 64.351 62.300 0.052 0.000 1.038 226 V CB -1.284 30.576 31.823 0.061 0.000 0.651 226 V HN 0.238 nan 8.190 nan 0.000 0.450 227 Q N -0.808 119.025 119.800 0.055 0.000 2.119 227 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 227 Q C 2.328 178.336 176.000 0.013 0.000 0.972 227 Q CA 1.555 57.381 55.803 0.038 0.000 0.847 227 Q CB -0.351 28.410 28.738 0.038 0.000 0.903 227 Q HN 0.542 nan 8.270 nan 0.000 0.433 228 V N 0.591 120.516 119.914 0.018 0.000 2.255 228 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 228 V C 2.359 178.476 176.094 0.039 0.000 1.051 228 V CA 1.766 64.025 62.300 -0.068 0.000 1.018 228 V CB -0.607 31.171 31.823 -0.075 0.000 0.641 228 V HN 0.534 nan 8.190 nan 0.000 0.445 229 C N 0.117 119.474 119.300 0.095 0.000 2.425 229 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 229 C C 3.051 178.091 174.990 0.084 0.000 1.280 229 C CA 0.649 59.725 59.018 0.097 0.000 1.744 229 C CB -1.406 26.450 27.740 0.194 0.000 1.989 229 C HN 0.648 nan 8.230 nan 0.000 0.491 230 A N 0.192 123.050 122.820 0.064 0.000 2.019 230 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 230 A C 2.275 179.861 177.584 0.003 0.000 1.164 230 A CA 1.892 53.953 52.037 0.039 0.000 0.644 230 A CB -0.546 18.474 19.000 0.033 0.000 0.805 230 A HN 0.570 nan 8.150 nan 0.000 0.449 231 A N -1.072 121.732 122.820 -0.027 0.000 1.855 231 A HA 0.150 4.470 4.320 -0.000 0.000 0.213 231 A C 1.875 179.350 177.584 -0.183 0.000 1.195 231 A CA 1.181 53.146 52.037 -0.120 0.000 0.610 231 A CB -0.706 18.175 19.000 -0.198 0.000 0.837 231 A HN 0.406 nan 8.150 nan 0.000 0.444 232 F N 0.402 120.194 119.950 -0.264 0.000 2.161 232 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 232 F C 2.939 178.625 175.800 -0.191 0.000 1.089 232 F CA 1.662 59.467 58.000 -0.325 0.000 1.282 232 F CB -0.304 38.367 39.000 -0.547 0.000 1.010 232 F HN 0.255 nan 8.300 nan 0.000 0.485 233 S N -0.475 115.256 115.700 0.051 0.000 2.423 233 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 233 S C 2.257 176.870 174.600 0.022 0.000 1.014 233 S CA 0.879 59.109 58.200 0.050 0.000 0.965 233 S CB -0.136 63.100 63.200 0.060 0.000 0.785 233 S HN 0.287 nan 8.310 nan 0.000 0.495 234 R N 0.089 120.580 120.500 -0.016 0.000 2.073 234 R HA 0.080 4.420 4.340 -0.000 0.000 0.229 234 R C 2.518 178.798 176.300 -0.034 0.000 1.120 234 R CA 1.181 57.266 56.100 -0.026 0.000 0.967 234 R CB -0.400 29.872 30.300 -0.047 0.000 0.862 234 R HN 0.470 nan 8.270 nan 0.000 0.436 235 A N 0.666 123.445 122.820 -0.069 0.000 1.898 235 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 235 A C 1.915 179.503 177.584 0.007 0.000 1.183 235 A CA 0.870 52.868 52.037 -0.065 0.000 0.622 235 A CB -0.223 18.687 19.000 -0.151 0.000 0.824 235 A HN 0.197 nan 8.150 nan 0.000 0.444 236 L N -0.723 120.529 121.223 0.048 0.000 2.591 236 L HA 0.065 4.405 4.340 -0.000 0.000 0.228 236 L C -0.104 176.845 176.870 0.132 0.000 1.133 236 L CA -0.064 54.861 54.840 0.142 0.000 0.880 236 L CB -0.532 41.651 42.059 0.206 0.000 1.033 236 L HN 0.365 nan 8.230 nan 0.000 0.450 237 N N 1.749 120.498 118.700 0.081 0.000 2.727 237 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 237 N C -0.097 175.470 175.510 0.094 0.000 1.048 237 N CA 0.954 54.047 53.050 0.072 0.000 0.714 237 N CB -0.794 37.731 38.487 0.062 0.000 0.959 237 N HN 0.529 nan 8.380 nan 0.000 0.544 238 R N -0.001 120.567 120.500 0.114 0.000 2.912 238 R HA 0.449 4.789 4.340 -0.000 0.000 0.262 238 R C 0.281 176.650 176.300 0.114 0.000 1.057 238 R CA -0.898 55.280 56.100 0.131 0.000 0.981 238 R CB 1.833 32.263 30.300 0.215 0.000 1.201 238 R HN 0.033 nan 8.270 nan 0.000 0.484 239 R N 1.592 122.152 120.500 0.100 0.000 2.248 239 R HA 0.239 4.579 4.340 -0.000 0.000 0.337 239 R C -1.135 175.233 176.300 0.114 0.000 1.106 239 R CA -0.145 56.006 56.100 0.085 0.000 0.959 239 R CB 0.361 30.694 30.300 0.055 0.000 1.075 239 R HN 0.262 nan 8.270 nan 0.000 0.480 240 V N 4.320 124.306 119.914 0.119 0.000 2.417 240 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 240 V C 0.021 176.193 176.094 0.129 0.000 1.024 240 V CA -0.652 61.729 62.300 0.134 0.000 0.861 240 V CB 1.690 33.564 31.823 0.086 0.000 0.985 240 V HN 0.883 nan 8.190 nan 0.000 0.436 241 T N 1.679 116.323 114.554 0.149 0.000 2.876 241 T HA 0.624 4.974 4.350 -0.000 0.000 0.289 241 T C -1.007 173.836 174.700 0.239 0.000 1.014 241 T CA -0.666 61.535 62.100 0.168 0.000 0.986 241 T CB 1.635 70.573 68.868 0.116 0.000 1.021 241 T HN 0.427 nan 8.240 nan 0.000 0.458 242 Y N 2.175 122.553 120.300 0.130 0.000 2.310 242 Y HA 0.615 5.165 4.550 0.000 0.000 0.326 242 Y C -1.000 174.929 175.900 0.048 0.000 1.151 242 Y CA -0.923 57.249 58.100 0.121 0.000 1.195 242 Y CB 1.155 39.677 38.460 0.103 0.000 1.210 242 Y HN 0.632 nan 8.280 nan 0.000 0.483 243 V N 6.711 126.150 119.914 -0.791 0.000 2.488 243 V HA 0.186 4.306 4.120 -0.000 0.000 0.293 243 V C -0.672 174.833 176.094 -0.981 0.000 1.027 243 V CA -1.008 60.889 62.300 -0.671 0.000 0.862 243 V CB 1.452 32.923 31.823 -0.586 0.000 1.008 243 V HN 0.761 nan 8.190 nan 0.000 0.428 244 Q N 3.947 123.368 119.800 -0.633 0.000 2.296 244 Q HA 0.478 4.818 4.340 -0.000 0.000 0.263 244 Q C -0.608 175.183 176.000 -0.349 0.000 1.026 244 Q CA -0.248 55.310 55.803 -0.408 0.000 0.912 244 Q CB 1.388 30.071 28.738 -0.092 0.000 1.198 244 Q HN 0.784 nan 8.270 nan 0.000 0.407 245 V N 2.491 122.196 119.914 -0.348 0.000 2.555 245 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 245 V C -2.357 173.613 176.094 -0.207 0.000 1.038 245 V CA -2.068 60.066 62.300 -0.276 0.000 0.887 245 V CB 1.402 33.057 31.823 -0.280 0.000 0.991 245 V HN 0.673 nan 8.190 nan 0.000 0.434 246 P HA -0.039 nan 4.420 nan 0.000 0.216 246 P C 0.232 177.449 177.300 -0.139 0.000 1.150 246 P CA 1.468 64.489 63.100 -0.132 0.000 0.837 246 P CB 0.210 31.847 31.700 -0.106 0.000 0.786 247 K N -1.205 119.110 120.400 -0.141 0.000 2.340 247 K HA 0.423 4.743 4.320 -0.000 0.000 0.244 247 K C -0.939 175.567 176.600 -0.156 0.000 0.973 247 K CA -1.110 55.094 56.287 -0.139 0.000 0.828 247 K CB 2.524 34.961 32.500 -0.106 0.000 1.226 247 K HN -0.391 nan 8.250 nan 0.000 0.437 248 V N 2.445 122.260 119.914 -0.165 0.000 2.455 248 V HA 0.047 4.167 4.120 -0.000 0.000 0.273 248 V C 0.031 176.061 176.094 -0.106 0.000 1.045 248 V CA -0.190 62.009 62.300 -0.168 0.000 0.976 248 V CB 0.594 32.289 31.823 -0.213 0.000 0.993 248 V HN 0.654 nan 8.190 nan 0.000 0.475 249 E N 4.957 125.119 120.200 -0.063 0.000 2.324 249 E HA 0.301 4.651 4.350 -0.000 0.000 0.271 249 E C -0.472 176.128 176.600 0.001 0.000 1.028 249 E CA 0.041 56.431 56.400 -0.017 0.000 0.890 249 E CB 0.869 30.584 29.700 0.025 0.000 1.004 249 E HN 0.558 nan 8.360 nan 0.000 0.431 250 I N 4.170 124.743 120.570 0.004 0.000 2.692 250 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 250 I C 0.649 176.799 176.117 0.055 0.000 1.191 250 I CA -0.240 61.076 61.300 0.027 0.000 1.128 250 I CB 0.344 38.339 38.000 -0.008 0.000 1.585 250 I HN 0.369 nan 8.210 nan 0.000 0.558 251 K N 1.894 122.341 120.400 0.079 0.000 2.585 251 K HA -0.023 4.297 4.320 -0.000 0.000 0.194 251 K C 0.523 177.181 176.600 0.097 0.000 1.037 251 K CA 0.624 56.958 56.287 0.078 0.000 0.964 251 K CB -0.121 32.424 32.500 0.076 0.000 0.787 251 K HN 0.538 nan 8.250 nan 0.000 0.488 252 V N -3.142 116.847 119.914 0.125 0.000 3.165 252 V HA 0.366 4.486 4.120 -0.000 0.000 0.309 252 V C -1.076 175.083 176.094 0.108 0.000 1.267 252 V CA -1.605 60.777 62.300 0.136 0.000 1.067 252 V CB 1.561 33.518 31.823 0.223 0.000 1.082 252 V HN -0.177 nan 8.190 nan 0.000 0.451 253 N N 2.123 120.882 118.700 0.097 0.000 2.422 253 N HA 0.669 5.409 4.740 -0.000 0.000 0.264 253 N C -0.466 175.090 175.510 0.076 0.000 1.063 253 N CA -0.150 52.944 53.050 0.072 0.000 0.959 253 N CB 0.658 39.181 38.487 0.059 0.000 1.087 253 N HN 0.904 nan 8.380 nan 0.000 0.483 254 I N -0.696 119.918 120.570 0.074 0.000 2.689 254 I HA 0.722 4.892 4.170 -0.000 0.000 0.299 254 I C -2.343 173.818 176.117 0.074 0.000 1.059 254 I CA -2.221 59.135 61.300 0.095 0.000 1.055 254 I CB 2.266 40.366 38.000 0.166 0.000 1.243 254 I HN 0.259 nan 8.210 nan 0.000 0.425 255 P HA 0.174 nan 4.420 nan 0.000 0.274 255 P C 1.064 178.402 177.300 0.064 0.000 1.231 255 P CA -0.436 62.694 63.100 0.051 0.000 0.790 255 P CB 1.896 33.615 31.700 0.030 0.000 0.951 256 V N 2.761 122.697 119.914 0.037 0.000 2.232 256 V HA -0.355 3.765 4.120 -0.000 0.000 0.254 256 V C 2.760 178.876 176.094 0.035 0.000 1.058 256 V CA 2.912 65.228 62.300 0.026 0.000 1.048 256 V CB -2.155 29.677 31.823 0.015 0.000 0.668 256 V HN 0.910 nan 8.190 nan 0.000 0.462 257 G N -1.832 106.992 108.800 0.041 0.000 2.656 257 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.223 257 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.223 257 G C 1.523 176.481 174.900 0.097 0.000 1.130 257 G CA 1.778 46.907 45.100 0.049 0.000 0.758 257 G HN 0.602 nan 8.290 nan 0.000 0.608 258 Y N 0.870 121.142 120.300 -0.047 0.000 2.395 258 Y HA 0.169 4.719 4.550 -0.000 0.000 0.293 258 Y C 2.778 178.644 175.900 -0.056 0.000 1.123 258 Y CA 0.907 58.975 58.100 -0.054 0.000 1.227 258 Y CB -0.283 38.150 38.460 -0.045 0.000 1.012 258 Y HN 0.200 nan 8.280 nan 0.000 0.552 259 R N 0.330 120.807 120.500 -0.040 0.000 2.057 259 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 259 R C 2.082 178.306 176.300 -0.127 0.000 1.136 259 R CA 1.862 57.891 56.100 -0.119 0.000 0.952 259 R CB -0.113 30.157 30.300 -0.050 0.000 0.848 259 R HN 0.376 nan 8.270 nan 0.000 0.430 260 E N 0.060 120.215 120.200 -0.075 0.000 2.085 260 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 260 E C 1.997 178.528 176.600 -0.116 0.000 0.994 260 E CA 1.490 57.844 56.400 -0.076 0.000 0.801 260 E CB -0.097 29.577 29.700 -0.043 0.000 0.743 260 E HN 0.288 nan 8.360 nan 0.000 0.453 261 Q N 1.367 121.094 119.800 -0.121 0.000 2.030 261 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 261 Q C 2.033 177.882 176.000 -0.252 0.000 0.986 261 Q CA 1.595 57.291 55.803 -0.178 0.000 0.843 261 Q CB -0.363 28.322 28.738 -0.088 0.000 0.904 261 Q HN 0.309 nan 8.270 nan 0.000 0.420 262 L N 0.127 121.165 121.223 -0.308 0.000 2.083 262 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 262 L C 2.435 179.170 176.870 -0.226 0.000 1.083 262 L CA 1.675 56.321 54.840 -0.324 0.000 0.752 262 L CB -0.500 41.309 42.059 -0.416 0.000 0.899 262 L HN 0.325 nan 8.230 nan 0.000 0.433 263 E N 0.268 120.359 120.200 -0.182 0.000 2.058 263 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 263 E C 2.328 178.854 176.600 -0.123 0.000 0.997 263 E CA 1.305 57.624 56.400 -0.134 0.000 0.801 263 E CB -0.276 29.363 29.700 -0.103 0.000 0.746 263 E HN 0.527 nan 8.360 nan 0.000 0.450 264 A N 1.154 123.892 122.820 -0.137 0.000 1.933 264 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 264 A C 2.192 179.692 177.584 -0.140 0.000 1.175 264 A CA 1.140 53.094 52.037 -0.139 0.000 0.628 264 A CB -0.610 18.290 19.000 -0.167 0.000 0.814 264 A HN 0.155 nan 8.150 nan 0.000 0.444 265 I N -0.423 120.079 120.570 -0.114 0.000 2.226 265 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 265 I C 2.475 178.642 176.117 0.083 0.000 1.100 265 I CA 1.604 62.961 61.300 0.094 0.000 1.374 265 I CB -0.496 37.441 38.000 -0.106 0.000 1.057 265 I HN 0.445 nan 8.210 nan 0.000 0.413 266 E N 0.411 120.556 120.200 -0.093 0.000 2.058 266 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 266 E C 2.282 178.840 176.600 -0.071 0.000 0.997 266 E CA 1.727 58.056 56.400 -0.118 0.000 0.801 266 E CB -0.169 29.454 29.700 -0.128 0.000 0.746 266 E HN 0.317 nan 8.360 nan 0.000 0.450 267 V N 0.945 120.823 119.914 -0.061 0.000 2.261 267 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 267 V C 2.387 178.460 176.094 -0.034 0.000 1.047 267 V CA 1.492 63.788 62.300 -0.007 0.000 1.015 267 V CB -0.582 31.242 31.823 0.003 0.000 0.642 267 V HN 0.121 nan 8.190 nan 0.000 0.446 268 V N -0.470 119.284 119.914 -0.266 0.000 2.343 268 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 268 V C 2.123 177.770 176.094 -0.745 0.000 1.051 268 V CA 2.299 64.192 62.300 -0.679 0.000 1.036 268 V CB -0.714 30.435 31.823 -1.123 0.000 0.654 268 V HN 0.500 nan 8.190 nan 0.000 0.451 269 F N 0.233 120.052 119.950 -0.218 0.000 2.505 269 F HA 0.340 4.867 4.527 -0.000 0.000 0.289 269 F C 2.256 177.981 175.800 -0.125 0.000 1.101 269 F CA 0.790 58.713 58.000 -0.129 0.000 1.446 269 F CB -1.025 37.943 39.000 -0.054 0.000 1.123 269 F HN 0.121 nan 8.300 nan 0.000 0.564 270 G N -0.201 108.604 108.800 0.009 0.000 2.473 270 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.212 270 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.212 270 G C 1.452 176.324 174.900 -0.047 0.000 1.211 270 G CA 0.615 45.684 45.100 -0.051 0.000 0.813 270 G HN 0.324 nan 8.290 nan 0.000 0.541 271 E N -0.164 120.006 120.200 -0.049 0.000 2.015 271 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 271 E C 2.109 178.618 176.600 -0.151 0.000 0.991 271 E CA 0.989 57.338 56.400 -0.084 0.000 0.802 271 E CB -0.052 29.623 29.700 -0.040 0.000 0.759 271 E HN 0.575 nan 8.360 nan 0.000 0.447 272 H N 0.123 119.134 119.070 -0.098 0.000 2.539 272 H HA 0.181 4.737 4.556 -0.000 0.000 0.267 272 H C -0.248 175.011 175.328 -0.116 0.000 0.982 272 H CA 0.370 56.370 56.048 -0.080 0.000 1.146 272 H CB 0.518 30.194 29.762 -0.143 0.000 1.382 272 H HN -0.017 nan 8.280 nan 0.000 0.577 273 K N -0.035 120.346 120.400 -0.031 0.000 3.278 273 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 273 K C -0.129 176.425 176.600 -0.077 0.000 0.955 273 K CA 0.671 56.956 56.287 -0.003 0.000 0.723 273 K CB -1.979 30.546 32.500 0.041 0.000 1.382 273 K HN 0.435 nan 8.250 nan 0.000 0.461 274 A N 0.766 123.388 122.820 -0.330 0.000 2.279 274 A HA 0.632 4.952 4.320 -0.000 0.000 0.303 274 A C -2.121 175.294 177.584 -0.281 0.000 1.108 274 A CA -1.352 50.336 52.037 -0.583 0.000 0.830 274 A CB 0.518 18.587 19.000 -1.551 0.000 1.106 274 A HN 0.025 nan 8.150 nan 0.000 0.493 275 P HA 0.156 nan 4.420 nan 0.000 0.276 275 P C 0.028 177.436 177.300 0.179 0.000 1.230 275 P CA -0.043 63.098 63.100 0.068 0.000 0.776 275 P CB 0.320 32.088 31.700 0.113 0.000 0.888 276 Y N 3.050 123.390 120.300 0.067 0.000 2.165 276 Y HA -0.092 4.458 4.550 -0.000 0.000 0.286 276 Y C 0.452 176.261 175.900 -0.152 0.000 1.155 276 Y CA 1.630 59.734 58.100 0.006 0.000 1.164 276 Y CB -0.086 38.113 38.460 -0.436 0.000 0.978 276 Y HN 0.186 nan 8.280 nan 0.000 0.513 277 F N 2.479 122.555 119.950 0.210 0.000 2.319 277 F HA 0.350 4.877 4.527 0.000 0.000 0.356 277 F C -1.728 174.037 175.800 -0.058 0.000 1.100 277 F CA -3.699 54.323 58.000 0.037 0.000 1.220 277 F CB 0.427 39.434 39.000 0.011 0.000 1.506 277 F HN -0.018 nan 8.300 nan 0.000 0.512 278 P HA -0.084 nan 4.420 nan 0.000 0.244 278 P C 0.090 177.098 177.300 -0.487 0.000 1.211 278 P CA 0.720 63.714 63.100 -0.176 0.000 0.760 278 P CB 0.206 31.814 31.700 -0.154 0.000 0.961 279 L N 0.621 121.583 121.223 -0.434 0.000 2.319 279 L HA 0.176 4.516 4.340 -0.000 0.000 0.280 279 L C -0.997 175.736 176.870 -0.229 0.000 1.099 279 L CA -2.056 52.499 54.840 -0.475 0.000 0.828 279 L CB 0.465 42.241 42.059 -0.471 0.000 1.150 279 L HN -0.231 nan 8.230 nan 0.000 0.442 280 P HA -0.248 nan 4.420 nan 0.000 0.217 280 P C 1.127 178.346 177.300 -0.135 0.000 1.151 280 P CA 1.410 64.464 63.100 -0.078 0.000 0.849 280 P CB 0.140 31.818 31.700 -0.036 0.000 0.787 281 E N -1.159 118.860 120.200 -0.302 0.000 2.204 281 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 281 E C 1.064 177.475 176.600 -0.316 0.000 0.989 281 E CA 0.966 57.127 56.400 -0.398 0.000 0.824 281 E CB -0.937 28.351 29.700 -0.687 0.000 0.756 281 E HN 0.350 nan 8.360 nan 0.000 0.477 282 F N 1.412 121.277 119.950 -0.142 0.000 2.668 282 F HA 0.288 4.815 4.527 -0.000 0.000 0.297 282 F C 0.570 176.364 175.800 -0.010 0.000 1.124 282 F CA -0.794 57.138 58.000 -0.114 0.000 1.353 282 F CB 0.730 39.608 39.000 -0.203 0.000 0.992 282 F HN -0.136 nan 8.300 nan 0.000 0.524 317 V N 1.395 121.306 119.914 -0.006 0.000 3.141 317 V HA -0.110 4.010 4.120 -0.000 0.000 0.265 317 V C 1.770 177.783 176.094 -0.135 0.000 1.126 317 V CA 2.742 65.026 62.300 -0.026 0.000 1.141 317 V CB -0.186 31.633 31.823 -0.007 0.000 0.743 317 V HN 0.900 nan 8.190 nan 0.000 0.492 318 T N -4.243 110.220 114.554 -0.151 0.000 3.081 318 T HA -0.026 4.324 4.350 -0.000 0.000 0.250 318 T C 1.342 175.913 174.700 -0.216 0.000 1.100 318 T CA 0.591 62.535 62.100 -0.259 0.000 1.038 318 T CB -0.281 68.415 68.868 -0.287 0.000 0.962 318 T HN 0.459 nan 8.240 nan 0.000 0.516 319 D N 2.407 122.742 120.400 -0.108 0.000 2.108 319 D HA -0.145 4.495 4.640 -0.000 0.000 0.190 319 D C 2.043 178.319 176.300 -0.040 0.000 0.995 319 D CA 1.603 55.575 54.000 -0.047 0.000 0.834 319 D CB -0.301 40.498 40.800 -0.002 0.000 0.967 319 D HN 0.582 nan 8.370 nan 0.000 0.446 320 E N 0.563 120.743 120.200 -0.034 0.000 2.058 320 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 320 E C 2.132 178.679 176.600 -0.090 0.000 0.997 320 E CA 1.096 57.495 56.400 -0.001 0.000 0.801 320 E CB -0.115 29.601 29.700 0.026 0.000 0.746 320 E HN 0.218 nan 8.360 nan 0.000 0.450 321 A N 1.595 124.257 122.820 -0.264 0.000 1.865 321 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 321 A C 2.065 179.554 177.584 -0.158 0.000 1.191 321 A CA 1.668 53.440 52.037 -0.442 0.000 0.623 321 A CB -0.555 17.825 19.000 -1.034 0.000 0.826 321 A HN 0.123 nan 8.150 nan 0.000 0.444 322 R N -0.329 120.085 120.500 -0.143 0.000 2.127 322 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 322 R C 2.131 178.561 176.300 0.217 0.000 1.134 322 R CA 1.526 57.710 56.100 0.140 0.000 0.975 322 R CB -0.295 30.048 30.300 0.072 0.000 0.865 322 R HN 0.534 nan 8.270 nan 0.000 0.447 323 K N 0.581 121.064 120.400 0.139 0.000 2.097 323 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 323 K C 2.078 178.803 176.600 0.208 0.000 1.050 323 K CA 0.956 57.339 56.287 0.160 0.000 0.938 323 K CB -0.025 32.560 32.500 0.142 0.000 0.718 323 K HN 0.155 nan 8.250 nan 0.000 0.442 324 L N -0.970 120.383 121.223 0.217 0.000 2.156 324 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 324 L C 0.965 178.080 176.870 0.408 0.000 1.095 324 L CA 0.438 55.425 54.840 0.244 0.000 0.770 324 L CB 0.091 42.215 42.059 0.109 0.000 0.914 324 L HN 0.323 nan 8.230 nan 0.000 0.439 325 W N -0.325 121.123 121.300 0.246 0.000 3.036 325 W HA 0.199 4.859 4.660 -0.000 0.000 0.337 325 W C -0.120 176.640 176.519 0.402 0.000 1.055 325 W CA -0.678 56.825 57.345 0.265 0.000 1.248 325 W CB 1.645 31.256 29.460 0.252 0.000 1.335 325 W HN -0.152 nan 8.180 nan 0.000 0.446 326 S N 2.201 117.789 115.700 -0.187 0.000 2.554 326 S HA 0.184 4.654 4.470 -0.000 0.000 0.226 326 S C 0.829 174.959 174.600 -0.784 0.000 0.980 326 S CA 0.200 58.270 58.200 -0.217 0.000 0.939 326 S CB 1.011 64.161 63.200 -0.084 0.000 0.832 326 S HN 0.586 nan 8.310 nan 0.000 0.486 327 G N 2.494 110.279 108.800 -1.691 0.000 3.959 327 G HA2 0.300 4.260 3.960 -0.000 0.000 0.298 327 G HA3 0.300 4.260 3.960 -0.000 0.000 0.298 327 G C 0.293 174.644 174.900 -0.916 0.000 1.211 327 G CA -1.009 43.250 45.100 -1.401 0.000 1.001 327 G HN 0.541 nan 8.290 nan 0.000 0.561 328 W N -0.096 120.725 121.300 -0.797 0.000 2.112 328 W HA 0.494 5.154 4.660 -0.000 0.000 0.349 328 W C -0.095 176.181 176.519 -0.404 0.000 1.289 328 W CA -1.265 55.784 57.345 -0.493 0.000 1.256 328 W CB 0.486 29.584 29.460 -0.605 0.000 1.148 328 W HN 0.074 nan 8.180 nan 0.000 0.590 329 R N 2.660 122.982 120.500 -0.297 0.000 2.265 329 R HA 0.132 4.472 4.340 -0.000 0.000 0.328 329 R C -0.166 176.130 176.300 -0.007 0.000 0.969 329 R CA -0.466 55.401 56.100 -0.388 0.000 0.832 329 R CB 0.496 30.306 30.300 -0.816 0.000 1.139 329 R HN 0.515 nan 8.270 nan 0.000 0.457 330 D N 3.701 124.146 120.400 0.074 0.000 2.414 330 D HA -0.044 4.596 4.640 -0.000 0.000 0.251 330 D C 1.038 177.340 176.300 0.003 0.000 1.252 330 D CA -0.547 53.547 54.000 0.157 0.000 0.999 330 D CB 0.547 41.474 40.800 0.211 0.000 1.093 330 D HN 0.415 nan 8.370 nan 0.000 0.515 331 M N -0.358 119.201 119.600 -0.068 0.000 2.080 331 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 331 M C 1.800 177.943 176.300 -0.263 0.000 1.068 331 M CA 1.799 56.975 55.300 -0.207 0.000 1.109 331 M CB -0.688 31.708 32.600 -0.340 0.000 1.342 331 M HN 0.644 nan 8.290 nan 0.000 0.405 332 E N -0.482 119.588 120.200 -0.217 0.000 2.049 332 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 332 E C 1.980 178.459 176.600 -0.201 0.000 1.007 332 E CA 1.976 58.243 56.400 -0.222 0.000 0.809 332 E CB -0.252 29.366 29.700 -0.138 0.000 0.749 332 E HN 0.728 nan 8.360 nan 0.000 0.450 333 E N -0.674 119.441 120.200 -0.141 0.000 2.106 333 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 333 E C 1.995 178.517 176.600 -0.129 0.000 0.984 333 E CA 0.943 57.267 56.400 -0.126 0.000 0.806 333 E CB -0.256 29.373 29.700 -0.117 0.000 0.750 333 E HN 0.369 nan 8.360 nan 0.000 0.458 334 Y N 0.854 121.036 120.300 -0.196 0.000 2.089 334 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 334 Y C 2.225 178.017 175.900 -0.180 0.000 1.139 334 Y CA 2.146 60.153 58.100 -0.155 0.000 1.123 334 Y CB -0.709 37.654 38.460 -0.163 0.000 0.980 334 Y HN 0.121 nan 8.280 nan 0.000 0.493 335 A N 0.855 123.367 122.820 -0.514 0.000 1.892 335 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 335 A C 2.380 179.777 177.584 -0.312 0.000 1.188 335 A CA 2.360 53.962 52.037 -0.725 0.000 0.631 335 A CB -0.986 17.272 19.000 -1.236 0.000 0.822 335 A HN 0.632 nan 8.150 nan 0.000 0.447 336 R N -0.903 119.446 120.500 -0.253 0.000 2.055 336 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 336 R C 2.015 178.245 176.300 -0.117 0.000 1.143 336 R CA 1.484 57.508 56.100 -0.126 0.000 0.945 336 R CB -0.220 30.013 30.300 -0.111 0.000 0.841 336 R HN 0.453 nan 8.270 nan 0.000 0.429 337 E N -0.126 119.986 120.200 -0.146 0.000 2.158 337 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 337 E C 1.932 178.444 176.600 -0.145 0.000 0.982 337 E CA 1.090 57.418 56.400 -0.120 0.000 0.823 337 E CB 0.357 30.005 29.700 -0.086 0.000 0.766 337 E HN 0.292 nan 8.360 nan 0.000 0.468 338 V N 0.068 119.823 119.914 -0.265 0.000 2.743 338 V HA -0.028 4.092 4.120 -0.000 0.000 0.237 338 V C 1.945 177.871 176.094 -0.279 0.000 1.113 338 V CA 0.292 62.428 62.300 -0.273 0.000 1.141 338 V CB -0.722 30.930 31.823 -0.286 0.000 0.873 338 V HN 0.012 nan 8.190 nan 0.000 0.486 339 F N 3.002 122.530 119.950 -0.703 0.000 2.039 339 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 339 F C -0.156 175.635 175.800 -0.016 0.000 1.119 339 F CA 2.814 60.637 58.000 -0.295 0.000 1.211 339 F CB -1.903 36.994 39.000 -0.171 0.000 0.956 339 F HN 0.182 nan 8.300 nan 0.000 0.496 340 P HA -0.243 nan 4.420 nan 0.000 0.215 340 P C 2.125 179.224 177.300 -0.336 0.000 1.163 340 P CA 2.367 65.281 63.100 -0.309 0.000 0.894 340 P CB -0.189 31.391 31.700 -0.201 0.000 0.791 341 I N -0.178 120.265 120.570 -0.212 0.000 2.127 341 I HA -0.217 3.953 4.170 -0.000 0.000 0.241 341 I C 2.148 178.190 176.117 -0.124 0.000 1.075 341 I CA 1.753 62.959 61.300 -0.156 0.000 1.334 341 I CB -1.831 36.110 38.000 -0.100 0.000 1.040 341 I HN 0.139 nan 8.210 nan 0.000 0.405 342 E N 0.546 120.695 120.200 -0.085 0.000 2.085 342 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 342 E C 2.065 178.634 176.600 -0.052 0.000 0.994 342 E CA 1.018 57.410 56.400 -0.013 0.000 0.801 342 E CB -0.083 29.676 29.700 0.097 0.000 0.743 342 E HN 0.470 nan 8.360 nan 0.000 0.453 343 E N 0.978 121.084 120.200 -0.157 0.000 2.021 343 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 343 E C 2.020 178.548 176.600 -0.120 0.000 1.015 343 E CA 1.057 57.380 56.400 -0.128 0.000 0.824 343 E CB -0.438 29.161 29.700 -0.167 0.000 0.762 343 E HN 0.346 nan 8.360 nan 0.000 0.454 344 E N 0.513 120.582 120.200 -0.218 0.000 2.113 344 E HA -0.293 4.057 4.350 -0.000 0.000 0.210 344 E C 1.944 178.485 176.600 -0.098 0.000 1.040 344 E CA 1.783 58.070 56.400 -0.189 0.000 0.847 344 E CB -0.152 29.421 29.700 -0.212 0.000 0.755 344 E HN 0.221 nan 8.360 nan 0.000 0.459 345 A N 0.825 123.603 122.820 -0.069 0.000 1.972 345 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 345 A C 1.824 179.407 177.584 -0.003 0.000 1.169 345 A CA 1.481 53.502 52.037 -0.028 0.000 0.635 345 A CB -0.445 18.549 19.000 -0.009 0.000 0.810 345 A HN 0.306 nan 8.150 nan 0.000 0.446 346 N N -0.647 118.056 118.700 0.005 0.000 2.521 346 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 346 N C 1.087 176.608 175.510 0.019 0.000 1.146 346 N CA 1.116 54.185 53.050 0.031 0.000 0.893 346 N CB 0.192 38.708 38.487 0.049 0.000 0.975 346 N HN 0.694 nan 8.380 nan 0.000 0.451 347 G N 0.101 108.899 108.800 -0.005 0.000 2.134 347 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.209 347 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.209 347 G C 0.047 174.942 174.900 -0.008 0.000 0.993 347 G CA -0.204 44.892 45.100 -0.007 0.000 0.669 347 G HN 0.214 nan 8.290 nan 0.000 0.519 348 L N 0.278 121.490 121.223 -0.018 0.000 2.569 348 L HA 0.688 5.028 4.340 -0.000 0.000 0.247 348 L C 0.499 177.311 176.870 -0.097 0.000 1.135 348 L CA -0.072 54.771 54.840 0.005 0.000 0.812 348 L CB 0.743 42.872 42.059 0.117 0.000 1.431 348 L HN 0.326 nan 8.230 nan 0.000 0.499 349 D N -1.489 118.855 120.400 -0.094 0.000 3.602 349 D HA 0.001 4.641 4.640 -0.000 0.000 0.275 349 D C -0.144 176.089 176.300 -0.112 0.000 1.348 349 D CA -0.451 53.447 54.000 -0.171 0.000 0.768 349 D CB -0.637 40.122 40.800 -0.069 0.000 1.373 349 D HN 0.662 nan 8.370 nan 0.000 0.683 350 W N 0.837 122.145 121.300 0.013 0.000 3.103 350 W HA 0.191 4.851 4.660 -0.000 0.000 0.325 350 W C 1.112 177.656 176.519 0.043 0.000 1.170 350 W CA -0.338 57.029 57.345 0.036 0.000 1.712 350 W CB -0.576 28.931 29.460 0.078 0.000 1.068 350 W HN -0.005 nan 8.180 nan 0.000 0.592 351 M N 0.931 120.091 119.600 -0.734 0.000 2.595 351 M HA 0.269 4.749 4.480 -0.000 0.000 0.248 351 M C 0.333 176.486 176.300 -0.246 0.000 1.119 351 M CA 0.640 55.596 55.300 -0.574 0.000 1.079 351 M CB -1.420 30.655 32.600 -0.875 0.000 1.472 351 M HN -0.092 nan 8.290 nan 0.000 0.501 352 L N 0.000 121.111 121.223 -0.187 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 352 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502