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 1tkx_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKX XDSTKWRKLV DFRELNKRTQ DFWXXXXGIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWXXX XXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKEPIV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.610 176.600 0.017 0.000 1.382 6 E CA 0.000 56.408 56.400 0.014 0.000 0.976 6 E CB 0.000 29.706 29.700 0.011 0.000 0.812 7 T N -1.930 112.636 114.554 0.020 0.000 2.807 7 T HA 0.611 4.963 4.350 0.003 0.000 0.279 7 T C -0.185 174.527 174.700 0.020 0.000 0.993 7 T CA -0.739 61.376 62.100 0.024 0.000 0.970 7 T CB 1.332 70.221 68.868 0.034 0.000 0.950 7 T HN 0.227 nan 8.240 nan 0.000 0.441 8 V N 4.872 124.794 119.914 0.013 0.000 2.546 8 V HA 0.547 4.668 4.120 0.003 0.000 0.284 8 V C -2.234 173.874 176.094 0.023 0.000 1.050 8 V CA -2.437 59.868 62.300 0.009 0.000 0.981 8 V CB 0.992 32.805 31.823 -0.017 0.000 0.990 8 V HN 0.883 nan 8.190 nan 0.000 0.474 9 P HA 0.168 nan 4.420 nan 0.000 0.271 9 P C -0.524 176.801 177.300 0.040 0.000 1.380 9 P CA 0.114 63.240 63.100 0.044 0.000 0.992 9 P CB 0.583 32.309 31.700 0.043 0.000 1.230 10 V N 4.812 124.733 119.914 0.011 0.000 2.644 10 V HA 0.358 4.480 4.120 0.003 0.000 0.295 10 V C 0.807 176.881 176.094 -0.033 0.000 1.053 10 V CA -0.147 62.121 62.300 -0.053 0.000 0.987 10 V CB 1.414 33.100 31.823 -0.228 0.000 1.006 10 V HN 0.445 nan 8.190 nan 0.000 0.472 11 K N 2.688 123.080 120.400 -0.013 0.000 2.283 11 K HA 0.685 5.007 4.320 0.003 0.000 0.257 11 K C -1.384 175.289 176.600 0.122 0.000 1.066 11 K CA -0.988 55.377 56.287 0.130 0.000 0.891 11 K CB 2.151 34.696 32.500 0.074 0.000 1.438 11 K HN 0.335 nan 8.250 nan 0.000 0.464 12 L N 1.468 122.762 121.223 0.117 0.000 2.375 12 L HA 0.399 4.740 4.340 0.003 0.000 0.268 12 L C 0.098 176.943 176.870 -0.043 0.000 1.058 12 L CA -0.895 53.958 54.840 0.021 0.000 0.803 12 L CB 1.042 43.041 42.059 -0.101 0.000 1.212 12 L HN 0.407 nan 8.230 nan 0.000 0.451 13 K N 1.703 122.060 120.400 -0.072 0.000 2.485 13 K HA 0.070 4.392 4.320 0.003 0.000 0.277 13 K C -2.274 174.294 176.600 -0.054 0.000 0.990 13 K CA -1.249 54.989 56.287 -0.082 0.000 0.994 13 K CB -0.039 32.413 32.500 -0.081 0.000 0.906 13 K HN 0.257 nan 8.250 nan 0.000 0.488 14 P HA -0.175 nan 4.420 nan 0.000 0.257 14 P C 0.306 177.594 177.300 -0.020 0.000 1.144 14 P CA 1.287 64.372 63.100 -0.026 0.000 0.761 14 P CB 0.169 31.854 31.700 -0.025 0.000 0.734 15 G N 2.405 111.200 108.800 -0.010 0.000 2.225 15 G HA2 -0.254 3.708 3.960 0.003 0.000 0.267 15 G HA3 -0.254 3.708 3.960 0.003 0.000 0.267 15 G C 0.044 174.936 174.900 -0.012 0.000 1.024 15 G CA -0.278 44.820 45.100 -0.004 0.000 0.784 15 G HN 0.394 nan 8.290 nan 0.000 0.507 16 M N 0.043 119.623 119.600 -0.033 0.000 2.404 16 M HA 0.504 4.986 4.480 0.003 0.000 0.338 16 M C -0.288 175.958 176.300 -0.089 0.000 1.150 16 M CA -1.029 54.240 55.300 -0.052 0.000 1.016 16 M CB 1.618 34.178 32.600 -0.067 0.000 1.672 16 M HN 0.176 nan 8.290 nan 0.000 0.448 17 D N 0.667 121.024 120.400 -0.073 0.000 2.228 17 D HA 0.577 5.218 4.640 0.003 0.000 0.247 17 D C 0.049 176.224 176.300 -0.208 0.000 0.995 17 D CA -0.054 53.899 54.000 -0.079 0.000 0.903 17 D CB 1.742 42.594 40.800 0.087 0.000 1.205 17 D HN 0.727 nan 8.370 nan 0.000 0.459 18 G N 1.861 110.383 108.800 -0.465 0.000 2.559 18 G HA2 0.216 4.178 3.960 0.003 0.000 0.235 18 G HA3 0.216 4.178 3.960 0.003 0.000 0.235 18 G C -2.096 172.766 174.900 -0.065 0.000 1.266 18 G CA -0.693 44.009 45.100 -0.663 0.000 0.847 18 G HN 0.421 nan 8.290 nan 0.000 0.583 19 P HA 0.139 nan 4.420 nan 0.000 0.271 19 P C -0.602 176.835 177.300 0.228 0.000 1.238 19 P CA 0.152 63.319 63.100 0.111 0.000 0.794 19 P CB 0.711 32.479 31.700 0.113 0.000 0.959 20 K N -0.012 120.490 120.400 0.171 0.000 3.461 20 K HA 0.235 4.557 4.320 0.003 0.000 0.173 20 K C -0.734 175.928 176.600 0.104 0.000 1.017 20 K CA -0.323 56.054 56.287 0.151 0.000 0.848 20 K CB 0.599 33.178 32.500 0.131 0.000 0.733 20 K HN 0.137 nan 8.250 nan 0.000 0.475 21 V N 2.098 122.075 119.914 0.104 0.000 2.649 21 V HA 0.147 4.269 4.120 0.003 0.000 0.292 21 V C 0.517 176.652 176.094 0.069 0.000 1.055 21 V CA -0.542 61.816 62.300 0.098 0.000 1.023 21 V CB 0.808 32.698 31.823 0.112 0.000 0.992 21 V HN 0.388 nan 8.190 nan 0.000 0.480 22 K N 3.059 123.508 120.400 0.081 0.000 2.144 22 K HA 0.438 4.759 4.320 0.003 0.000 0.270 22 K C -0.179 176.435 176.600 0.023 0.000 1.005 22 K CA -0.677 55.641 56.287 0.052 0.000 0.932 22 K CB 1.087 33.627 32.500 0.066 0.000 1.021 22 K HN 0.529 nan 8.250 nan 0.000 0.462 23 Q N 3.228 123.001 119.800 -0.045 0.000 2.311 23 Q HA 0.101 4.443 4.340 0.003 0.000 0.272 23 Q C -1.468 174.508 176.000 -0.040 0.000 1.012 23 Q CA 0.034 55.740 55.803 -0.161 0.000 0.891 23 Q CB 0.285 28.942 28.738 -0.135 0.000 1.201 23 Q HN 0.584 nan 8.270 nan 0.000 0.391 24 W N 4.381 125.687 121.300 0.010 0.000 2.303 24 W HA 0.643 5.305 4.660 0.003 0.000 0.334 24 W C -2.295 174.192 176.519 -0.054 0.000 1.197 24 W CA -2.836 54.492 57.345 -0.029 0.000 1.262 24 W CB -0.624 28.806 29.460 -0.050 0.000 1.153 24 W HN 0.524 nan 8.180 nan 0.000 0.596 25 P HA 0.041 nan 4.420 nan 0.000 0.265 25 P C -0.635 176.733 177.300 0.113 0.000 1.193 25 P CA 0.416 63.570 63.100 0.090 0.000 0.765 25 P CB 0.999 32.718 31.700 0.031 0.000 0.823 26 L N 2.017 123.264 121.223 0.040 0.000 2.303 26 L HA 0.466 4.807 4.340 0.003 0.000 0.266 26 L C 1.297 178.149 176.870 -0.029 0.000 1.011 26 L CA -0.898 53.953 54.840 0.019 0.000 0.818 26 L CB 1.772 43.822 42.059 -0.014 0.000 1.326 26 L HN 0.352 nan 8.230 nan 0.000 0.435 27 T N -3.510 111.011 114.554 -0.054 0.000 2.828 27 T HA 0.079 4.431 4.350 0.003 0.000 0.290 27 T C 0.809 175.456 174.700 -0.088 0.000 1.019 27 T CA -0.434 61.631 62.100 -0.059 0.000 1.031 27 T CB 1.466 70.302 68.868 -0.054 0.000 1.001 27 T HN 0.753 nan 8.240 nan 0.000 0.531 28 E N 0.720 120.880 120.200 -0.065 0.000 2.023 28 E HA -0.246 4.105 4.350 0.003 0.000 0.196 28 E C 2.136 178.664 176.600 -0.120 0.000 1.003 28 E CA 1.724 58.082 56.400 -0.070 0.000 0.809 28 E CB -0.159 29.518 29.700 -0.037 0.000 0.755 28 E HN 0.934 nan 8.360 nan 0.000 0.449 29 E N 0.590 120.719 120.200 -0.118 0.000 2.160 29 E HA -0.256 4.096 4.350 0.003 0.000 0.195 29 E C 1.949 178.245 176.600 -0.507 0.000 0.991 29 E CA 1.316 57.605 56.400 -0.186 0.000 0.810 29 E CB -0.161 29.538 29.700 -0.002 0.000 0.742 29 E HN 0.139 nan 8.360 nan 0.000 0.466 30 K N 0.316 120.405 120.400 -0.518 0.000 2.097 30 K HA -0.053 4.269 4.320 0.003 0.000 0.205 30 K C 2.168 178.520 176.600 -0.412 0.000 1.050 30 K CA 1.439 57.336 56.287 -0.650 0.000 0.938 30 K CB -0.092 32.188 32.500 -0.367 0.000 0.718 30 K HN 0.241 nan 8.250 nan 0.000 0.442 31 I N 0.979 121.397 120.570 -0.252 0.000 2.233 31 I HA -0.238 3.934 4.170 0.003 0.000 0.243 31 I C 2.151 178.178 176.117 -0.150 0.000 1.093 31 I CA 1.148 62.353 61.300 -0.158 0.000 1.380 31 I CB -0.131 37.808 38.000 -0.101 0.000 1.067 31 I HN 0.032 nan 8.210 nan 0.000 0.413 32 K N 0.939 121.243 120.400 -0.160 0.000 2.074 32 K HA -0.221 4.101 4.320 0.003 0.000 0.209 32 K C 2.215 178.738 176.600 -0.128 0.000 1.048 32 K CA 1.786 58.003 56.287 -0.117 0.000 0.926 32 K CB -0.287 32.155 32.500 -0.096 0.000 0.713 32 K HN 0.358 nan 8.250 nan 0.000 0.444 33 A N 0.904 123.581 122.820 -0.238 0.000 1.897 33 A HA -0.089 4.233 4.320 0.003 0.000 0.215 33 A C 2.071 179.576 177.584 -0.132 0.000 1.181 33 A CA 1.047 52.961 52.037 -0.206 0.000 0.620 33 A CB -0.494 18.228 19.000 -0.463 0.000 0.821 33 A HN 0.168 nan 8.150 nan 0.000 0.443 34 L N -0.250 120.879 121.223 -0.158 0.000 2.083 34 L HA -0.167 4.175 4.340 0.003 0.000 0.209 34 L C 2.504 179.364 176.870 -0.015 0.000 1.083 34 L CA 1.068 55.857 54.840 -0.085 0.000 0.752 34 L CB -0.452 41.559 42.059 -0.079 0.000 0.899 34 L HN 0.275 nan 8.230 nan 0.000 0.433 35 V N -0.609 119.299 119.914 -0.010 0.000 2.307 35 V HA -0.258 3.864 4.120 0.003 0.000 0.245 35 V C 2.314 178.419 176.094 0.018 0.000 1.045 35 V CA 1.645 63.967 62.300 0.036 0.000 1.024 35 V CB -0.509 31.323 31.823 0.015 0.000 0.651 35 V HN 0.425 nan 8.190 nan 0.000 0.449 36 E N 0.174 120.368 120.200 -0.010 0.000 2.012 36 E HA -0.227 4.125 4.350 0.003 0.000 0.197 36 E C 2.212 178.800 176.600 -0.021 0.000 1.007 36 E CA 1.919 58.313 56.400 -0.010 0.000 0.816 36 E CB -0.278 29.417 29.700 -0.008 0.000 0.762 36 E HN 0.538 nan 8.360 nan 0.000 0.451 37 I N 0.710 121.262 120.570 -0.031 0.000 2.248 37 I HA -0.368 3.803 4.170 0.003 0.000 0.248 37 I C 2.491 178.556 176.117 -0.086 0.000 1.107 37 I CA 0.805 62.074 61.300 -0.051 0.000 1.373 37 I CB -0.315 37.653 38.000 -0.053 0.000 1.055 37 I HN 0.305 nan 8.210 nan 0.000 0.418 38 C N 0.173 119.422 119.300 -0.085 0.000 2.486 38 C HA -0.088 4.374 4.460 0.003 0.000 0.279 38 C C 3.003 177.875 174.990 -0.198 0.000 1.302 38 C CA 1.336 60.232 59.018 -0.204 0.000 1.720 38 C CB -0.964 26.675 27.740 -0.169 0.000 2.030 38 C HN 0.524 nan 8.230 nan 0.000 0.490 39 T N 0.460 114.984 114.554 -0.050 0.000 2.759 39 T HA -0.187 4.165 4.350 0.003 0.000 0.269 39 T C 1.728 176.402 174.700 -0.043 0.000 1.042 39 T CA 1.258 63.352 62.100 -0.011 0.000 1.140 39 T CB -0.241 68.640 68.868 0.021 0.000 0.864 39 T HN 0.523 nan 8.240 nan 0.000 0.455 40 E N 1.246 121.414 120.200 -0.053 0.000 2.007 40 E HA -0.070 4.282 4.350 0.003 0.000 0.194 40 E C 2.282 178.842 176.600 -0.068 0.000 0.999 40 E CA 1.209 57.579 56.400 -0.051 0.000 0.811 40 E CB -0.385 29.284 29.700 -0.053 0.000 0.762 40 E HN 0.503 nan 8.360 nan 0.000 0.450 41 M N 0.501 120.039 119.600 -0.104 0.000 2.143 41 M HA -0.236 4.246 4.480 0.003 0.000 0.258 41 M C 2.302 178.533 176.300 -0.115 0.000 1.071 41 M CA 1.626 56.859 55.300 -0.112 0.000 1.088 41 M CB -0.374 32.123 32.600 -0.172 0.000 1.360 41 M HN 0.153 nan 8.290 nan 0.000 0.404 42 E N 0.620 120.725 120.200 -0.158 0.000 2.033 42 E HA -0.245 4.107 4.350 0.003 0.000 0.199 42 E C 1.941 178.520 176.600 -0.034 0.000 1.011 42 E CA 1.388 57.725 56.400 -0.106 0.000 0.815 42 E CB 0.166 29.838 29.700 -0.046 0.000 0.755 42 E HN 0.272 nan 8.360 nan 0.000 0.451 43 K N 0.780 121.167 120.400 -0.022 0.000 2.001 43 K HA -0.196 4.126 4.320 0.003 0.000 0.214 43 K C 1.952 178.556 176.600 0.007 0.000 1.050 43 K CA 1.824 58.109 56.287 -0.002 0.000 0.934 43 K CB -0.681 31.817 32.500 -0.003 0.000 0.718 43 K HN 0.363 nan 8.250 nan 0.000 0.443 44 E N -0.259 119.945 120.200 0.006 0.000 2.448 44 E HA -0.110 4.242 4.350 0.003 0.000 0.203 44 E C 0.970 177.607 176.600 0.061 0.000 1.046 44 E CA 0.562 56.985 56.400 0.038 0.000 0.871 44 E CB -0.231 29.491 29.700 0.037 0.000 0.790 44 E HN 0.574 nan 8.360 nan 0.000 0.545 45 G N 1.266 110.086 108.800 0.033 0.000 2.179 45 G HA2 -0.372 3.590 3.960 0.003 0.000 0.260 45 G HA3 -0.372 3.590 3.960 0.003 0.000 0.260 45 G C 0.859 175.789 174.900 0.050 0.000 0.977 45 G CA 0.708 45.832 45.100 0.039 0.000 0.641 45 G HN 0.311 nan 8.290 nan 0.000 0.533 46 K N -0.137 120.296 120.400 0.055 0.000 2.155 46 K HA 0.245 4.566 4.320 0.003 0.000 0.203 46 K C 1.472 178.060 176.600 -0.020 0.000 1.052 46 K CA 1.444 57.780 56.287 0.082 0.000 0.948 46 K CB 0.067 32.640 32.500 0.121 0.000 0.728 46 K HN 0.819 nan 8.250 nan 0.000 0.448 47 I N -3.274 117.225 120.570 -0.118 0.000 3.074 47 I HA 0.424 4.595 4.170 0.003 0.000 0.310 47 I C -1.240 174.831 176.117 -0.078 0.000 1.153 47 I CA -1.038 60.151 61.300 -0.185 0.000 0.993 47 I CB 2.650 40.406 38.000 -0.406 0.000 1.237 47 I HN -0.300 nan 8.210 nan 0.000 0.443 48 S N 1.952 117.656 115.700 0.007 0.000 2.548 48 S HA 0.438 4.910 4.470 0.003 0.000 0.276 48 S C -0.776 173.912 174.600 0.146 0.000 1.129 48 S CA -1.004 57.244 58.200 0.080 0.000 0.931 48 S CB 1.893 65.111 63.200 0.030 0.000 1.068 48 S HN 0.560 nan 8.310 nan 0.000 0.480 49 K N 1.839 122.323 120.400 0.140 0.000 2.397 49 K HA 0.330 4.652 4.320 0.003 0.000 0.265 49 K C 0.114 176.655 176.600 -0.098 0.000 0.982 49 K CA 0.176 56.416 56.287 -0.079 0.000 0.931 49 K CB 0.140 32.542 32.500 -0.163 0.000 0.943 49 K HN 0.666 nan 8.250 nan 0.000 0.501 50 I N -2.867 117.602 120.570 -0.168 0.000 3.239 50 I HA 0.615 4.787 4.170 0.003 0.000 0.314 50 I C 0.173 176.210 176.117 -0.133 0.000 1.126 50 I CA -1.180 60.045 61.300 -0.126 0.000 0.973 50 I CB 1.940 39.870 38.000 -0.117 0.000 1.252 50 I HN 0.558 nan 8.210 nan 0.000 0.463 51 G N 0.578 109.315 108.800 -0.104 0.000 2.568 51 G HA2 0.575 4.537 3.960 0.003 0.000 0.293 51 G HA3 0.575 4.537 3.960 0.003 0.000 0.293 51 G C -2.033 172.805 174.900 -0.103 0.000 1.347 51 G CA -1.150 43.890 45.100 -0.099 0.000 1.039 51 G HN 0.603 nan 8.290 nan 0.000 0.523 52 P HA 0.050 nan 4.420 nan 0.000 0.245 52 P C 1.022 178.263 177.300 -0.097 0.000 1.206 52 P CA 0.525 63.568 63.100 -0.094 0.000 0.781 52 P CB 0.488 32.139 31.700 -0.081 0.000 0.994 53 E N -0.241 119.904 120.200 -0.091 0.000 2.418 53 E HA -0.076 4.276 4.350 0.003 0.000 0.197 53 E C 0.461 176.989 176.600 -0.120 0.000 1.026 53 E CA 0.365 56.710 56.400 -0.092 0.000 0.862 53 E CB -0.961 28.697 29.700 -0.071 0.000 0.799 53 E HN 0.166 nan 8.360 nan 0.000 0.518 54 N N 2.208 120.833 118.700 -0.125 0.000 2.426 54 N HA 0.096 4.838 4.740 0.003 0.000 0.257 54 N C -1.896 173.487 175.510 -0.211 0.000 1.002 54 N CA -1.638 51.324 53.050 -0.147 0.000 0.942 54 N CB 1.657 40.096 38.487 -0.080 0.000 1.112 54 N HN -0.098 nan 8.380 nan 0.000 0.499 55 P HA 0.124 nan 4.420 nan 0.000 0.267 55 P C -0.563 176.521 177.300 -0.361 0.000 1.289 55 P CA 0.067 62.940 63.100 -0.380 0.000 0.866 55 P CB 0.225 31.677 31.700 -0.413 0.000 1.309 56 Y N 0.739 121.047 120.300 0.012 0.000 2.326 56 Y HA 0.522 5.074 4.550 0.003 0.000 0.324 56 Y C 1.156 177.071 175.900 0.024 0.000 1.291 56 Y CA -0.429 57.695 58.100 0.040 0.000 1.348 56 Y CB 0.547 39.062 38.460 0.091 0.000 1.294 56 Y HN -0.096 nan 8.280 nan 0.000 0.525 57 N N -1.013 117.822 118.700 0.225 0.000 2.815 57 N HA 0.287 5.029 4.740 0.003 0.000 0.253 57 N C -2.038 173.542 175.510 0.117 0.000 1.202 57 N CA -0.328 52.801 53.050 0.131 0.000 0.925 57 N CB 1.912 40.434 38.487 0.059 0.000 1.622 57 N HN 0.660 nan 8.380 nan 0.000 0.497 58 T N 2.187 116.792 114.554 0.085 0.000 2.912 58 T HA 0.522 4.874 4.350 0.003 0.000 0.299 58 T C -2.809 171.833 174.700 -0.097 0.000 1.052 58 T CA -0.857 61.245 62.100 0.003 0.000 0.996 58 T CB 2.208 71.046 68.868 -0.049 0.000 1.070 58 T HN 0.315 nan 8.240 nan 0.000 0.465 59 P HA 0.407 nan 4.420 nan 0.000 0.272 59 P C -0.977 176.088 177.300 -0.391 0.000 1.223 59 P CA -0.481 62.338 63.100 -0.468 0.000 0.784 59 P CB 0.566 31.738 31.700 -0.879 0.000 0.923 60 V N -0.652 119.018 119.914 -0.407 0.000 3.114 60 V HA 0.903 5.025 4.120 0.003 0.000 0.308 60 V C -0.833 175.251 176.094 -0.018 0.000 1.168 60 V CA -1.003 61.153 62.300 -0.239 0.000 1.015 60 V CB 1.692 33.354 31.823 -0.268 0.000 1.050 60 V HN 0.648 nan 8.190 nan 0.000 0.433 61 F N -0.523 119.321 119.950 -0.177 0.000 2.817 61 F HA 0.991 5.520 4.527 0.004 0.000 0.317 61 F C -0.558 175.213 175.800 -0.047 0.000 1.168 61 F CA -0.842 57.108 58.000 -0.083 0.000 0.911 61 F CB 1.044 40.091 39.000 0.077 0.000 1.337 61 F HN 0.914 nan 8.300 nan 0.000 0.464 62 A N 1.864 124.753 122.820 0.116 0.000 2.331 62 A HA 0.842 5.163 4.320 0.003 0.000 0.320 62 A C -0.680 177.135 177.584 0.385 0.000 1.138 62 A CA -0.749 51.341 52.037 0.088 0.000 0.790 62 A CB 0.733 19.643 19.000 -0.150 0.000 1.206 62 A HN 1.058 nan 8.150 nan 0.000 0.470 63 I N -1.221 119.566 120.570 0.362 0.000 3.133 63 I HA 0.709 4.881 4.170 0.003 0.000 0.311 63 I C -0.435 175.822 176.117 0.234 0.000 1.072 63 I CA -1.184 60.324 61.300 0.347 0.000 1.015 63 I CB 1.681 39.826 38.000 0.243 0.000 1.233 63 I HN 0.296 nan 8.210 nan 0.000 0.473 68 S N -1.376 114.260 115.700 -0.107 0.000 2.739 68 S HA 0.614 5.086 4.470 0.003 0.000 0.306 68 S C 0.742 175.233 174.600 -0.180 0.000 1.115 68 S CA 0.252 58.379 58.200 -0.122 0.000 0.985 68 S CB 1.854 64.985 63.200 -0.115 0.000 1.133 68 S HN 0.283 nan 8.310 nan 0.000 0.541 69 T N -1.885 112.559 114.554 -0.182 0.000 2.986 69 T HA 0.303 4.655 4.350 0.003 0.000 0.264 69 T C 0.118 174.650 174.700 -0.281 0.000 0.964 69 T CA -0.273 61.676 62.100 -0.251 0.000 0.895 69 T CB 0.057 68.824 68.868 -0.169 0.000 1.163 69 T HN 0.208 nan 8.240 nan 0.000 0.517 70 K N 1.259 121.557 120.400 -0.170 0.000 2.258 70 K HA 0.278 4.600 4.320 0.003 0.000 0.264 70 K C -0.826 175.711 176.600 -0.106 0.000 1.007 70 K CA -0.295 55.942 56.287 -0.082 0.000 0.941 70 K CB 0.678 33.158 32.500 -0.033 0.000 0.966 70 K HN 0.357 nan 8.250 nan 0.000 0.480 71 W N 1.514 122.793 121.300 -0.034 0.000 2.381 71 W HA 0.306 4.967 4.660 0.002 0.000 0.329 71 W C 0.899 177.388 176.519 -0.050 0.000 1.157 71 W CA -0.328 56.996 57.345 -0.036 0.000 1.240 71 W CB 0.717 30.158 29.460 -0.031 0.000 1.199 71 W HN 0.383 nan 8.180 nan 0.000 0.579 72 R N 2.669 123.295 120.500 0.210 0.000 2.664 72 R HA 0.336 4.677 4.340 0.003 0.000 0.286 72 R C -0.438 175.884 176.300 0.038 0.000 0.967 72 R CA -0.876 55.270 56.100 0.077 0.000 0.933 72 R CB 1.224 31.538 30.300 0.023 0.000 1.146 72 R HN 0.327 nan 8.270 nan 0.000 0.468 73 K N 3.668 124.046 120.400 -0.038 0.000 2.205 73 K HA 0.252 4.574 4.320 0.003 0.000 0.279 73 K C -1.433 175.047 176.600 -0.200 0.000 1.027 73 K CA -0.531 55.679 56.287 -0.128 0.000 0.932 73 K CB 0.943 33.358 32.500 -0.141 0.000 1.032 73 K HN 0.327 nan 8.250 nan 0.000 0.466 74 L N 4.796 125.782 121.223 -0.395 0.000 2.409 74 L HA 0.368 4.710 4.340 0.003 0.000 0.272 74 L C -1.444 175.022 176.870 -0.672 0.000 0.980 74 L CA -0.679 53.829 54.840 -0.553 0.000 0.826 74 L CB 1.951 43.508 42.059 -0.837 0.000 1.268 74 L HN 0.283 nan 8.230 nan 0.000 0.407 75 V N 3.334 123.007 119.914 -0.401 0.000 2.513 75 V HA 0.368 4.490 4.120 0.003 0.000 0.299 75 V C -0.547 175.389 176.094 -0.264 0.000 1.035 75 V CA -0.670 61.356 62.300 -0.458 0.000 0.889 75 V CB 1.727 33.108 31.823 -0.737 0.000 0.988 75 V HN 0.726 nan 8.190 nan 0.000 0.440 76 D N 3.236 123.565 120.400 -0.118 0.000 2.558 76 D HA 0.210 4.852 4.640 0.003 0.000 0.221 76 D C 0.466 176.781 176.300 0.025 0.000 1.143 76 D CA -0.179 53.909 54.000 0.146 0.000 1.010 76 D CB -0.161 40.880 40.800 0.401 0.000 1.068 76 D HN 0.449 nan 8.370 nan 0.000 0.511 77 F N 1.297 121.358 119.950 0.185 0.000 2.754 77 F HA 0.146 4.675 4.527 0.003 0.000 0.303 77 F C 2.159 178.066 175.800 0.177 0.000 1.196 77 F CA -0.281 57.824 58.000 0.174 0.000 1.416 77 F CB 0.155 39.279 39.000 0.206 0.000 1.092 77 F HN 0.161 nan 8.300 nan 0.000 0.541 78 R N 0.389 121.059 120.500 0.285 0.000 2.113 78 R HA -0.197 4.145 4.340 0.003 0.000 0.244 78 R C 2.058 178.459 176.300 0.169 0.000 1.142 78 R CA 1.708 57.921 56.100 0.188 0.000 0.953 78 R CB -0.295 30.050 30.300 0.075 0.000 0.860 78 R HN 0.258 nan 8.270 nan 0.000 0.438 79 E N 0.687 120.985 120.200 0.163 0.000 2.031 79 E HA -0.189 4.163 4.350 0.003 0.000 0.193 79 E C 2.027 178.721 176.600 0.156 0.000 0.994 79 E CA 0.837 57.316 56.400 0.132 0.000 0.800 79 E CB -0.458 29.314 29.700 0.120 0.000 0.752 79 E HN 0.134 nan 8.360 nan 0.000 0.447 80 L N 2.294 123.659 121.223 0.236 0.000 1.990 80 L HA -0.208 4.133 4.340 0.003 0.000 0.213 80 L C 1.669 178.717 176.870 0.297 0.000 1.072 80 L CA 1.811 56.803 54.840 0.253 0.000 0.755 80 L CB -0.953 41.325 42.059 0.364 0.000 0.889 80 L HN 0.017 nan 8.230 nan 0.000 0.432 81 N N 0.315 119.218 118.700 0.339 0.000 2.018 81 N HA -0.238 4.504 4.740 0.003 0.000 0.196 81 N C 1.725 177.309 175.510 0.124 0.000 1.043 81 N CA 1.931 55.126 53.050 0.242 0.000 0.856 81 N CB -0.402 38.202 38.487 0.195 0.000 1.042 81 N HN 0.463 nan 8.380 nan 0.000 0.423 82 K N 0.735 121.197 120.400 0.102 0.000 2.160 82 K HA -0.104 4.218 4.320 0.003 0.000 0.206 82 K C 1.918 178.533 176.600 0.025 0.000 1.047 82 K CA 1.095 57.412 56.287 0.050 0.000 0.930 82 K CB -0.137 32.389 32.500 0.044 0.000 0.720 82 K HN 0.304 nan 8.250 nan 0.000 0.450 83 R N 0.319 120.845 120.500 0.043 0.000 2.246 83 R HA 0.050 4.391 4.340 0.003 0.000 0.199 83 R C 0.517 176.825 176.300 0.012 0.000 0.984 83 R CA 0.291 56.393 56.100 0.004 0.000 1.015 83 R CB 0.079 30.362 30.300 -0.029 0.000 0.930 83 R HN 0.006 nan 8.270 nan 0.000 0.475 84 T N 3.049 117.652 114.554 0.082 0.000 2.901 84 T HA 0.001 4.352 4.350 0.003 0.000 0.301 84 T C 0.340 174.935 174.700 -0.174 0.000 1.012 84 T CA -0.213 61.938 62.100 0.085 0.000 1.135 84 T CB 0.995 70.004 68.868 0.236 0.000 0.936 84 T HN 0.253 nan 8.240 nan 0.000 0.539 85 Q N 2.882 122.515 119.800 -0.278 0.000 2.539 85 Q HA 0.047 4.389 4.340 0.003 0.000 0.268 85 Q C -0.735 174.721 176.000 -0.906 0.000 1.109 85 Q CA -0.127 55.384 55.803 -0.488 0.000 0.968 85 Q CB 0.472 28.923 28.738 -0.477 0.000 1.309 85 Q HN 0.450 nan 8.270 nan 0.000 0.497 86 D N 0.189 120.057 120.400 -0.888 0.000 2.332 86 D HA 0.278 4.919 4.640 0.003 0.000 0.252 86 D C -0.696 174.709 176.300 -1.492 0.000 1.050 86 D CA -0.335 52.960 54.000 -1.175 0.000 0.970 86 D CB 0.605 40.895 40.800 -0.850 0.000 1.141 86 D HN 0.521 nan 8.370 nan 0.000 0.485 87 F N 0.021 119.248 119.950 -1.205 0.000 2.879 87 F HA 0.318 4.847 4.527 0.003 0.000 0.354 87 F C -0.179 175.376 175.800 -0.407 0.000 1.291 87 F CA -0.849 56.705 58.000 -0.743 0.000 1.238 87 F CB -0.071 38.574 39.000 -0.591 0.000 1.005 87 F HN 0.172 nan 8.300 nan 0.000 0.508 94 I N -0.420 120.249 120.570 0.165 0.000 2.378 94 I HA 0.634 4.805 4.170 0.003 0.000 0.291 94 I C -2.067 174.179 176.117 0.215 0.000 0.992 94 I CA -2.214 59.192 61.300 0.177 0.000 1.154 94 I CB 1.886 40.018 38.000 0.219 0.000 1.315 94 I HN 0.280 nan 8.210 nan 0.000 0.448 95 P HA 0.059 nan 4.420 nan 0.000 0.268 95 P C -0.662 176.704 177.300 0.110 0.000 1.204 95 P CA 0.159 63.317 63.100 0.096 0.000 0.768 95 P CB 0.526 32.248 31.700 0.037 0.000 0.842 96 H N 4.598 123.658 119.070 -0.016 0.000 2.964 96 H HA 0.119 4.676 4.556 0.003 0.000 0.328 96 H C -1.611 173.597 175.328 -0.199 0.000 1.030 96 H CA -0.886 55.032 56.048 -0.217 0.000 1.445 96 H CB 0.055 29.688 29.762 -0.215 0.000 1.449 96 H HN 0.256 nan 8.280 nan 0.000 0.581 97 P HA 0.148 nan 4.420 nan 0.000 0.274 97 P C 0.206 177.170 177.300 -0.560 0.000 1.504 97 P CA -0.170 62.617 63.100 -0.520 0.000 1.011 97 P CB 0.873 32.332 31.700 -0.401 0.000 1.366 98 A N 4.216 126.872 122.820 -0.274 0.000 2.009 98 A HA -0.197 4.125 4.320 0.003 0.000 0.222 98 A C 2.217 179.697 177.584 -0.173 0.000 1.175 98 A CA 2.236 54.184 52.037 -0.148 0.000 0.651 98 A CB -1.488 17.476 19.000 -0.060 0.000 0.815 98 A HN 0.534 nan 8.150 nan 0.000 0.459 99 G N -0.851 107.841 108.800 -0.179 0.000 2.484 99 G HA2 -0.022 3.939 3.960 0.003 0.000 0.218 99 G HA3 -0.022 3.939 3.960 0.003 0.000 0.218 99 G C 1.344 176.147 174.900 -0.162 0.000 1.130 99 G CA 0.902 45.917 45.100 -0.142 0.000 0.784 99 G HN 0.477 nan 8.290 nan 0.000 0.543 100 L N 1.637 122.724 121.223 -0.227 0.000 2.043 100 L HA -0.146 4.196 4.340 0.003 0.000 0.212 100 L C 2.916 179.670 176.870 -0.192 0.000 1.075 100 L CA 2.497 57.220 54.840 -0.194 0.000 0.752 100 L CB -0.467 41.436 42.059 -0.260 0.000 0.891 100 L HN 0.445 nan 8.230 nan 0.000 0.432 101 K N -0.845 119.429 120.400 -0.211 0.000 2.211 101 K HA -0.195 4.127 4.320 0.003 0.000 0.204 101 K C 1.476 177.920 176.600 -0.259 0.000 1.047 101 K CA 1.617 57.745 56.287 -0.265 0.000 0.935 101 K CB -0.447 31.913 32.500 -0.234 0.000 0.728 101 K HN 0.258 nan 8.250 nan 0.000 0.452 102 K N 1.075 121.366 120.400 -0.182 0.000 2.627 102 K HA 0.115 4.436 4.320 0.003 0.000 0.212 102 K C -0.426 176.095 176.600 -0.132 0.000 1.041 102 K CA -0.010 56.189 56.287 -0.146 0.000 1.205 102 K CB 0.355 32.794 32.500 -0.102 0.000 0.936 102 K HN 0.010 nan 8.250 nan 0.000 0.489 103 K N 0.697 121.004 120.400 -0.154 0.000 2.138 103 K HA 0.191 4.512 4.320 0.003 0.000 0.263 103 K C 0.618 177.141 176.600 -0.128 0.000 0.965 103 K CA -0.284 55.934 56.287 -0.115 0.000 0.868 103 K CB 1.512 33.960 32.500 -0.086 0.000 1.083 103 K HN -0.092 nan 8.250 nan 0.000 0.443 104 K N 0.572 120.913 120.400 -0.097 0.000 2.097 104 K HA -0.022 4.300 4.320 0.003 0.000 0.206 104 K C 0.077 176.654 176.600 -0.037 0.000 1.049 104 K CA 1.014 57.247 56.287 -0.090 0.000 0.933 104 K CB 0.159 32.604 32.500 -0.091 0.000 0.717 104 K HN 0.365 nan 8.250 nan 0.000 0.442 105 S N 0.036 115.687 115.700 -0.081 0.000 2.566 105 S HA 0.345 4.817 4.470 0.003 0.000 0.273 105 S C -1.040 173.472 174.600 -0.147 0.000 1.157 105 S CA -0.894 57.268 58.200 -0.063 0.000 0.938 105 S CB 2.514 65.611 63.200 -0.172 0.000 1.087 105 S HN -0.132 nan 8.310 nan 0.000 0.474 106 V N 2.286 122.174 119.914 -0.042 0.000 2.769 106 V HA 0.751 4.873 4.120 0.003 0.000 0.312 106 V C -0.202 175.996 176.094 0.173 0.000 1.061 106 V CA -0.468 61.892 62.300 0.099 0.000 0.931 106 V CB 2.310 34.196 31.823 0.105 0.000 1.010 106 V HN 0.907 nan 8.190 nan 0.000 0.433 107 T N 2.717 117.424 114.554 0.256 0.000 2.876 107 T HA 0.650 5.002 4.350 0.003 0.000 0.289 107 T C -0.639 174.144 174.700 0.139 0.000 1.014 107 T CA -0.408 61.813 62.100 0.203 0.000 0.986 107 T CB 1.902 70.894 68.868 0.207 0.000 1.021 107 T HN 0.396 nan 8.240 nan 0.000 0.458 108 V N 3.673 123.629 119.914 0.069 0.000 2.630 108 V HA 0.664 4.786 4.120 0.003 0.000 0.305 108 V C -0.435 175.596 176.094 -0.106 0.000 1.046 108 V CA -0.861 61.386 62.300 -0.089 0.000 0.934 108 V CB 1.485 33.256 31.823 -0.087 0.000 1.003 108 V HN 0.680 nan 8.190 nan 0.000 0.451 109 L N 1.983 123.101 121.223 -0.176 0.000 2.422 109 L HA 0.528 4.870 4.340 0.003 0.000 0.264 109 L C -1.073 175.709 176.870 -0.146 0.000 0.984 109 L CA -0.610 54.150 54.840 -0.134 0.000 0.819 109 L CB 2.428 44.413 42.059 -0.124 0.000 1.330 109 L HN 0.551 nan 8.230 nan 0.000 0.410 110 D N 1.777 122.106 120.400 -0.117 0.000 2.468 110 D HA 0.176 4.818 4.640 0.003 0.000 0.218 110 D C 0.611 176.829 176.300 -0.138 0.000 1.155 110 D CA -0.258 53.677 54.000 -0.108 0.000 0.924 110 D CB 1.249 41.996 40.800 -0.088 0.000 1.029 110 D HN 0.310 nan 8.370 nan 0.000 0.515 111 V N 2.072 121.884 119.914 -0.170 0.000 3.490 111 V HA 0.341 4.462 4.120 0.003 0.000 0.315 111 V C 1.719 177.563 176.094 -0.417 0.000 1.284 111 V CA 0.419 62.565 62.300 -0.257 0.000 1.233 111 V CB -0.033 31.641 31.823 -0.250 0.000 1.101 111 V HN 0.379 nan 8.190 nan 0.000 0.425 112 G N 1.386 110.021 108.800 -0.274 0.000 2.432 112 G HA2 -0.217 3.744 3.960 0.003 0.000 0.219 112 G HA3 -0.217 3.744 3.960 0.003 0.000 0.219 112 G C 0.876 175.588 174.900 -0.314 0.000 1.135 112 G CA 1.080 46.025 45.100 -0.258 0.000 0.767 112 G HN 0.628 nan 8.290 nan 0.000 0.550 113 D N 0.955 121.221 120.400 -0.223 0.000 2.309 113 D HA 0.103 4.745 4.640 0.003 0.000 0.212 113 D C 2.524 178.794 176.300 -0.050 0.000 0.968 113 D CA 0.824 54.748 54.000 -0.126 0.000 0.882 113 D CB -0.101 40.620 40.800 -0.131 0.000 0.918 113 D HN 0.353 nan 8.370 nan 0.000 0.503 114 A N 0.078 122.677 122.820 -0.369 0.000 2.070 114 A HA -0.176 4.146 4.320 0.003 0.000 0.220 114 A C 1.321 178.593 177.584 -0.520 0.000 1.159 114 A CA 0.873 52.636 52.037 -0.457 0.000 0.656 114 A CB -0.729 17.774 19.000 -0.829 0.000 0.800 114 A HN 0.247 nan 8.150 nan 0.000 0.453 115 Y N -0.210 119.912 120.300 -0.296 0.000 2.263 115 Y HA -0.121 4.431 4.550 0.003 0.000 0.292 115 Y C 2.089 177.971 175.900 -0.030 0.000 1.130 115 Y CA 0.440 58.405 58.100 -0.227 0.000 1.179 115 Y CB -1.462 36.910 38.460 -0.147 0.000 0.998 115 Y HN 0.551 nan 8.280 nan 0.000 0.532 116 F N 0.020 120.028 119.950 0.097 0.000 2.225 116 F HA -0.257 4.272 4.527 0.003 0.000 0.302 116 F C 2.001 177.862 175.800 0.101 0.000 1.068 116 F CA 1.349 59.415 58.000 0.111 0.000 1.327 116 F CB -1.095 37.951 39.000 0.077 0.000 1.043 116 F HN -0.110 nan 8.300 nan 0.000 0.506 117 S N 0.459 115.615 115.700 -0.907 0.000 2.359 117 S HA -0.086 4.385 4.470 0.003 0.000 0.224 117 S C 0.966 175.417 174.600 -0.248 0.000 1.035 117 S CA 1.002 58.734 58.200 -0.780 0.000 1.018 117 S CB -0.616 62.321 63.200 -0.438 0.000 0.876 117 S HN 0.183 nan 8.310 nan 0.000 0.448 118 V N 4.525 124.410 119.914 -0.050 0.000 2.607 118 V HA 0.288 4.409 4.120 0.003 0.000 0.289 118 V C -2.029 174.091 176.094 0.044 0.000 1.053 118 V CA -2.103 60.222 62.300 0.042 0.000 0.996 118 V CB 0.903 32.812 31.823 0.143 0.000 0.995 118 V HN 0.211 nan 8.190 nan 0.000 0.476 119 P HA 0.311 nan 4.420 nan 0.000 0.276 119 P C -1.080 176.258 177.300 0.063 0.000 1.244 119 P CA -0.498 62.634 63.100 0.053 0.000 0.801 119 P CB 1.626 33.349 31.700 0.039 0.000 1.006 120 L N 1.606 122.871 121.223 0.071 0.000 2.307 120 L HA 0.429 4.771 4.340 0.003 0.000 0.284 120 L C -0.204 176.710 176.870 0.072 0.000 1.023 120 L CA -0.619 54.261 54.840 0.067 0.000 0.810 120 L CB 0.638 42.729 42.059 0.054 0.000 1.231 120 L HN 0.246 nan 8.230 nan 0.000 0.423 121 D N 3.050 123.495 120.400 0.075 0.000 2.662 121 D HA -0.130 4.511 4.640 0.003 0.000 0.233 121 D C 1.027 177.386 176.300 0.099 0.000 1.129 121 D CA 0.942 54.993 54.000 0.084 0.000 0.851 121 D CB 0.742 41.596 40.800 0.091 0.000 1.152 121 D HN 0.779 nan 8.370 nan 0.000 0.507 122 E N 2.432 122.671 120.200 0.066 0.000 2.114 122 E HA -0.224 4.128 4.350 0.003 0.000 0.199 122 E C 0.912 177.532 176.600 0.033 0.000 1.008 122 E CA 1.403 57.829 56.400 0.044 0.000 0.810 122 E CB 0.130 29.848 29.700 0.029 0.000 0.739 122 E HN 0.633 nan 8.360 nan 0.000 0.456 123 D N -0.832 119.602 120.400 0.057 0.000 2.371 123 D HA -0.104 4.538 4.640 0.003 0.000 0.221 123 D C 1.144 177.470 176.300 0.042 0.000 0.986 123 D CA 0.512 54.536 54.000 0.040 0.000 0.899 123 D CB 0.104 40.949 40.800 0.076 0.000 0.902 123 D HN 0.159 nan 8.370 nan 0.000 0.530 124 F N 1.273 121.177 119.950 -0.078 0.000 2.678 124 F HA 0.159 4.688 4.527 0.003 0.000 0.291 124 F C 2.096 177.784 175.800 -0.186 0.000 1.123 124 F CA -0.105 57.852 58.000 -0.072 0.000 1.395 124 F CB 0.232 39.238 39.000 0.010 0.000 1.121 124 F HN -0.308 nan 8.300 nan 0.000 0.592 125 R N 1.338 121.788 120.500 -0.082 0.000 2.134 125 R HA -0.275 4.067 4.340 0.003 0.000 0.248 125 R C 2.262 178.433 176.300 -0.216 0.000 1.143 125 R CA 2.414 58.452 56.100 -0.103 0.000 0.957 125 R CB -0.825 29.463 30.300 -0.020 0.000 0.867 125 R HN 0.383 nan 8.270 nan 0.000 0.441 126 K N -0.021 120.181 120.400 -0.329 0.000 2.144 126 K HA -0.227 4.095 4.320 0.003 0.000 0.209 126 K C 1.516 177.966 176.600 -0.250 0.000 1.047 126 K CA 2.001 58.121 56.287 -0.279 0.000 0.927 126 K CB -0.556 31.740 32.500 -0.340 0.000 0.716 126 K HN 0.257 nan 8.250 nan 0.000 0.454 127 Y N 2.470 122.511 120.300 -0.432 0.000 2.571 127 Y HA -0.045 4.507 4.550 0.003 0.000 0.294 127 Y C 2.260 177.984 175.900 -0.293 0.000 1.141 127 Y CA 1.134 58.871 58.100 -0.605 0.000 1.308 127 Y CB -0.635 37.181 38.460 -1.074 0.000 1.002 127 Y HN 0.361 nan 8.280 nan 0.000 0.551 128 T N -2.641 111.893 114.554 -0.032 0.000 3.144 128 T HA 0.484 4.836 4.350 0.003 0.000 0.249 128 T C 0.926 175.867 174.700 0.403 0.000 1.089 128 T CA 0.050 62.295 62.100 0.241 0.000 0.989 128 T CB -0.556 68.437 68.868 0.207 0.000 0.992 128 T HN 0.204 nan 8.240 nan 0.000 0.540 129 A N 1.919 124.877 122.820 0.231 0.000 2.565 129 A HA 0.492 4.814 4.320 0.003 0.000 0.237 129 A C -0.019 177.702 177.584 0.229 0.000 1.053 129 A CA -0.240 51.890 52.037 0.154 0.000 0.755 129 A CB -0.623 18.433 19.000 0.094 0.000 0.980 129 A HN 0.815 nan 8.150 nan 0.000 0.506 130 F N -0.678 119.320 119.950 0.079 0.000 2.626 130 F HA 0.808 5.337 4.527 0.003 0.000 0.311 130 F C -0.464 175.336 175.800 -0.001 0.000 1.088 130 F CA -0.790 57.218 58.000 0.014 0.000 0.949 130 F CB 1.406 40.407 39.000 0.001 0.000 1.322 130 F HN 0.345 nan 8.300 nan 0.000 0.461 131 T N 3.140 117.777 114.554 0.138 0.000 2.881 131 T HA 0.557 4.908 4.350 0.003 0.000 0.290 131 T C -0.571 174.167 174.700 0.064 0.000 1.000 131 T CA -0.446 61.654 62.100 -0.000 0.000 0.978 131 T CB 1.426 70.257 68.868 -0.063 0.000 0.997 131 T HN 0.594 nan 8.240 nan 0.000 0.443 132 I N 6.065 126.661 120.570 0.042 0.000 2.301 132 I HA 0.276 4.448 4.170 0.003 0.000 0.292 132 I C -1.771 174.329 176.117 -0.028 0.000 1.046 132 I CA -2.209 59.115 61.300 0.039 0.000 1.282 132 I CB 1.097 39.147 38.000 0.083 0.000 1.409 132 I HN 0.319 nan 8.210 nan 0.000 0.484 133 P HA 0.102 nan 4.420 nan 0.000 0.275 133 P C -0.729 176.545 177.300 -0.042 0.000 1.266 133 P CA -0.349 62.724 63.100 -0.044 0.000 0.793 133 P CB 0.952 32.627 31.700 -0.042 0.000 1.074 134 S N -0.498 115.178 115.700 -0.041 0.000 2.594 134 S HA 0.452 4.924 4.470 0.003 0.000 0.296 134 S C 0.139 174.720 174.600 -0.032 0.000 1.124 134 S CA -0.963 57.214 58.200 -0.038 0.000 1.011 134 S CB 0.193 63.368 63.200 -0.041 0.000 1.016 134 S HN 0.274 nan 8.310 nan 0.000 0.485 135 I N 3.212 123.764 120.570 -0.031 0.000 2.906 135 I HA -0.067 4.105 4.170 0.003 0.000 0.301 135 I C 1.295 177.399 176.117 -0.022 0.000 1.221 135 I CA 0.589 61.874 61.300 -0.026 0.000 1.435 135 I CB -0.442 37.543 38.000 -0.024 0.000 1.345 135 I HN 1.037 nan 8.210 nan 0.000 0.558 136 N N 5.123 123.811 118.700 -0.020 0.000 2.753 136 N HA -0.277 4.465 4.740 0.003 0.000 0.251 136 N C 0.101 175.599 175.510 -0.020 0.000 1.097 136 N CA 1.280 54.319 53.050 -0.018 0.000 0.786 136 N CB -0.959 37.519 38.487 -0.016 0.000 1.137 136 N HN 0.857 nan 8.380 nan 0.000 0.566 137 N N -1.019 117.667 118.700 -0.023 0.000 2.708 137 N HA -0.229 4.513 4.740 0.003 0.000 0.249 137 N C -0.373 175.121 175.510 -0.027 0.000 1.097 137 N CA 1.301 54.336 53.050 -0.026 0.000 0.710 137 N CB -1.177 37.295 38.487 -0.024 0.000 1.032 137 N HN 0.735 nan 8.380 nan 0.000 0.551 138 E N -0.459 119.725 120.200 -0.027 0.000 2.502 138 E HA 0.042 4.394 4.350 0.003 0.000 0.194 138 E C 0.064 176.645 176.600 -0.031 0.000 1.062 138 E CA 0.569 56.954 56.400 -0.026 0.000 0.867 138 E CB 0.335 30.021 29.700 -0.023 0.000 0.888 138 E HN 0.230 nan 8.360 nan 0.000 0.510 139 T N 1.227 115.759 114.554 -0.036 0.000 2.916 139 T HA 0.313 4.665 4.350 0.003 0.000 0.305 139 T C -2.699 171.970 174.700 -0.053 0.000 1.119 139 T CA -1.501 60.573 62.100 -0.044 0.000 1.008 139 T CB 2.124 70.966 68.868 -0.044 0.000 1.129 139 T HN -0.198 nan 8.240 nan 0.000 0.480 140 P HA 0.338 nan 4.420 nan 0.000 0.271 140 P C 0.311 177.558 177.300 -0.088 0.000 1.218 140 P CA -0.212 62.844 63.100 -0.074 0.000 0.780 140 P CB 0.321 31.972 31.700 -0.081 0.000 0.901 141 G N 1.626 110.371 108.800 -0.093 0.000 2.664 141 G HA2 0.254 4.216 3.960 0.003 0.000 0.242 141 G HA3 0.254 4.216 3.960 0.003 0.000 0.242 141 G C -0.338 174.466 174.900 -0.161 0.000 1.225 141 G CA -0.558 44.478 45.100 -0.106 0.000 0.849 141 G HN 0.450 nan 8.290 nan 0.000 0.581 142 I N 1.875 122.330 120.570 -0.191 0.000 2.307 142 I HA 0.222 4.393 4.170 0.003 0.000 0.287 142 I C 0.385 176.192 176.117 -0.516 0.000 1.054 142 I CA -0.537 60.555 61.300 -0.346 0.000 1.218 142 I CB 0.614 38.431 38.000 -0.304 0.000 1.398 142 I HN 0.190 nan 8.210 nan 0.000 0.475 143 R N 5.741 125.927 120.500 -0.522 0.000 2.390 143 R HA 0.495 4.837 4.340 0.003 0.000 0.291 143 R C -1.166 174.695 176.300 -0.732 0.000 1.070 143 R CA -0.290 55.498 56.100 -0.521 0.000 1.014 143 R CB 1.058 31.165 30.300 -0.321 0.000 1.007 143 R HN 0.392 nan 8.270 nan 0.000 0.466 144 Y N -0.231 119.685 120.300 -0.641 0.000 2.715 144 Y HA 0.292 4.844 4.550 0.003 0.000 0.331 144 Y C 0.009 175.587 175.900 -0.535 0.000 1.197 144 Y CA -0.926 56.800 58.100 -0.624 0.000 1.079 144 Y CB 1.813 39.759 38.460 -0.857 0.000 1.298 144 Y HN 0.495 nan 8.280 nan 0.000 0.477 145 Q N -0.643 119.110 119.800 -0.080 0.000 2.482 145 Q HA 0.504 4.846 4.340 0.003 0.000 0.286 145 Q C -2.259 173.796 176.000 0.093 0.000 1.007 145 Q CA -1.062 54.774 55.803 0.054 0.000 0.801 145 Q CB 2.014 30.767 28.738 0.025 0.000 1.455 145 Q HN 0.600 nan 8.270 nan 0.000 0.398 146 Y N 1.045 121.428 120.300 0.137 0.000 2.304 146 Y HA 0.260 4.811 4.550 0.003 0.000 0.327 146 Y C 0.595 176.526 175.900 0.052 0.000 1.209 146 Y CA 0.383 58.550 58.100 0.112 0.000 1.299 146 Y CB 1.409 39.928 38.460 0.100 0.000 1.249 146 Y HN 0.804 nan 8.280 nan 0.000 0.519 147 N N -0.145 118.683 118.700 0.214 0.000 2.273 147 N HA 0.126 4.868 4.740 0.003 0.000 0.192 147 N C -0.767 174.835 175.510 0.154 0.000 1.132 147 N CA 0.044 53.175 53.050 0.135 0.000 0.887 147 N CB 0.938 39.476 38.487 0.085 0.000 1.048 147 N HN 0.347 nan 8.380 nan 0.000 0.490 148 V N -1.667 118.392 119.914 0.242 0.000 3.181 148 V HA 0.510 4.632 4.120 0.003 0.000 0.314 148 V C -0.140 176.054 176.094 0.165 0.000 1.173 148 V CA -1.263 61.157 62.300 0.201 0.000 1.052 148 V CB 1.135 33.100 31.823 0.237 0.000 1.123 148 V HN -0.096 nan 8.190 nan 0.000 0.454 149 L N 2.202 123.491 121.223 0.110 0.000 2.534 149 L HA 0.326 4.668 4.340 0.003 0.000 0.271 149 L C -2.247 174.583 176.870 -0.066 0.000 1.178 149 L CA -1.036 53.815 54.840 0.018 0.000 0.907 149 L CB 0.316 42.388 42.059 0.022 0.000 1.164 149 L HN 0.509 nan 8.230 nan 0.000 0.482 150 P HA 0.161 nan 4.420 nan 0.000 0.284 150 P C -1.153 176.024 177.300 -0.205 0.000 1.253 150 P CA -0.577 62.140 63.100 -0.638 0.000 0.800 150 P CB 0.690 31.701 31.700 -1.148 0.000 0.961 151 Q N 1.352 121.166 119.800 0.023 0.000 2.304 151 Q HA 0.427 4.768 4.340 0.003 0.000 0.260 151 Q C 1.073 177.220 176.000 0.245 0.000 0.965 151 Q CA 0.405 56.326 55.803 0.195 0.000 0.898 151 Q CB 0.300 29.163 28.738 0.208 0.000 1.196 151 Q HN 0.846 nan 8.270 nan 0.000 0.402 152 G N 1.792 110.744 108.800 0.253 0.000 2.195 152 G HA2 -0.232 3.730 3.960 0.003 0.000 0.224 152 G HA3 -0.232 3.730 3.960 0.003 0.000 0.224 152 G C -0.693 174.430 174.900 0.371 0.000 0.990 152 G CA -0.355 44.975 45.100 0.383 0.000 0.639 152 G HN 0.622 nan 8.290 nan 0.000 0.514 153 W N 2.665 123.857 121.300 -0.179 0.000 2.381 153 W HA 0.640 5.301 4.660 0.003 0.000 0.329 153 W C 1.513 177.893 176.519 -0.233 0.000 1.157 153 W CA -0.614 56.509 57.345 -0.369 0.000 1.240 153 W CB 1.046 30.095 29.460 -0.684 0.000 1.199 153 W HN 0.164 nan 8.180 nan 0.000 0.579 154 K N 2.189 122.230 120.400 -0.598 0.000 2.076 154 K HA 0.052 4.374 4.320 0.003 0.000 0.204 154 K C 1.780 177.797 176.600 -0.971 0.000 1.051 154 K CA 1.393 57.325 56.287 -0.593 0.000 0.949 154 K CB -0.835 31.447 32.500 -0.363 0.000 0.726 154 K HN 0.616 nan 8.250 nan 0.000 0.443 155 G N 0.936 108.549 108.800 -1.980 0.000 2.499 155 G HA2 -0.258 3.704 3.960 0.003 0.000 0.221 155 G HA3 -0.258 3.704 3.960 0.003 0.000 0.221 155 G C 1.283 175.423 174.900 -1.267 0.000 1.109 155 G CA 1.003 44.861 45.100 -2.069 0.000 0.749 155 G HN 0.365 nan 8.290 nan 0.000 0.568 156 S N 1.473 116.638 115.700 -0.891 0.000 2.336 156 S HA -0.058 4.414 4.470 0.003 0.000 0.214 156 S C 0.379 174.594 174.600 -0.643 0.000 1.032 156 S CA 1.446 59.207 58.200 -0.731 0.000 1.001 156 S CB -0.870 61.669 63.200 -1.101 0.000 0.953 156 S HN 0.378 nan 8.310 nan 0.000 0.430 157 P HA -0.156 nan 4.420 nan 0.000 0.217 157 P C 1.183 178.441 177.300 -0.069 0.000 1.148 157 P CA 1.703 64.779 63.100 -0.041 0.000 0.834 157 P CB -0.134 31.548 31.700 -0.030 0.000 0.783 158 A N 0.828 123.464 122.820 -0.306 0.000 1.824 158 A HA -0.164 4.158 4.320 0.003 0.000 0.215 158 A C 2.407 179.802 177.584 -0.315 0.000 1.209 158 A CA 1.773 53.586 52.037 -0.375 0.000 0.614 158 A CB -1.636 16.887 19.000 -0.796 0.000 0.852 158 A HN 0.094 nan 8.150 nan 0.000 0.447 159 I N -1.772 118.538 120.570 -0.435 0.000 2.290 159 I HA -0.276 3.895 4.170 0.003 0.000 0.253 159 I C 2.056 178.140 176.117 -0.055 0.000 1.112 159 I CA 1.713 62.858 61.300 -0.258 0.000 1.377 159 I CB -0.270 37.598 38.000 -0.220 0.000 1.060 159 I HN 0.448 nan 8.210 nan 0.000 0.428 160 F N 0.844 120.719 119.950 -0.125 0.000 2.692 160 F HA 0.052 4.581 4.527 0.003 0.000 0.303 160 F C 2.023 177.802 175.800 -0.036 0.000 1.114 160 F CA -0.037 57.954 58.000 -0.016 0.000 1.361 160 F CB -0.061 39.041 39.000 0.169 0.000 1.063 160 F HN -0.056 nan 8.300 nan 0.000 0.550 161 Q N 0.674 120.431 119.800 -0.072 0.000 2.016 161 Q HA -0.172 4.170 4.340 0.003 0.000 0.200 161 Q C 2.535 178.417 176.000 -0.198 0.000 0.978 161 Q CA 2.545 58.289 55.803 -0.098 0.000 0.833 161 Q CB -0.495 28.208 28.738 -0.058 0.000 0.895 161 Q HN 0.466 nan 8.270 nan 0.000 0.427 162 S N -0.760 114.823 115.700 -0.195 0.000 2.368 162 S HA -0.219 4.252 4.470 0.003 0.000 0.226 162 S C 2.169 176.596 174.600 -0.289 0.000 1.044 162 S CA 1.711 59.799 58.200 -0.187 0.000 1.062 162 S CB -0.905 62.208 63.200 -0.145 0.000 0.931 162 S HN 0.341 nan 8.310 nan 0.000 0.440 163 S N 1.616 117.026 115.700 -0.484 0.000 2.368 163 S HA -0.016 4.456 4.470 0.003 0.000 0.225 163 S C 1.837 175.996 174.600 -0.735 0.000 1.030 163 S CA 1.484 59.284 58.200 -0.667 0.000 0.999 163 S CB -0.526 62.047 63.200 -1.044 0.000 0.844 163 S HN 0.434 nan 8.310 nan 0.000 0.459 164 M N 2.033 121.157 119.600 -0.793 0.000 2.066 164 M HA -0.084 4.398 4.480 0.003 0.000 0.259 164 M C 2.415 178.575 176.300 -0.235 0.000 1.074 164 M CA 2.062 57.130 55.300 -0.386 0.000 1.114 164 M CB -1.597 30.958 32.600 -0.075 0.000 1.306 164 M HN 0.316 nan 8.290 nan 0.000 0.411 165 T N -0.031 114.425 114.554 -0.163 0.000 2.624 165 T HA -0.256 4.096 4.350 0.003 0.000 0.268 165 T C 1.883 176.526 174.700 -0.095 0.000 1.041 165 T CA 2.445 64.493 62.100 -0.086 0.000 1.159 165 T CB -0.220 68.615 68.868 -0.055 0.000 0.863 165 T HN 0.473 nan 8.240 nan 0.000 0.434 166 K N 0.563 120.880 120.400 -0.137 0.000 2.001 166 K HA -0.186 4.136 4.320 0.003 0.000 0.223 166 K C 2.296 178.832 176.600 -0.107 0.000 1.055 166 K CA 2.450 58.673 56.287 -0.107 0.000 0.965 166 K CB -0.707 31.709 32.500 -0.141 0.000 0.730 166 K HN 0.732 nan 8.250 nan 0.000 0.449 167 I N -0.721 119.673 120.570 -0.292 0.000 2.335 167 I HA -0.270 3.901 4.170 0.003 0.000 0.251 167 I C 1.895 177.978 176.117 -0.056 0.000 1.129 167 I CA 1.494 62.551 61.300 -0.405 0.000 1.402 167 I CB -0.292 37.072 38.000 -1.060 0.000 1.069 167 I HN 0.103 nan 8.210 nan 0.000 0.424 168 L N 0.861 122.056 121.223 -0.048 0.000 2.023 168 L HA -0.119 4.223 4.340 0.003 0.000 0.205 168 L C 2.628 179.630 176.870 0.220 0.000 1.073 168 L CA 1.453 56.361 54.840 0.113 0.000 0.745 168 L CB -0.762 41.318 42.059 0.035 0.000 0.900 168 L HN 0.275 nan 8.230 nan 0.000 0.435 169 E N 0.220 120.496 120.200 0.126 0.000 2.239 169 E HA -0.311 4.041 4.350 0.003 0.000 0.240 169 E C -0.558 176.119 176.600 0.128 0.000 1.079 169 E CA 2.296 58.761 56.400 0.109 0.000 0.991 169 E CB -1.653 28.089 29.700 0.070 0.000 0.863 169 E HN 0.398 nan 8.360 nan 0.000 0.491 170 P HA -0.211 nan 4.420 nan 0.000 0.219 170 P C 0.943 178.285 177.300 0.071 0.000 1.149 170 P CA 1.276 64.416 63.100 0.067 0.000 0.835 170 P CB -0.065 31.655 31.700 0.032 0.000 0.778 171 F N -0.838 119.115 119.950 0.004 0.000 2.383 171 F HA 0.133 4.662 4.527 0.003 0.000 0.287 171 F C 2.214 178.038 175.800 0.040 0.000 1.069 171 F CA 0.545 58.560 58.000 0.024 0.000 1.402 171 F CB -0.106 38.978 39.000 0.140 0.000 1.116 171 F HN -0.368 nan 8.300 nan 0.000 0.549 172 R N 0.341 120.964 120.500 0.206 0.000 2.127 172 R HA -0.176 4.166 4.340 0.003 0.000 0.238 172 R C 1.927 178.220 176.300 -0.011 0.000 1.134 172 R CA 1.790 57.951 56.100 0.102 0.000 0.975 172 R CB -0.189 30.183 30.300 0.120 0.000 0.865 172 R HN 0.219 nan 8.270 nan 0.000 0.447 173 K N 0.100 120.490 120.400 -0.018 0.000 2.098 173 K HA -0.035 4.286 4.320 0.003 0.000 0.203 173 K C 2.063 178.605 176.600 -0.096 0.000 1.051 173 K CA 0.859 57.121 56.287 -0.041 0.000 0.957 173 K CB 0.167 32.658 32.500 -0.015 0.000 0.738 173 K HN 0.127 nan 8.250 nan 0.000 0.447 174 Q N 0.351 120.060 119.800 -0.151 0.000 2.226 174 Q HA -0.077 4.264 4.340 0.003 0.000 0.204 174 Q C -0.396 175.444 176.000 -0.265 0.000 0.975 174 Q CA 0.934 56.617 55.803 -0.200 0.000 0.866 174 Q CB -0.015 28.576 28.738 -0.245 0.000 0.915 174 Q HN 0.252 nan 8.270 nan 0.000 0.440 175 N N 0.269 118.763 118.700 -0.343 0.000 2.648 175 N HA 0.113 4.855 4.740 0.003 0.000 0.261 175 N C -2.393 173.025 175.510 -0.153 0.000 1.138 175 N CA -0.997 51.874 53.050 -0.298 0.000 0.804 175 N CB 1.605 39.776 38.487 -0.526 0.000 1.237 175 N HN -0.052 nan 8.380 nan 0.000 0.532 176 P HA 0.047 nan 4.420 nan 0.000 0.255 176 P C -0.030 177.259 177.300 -0.018 0.000 1.248 176 P CA 0.559 63.637 63.100 -0.037 0.000 0.807 176 P CB 0.575 32.255 31.700 -0.033 0.000 1.150 177 D N -0.383 120.004 120.400 -0.022 0.000 2.339 177 D HA 0.108 4.750 4.640 0.003 0.000 0.217 177 D C 0.533 176.845 176.300 0.020 0.000 1.050 177 D CA 0.107 54.104 54.000 -0.005 0.000 0.856 177 D CB -0.074 40.722 40.800 -0.008 0.000 0.922 177 D HN 0.095 nan 8.370 nan 0.000 0.518 178 I N 0.964 121.555 120.570 0.036 0.000 2.437 178 I HA 0.265 4.437 4.170 0.003 0.000 0.298 178 I C -0.424 175.752 176.117 0.099 0.000 0.984 178 I CA -1.094 60.261 61.300 0.092 0.000 1.214 178 I CB 2.122 40.212 38.000 0.150 0.000 1.365 178 I HN -0.270 nan 8.210 nan 0.000 0.469 179 V N 6.979 126.956 119.914 0.105 0.000 2.435 179 V HA 0.453 4.574 4.120 0.003 0.000 0.290 179 V C -0.037 176.149 176.094 0.153 0.000 1.030 179 V CA -0.482 61.875 62.300 0.095 0.000 0.881 179 V CB 1.782 33.627 31.823 0.036 0.000 0.983 179 V HN 0.458 nan 8.190 nan 0.000 0.445 180 I N 5.055 125.725 120.570 0.167 0.000 2.410 180 I HA 0.429 4.600 4.170 0.003 0.000 0.286 180 I C -1.243 175.038 176.117 0.273 0.000 1.009 180 I CA -0.502 60.920 61.300 0.204 0.000 1.111 180 I CB 1.451 39.552 38.000 0.169 0.000 1.262 180 I HN 0.644 nan 8.210 nan 0.000 0.443 181 Y N 6.210 126.614 120.300 0.174 0.000 2.409 181 Y HA 0.418 4.970 4.550 0.003 0.000 0.343 181 Y C -0.519 175.576 175.900 0.325 0.000 0.973 181 Y CA -0.633 57.597 58.100 0.217 0.000 1.064 181 Y CB 1.786 40.366 38.460 0.199 0.000 1.207 181 Y HN 0.496 nan 8.280 nan 0.000 0.452 182 Q N 5.880 125.465 119.800 -0.358 0.000 2.348 182 Q HA 0.268 4.609 4.340 0.003 0.000 0.265 182 Q C -2.291 173.493 176.000 -0.361 0.000 0.998 182 Q CA -0.816 54.847 55.803 -0.233 0.000 0.831 182 Q CB 1.327 30.022 28.738 -0.072 0.000 1.251 182 Q HN 0.796 nan 8.270 nan 0.000 0.456 183 Y N 6.535 126.767 120.300 -0.113 0.000 2.338 183 Y HA 0.267 4.819 4.550 0.003 0.000 0.333 183 Y C 0.261 176.269 175.900 0.181 0.000 0.968 183 Y CA -0.475 57.644 58.100 0.032 0.000 1.123 183 Y CB 0.859 39.431 38.460 0.187 0.000 1.165 183 Y HN 0.885 nan 8.280 nan 0.000 0.452 184 M N 1.763 121.205 119.600 -0.263 0.000 7.319 184 M HA -0.414 4.067 4.480 0.003 0.000 0.311 184 M C 0.519 176.930 176.300 0.185 0.000 0.480 184 M CA 2.296 57.598 55.300 0.003 0.000 1.311 184 M CB -1.579 31.177 32.600 0.260 0.000 0.421 184 M HN 0.746 nan 8.290 nan 0.000 0.731 185 D N 0.614 121.175 120.400 0.269 0.000 2.350 185 D HA 0.174 4.816 4.640 0.003 0.000 0.213 185 D C 0.075 176.420 176.300 0.076 0.000 1.031 185 D CA 0.362 54.477 54.000 0.193 0.000 0.861 185 D CB 0.059 40.966 40.800 0.178 0.000 0.926 185 D HN 0.367 nan 8.370 nan 0.000 0.520 186 D N 0.203 120.684 120.400 0.136 0.000 2.388 186 D HA 0.399 5.041 4.640 0.003 0.000 0.254 186 D C -0.338 175.872 176.300 -0.149 0.000 1.111 186 D CA -0.392 53.579 54.000 -0.048 0.000 0.993 186 D CB 1.813 42.562 40.800 -0.085 0.000 1.118 186 D HN -0.155 nan 8.370 nan 0.000 0.502 187 L N 1.276 122.297 121.223 -0.336 0.000 2.482 187 L HA 0.263 4.605 4.340 0.003 0.000 0.269 187 L C -1.683 175.007 176.870 -0.300 0.000 0.967 187 L CA -0.550 54.167 54.840 -0.205 0.000 0.851 187 L CB 1.251 43.237 42.059 -0.121 0.000 1.242 187 L HN 0.245 nan 8.230 nan 0.000 0.404 188 Y N 3.821 124.209 120.300 0.147 0.000 2.331 188 Y HA 0.649 5.200 4.550 0.003 0.000 0.338 188 Y C -0.027 175.970 175.900 0.162 0.000 0.976 188 Y CA -1.059 57.147 58.100 0.176 0.000 1.137 188 Y CB 1.581 40.187 38.460 0.243 0.000 1.172 188 Y HN 0.198 nan 8.280 nan 0.000 0.478 189 V N 2.936 123.003 119.914 0.254 0.000 2.384 189 V HA 0.774 4.896 4.120 0.003 0.000 0.287 189 V C 0.295 176.542 176.094 0.255 0.000 1.020 189 V CA -0.795 61.640 62.300 0.225 0.000 0.850 189 V CB 1.386 33.308 31.823 0.166 0.000 0.987 189 V HN 0.945 nan 8.190 nan 0.000 0.436 190 G N 2.878 111.800 108.800 0.203 0.000 2.544 190 G HA2 0.695 4.657 3.960 0.003 0.000 0.313 190 G HA3 0.695 4.657 3.960 0.003 0.000 0.313 190 G C -0.494 174.481 174.900 0.125 0.000 1.316 190 G CA -0.266 44.918 45.100 0.141 0.000 0.944 190 G HN 0.945 nan 8.290 nan 0.000 0.489 191 S N 0.444 116.213 115.700 0.115 0.000 2.588 191 S HA 0.453 4.924 4.470 0.003 0.000 0.275 191 S C -0.430 174.181 174.600 0.019 0.000 1.130 191 S CA -0.774 57.488 58.200 0.104 0.000 0.855 191 S CB 2.256 65.591 63.200 0.226 0.000 1.116 191 S HN 0.315 nan 8.310 nan 0.000 0.472 192 D N 0.897 121.306 120.400 0.015 0.000 2.339 192 D HA 0.262 4.903 4.640 0.003 0.000 0.217 192 D C 0.496 176.796 176.300 -0.001 0.000 1.050 192 D CA -0.032 53.959 54.000 -0.015 0.000 0.856 192 D CB -0.188 40.602 40.800 -0.017 0.000 0.922 192 D HN 0.426 nan 8.370 nan 0.000 0.518 193 L N 1.209 122.458 121.223 0.043 0.000 2.473 193 L HA 0.052 4.394 4.340 0.003 0.000 0.280 193 L C 0.950 177.848 176.870 0.046 0.000 1.266 193 L CA -0.110 54.768 54.840 0.064 0.000 0.824 193 L CB 0.015 42.150 42.059 0.127 0.000 1.091 193 L HN 0.103 nan 8.230 nan 0.000 0.534 194 E N 0.344 120.576 120.200 0.053 0.000 2.301 194 E HA 0.131 4.482 4.350 0.003 0.000 0.275 194 E C 0.758 177.410 176.600 0.086 0.000 1.030 194 E CA -0.567 55.856 56.400 0.037 0.000 0.852 194 E CB 1.015 30.730 29.700 0.026 0.000 1.060 194 E HN 0.427 nan 8.360 nan 0.000 0.401 195 I N 3.524 124.135 120.570 0.069 0.000 2.267 195 I HA -0.367 3.804 4.170 0.003 0.000 0.239 195 I C 1.701 177.917 176.117 0.164 0.000 0.984 195 I CA 2.942 64.319 61.300 0.128 0.000 1.272 195 I CB -0.933 37.119 38.000 0.086 0.000 0.976 195 I HN 0.849 nan 8.210 nan 0.000 0.407 196 G N -1.311 107.551 108.800 0.104 0.000 2.484 196 G HA2 -0.292 3.670 3.960 0.003 0.000 0.215 196 G HA3 -0.292 3.670 3.960 0.003 0.000 0.215 196 G C 1.447 176.403 174.900 0.092 0.000 1.219 196 G CA 0.871 46.022 45.100 0.086 0.000 0.791 196 G HN 0.606 nan 8.290 nan 0.000 0.550 197 Q N -0.616 119.237 119.800 0.089 0.000 2.248 197 Q HA -0.173 4.169 4.340 0.003 0.000 0.208 197 Q C 2.145 178.215 176.000 0.117 0.000 0.984 197 Q CA 1.630 57.484 55.803 0.084 0.000 0.875 197 Q CB -0.235 28.545 28.738 0.069 0.000 0.910 197 Q HN 0.813 nan 8.270 nan 0.000 0.433 198 H N 0.663 119.768 119.070 0.058 0.000 2.268 198 H HA 0.043 4.600 4.556 0.003 0.000 0.304 198 H C 1.784 177.164 175.328 0.087 0.000 1.064 198 H CA 1.517 57.610 56.048 0.076 0.000 1.316 198 H CB 0.140 29.948 29.762 0.077 0.000 1.386 198 H HN -0.021 nan 8.280 nan 0.000 0.496 199 R N -0.258 120.200 120.500 -0.071 0.000 2.193 199 R HA -0.085 4.257 4.340 0.003 0.000 0.229 199 R C 2.188 178.453 176.300 -0.057 0.000 1.110 199 R CA 1.525 57.552 56.100 -0.122 0.000 0.988 199 R CB -0.255 30.072 30.300 0.045 0.000 0.871 199 R HN 0.639 nan 8.270 nan 0.000 0.458 200 T N -1.128 113.424 114.554 -0.003 0.000 2.896 200 T HA -0.049 4.303 4.350 0.003 0.000 0.263 200 T C 1.817 176.539 174.700 0.036 0.000 1.050 200 T CA 0.743 62.856 62.100 0.022 0.000 1.140 200 T CB 0.005 68.895 68.868 0.038 0.000 0.877 200 T HN -0.033 nan 8.240 nan 0.000 0.457 201 K N 0.733 121.156 120.400 0.038 0.000 2.288 201 K HA 0.187 4.509 4.320 0.003 0.000 0.201 201 K C 1.951 178.653 176.600 0.170 0.000 1.048 201 K CA 0.496 56.859 56.287 0.127 0.000 0.956 201 K CB -0.520 32.052 32.500 0.121 0.000 0.746 201 K HN 0.317 nan 8.250 nan 0.000 0.461 202 I N 0.765 121.318 120.570 -0.030 0.000 2.277 202 I HA -0.137 4.035 4.170 0.003 0.000 0.243 202 I C 2.113 178.187 176.117 -0.072 0.000 1.094 202 I CA 1.067 62.312 61.300 -0.092 0.000 1.393 202 I CB -0.874 37.004 38.000 -0.204 0.000 1.078 202 I HN 0.294 nan 8.210 nan 0.000 0.417 203 E N 1.116 121.293 120.200 -0.038 0.000 2.160 203 E HA -0.266 4.086 4.350 0.003 0.000 0.195 203 E C 1.987 178.594 176.600 0.012 0.000 0.991 203 E CA 1.085 57.474 56.400 -0.018 0.000 0.810 203 E CB -0.011 29.688 29.700 -0.001 0.000 0.742 203 E HN 0.505 nan 8.360 nan 0.000 0.466 204 E N -0.085 120.155 120.200 0.066 0.000 2.110 204 E HA -0.195 4.157 4.350 0.003 0.000 0.193 204 E C 2.223 178.872 176.600 0.082 0.000 0.988 204 E CA 0.847 57.337 56.400 0.151 0.000 0.804 204 E CB -0.060 29.818 29.700 0.297 0.000 0.745 204 E HN 0.148 nan 8.360 nan 0.000 0.458 205 L N 1.028 122.148 121.223 -0.171 0.000 2.109 205 L HA -0.073 4.269 4.340 0.003 0.000 0.207 205 L C 2.448 179.163 176.870 -0.257 0.000 1.086 205 L CA 1.457 55.934 54.840 -0.605 0.000 0.760 205 L CB -0.361 41.157 42.059 -0.902 0.000 0.910 205 L HN -0.001 nan 8.230 nan 0.000 0.437 206 R N -0.781 119.630 120.500 -0.148 0.000 2.088 206 R HA -0.210 4.131 4.340 0.003 0.000 0.232 206 R C 2.298 178.587 176.300 -0.018 0.000 1.136 206 R CA 2.231 58.279 56.100 -0.088 0.000 0.926 206 R CB -0.422 29.844 30.300 -0.057 0.000 0.837 206 R HN 0.504 nan 8.270 nan 0.000 0.429 207 Q N -0.751 119.064 119.800 0.025 0.000 2.028 207 Q HA -0.329 4.013 4.340 0.003 0.000 0.213 207 Q C 2.133 178.227 176.000 0.157 0.000 1.017 207 Q CA 2.358 58.208 55.803 0.078 0.000 0.875 207 Q CB -0.575 28.215 28.738 0.086 0.000 0.962 207 Q HN 0.604 nan 8.270 nan 0.000 0.413 208 H N -0.373 118.731 119.070 0.058 0.000 2.289 208 H HA -0.214 4.344 4.556 0.003 0.000 0.294 208 H C 2.039 177.514 175.328 0.244 0.000 1.095 208 H CA 1.443 57.575 56.048 0.141 0.000 1.256 208 H CB 0.083 29.884 29.762 0.065 0.000 1.359 208 H HN 0.168 nan 8.280 nan 0.000 0.487 209 L N 0.538 121.724 121.223 -0.062 0.000 2.083 209 L HA -0.147 4.195 4.340 0.003 0.000 0.209 209 L C 2.605 179.564 176.870 0.150 0.000 1.083 209 L CA 0.979 55.734 54.840 -0.142 0.000 0.752 209 L CB -0.965 40.964 42.059 -0.216 0.000 0.899 209 L HN 0.356 nan 8.230 nan 0.000 0.433 210 L N 0.443 121.743 121.223 0.130 0.000 2.131 210 L HA -0.150 4.192 4.340 0.003 0.000 0.210 210 L C 2.176 179.154 176.870 0.179 0.000 1.092 210 L CA 1.296 56.212 54.840 0.127 0.000 0.759 210 L CB -0.608 41.491 42.059 0.066 0.000 0.903 210 L HN 0.415 nan 8.230 nan 0.000 0.435 211 R N -2.078 118.549 120.500 0.211 0.000 4.160 211 R HA 0.089 4.431 4.340 0.003 0.000 0.216 211 R C -1.174 175.014 176.300 -0.188 0.000 2.009 211 R CA 0.007 56.116 56.100 0.015 0.000 1.664 211 R CB -0.846 29.415 30.300 -0.065 0.000 1.216 211 R HN 0.261 nan 8.270 nan 0.000 0.648 234 L N 1.586 122.693 121.223 -0.193 0.000 2.439 234 L HA 0.409 4.751 4.340 0.003 0.000 0.259 234 L C 0.684 177.264 176.870 -0.483 0.000 1.129 234 L CA -0.180 54.540 54.840 -0.201 0.000 0.803 234 L CB 0.322 42.448 42.059 0.112 0.000 1.161 234 L HN 0.284 nan 8.230 nan 0.000 0.462 235 H N 0.067 119.155 119.070 0.030 0.000 2.597 235 H HA 0.211 4.769 4.556 0.003 0.000 0.225 235 H C -2.047 173.005 175.328 -0.459 0.000 1.422 235 H CA -1.617 54.349 56.048 -0.138 0.000 1.335 235 H CB 0.566 30.308 29.762 -0.032 0.000 1.783 235 H HN 0.351 nan 8.280 nan 0.000 0.513 236 P HA -0.257 nan 4.420 nan 0.000 0.219 236 P C 1.592 178.375 177.300 -0.861 0.000 1.161 236 P CA 2.046 64.263 63.100 -1.472 0.000 0.909 236 P CB 0.292 31.419 31.700 -0.955 0.000 0.793 237 D N 0.318 120.469 120.400 -0.416 0.000 2.354 237 D HA -0.198 4.444 4.640 0.003 0.000 0.216 237 D C 1.396 177.628 176.300 -0.113 0.000 0.970 237 D CA 1.289 55.160 54.000 -0.214 0.000 0.905 237 D CB -0.531 40.185 40.800 -0.141 0.000 0.903 237 D HN 0.389 nan 8.370 nan 0.000 0.508 238 K N -1.009 119.331 120.400 -0.099 0.000 2.323 238 K HA 0.002 4.324 4.320 0.003 0.000 0.197 238 K C 0.360 177.103 176.600 0.238 0.000 1.043 238 K CA -0.359 55.972 56.287 0.074 0.000 0.997 238 K CB -0.300 32.284 32.500 0.139 0.000 0.807 238 K HN -0.110 nan 8.250 nan 0.000 0.497 239 W N 4.788 126.119 121.300 0.052 0.000 2.771 239 W HA 0.075 4.737 4.660 0.004 0.000 0.407 239 W C -0.112 176.433 176.519 0.044 0.000 1.221 239 W CA -0.507 56.871 57.345 0.056 0.000 1.539 239 W CB -1.419 28.069 29.460 0.047 0.000 1.647 239 W HN 0.074 nan 8.180 nan 0.000 0.469 240 T N -1.248 113.456 114.554 0.249 0.000 2.910 240 T HA 0.469 4.821 4.350 0.003 0.000 0.293 240 T C -0.039 174.743 174.700 0.136 0.000 1.015 240 T CA -0.908 61.286 62.100 0.156 0.000 1.094 240 T CB 1.825 70.761 68.868 0.114 0.000 0.968 240 T HN -0.003 nan 8.240 nan 0.000 0.521 241 V N 3.760 123.742 119.914 0.114 0.000 2.427 241 V HA 0.223 4.345 4.120 0.003 0.000 0.268 241 V C 0.290 176.436 176.094 0.087 0.000 1.046 241 V CA -0.522 61.839 62.300 0.102 0.000 0.970 241 V CB 0.508 32.395 31.823 0.106 0.000 1.001 241 V HN 0.804 nan 8.190 nan 0.000 0.476 242 Q N 6.722 126.567 119.800 0.074 0.000 2.257 242 Q HA 0.473 4.814 4.340 0.003 0.000 0.255 242 Q C -2.141 173.907 176.000 0.079 0.000 0.920 242 Q CA -1.710 54.131 55.803 0.064 0.000 0.927 242 Q CB 2.343 31.107 28.738 0.043 0.000 1.229 242 Q HN 0.526 nan 8.270 nan 0.000 0.433 243 P HA 0.366 nan 4.420 nan 0.000 0.282 243 P C -0.535 176.775 177.300 0.017 0.000 1.287 243 P CA -0.554 62.587 63.100 0.070 0.000 0.792 243 P CB 1.209 32.937 31.700 0.046 0.000 1.163 244 I N 0.950 121.516 120.570 -0.006 0.000 2.339 244 I HA 0.189 4.360 4.170 0.003 0.000 0.290 244 I C 0.296 176.331 176.117 -0.137 0.000 0.994 244 I CA -0.838 60.364 61.300 -0.164 0.000 1.191 244 I CB 1.111 38.944 38.000 -0.277 0.000 1.343 244 I HN 0.121 nan 8.210 nan 0.000 0.458 245 V N 5.933 125.753 119.914 -0.157 0.000 2.398 245 V HA 0.591 4.713 4.120 0.003 0.000 0.286 245 V C -0.160 175.871 176.094 -0.104 0.000 1.026 245 V CA -0.827 61.417 62.300 -0.094 0.000 0.868 245 V CB 1.511 33.296 31.823 -0.063 0.000 0.982 245 V HN 0.456 nan 8.190 nan 0.000 0.443 246 L N 6.483 127.684 121.223 -0.037 0.000 2.334 246 L HA 0.529 4.870 4.340 0.003 0.000 0.277 246 L C -1.633 175.272 176.870 0.059 0.000 1.075 246 L CA -1.702 53.149 54.840 0.018 0.000 0.804 246 L CB 1.322 43.429 42.059 0.079 0.000 1.174 246 L HN 0.519 nan 8.230 nan 0.000 0.438 247 P HA 0.087 nan 4.420 nan 0.000 0.270 247 P C -1.022 176.357 177.300 0.133 0.000 1.227 247 P CA -0.115 63.004 63.100 0.031 0.000 0.788 247 P CB 0.826 32.499 31.700 -0.045 0.000 0.926 248 E N 0.340 120.538 120.200 -0.003 0.000 2.367 248 E HA 0.596 4.947 4.350 0.003 0.000 0.273 248 E C -0.871 175.607 176.600 -0.204 0.000 0.903 248 E CA -0.796 55.658 56.400 0.091 0.000 0.764 248 E CB 2.285 32.044 29.700 0.098 0.000 1.252 248 E HN 0.290 nan 8.360 nan 0.000 0.446 249 K N 0.360 120.626 120.400 -0.223 0.000 2.556 249 K HA 0.203 4.525 4.320 0.003 0.000 0.274 249 K C -0.620 175.900 176.600 -0.133 0.000 0.966 249 K CA -0.519 55.522 56.287 -0.410 0.000 0.865 249 K CB 1.490 33.383 32.500 -1.011 0.000 1.444 249 K HN 0.275 nan 8.250 nan 0.000 0.433 250 D N -0.103 120.226 120.400 -0.119 0.000 2.084 250 D HA -0.084 4.558 4.640 0.003 0.000 0.196 250 D C 0.346 176.673 176.300 0.044 0.000 0.985 250 D CA 1.355 55.348 54.000 -0.012 0.000 0.826 250 D CB 0.107 40.889 40.800 -0.030 0.000 0.978 250 D HN 0.452 nan 8.370 nan 0.000 0.456 251 S N -1.436 114.242 115.700 -0.037 0.000 2.568 251 S HA 0.601 5.073 4.470 0.003 0.000 0.293 251 S C -1.427 173.139 174.600 -0.056 0.000 1.089 251 S CA -1.011 57.229 58.200 0.067 0.000 0.945 251 S CB 1.513 64.736 63.200 0.038 0.000 1.077 251 S HN 0.108 nan 8.310 nan 0.000 0.485 252 W N 1.232 122.531 121.300 -0.003 0.000 2.666 252 W HA 0.626 5.288 4.660 0.003 0.000 0.334 252 W C 0.283 176.801 176.519 -0.002 0.000 1.051 252 W CA -0.423 56.920 57.345 -0.002 0.000 1.224 252 W CB 1.870 31.330 29.460 -0.001 0.000 1.405 252 W HN 0.902 nan 8.180 nan 0.000 0.513 253 T N -2.164 112.502 114.554 0.186 0.000 2.952 253 T HA 0.355 4.707 4.350 0.003 0.000 0.286 253 T C 0.792 175.568 174.700 0.126 0.000 1.024 253 T CA -0.788 61.382 62.100 0.116 0.000 1.029 253 T CB 1.316 70.216 68.868 0.052 0.000 1.094 253 T HN 0.210 nan 8.240 nan 0.000 0.515 254 V N 1.610 121.574 119.914 0.084 0.000 2.278 254 V HA -0.278 3.843 4.120 0.003 0.000 0.251 254 V C 2.801 178.939 176.094 0.073 0.000 1.062 254 V CA 2.499 64.841 62.300 0.069 0.000 1.038 254 V CB -1.151 30.698 31.823 0.045 0.000 0.646 254 V HN 1.033 nan 8.190 nan 0.000 0.447 255 N N -0.334 118.404 118.700 0.062 0.000 2.039 255 N HA -0.226 4.516 4.740 0.003 0.000 0.193 255 N C 1.640 177.200 175.510 0.083 0.000 1.044 255 N CA 1.755 54.838 53.050 0.055 0.000 0.847 255 N CB -0.134 38.373 38.487 0.033 0.000 1.030 255 N HN 0.468 nan 8.380 nan 0.000 0.422 256 D N 1.177 121.638 120.400 0.102 0.000 2.160 256 D HA -0.202 4.440 4.640 0.003 0.000 0.189 256 D C 2.090 178.546 176.300 0.260 0.000 1.003 256 D CA 1.182 55.276 54.000 0.157 0.000 0.846 256 D CB -0.523 40.374 40.800 0.163 0.000 0.949 256 D HN 0.410 nan 8.370 nan 0.000 0.446 257 I N 0.715 121.449 120.570 0.274 0.000 2.163 257 I HA -0.309 3.863 4.170 0.003 0.000 0.243 257 I C 2.637 178.825 176.117 0.117 0.000 1.085 257 I CA 1.186 62.598 61.300 0.186 0.000 1.347 257 I CB -0.374 37.685 38.000 0.098 0.000 1.044 257 I HN 0.059 nan 8.210 nan 0.000 0.408 258 Q N 0.694 120.550 119.800 0.093 0.000 2.077 258 Q HA -0.257 4.084 4.340 0.003 0.000 0.206 258 Q C 2.288 178.332 176.000 0.074 0.000 0.989 258 Q CA 1.722 57.565 55.803 0.067 0.000 0.853 258 Q CB -0.090 28.680 28.738 0.053 0.000 0.907 258 Q HN 0.466 nan 8.270 nan 0.000 0.418 259 K N 0.146 120.597 120.400 0.086 0.000 2.057 259 K HA -0.162 4.160 4.320 0.003 0.000 0.207 259 K C 2.114 178.780 176.600 0.109 0.000 1.049 259 K CA 0.822 57.157 56.287 0.080 0.000 0.931 259 K CB -0.255 32.285 32.500 0.066 0.000 0.714 259 K HN 0.100 nan 8.250 nan 0.000 0.440 260 L N 1.353 122.665 121.223 0.147 0.000 1.989 260 L HA -0.195 4.147 4.340 0.003 0.000 0.211 260 L C 2.176 179.124 176.870 0.130 0.000 1.071 260 L CA 1.523 56.463 54.840 0.167 0.000 0.749 260 L CB -0.603 41.579 42.059 0.205 0.000 0.890 260 L HN -0.101 nan 8.230 nan 0.000 0.431 261 V N 0.114 120.082 119.914 0.090 0.000 2.324 261 V HA -0.297 3.825 4.120 0.003 0.000 0.250 261 V C 2.584 178.724 176.094 0.078 0.000 1.060 261 V CA 1.941 64.279 62.300 0.063 0.000 1.042 261 V CB -1.529 30.317 31.823 0.038 0.000 0.650 261 V HN 0.686 nan 8.190 nan 0.000 0.450 262 G N -0.484 108.366 108.800 0.084 0.000 2.446 262 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 262 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 262 G C 1.658 176.636 174.900 0.131 0.000 1.168 262 G CA 1.103 46.255 45.100 0.088 0.000 0.771 262 G HN 0.493 nan 8.290 nan 0.000 0.551 263 K N -0.097 120.406 120.400 0.172 0.000 2.001 263 K HA 0.106 4.428 4.320 0.003 0.000 0.208 263 K C 2.546 179.312 176.600 0.276 0.000 1.048 263 K CA 0.808 57.276 56.287 0.300 0.000 0.932 263 K CB -0.355 32.383 32.500 0.398 0.000 0.715 263 K HN 0.238 nan 8.250 nan 0.000 0.437 264 L N 1.160 122.520 121.223 0.228 0.000 2.012 264 L HA -0.255 4.086 4.340 0.003 0.000 0.210 264 L C 2.338 179.199 176.870 -0.016 0.000 1.073 264 L CA 1.334 56.240 54.840 0.110 0.000 0.748 264 L CB -0.629 41.492 42.059 0.103 0.000 0.891 264 L HN 0.272 nan 8.230 nan 0.000 0.431 265 N N -0.518 118.195 118.700 0.021 0.000 2.061 265 N HA -0.282 4.460 4.740 0.003 0.000 0.193 265 N C 1.614 177.082 175.510 -0.070 0.000 1.030 265 N CA 1.744 54.781 53.050 -0.022 0.000 0.856 265 N CB -0.338 38.158 38.487 0.016 0.000 1.023 265 N HN 0.354 nan 8.380 nan 0.000 0.424 266 W N 1.272 122.450 121.300 -0.205 0.000 2.329 266 W HA -0.123 4.539 4.660 0.004 0.000 0.324 266 W C 2.350 178.583 176.519 -0.477 0.000 1.222 266 W CA 2.664 59.843 57.345 -0.275 0.000 1.270 266 W CB -1.007 28.328 29.460 -0.208 0.000 1.167 266 W HN 0.156 nan 8.180 nan 0.000 0.467 267 A N 0.254 122.803 122.820 -0.451 0.000 2.104 267 A HA -0.329 3.993 4.320 0.003 0.000 0.223 267 A C 2.002 179.220 177.584 -0.609 0.000 1.164 267 A CA 2.802 54.278 52.037 -0.935 0.000 0.659 267 A CB -1.601 16.613 19.000 -1.309 0.000 0.808 267 A HN 0.512 nan 8.150 nan 0.000 0.465 268 S N -0.864 114.573 115.700 -0.439 0.000 2.474 268 S HA -0.180 4.291 4.470 0.003 0.000 0.235 268 S C 1.622 175.939 174.600 -0.473 0.000 0.997 268 S CA 1.132 59.135 58.200 -0.328 0.000 0.949 268 S CB -0.448 62.613 63.200 -0.232 0.000 0.766 268 S HN 0.719 nan 8.310 nan 0.000 0.517 269 Q N 0.109 119.456 119.800 -0.755 0.000 2.437 269 Q HA 0.175 4.517 4.340 0.003 0.000 0.210 269 Q C 1.548 176.968 176.000 -0.967 0.000 0.972 269 Q CA 1.069 56.266 55.803 -1.009 0.000 0.903 269 Q CB -0.221 27.519 28.738 -1.664 0.000 0.967 269 Q HN 0.687 nan 8.270 nan 0.000 0.486 270 I N -2.015 118.097 120.570 -0.763 0.000 3.132 270 I HA -0.027 4.145 4.170 0.003 0.000 0.255 270 I C -0.220 175.537 176.117 -0.601 0.000 1.118 270 I CA 0.114 61.017 61.300 -0.662 0.000 1.463 270 I CB 0.601 38.186 38.000 -0.692 0.000 1.356 270 I HN -0.023 nan 8.210 nan 0.000 0.463 271 Y N 1.468 121.611 120.300 -0.261 0.000 2.593 271 Y HA 0.316 4.867 4.550 0.003 0.000 0.331 271 Y C -1.969 173.816 175.900 -0.191 0.000 0.986 271 Y CA -2.381 55.608 58.100 -0.185 0.000 1.262 271 Y CB 0.217 38.600 38.460 -0.127 0.000 1.098 271 Y HN -0.048 nan 8.280 nan 0.000 0.506 272 P HA -0.120 nan 4.420 nan 0.000 0.222 272 P C 1.628 178.897 177.300 -0.050 0.000 1.147 272 P CA 1.411 64.457 63.100 -0.090 0.000 0.790 272 P CB 0.415 32.057 31.700 -0.096 0.000 0.780 273 G N -0.326 108.465 108.800 -0.014 0.000 2.443 273 G HA2 -0.118 3.843 3.960 0.003 0.000 0.219 273 G HA3 -0.118 3.843 3.960 0.003 0.000 0.219 273 G C 0.661 175.543 174.900 -0.029 0.000 1.131 273 G CA -0.110 44.978 45.100 -0.020 0.000 0.775 273 G HN 0.237 nan 8.290 nan 0.000 0.547 274 I N 0.838 121.393 120.570 -0.024 0.000 2.826 274 I HA 0.034 4.206 4.170 0.003 0.000 0.295 274 I C 0.083 176.174 176.117 -0.042 0.000 1.213 274 I CA 0.859 62.140 61.300 -0.032 0.000 1.436 274 I CB 0.470 38.453 38.000 -0.028 0.000 1.348 274 I HN 0.017 nan 8.210 nan 0.000 0.570 275 K N 5.050 125.428 120.400 -0.037 0.000 2.427 275 K HA 0.424 4.746 4.320 0.003 0.000 0.252 275 K C -0.212 176.367 176.600 -0.036 0.000 0.931 275 K CA -0.582 55.682 56.287 -0.039 0.000 0.793 275 K CB 2.574 35.050 32.500 -0.039 0.000 1.211 275 K HN 0.471 nan 8.250 nan 0.000 0.426 276 V N 0.754 120.647 119.914 -0.035 0.000 2.988 276 V HA 0.139 4.261 4.120 0.003 0.000 0.356 276 V C 1.279 177.353 176.094 -0.034 0.000 1.380 276 V CA -0.279 62.002 62.300 -0.032 0.000 1.184 276 V CB -0.267 31.544 31.823 -0.019 0.000 1.204 276 V HN 0.765 nan 8.190 nan 0.000 0.530 277 R N -0.384 120.095 120.500 -0.036 0.000 2.057 277 R HA -0.024 4.318 4.340 0.003 0.000 0.229 277 R C 1.706 177.984 176.300 -0.037 0.000 1.136 277 R CA 1.189 57.269 56.100 -0.033 0.000 0.952 277 R CB -0.684 29.597 30.300 -0.032 0.000 0.848 277 R HN 0.468 nan 8.270 nan 0.000 0.430 278 Q N 1.414 121.188 119.800 -0.044 0.000 2.061 278 Q HA -0.028 4.314 4.340 0.003 0.000 0.204 278 Q C 2.484 178.449 176.000 -0.058 0.000 0.984 278 Q CA 1.409 57.182 55.803 -0.050 0.000 0.846 278 Q CB -0.601 28.103 28.738 -0.058 0.000 0.902 278 Q HN 0.393 nan 8.270 nan 0.000 0.421 279 L N -0.434 120.747 121.223 -0.070 0.000 1.971 279 L HA -0.264 4.077 4.340 0.003 0.000 0.215 279 L C 2.614 179.454 176.870 -0.050 0.000 1.072 279 L CA 1.295 56.087 54.840 -0.080 0.000 0.758 279 L CB -0.726 41.282 42.059 -0.085 0.000 0.889 279 L HN 0.264 nan 8.230 nan 0.000 0.433 280 C N -0.114 119.165 119.300 -0.035 0.000 2.400 280 C HA -0.163 4.299 4.460 0.003 0.000 0.291 280 C C 2.762 177.741 174.990 -0.020 0.000 1.372 280 C CA 0.828 59.834 59.018 -0.021 0.000 1.800 280 C CB -0.955 26.774 27.740 -0.017 0.000 1.869 280 C HN 0.382 nan 8.230 nan 0.000 0.533 281 K N 0.206 120.590 120.400 -0.026 0.000 2.076 281 K HA -0.000 4.321 4.320 0.003 0.000 0.204 281 K C 1.663 178.251 176.600 -0.020 0.000 1.051 281 K CA 1.005 57.278 56.287 -0.023 0.000 0.949 281 K CB -0.243 32.242 32.500 -0.026 0.000 0.726 281 K HN 0.465 nan 8.250 nan 0.000 0.443 282 L N 0.860 122.066 121.223 -0.028 0.000 2.349 282 L HA -0.157 4.185 4.340 0.003 0.000 0.220 282 L C 1.438 178.302 176.870 -0.009 0.000 1.130 282 L CA 0.376 55.202 54.840 -0.024 0.000 0.791 282 L CB -0.217 41.818 42.059 -0.041 0.000 0.918 282 L HN 0.079 nan 8.230 nan 0.000 0.444 283 L N -0.205 121.013 121.223 -0.007 0.000 2.685 283 L HA 0.139 4.481 4.340 0.003 0.000 0.233 283 L C 1.022 177.894 176.870 0.003 0.000 1.173 283 L CA 0.537 55.378 54.840 0.003 0.000 0.961 283 L CB -0.595 41.468 42.059 0.006 0.000 1.217 283 L HN 0.106 nan 8.230 nan 0.000 0.478 284 R N 0.542 121.042 120.500 -0.001 0.000 2.216 284 R HA 0.524 4.866 4.340 0.003 0.000 0.332 284 R C -0.364 175.937 176.300 0.002 0.000 1.056 284 R CA 0.509 56.609 56.100 -0.001 0.000 0.901 284 R CB 0.162 30.459 30.300 -0.004 0.000 1.039 284 R HN 0.249 nan 8.270 nan 0.000 0.456 285 G N 1.939 110.741 108.800 0.004 0.000 2.453 285 G HA2 -0.168 3.794 3.960 0.003 0.000 0.665 285 G HA3 -0.168 3.794 3.960 0.003 0.000 0.665 285 G C -0.375 174.529 174.900 0.007 0.000 1.411 285 G CA -0.409 44.694 45.100 0.005 0.000 0.889 285 G HN 0.525 nan 8.290 nan 0.000 0.651 286 T N -0.751 113.807 114.554 0.007 0.000 4.098 286 T HA 0.498 4.850 4.350 0.003 0.000 0.291 286 T C 0.598 175.303 174.700 0.009 0.000 1.440 286 T CA -0.027 62.078 62.100 0.008 0.000 1.164 286 T CB -0.218 68.654 68.868 0.007 0.000 1.313 286 T HN 0.790 nan 8.240 nan 0.000 0.951 287 K N 0.613 121.020 120.400 0.012 0.000 2.106 287 K HA 0.739 5.060 4.320 0.003 0.000 0.246 287 K C 0.014 176.623 176.600 0.015 0.000 0.987 287 K CA -1.033 55.262 56.287 0.013 0.000 0.904 287 K CB 1.192 33.701 32.500 0.015 0.000 1.071 287 K HN 0.227 nan 8.250 nan 0.000 0.453 288 A N 2.068 124.896 122.820 0.014 0.000 2.546 288 A HA 0.029 4.350 4.320 0.003 0.000 0.243 288 A C 1.099 178.694 177.584 0.018 0.000 1.063 288 A CA -0.470 51.575 52.037 0.014 0.000 0.757 288 A CB -0.180 18.827 19.000 0.012 0.000 0.991 288 A HN 0.708 nan 8.150 nan 0.000 0.503 289 L N 2.918 124.151 121.223 0.017 0.000 2.089 289 L HA -0.212 4.130 4.340 0.003 0.000 0.213 289 L C 2.893 179.777 176.870 0.023 0.000 1.079 289 L CA 2.881 57.733 54.840 0.021 0.000 0.758 289 L CB -0.863 41.206 42.059 0.017 0.000 0.891 289 L HN 0.939 nan 8.230 nan 0.000 0.433 290 T N -3.883 110.680 114.554 0.016 0.000 3.085 290 T HA -0.077 4.275 4.350 0.003 0.000 0.263 290 T C 0.908 175.619 174.700 0.019 0.000 1.127 290 T CA -0.104 62.004 62.100 0.014 0.000 1.103 290 T CB -0.382 68.490 68.868 0.007 0.000 0.921 290 T HN 0.372 nan 8.240 nan 0.000 0.510 291 E N 1.048 121.262 120.200 0.023 0.000 2.418 291 E HA 0.228 4.580 4.350 0.003 0.000 0.261 291 E C -0.859 175.765 176.600 0.040 0.000 1.070 291 E CA -0.381 56.035 56.400 0.027 0.000 0.931 291 E CB 0.670 30.384 29.700 0.024 0.000 0.954 291 E HN 0.097 nan 8.360 nan 0.000 0.439 292 V N 5.251 125.190 119.914 0.042 0.000 2.439 292 V HA 0.247 4.368 4.120 0.003 0.000 0.282 292 V C 0.097 176.230 176.094 0.064 0.000 1.039 292 V CA -0.572 61.765 62.300 0.062 0.000 0.913 292 V CB 1.193 33.048 31.823 0.053 0.000 0.983 292 V HN 0.508 nan 8.190 nan 0.000 0.460 293 I N 6.346 126.969 120.570 0.088 0.000 2.474 293 I HA 0.483 4.655 4.170 0.003 0.000 0.294 293 I C -2.268 173.888 176.117 0.064 0.000 1.005 293 I CA -2.328 59.009 61.300 0.062 0.000 1.113 293 I CB 2.058 40.088 38.000 0.050 0.000 1.289 293 I HN 0.461 nan 8.210 nan 0.000 0.436 294 P HA 0.361 nan 4.420 nan 0.000 0.290 294 P C -0.921 176.371 177.300 -0.013 0.000 1.276 294 P CA -0.520 62.595 63.100 0.026 0.000 0.808 294 P CB 1.464 33.175 31.700 0.019 0.000 0.966 295 L N 3.152 124.351 121.223 -0.040 0.000 2.281 295 L HA 0.197 4.538 4.340 0.003 0.000 0.285 295 L C 1.488 178.315 176.870 -0.072 0.000 1.074 295 L CA -0.402 54.376 54.840 -0.103 0.000 0.817 295 L CB 0.704 42.644 42.059 -0.199 0.000 1.168 295 L HN 0.501 nan 8.230 nan 0.000 0.434 296 T N -1.127 113.385 114.554 -0.069 0.000 2.903 296 T HA 0.031 4.383 4.350 0.003 0.000 0.314 296 T C 1.085 175.751 174.700 -0.057 0.000 1.078 296 T CA -0.652 61.418 62.100 -0.051 0.000 1.114 296 T CB 1.248 70.088 68.868 -0.047 0.000 0.987 296 T HN 0.533 nan 8.240 nan 0.000 0.548 297 E N 1.334 121.509 120.200 -0.042 0.000 2.153 297 E HA -0.149 4.203 4.350 0.003 0.000 0.194 297 E C 1.968 178.540 176.600 -0.047 0.000 0.988 297 E CA 1.306 57.682 56.400 -0.040 0.000 0.811 297 E CB -0.093 29.591 29.700 -0.027 0.000 0.746 297 E HN 0.781 nan 8.360 nan 0.000 0.466 298 E N 1.035 121.208 120.200 -0.045 0.000 2.058 298 E HA -0.164 4.188 4.350 0.003 0.000 0.194 298 E C 1.973 178.537 176.600 -0.061 0.000 0.997 298 E CA 1.439 57.811 56.400 -0.046 0.000 0.801 298 E CB -0.333 29.343 29.700 -0.040 0.000 0.746 298 E HN 0.273 nan 8.360 nan 0.000 0.450 299 A N 0.914 123.688 122.820 -0.077 0.000 1.902 299 A HA -0.240 4.082 4.320 0.003 0.000 0.217 299 A C 1.985 179.493 177.584 -0.126 0.000 1.181 299 A CA 1.678 53.651 52.037 -0.107 0.000 0.623 299 A CB -0.515 18.406 19.000 -0.132 0.000 0.818 299 A HN 0.213 nan 8.150 nan 0.000 0.443 300 E N -0.809 119.321 120.200 -0.117 0.000 2.204 300 E HA -0.175 4.177 4.350 0.003 0.000 0.195 300 E C 1.897 178.450 176.600 -0.078 0.000 0.990 300 E CA 1.133 57.467 56.400 -0.111 0.000 0.821 300 E CB -0.216 29.434 29.700 -0.082 0.000 0.750 300 E HN 0.587 nan 8.360 nan 0.000 0.477 301 L N 1.245 122.430 121.223 -0.063 0.000 2.023 301 L HA -0.136 4.206 4.340 0.003 0.000 0.205 301 L C 2.269 179.108 176.870 -0.052 0.000 1.073 301 L CA 1.945 56.757 54.840 -0.047 0.000 0.745 301 L CB -0.447 41.589 42.059 -0.039 0.000 0.900 301 L HN 0.001 nan 8.230 nan 0.000 0.435 302 E N -0.401 119.763 120.200 -0.059 0.000 2.136 302 E HA -0.303 4.049 4.350 0.003 0.000 0.202 302 E C 2.260 178.824 176.600 -0.061 0.000 1.019 302 E CA 2.096 58.461 56.400 -0.059 0.000 0.819 302 E CB -0.327 29.333 29.700 -0.066 0.000 0.739 302 E HN 0.630 nan 8.360 nan 0.000 0.458 303 L N -0.180 120.994 121.223 -0.081 0.000 2.044 303 L HA -0.119 4.222 4.340 0.003 0.000 0.205 303 L C 2.513 179.356 176.870 -0.045 0.000 1.075 303 L CA 1.180 55.973 54.840 -0.078 0.000 0.747 303 L CB -0.337 41.641 42.059 -0.135 0.000 0.903 303 L HN 0.255 nan 8.230 nan 0.000 0.435 304 A N -0.563 122.232 122.820 -0.043 0.000 1.908 304 A HA -0.259 4.062 4.320 0.003 0.000 0.218 304 A C 2.087 179.653 177.584 -0.029 0.000 1.181 304 A CA 1.799 53.820 52.037 -0.027 0.000 0.627 304 A CB -0.565 18.420 19.000 -0.024 0.000 0.818 304 A HN 0.499 nan 8.150 nan 0.000 0.445 305 E N -0.234 119.945 120.200 -0.035 0.000 2.118 305 E HA -0.197 4.155 4.350 0.003 0.000 0.195 305 E C 1.678 178.251 176.600 -0.045 0.000 0.992 305 E CA 1.207 57.585 56.400 -0.036 0.000 0.804 305 E CB -0.191 29.488 29.700 -0.035 0.000 0.741 305 E HN 0.568 nan 8.360 nan 0.000 0.458 306 N N 0.605 119.281 118.700 -0.041 0.000 2.216 306 N HA -0.091 4.651 4.740 0.003 0.000 0.183 306 N C 1.700 177.181 175.510 -0.048 0.000 1.017 306 N CA 0.770 53.795 53.050 -0.041 0.000 0.861 306 N CB -0.192 38.289 38.487 -0.011 0.000 0.986 306 N HN 0.138 nan 8.380 nan 0.000 0.428 307 R N 0.833 121.315 120.500 -0.030 0.000 2.120 307 R HA -0.024 4.318 4.340 0.003 0.000 0.234 307 R C 1.721 177.990 176.300 -0.053 0.000 1.123 307 R CA 0.743 56.827 56.100 -0.027 0.000 0.975 307 R CB 0.021 30.317 30.300 -0.007 0.000 0.866 307 R HN 0.216 nan 8.270 nan 0.000 0.446 308 E N 0.935 121.102 120.200 -0.055 0.000 2.031 308 E HA -0.149 4.203 4.350 0.003 0.000 0.193 308 E C 2.071 178.608 176.600 -0.106 0.000 0.994 308 E CA 1.082 57.446 56.400 -0.059 0.000 0.800 308 E CB -0.169 29.506 29.700 -0.042 0.000 0.752 308 E HN 0.317 nan 8.360 nan 0.000 0.447 309 I N 1.079 121.559 120.570 -0.150 0.000 2.091 309 I HA -0.314 3.858 4.170 0.003 0.000 0.239 309 I C 2.384 178.212 176.117 -0.481 0.000 1.061 309 I CA 1.147 62.282 61.300 -0.275 0.000 1.317 309 I CB -0.434 37.396 38.000 -0.282 0.000 1.031 309 I HN 0.062 nan 8.210 nan 0.000 0.401 310 L N 0.483 121.435 121.223 -0.453 0.000 2.551 310 L HA -0.184 4.157 4.340 0.003 0.000 0.230 310 L C 2.122 178.886 176.870 -0.178 0.000 1.163 310 L CA 0.882 55.479 54.840 -0.406 0.000 0.826 310 L CB -0.665 41.329 42.059 -0.107 0.000 0.943 310 L HN 0.231 nan 8.230 nan 0.000 0.452 311 K N 0.182 120.501 120.400 -0.135 0.000 2.574 311 K HA 0.000 4.322 4.320 0.003 0.000 0.193 311 K C -0.073 176.524 176.600 -0.004 0.000 1.035 311 K CA 0.631 56.890 56.287 -0.047 0.000 0.982 311 K CB 0.198 32.678 32.500 -0.034 0.000 0.795 311 K HN 0.407 nan 8.250 nan 0.000 0.491 312 E N -0.644 119.554 120.200 -0.004 0.000 2.390 312 E HA 0.223 4.574 4.350 0.003 0.000 0.280 312 E C -2.792 173.922 176.600 0.189 0.000 0.992 312 E CA -2.159 54.291 56.400 0.084 0.000 0.790 312 E CB 2.043 31.795 29.700 0.087 0.000 1.248 312 E HN -0.177 nan 8.360 nan 0.000 0.447 313 P HA -0.036 nan 4.420 nan 0.000 0.267 313 P C -0.563 176.864 177.300 0.211 0.000 1.200 313 P CA -0.245 62.997 63.100 0.237 0.000 0.772 313 P CB 0.467 32.262 31.700 0.157 0.000 0.855 314 V N 4.155 124.129 119.914 0.100 0.000 2.763 314 V HA -0.033 4.089 4.120 0.003 0.000 0.306 314 V C 0.617 176.709 176.094 -0.002 0.000 1.059 314 V CA 0.279 62.537 62.300 -0.070 0.000 1.138 314 V CB -0.362 31.241 31.823 -0.366 0.000 0.940 314 V HN 0.524 nan 8.190 nan 0.000 0.489 315 H N 3.903 122.974 119.070 0.002 0.000 2.654 315 H HA 0.339 4.897 4.556 0.003 0.000 0.376 315 H C 1.371 176.640 175.328 -0.099 0.000 1.503 315 H CA 0.023 56.049 56.048 -0.037 0.000 1.464 315 H CB 0.240 30.007 29.762 0.008 0.000 1.565 315 H HN 1.063 nan 8.280 nan 0.000 0.614 316 G N -0.078 108.726 108.800 0.007 0.000 2.296 316 G HA2 -0.271 3.691 3.960 0.003 0.000 0.282 316 G HA3 -0.271 3.691 3.960 0.003 0.000 0.282 316 G C -0.270 174.515 174.900 -0.192 0.000 1.014 316 G CA 0.560 45.626 45.100 -0.057 0.000 0.812 316 G HN 0.356 nan 8.290 nan 0.000 0.508 317 V N 0.328 120.001 119.914 -0.402 0.000 2.370 317 V HA 0.696 4.818 4.120 0.003 0.000 0.283 317 V C -0.309 175.533 176.094 -0.420 0.000 1.023 317 V CA -0.717 61.439 62.300 -0.239 0.000 0.857 317 V CB 0.946 32.709 31.823 -0.100 0.000 0.985 317 V HN 0.272 nan 8.190 nan 0.000 0.443 318 Y N 2.903 123.261 120.300 0.098 0.000 2.524 318 Y HA 0.442 4.994 4.550 0.003 0.000 0.347 318 Y C -0.383 175.600 175.900 0.138 0.000 1.005 318 Y CA -1.193 56.986 58.100 0.131 0.000 1.025 318 Y CB 1.693 40.207 38.460 0.090 0.000 1.275 318 Y HN 0.658 nan 8.280 nan 0.000 0.460 319 Y N 2.677 123.119 120.300 0.237 0.000 2.377 319 Y HA 0.272 4.824 4.550 0.003 0.000 0.330 319 Y C -0.318 175.613 175.900 0.053 0.000 1.108 319 Y CA -0.173 57.977 58.100 0.083 0.000 1.308 319 Y CB 0.629 39.171 38.460 0.137 0.000 1.216 319 Y HN 0.583 nan 8.280 nan 0.000 0.518 320 D N 8.240 128.214 120.400 -0.710 0.000 2.392 320 D HA 0.272 4.914 4.640 0.003 0.000 0.228 320 D C -2.214 173.426 176.300 -1.099 0.000 1.074 320 D CA -2.610 51.003 54.000 -0.644 0.000 0.838 320 D CB 2.047 42.652 40.800 -0.326 0.000 1.067 320 D HN 0.382 nan 8.370 nan 0.000 0.511 321 P HA -0.041 nan 4.420 nan 0.000 0.226 321 P C 0.488 177.642 177.300 -0.243 0.000 1.153 321 P CA 0.681 63.490 63.100 -0.484 0.000 0.777 321 P CB 0.202 31.857 31.700 -0.075 0.000 0.794 322 S N -2.085 113.473 115.700 -0.236 0.000 2.481 322 S HA 0.415 4.887 4.470 0.003 0.000 0.243 322 S C 0.146 174.659 174.600 -0.144 0.000 1.152 322 S CA -0.410 57.707 58.200 -0.138 0.000 1.168 322 S CB -0.558 62.580 63.200 -0.102 0.000 0.835 322 S HN -0.116 nan 8.310 nan 0.000 0.474 323 K N 0.908 121.194 120.400 -0.191 0.000 2.542 323 K HA 0.339 4.661 4.320 0.003 0.000 0.259 323 K C -1.554 174.953 176.600 -0.155 0.000 0.932 323 K CA -0.485 55.703 56.287 -0.165 0.000 0.820 323 K CB 1.447 33.831 32.500 -0.193 0.000 1.345 323 K HN 0.121 nan 8.250 nan 0.000 0.432 324 D N 1.759 122.088 120.400 -0.119 0.000 2.423 324 D HA 0.009 4.651 4.640 0.003 0.000 0.238 324 D C -0.499 175.694 176.300 -0.179 0.000 1.142 324 D CA 0.137 54.065 54.000 -0.119 0.000 0.884 324 D CB 0.755 41.491 40.800 -0.106 0.000 1.199 324 D HN 0.111 nan 8.370 nan 0.000 0.438 325 L N 3.009 124.116 121.223 -0.193 0.000 2.307 325 L HA 0.435 4.777 4.340 0.003 0.000 0.282 325 L C -0.331 176.321 176.870 -0.363 0.000 1.051 325 L CA -0.325 54.336 54.840 -0.299 0.000 0.804 325 L CB 1.017 42.902 42.059 -0.290 0.000 1.197 325 L HN 0.264 nan 8.230 nan 0.000 0.431 326 I N 3.539 123.790 120.570 -0.532 0.000 2.608 326 I HA 0.698 4.870 4.170 0.003 0.000 0.295 326 I C -0.496 175.169 176.117 -0.753 0.000 1.049 326 I CA -0.777 60.124 61.300 -0.664 0.000 1.063 326 I CB 2.059 39.526 38.000 -0.889 0.000 1.248 326 I HN 0.674 nan 8.210 nan 0.000 0.424 327 A N 4.896 127.287 122.820 -0.714 0.000 2.335 327 A HA 0.625 4.947 4.320 0.003 0.000 0.304 327 A C -0.872 176.413 177.584 -0.498 0.000 1.118 327 A CA -0.468 51.141 52.037 -0.713 0.000 0.757 327 A CB 1.310 19.537 19.000 -1.288 0.000 1.188 327 A HN 0.769 nan 8.150 nan 0.000 0.460 328 E N 2.196 122.284 120.200 -0.187 0.000 2.207 328 E HA 0.733 5.085 4.350 0.003 0.000 0.270 328 E C -1.301 175.341 176.600 0.070 0.000 0.927 328 E CA -0.521 55.872 56.400 -0.012 0.000 0.799 328 E CB 1.295 31.073 29.700 0.130 0.000 1.172 328 E HN 0.641 nan 8.360 nan 0.000 0.404 329 I N 2.623 123.268 120.570 0.124 0.000 2.647 329 I HA 0.279 4.450 4.170 0.003 0.000 0.295 329 I C -1.002 175.264 176.117 0.248 0.000 1.078 329 I CA -0.917 60.516 61.300 0.222 0.000 1.048 329 I CB 2.152 40.293 38.000 0.235 0.000 1.239 329 I HN 0.438 nan 8.210 nan 0.000 0.421 330 Q N 3.934 123.907 119.800 0.288 0.000 2.375 330 Q HA 0.391 4.733 4.340 0.003 0.000 0.271 330 Q C -0.825 175.291 176.000 0.192 0.000 1.074 330 Q CA -0.836 55.097 55.803 0.216 0.000 0.808 330 Q CB 2.546 31.376 28.738 0.153 0.000 1.327 330 Q HN 0.351 nan 8.270 nan 0.000 0.441 331 K N 2.088 122.488 120.400 -0.001 0.000 2.267 331 K HA 0.126 4.448 4.320 0.003 0.000 0.282 331 K C 0.046 176.420 176.600 -0.377 0.000 1.078 331 K CA -0.110 55.873 56.287 -0.507 0.000 0.903 331 K CB 0.676 32.840 32.500 -0.560 0.000 1.111 331 K HN 0.548 nan 8.250 nan 0.000 0.475 332 Q N 2.466 122.020 119.800 -0.410 0.000 2.398 332 Q HA 0.103 4.445 4.340 0.003 0.000 0.204 332 Q C 0.576 176.435 176.000 -0.235 0.000 0.932 332 Q CA 0.797 56.464 55.803 -0.227 0.000 0.916 332 Q CB 0.605 29.267 28.738 -0.127 0.000 1.024 332 Q HN 1.010 nan 8.270 nan 0.000 0.504 333 G N 0.767 109.357 108.800 -0.349 0.000 2.663 333 G HA2 -0.187 3.775 3.960 0.003 0.000 0.686 333 G HA3 -0.187 3.775 3.960 0.003 0.000 0.686 333 G C -0.443 174.359 174.900 -0.164 0.000 1.288 333 G CA -0.352 44.612 45.100 -0.227 0.000 0.836 333 G HN 0.065 nan 8.290 nan 0.000 0.584 334 Q N -1.623 118.122 119.800 -0.091 0.000 2.461 334 Q HA -0.230 4.112 4.340 0.003 0.000 0.264 334 Q C 1.940 177.931 176.000 -0.016 0.000 1.085 334 Q CA 3.182 58.961 55.803 -0.039 0.000 1.006 334 Q CB -1.786 26.928 28.738 -0.040 0.000 1.437 334 Q HN 2.960 nan 8.270 nan 0.000 0.514 335 G N -1.336 107.451 108.800 -0.021 0.000 2.176 335 G HA2 -0.313 3.649 3.960 0.003 0.000 0.253 335 G HA3 -0.313 3.649 3.960 0.003 0.000 0.253 335 G C -0.004 174.961 174.900 0.108 0.000 0.979 335 G CA 0.569 45.733 45.100 0.106 0.000 0.641 335 G HN 0.328 nan 8.290 nan 0.000 0.530 336 Q N -0.969 118.769 119.800 -0.104 0.000 2.222 336 Q HA 0.729 5.071 4.340 0.003 0.000 0.252 336 Q C -0.525 175.316 176.000 -0.265 0.000 0.926 336 Q CA -0.089 55.697 55.803 -0.029 0.000 0.899 336 Q CB 0.887 29.610 28.738 -0.025 0.000 1.250 336 Q HN 0.436 nan 8.270 nan 0.000 0.441 337 W N -0.002 121.412 121.300 0.191 0.000 3.138 337 W HA 0.580 5.241 4.660 0.003 0.000 0.331 337 W C -0.686 175.973 176.519 0.233 0.000 1.166 337 W CA -0.728 56.746 57.345 0.215 0.000 1.212 337 W CB 1.414 31.037 29.460 0.271 0.000 1.399 337 W HN 0.559 nan 8.180 nan 0.000 0.514 338 T N -0.408 114.382 114.554 0.394 0.000 2.908 338 T HA 0.851 5.203 4.350 0.003 0.000 0.290 338 T C -1.190 173.695 174.700 0.309 0.000 1.034 338 T CA -0.746 61.523 62.100 0.282 0.000 1.010 338 T CB 2.046 71.005 68.868 0.151 0.000 1.068 338 T HN 0.522 nan 8.240 nan 0.000 0.481 339 Y N -0.851 119.463 120.300 0.023 0.000 2.655 339 Y HA 0.816 5.367 4.550 0.003 0.000 0.336 339 Y C -1.724 174.095 175.900 -0.136 0.000 1.154 339 Y CA -1.479 56.596 58.100 -0.041 0.000 1.055 339 Y CB 1.380 39.834 38.460 -0.011 0.000 1.295 339 Y HN 0.640 nan 8.280 nan 0.000 0.465 340 Q N 1.803 121.592 119.800 -0.017 0.000 2.289 340 Q HA 0.637 4.978 4.340 0.003 0.000 0.270 340 Q C -1.616 174.443 176.000 0.099 0.000 1.038 340 Q CA -0.516 55.251 55.803 -0.059 0.000 0.812 340 Q CB 3.155 31.829 28.738 -0.106 0.000 1.300 340 Q HN 0.749 nan 8.270 nan 0.000 0.427 341 I N 3.736 124.361 120.570 0.091 0.000 2.362 341 I HA 0.560 4.732 4.170 0.003 0.000 0.289 341 I C -0.921 175.190 176.117 -0.010 0.000 0.994 341 I CA -0.930 60.338 61.300 -0.052 0.000 1.158 341 I CB 0.489 38.485 38.000 -0.006 0.000 1.315 341 I HN 0.691 nan 8.210 nan 0.000 0.451 342 Y N 3.445 123.642 120.300 -0.171 0.000 2.829 342 Y HA 0.544 5.096 4.550 0.003 0.000 0.322 342 Y C -0.105 175.684 175.900 -0.186 0.000 1.357 342 Y CA -0.821 57.186 58.100 -0.156 0.000 1.081 342 Y CB 1.185 39.571 38.460 -0.125 0.000 1.339 342 Y HN 0.393 nan 8.280 nan 0.000 0.469 343 Q N -0.869 118.978 119.800 0.078 0.000 2.279 343 Q HA 0.262 4.604 4.340 0.003 0.000 0.261 343 Q C -0.822 175.242 176.000 0.107 0.000 0.796 343 Q CA 0.012 55.790 55.803 -0.042 0.000 0.971 343 Q CB 1.414 30.087 28.738 -0.108 0.000 1.179 343 Q HN 0.570 nan 8.270 nan 0.000 0.505 344 E N 1.354 121.658 120.200 0.174 0.000 2.238 344 E HA 0.363 4.714 4.350 0.003 0.000 0.267 344 E C -2.677 173.908 176.600 -0.026 0.000 0.887 344 E CA -2.309 54.137 56.400 0.078 0.000 0.769 344 E CB 1.827 31.540 29.700 0.022 0.000 1.187 344 E HN -0.107 nan 8.360 nan 0.000 0.416 345 P HA -0.008 nan 4.420 nan 0.000 0.261 345 P C -0.389 176.634 177.300 -0.461 0.000 1.183 345 P CA 0.554 63.283 63.100 -0.617 0.000 0.761 345 P CB -0.112 31.294 31.700 -0.490 0.000 0.785 346 F N 0.559 120.250 119.950 -0.432 0.000 2.748 346 F HA -0.257 4.272 4.527 0.003 0.000 0.370 346 F C 0.645 176.303 175.800 -0.237 0.000 0.620 346 F CA 0.757 58.561 58.000 -0.326 0.000 1.233 346 F CB -1.587 37.198 39.000 -0.359 0.000 1.708 346 F HN 0.329 nan 8.300 nan 0.000 0.298 347 K N 1.686 122.051 120.400 -0.057 0.000 2.459 347 K HA 0.245 4.567 4.320 0.003 0.000 0.218 347 K C -0.201 176.418 176.600 0.033 0.000 1.067 347 K CA -0.456 55.821 56.287 -0.017 0.000 1.045 347 K CB 0.285 32.782 32.500 -0.005 0.000 1.623 347 K HN 0.055 nan 8.250 nan 0.000 0.509 348 N N 1.894 120.623 118.700 0.048 0.000 2.518 348 N HA 0.077 4.819 4.740 0.003 0.000 0.266 348 N C 0.889 176.470 175.510 0.118 0.000 1.196 348 N CA 0.042 53.159 53.050 0.113 0.000 0.947 348 N CB 1.167 39.722 38.487 0.113 0.000 1.098 348 N HN 0.298 nan 8.380 nan 0.000 0.450 349 L N 0.417 121.728 121.223 0.147 0.000 2.408 349 L HA 0.203 4.545 4.340 0.003 0.000 0.215 349 L C 0.839 177.876 176.870 0.278 0.000 1.081 349 L CA 0.623 55.599 54.840 0.227 0.000 0.840 349 L CB 0.147 42.346 42.059 0.234 0.000 1.002 349 L HN 0.503 nan 8.230 nan 0.000 0.468 350 K N -0.205 120.328 120.400 0.222 0.000 2.578 350 K HA 0.364 4.686 4.320 0.003 0.000 0.269 350 K C -1.344 175.274 176.600 0.030 0.000 0.941 350 K CA -0.441 55.950 56.287 0.173 0.000 0.847 350 K CB 1.998 34.659 32.500 0.269 0.000 1.397 350 K HN -0.062 nan 8.250 nan 0.000 0.422 351 T N -0.634 113.862 114.554 -0.096 0.000 2.896 351 T HA 0.907 5.259 4.350 0.003 0.000 0.297 351 T C -0.131 174.243 174.700 -0.543 0.000 1.108 351 T CA -0.482 61.409 62.100 -0.349 0.000 1.004 351 T CB 1.971 70.748 68.868 -0.151 0.000 1.159 351 T HN 0.778 nan 8.240 nan 0.000 0.499 352 G N 0.530 108.730 108.800 -0.999 0.000 2.495 352 G HA2 0.603 4.565 3.960 0.003 0.000 0.294 352 G HA3 0.603 4.565 3.960 0.003 0.000 0.294 352 G C -2.050 172.660 174.900 -0.317 0.000 1.397 352 G CA -0.986 43.719 45.100 -0.657 0.000 0.790 352 G HN 0.817 nan 8.290 nan 0.000 0.486 353 K N -1.135 119.326 120.400 0.102 0.000 2.350 353 K HA 0.677 4.999 4.320 0.003 0.000 0.241 353 K C -2.016 174.837 176.600 0.422 0.000 0.994 353 K CA -0.937 55.503 56.287 0.255 0.000 0.839 353 K CB 2.589 35.175 32.500 0.143 0.000 1.244 353 K HN 0.554 nan 8.250 nan 0.000 0.443 354 Y N 0.415 120.893 120.300 0.297 0.000 2.396 354 Y HA 0.547 5.099 4.550 0.003 0.000 0.332 354 Y C -1.707 174.364 175.900 0.285 0.000 1.034 354 Y CA -0.636 57.614 58.100 0.250 0.000 1.057 354 Y CB 1.654 40.238 38.460 0.206 0.000 1.220 354 Y HN 0.627 nan 8.280 nan 0.000 0.440 355 A N 6.834 129.441 122.820 -0.355 0.000 2.317 355 A HA 0.620 4.942 4.320 0.003 0.000 0.327 355 A C -0.544 176.752 177.584 -0.481 0.000 1.178 355 A CA -0.981 50.928 52.037 -0.213 0.000 0.817 355 A CB 0.538 19.466 19.000 -0.121 0.000 1.189 355 A HN 0.940 nan 8.150 nan 0.000 0.489 356 R N 2.501 122.952 120.500 -0.081 0.000 2.678 356 R HA 0.173 4.515 4.340 0.003 0.000 0.264 356 R C -0.461 175.789 176.300 -0.082 0.000 0.995 356 R CA 0.394 56.502 56.100 0.013 0.000 1.098 356 R CB 0.077 30.480 30.300 0.172 0.000 0.949 356 R HN 0.643 nan 8.270 nan 0.000 0.422 357 M N 2.373 121.968 119.600 -0.008 0.000 2.274 357 M HA 0.188 4.669 4.480 0.003 0.000 0.344 357 M C 0.579 176.896 176.300 0.028 0.000 1.161 357 M CA -0.542 54.759 55.300 0.001 0.000 1.126 357 M CB 1.275 33.910 32.600 0.059 0.000 1.522 357 M HN 0.635 nan 8.290 nan 0.000 0.461 358 R N 1.284 121.793 120.500 0.016 0.000 2.481 358 R HA -0.036 4.306 4.340 0.003 0.000 0.291 358 R C 0.799 177.124 176.300 0.042 0.000 0.934 358 R CA 1.699 57.812 56.100 0.022 0.000 1.116 358 R CB -0.178 30.130 30.300 0.014 0.000 0.895 358 R HN 0.961 nan 8.270 nan 0.000 0.410 359 G N 2.369 111.203 108.800 0.057 0.000 2.349 359 G HA2 -0.335 3.626 3.960 0.003 0.000 0.213 359 G HA3 -0.335 3.626 3.960 0.003 0.000 0.213 359 G C 0.680 175.631 174.900 0.085 0.000 1.044 359 G CA 0.198 45.340 45.100 0.070 0.000 0.633 359 G HN 0.835 nan 8.290 nan 0.000 0.506 360 A N 0.686 123.556 122.820 0.083 0.000 2.239 360 A HA 0.280 4.601 4.320 0.003 0.000 0.209 360 A C 1.447 179.095 177.584 0.108 0.000 1.171 360 A CA 1.748 53.824 52.037 0.065 0.000 0.768 360 A CB -0.960 18.079 19.000 0.065 0.000 0.790 360 A HN 0.979 nan 8.150 nan 0.000 0.478 361 H N 0.979 120.063 119.070 0.023 0.000 2.312 361 H HA -0.274 4.284 4.556 0.003 0.000 0.285 361 H C 1.416 176.754 175.328 0.017 0.000 1.120 361 H CA 1.980 58.041 56.048 0.022 0.000 1.179 361 H CB 0.098 29.867 29.762 0.012 0.000 1.349 361 H HN 0.544 nan 8.280 nan 0.000 0.473 362 T N -1.826 112.616 114.554 -0.187 0.000 3.248 362 T HA 0.176 4.528 4.350 0.003 0.000 0.271 362 T C -0.019 174.602 174.700 -0.132 0.000 1.005 362 T CA -0.582 61.364 62.100 -0.257 0.000 0.902 362 T CB 0.024 68.683 68.868 -0.349 0.000 1.102 362 T HN 0.175 nan 8.240 nan 0.000 0.548 363 N N 0.940 119.593 118.700 -0.078 0.000 2.549 363 N HA 0.247 4.989 4.740 0.003 0.000 0.281 363 N C -0.483 175.001 175.510 -0.044 0.000 1.084 363 N CA -0.293 52.685 53.050 -0.120 0.000 0.862 363 N CB 2.060 40.414 38.487 -0.221 0.000 1.333 363 N HN -0.074 nan 8.380 nan 0.000 0.523 364 D N 2.034 122.455 120.400 0.034 0.000 2.097 364 D HA -0.092 4.550 4.640 0.003 0.000 0.197 364 D C 1.878 178.225 176.300 0.079 0.000 0.984 364 D CA 1.114 55.245 54.000 0.218 0.000 0.826 364 D CB 0.291 41.263 40.800 0.285 0.000 0.973 364 D HN 0.328 nan 8.370 nan 0.000 0.460 365 V N 1.097 120.992 119.914 -0.031 0.000 2.324 365 V HA -0.281 3.841 4.120 0.003 0.000 0.250 365 V C 2.435 178.347 176.094 -0.303 0.000 1.060 365 V CA 1.725 63.976 62.300 -0.083 0.000 1.042 365 V CB -0.438 31.342 31.823 -0.071 0.000 0.650 365 V HN 0.198 nan 8.190 nan 0.000 0.450 366 K N -0.331 119.701 120.400 -0.612 0.000 2.002 366 K HA -0.254 4.068 4.320 0.003 0.000 0.209 366 K C 2.347 178.787 176.600 -0.266 0.000 1.048 366 K CA 1.960 57.819 56.287 -0.712 0.000 0.930 366 K CB -0.180 31.892 32.500 -0.713 0.000 0.714 366 K HN 0.528 nan 8.250 nan 0.000 0.438 367 Q N 0.686 120.386 119.800 -0.165 0.000 2.077 367 Q HA -0.200 4.141 4.340 0.003 0.000 0.206 367 Q C 2.260 177.967 176.000 -0.487 0.000 0.989 367 Q CA 1.828 57.556 55.803 -0.124 0.000 0.853 367 Q CB -0.182 28.609 28.738 0.088 0.000 0.907 367 Q HN 0.343 nan 8.270 nan 0.000 0.418 368 L N 0.357 121.245 121.223 -0.560 0.000 1.955 368 L HA -0.252 4.090 4.340 0.003 0.000 0.213 368 L C 2.801 179.577 176.870 -0.157 0.000 1.072 368 L CA 2.024 56.544 54.840 -0.533 0.000 0.755 368 L CB -0.870 41.081 42.059 -0.180 0.000 0.888 368 L HN 0.507 nan 8.230 nan 0.000 0.432 369 T N -3.153 111.468 114.554 0.112 0.000 2.699 369 T HA -0.264 4.088 4.350 0.003 0.000 0.268 369 T C 1.543 176.286 174.700 0.072 0.000 1.036 369 T CA 1.703 63.989 62.100 0.310 0.000 1.147 369 T CB -0.519 68.549 68.868 0.333 0.000 0.862 369 T HN 0.436 nan 8.240 nan 0.000 0.446 370 E N 1.603 121.754 120.200 -0.081 0.000 2.038 370 E HA -0.059 4.293 4.350 0.003 0.000 0.195 370 E C 2.781 179.162 176.600 -0.365 0.000 1.000 370 E CA 1.120 57.433 56.400 -0.145 0.000 0.803 370 E CB -0.493 29.184 29.700 -0.039 0.000 0.750 370 E HN 0.704 nan 8.360 nan 0.000 0.448 371 A N 1.201 123.589 122.820 -0.720 0.000 1.883 371 A HA -0.189 4.133 4.320 0.003 0.000 0.217 371 A C 2.566 179.891 177.584 -0.433 0.000 1.186 371 A CA 1.534 52.972 52.037 -0.998 0.000 0.624 371 A CB -0.921 17.400 19.000 -1.132 0.000 0.822 371 A HN 0.135 nan 8.150 nan 0.000 0.444 372 V N 0.051 119.823 119.914 -0.237 0.000 2.332 372 V HA -0.357 3.765 4.120 0.003 0.000 0.248 372 V C 2.700 178.773 176.094 -0.035 0.000 1.055 372 V CA 2.406 64.608 62.300 -0.163 0.000 1.038 372 V CB -0.896 30.819 31.823 -0.181 0.000 0.651 372 V HN 0.662 nan 8.190 nan 0.000 0.450 373 Q N -0.428 119.351 119.800 -0.036 0.000 2.050 373 Q HA -0.263 4.079 4.340 0.003 0.000 0.202 373 Q C 2.338 178.399 176.000 0.102 0.000 0.980 373 Q CA 1.882 57.694 55.803 0.015 0.000 0.840 373 Q CB -0.235 28.328 28.738 -0.291 0.000 0.898 373 Q HN 0.591 nan 8.270 nan 0.000 0.424 374 K N 1.057 121.430 120.400 -0.046 0.000 1.971 374 K HA -0.202 4.119 4.320 0.003 0.000 0.221 374 K C 2.051 178.594 176.600 -0.095 0.000 1.050 374 K CA 1.662 57.914 56.287 -0.058 0.000 0.967 374 K CB -0.287 32.139 32.500 -0.123 0.000 0.733 374 K HN 0.093 nan 8.250 nan 0.000 0.445 375 I N 0.882 121.337 120.570 -0.191 0.000 2.121 375 I HA -0.397 3.774 4.170 0.003 0.000 0.243 375 I C 2.244 178.340 176.117 -0.036 0.000 1.047 375 I CA 2.019 63.190 61.300 -0.216 0.000 1.308 375 I CB -0.770 37.099 38.000 -0.219 0.000 1.015 375 I HN 0.384 nan 8.210 nan 0.000 0.410 376 T N -0.177 114.442 114.554 0.109 0.000 2.803 376 T HA -0.175 4.176 4.350 0.003 0.000 0.269 376 T C 1.897 176.465 174.700 -0.220 0.000 1.052 376 T CA 1.980 64.072 62.100 -0.014 0.000 1.136 376 T CB -0.549 68.304 68.868 -0.025 0.000 0.864 376 T HN 0.648 nan 8.240 nan 0.000 0.467 377 T N 0.842 115.366 114.554 -0.050 0.000 2.812 377 T HA 0.002 4.353 4.350 0.003 0.000 0.264 377 T C 1.766 176.453 174.700 -0.022 0.000 1.042 377 T CA 0.829 62.933 62.100 0.008 0.000 1.140 377 T CB -0.281 68.740 68.868 0.253 0.000 0.870 377 T HN 0.444 nan 8.240 nan 0.000 0.445 378 E N 1.316 121.486 120.200 -0.051 0.000 2.077 378 E HA -0.132 4.220 4.350 0.003 0.000 0.193 378 E C 2.492 179.091 176.600 -0.002 0.000 0.989 378 E CA 1.270 57.638 56.400 -0.055 0.000 0.800 378 E CB -0.350 29.032 29.700 -0.530 0.000 0.746 378 E HN 0.546 nan 8.360 nan 0.000 0.452 379 S N 0.844 116.536 115.700 -0.014 0.000 2.359 379 S HA -0.198 4.274 4.470 0.003 0.000 0.223 379 S C 2.045 176.618 174.600 -0.045 0.000 1.039 379 S CA 1.114 59.381 58.200 0.111 0.000 1.042 379 S CB -0.268 62.959 63.200 0.045 0.000 0.915 379 S HN 0.182 nan 8.310 nan 0.000 0.439 380 I N 0.896 121.321 120.570 -0.241 0.000 2.099 380 I HA -0.168 4.004 4.170 0.003 0.000 0.239 380 I C 2.341 178.305 176.117 -0.254 0.000 1.066 380 I CA 1.330 62.412 61.300 -0.364 0.000 1.324 380 I CB -0.525 37.108 38.000 -0.612 0.000 1.037 380 I HN 0.191 nan 8.210 nan 0.000 0.401 381 V N 1.083 120.858 119.914 -0.232 0.000 2.439 381 V HA -0.312 3.810 4.120 0.003 0.000 0.253 381 V C 2.108 178.120 176.094 -0.135 0.000 1.074 381 V CA 2.011 64.228 62.300 -0.137 0.000 1.076 381 V CB -0.426 31.415 31.823 0.030 0.000 0.664 381 V HN 0.357 nan 8.190 nan 0.000 0.461 382 I N -2.394 117.975 120.570 -0.335 0.000 2.512 382 I HA -0.064 4.107 4.170 0.003 0.000 0.247 382 I C 1.968 177.429 176.117 -1.094 0.000 1.094 382 I CA 1.131 62.007 61.300 -0.707 0.000 1.427 382 I CB -0.153 37.091 38.000 -1.261 0.000 1.149 382 I HN 0.346 nan 8.210 nan 0.000 0.438 383 W N 0.746 121.611 121.300 -0.726 0.000 2.998 383 W HA 0.383 5.045 4.660 0.003 0.000 0.336 383 W C 0.920 176.906 176.519 -0.887 0.000 1.112 383 W CA 0.379 57.167 57.345 -0.930 0.000 1.682 383 W CB -0.091 28.834 29.460 -0.891 0.000 1.065 383 W HN 0.233 nan 8.180 nan 0.000 0.570 384 G N 3.580 112.024 108.800 -0.593 0.000 2.370 384 G HA2 -0.277 3.685 3.960 0.003 0.000 0.295 384 G HA3 -0.277 3.685 3.960 0.003 0.000 0.295 384 G C -0.078 174.896 174.900 0.122 0.000 1.045 384 G CA 0.944 45.997 45.100 -0.078 0.000 1.199 384 G HN 0.364 nan 8.290 nan 0.000 0.513 385 K N -1.794 118.581 120.400 -0.043 0.000 2.740 385 K HA 0.538 4.860 4.320 0.003 0.000 0.279 385 K C -0.333 176.175 176.600 -0.153 0.000 1.038 385 K CA -0.487 55.818 56.287 0.030 0.000 0.887 385 K CB 0.161 32.737 32.500 0.127 0.000 1.411 385 K HN 0.727 nan 8.250 nan 0.000 0.381 386 T N 0.306 114.770 114.554 -0.150 0.000 2.889 386 T HA 0.522 4.873 4.350 0.003 0.000 0.291 386 T C -1.912 172.768 174.700 -0.033 0.000 0.995 386 T CA -1.227 60.785 62.100 -0.148 0.000 1.092 386 T CB 0.923 69.722 68.868 -0.116 0.000 0.954 386 T HN 0.493 nan 8.240 nan 0.000 0.506 387 P HA 0.342 nan 4.420 nan 0.000 0.282 387 P C -0.840 176.467 177.300 0.013 0.000 1.287 387 P CA -0.788 62.251 63.100 -0.101 0.000 0.792 387 P CB 0.746 32.270 31.700 -0.294 0.000 1.163 388 K N 0.942 121.279 120.400 -0.105 0.000 2.213 388 K HA 0.366 4.688 4.320 0.003 0.000 0.270 388 K C -1.026 175.535 176.600 -0.066 0.000 1.002 388 K CA -0.660 55.609 56.287 -0.031 0.000 0.868 388 K CB -0.094 32.342 32.500 -0.106 0.000 1.093 388 K HN 0.274 nan 8.250 nan 0.000 0.454 389 F N 2.145 122.012 119.950 -0.138 0.000 2.399 389 F HA 0.389 4.917 4.527 0.003 0.000 0.328 389 F C 0.642 176.328 175.800 -0.190 0.000 1.084 389 F CA -0.382 57.527 58.000 -0.151 0.000 1.053 389 F CB 1.173 40.094 39.000 -0.132 0.000 1.209 389 F HN 0.237 nan 8.300 nan 0.000 0.502 390 K N 3.475 123.866 120.400 -0.014 0.000 2.507 390 K HA 0.499 4.821 4.320 0.003 0.000 0.253 390 K C -1.428 175.149 176.600 -0.039 0.000 0.969 390 K CA -0.297 55.952 56.287 -0.063 0.000 0.908 390 K CB 1.158 33.639 32.500 -0.032 0.000 1.127 390 K HN 0.443 nan 8.250 nan 0.000 0.437 391 L N 4.510 125.645 121.223 -0.146 0.000 2.309 391 L HA 0.447 4.789 4.340 0.003 0.000 0.282 391 L C -1.890 175.005 176.870 0.042 0.000 1.036 391 L CA -2.086 52.689 54.840 -0.109 0.000 0.806 391 L CB 1.284 43.097 42.059 -0.410 0.000 1.220 391 L HN 0.386 nan 8.230 nan 0.000 0.429 392 P HA 0.256 nan 4.420 nan 0.000 0.225 392 P C -0.619 176.804 177.300 0.205 0.000 1.813 392 P CA 0.325 63.529 63.100 0.174 0.000 1.013 392 P CB 0.565 32.393 31.700 0.214 0.000 1.961 393 I N -0.545 120.146 120.570 0.201 0.000 2.984 393 I HA 0.246 4.418 4.170 0.003 0.000 0.303 393 I C -1.159 175.051 176.117 0.154 0.000 1.381 393 I CA -1.153 60.268 61.300 0.203 0.000 0.988 393 I CB 3.247 41.397 38.000 0.251 0.000 1.307 393 I HN -0.063 nan 8.210 nan 0.000 0.460 394 Q N 5.380 125.212 119.800 0.052 0.000 2.288 394 Q HA 0.170 4.511 4.340 0.003 0.000 0.254 394 Q C 0.683 176.452 176.000 -0.385 0.000 0.932 394 Q CA -0.233 55.517 55.803 -0.089 0.000 0.902 394 Q CB 1.667 30.385 28.738 -0.033 0.000 1.203 394 Q HN 0.687 nan 8.270 nan 0.000 0.415 395 K N 3.152 123.069 120.400 -0.805 0.000 2.052 395 K HA -0.307 4.015 4.320 0.003 0.000 0.215 395 K C 1.062 177.322 176.600 -0.566 0.000 1.053 395 K CA 2.383 57.868 56.287 -1.337 0.000 0.934 395 K CB 0.149 32.141 32.500 -0.847 0.000 0.717 395 K HN 0.660 nan 8.250 nan 0.000 0.450 396 E N 0.033 120.047 120.200 -0.310 0.000 2.038 396 E HA -0.150 4.202 4.350 0.003 0.000 0.195 396 E C 2.048 178.534 176.600 -0.191 0.000 1.000 396 E CA 2.152 58.428 56.400 -0.208 0.000 0.803 396 E CB -0.588 29.024 29.700 -0.146 0.000 0.750 396 E HN 0.407 nan 8.360 nan 0.000 0.448 397 T N 0.605 115.106 114.554 -0.088 0.000 2.652 397 T HA -0.203 4.148 4.350 0.003 0.000 0.267 397 T C 1.381 176.155 174.700 0.123 0.000 1.039 397 T CA 1.333 63.478 62.100 0.074 0.000 1.153 397 T CB -0.540 68.449 68.868 0.202 0.000 0.863 397 T HN 0.389 nan 8.240 nan 0.000 0.428 398 W N 2.215 123.443 121.300 -0.120 0.000 2.332 398 W HA -0.171 4.490 4.660 0.002 0.000 0.321 398 W C 1.950 178.456 176.519 -0.021 0.000 1.219 398 W CA 1.610 58.905 57.345 -0.083 0.000 1.277 398 W CB -0.347 28.988 29.460 -0.209 0.000 1.161 398 W HN 0.403 nan 8.180 nan 0.000 0.476 399 E N -0.563 119.624 120.200 -0.023 0.000 2.209 399 E HA -0.198 4.153 4.350 0.003 0.000 0.196 399 E C 1.951 178.321 176.600 -0.383 0.000 0.993 399 E CA 1.902 58.236 56.400 -0.110 0.000 0.819 399 E CB -0.321 29.323 29.700 -0.094 0.000 0.745 399 E HN 0.206 nan 8.360 nan 0.000 0.477 400 T N -0.656 113.617 114.554 -0.469 0.000 2.985 400 T HA -0.065 4.286 4.350 0.003 0.000 0.266 400 T C 0.700 174.887 174.700 -0.855 0.000 1.076 400 T CA 0.683 62.304 62.100 -0.798 0.000 1.135 400 T CB 0.062 68.166 68.868 -1.273 0.000 0.890 400 T HN 0.337 nan 8.240 nan 0.000 0.480 401 W N -0.304 120.822 121.300 -0.291 0.000 2.324 401 W HA 0.286 4.947 4.660 0.002 0.000 0.316 401 W C 1.528 177.847 176.519 -0.333 0.000 0.927 401 W CA -1.135 56.056 57.345 -0.257 0.000 1.438 401 W CB -0.540 28.910 29.460 -0.016 0.000 1.085 401 W HN 0.372 nan 8.180 nan 0.000 0.532 402 W N 1.962 122.925 121.300 -0.560 0.000 2.342 402 W HA -0.211 4.450 4.660 0.002 0.000 0.297 402 W C 1.532 177.852 176.519 -0.331 0.000 1.213 402 W CA 2.281 59.156 57.345 -0.783 0.000 1.251 402 W CB -1.823 26.458 29.460 -1.964 0.000 1.136 402 W HN -0.189 nan 8.180 nan 0.000 0.526 403 T N 0.016 113.738 114.554 -1.385 0.000 2.720 403 T HA -0.273 4.079 4.350 0.003 0.000 0.268 403 T C 1.448 175.945 174.700 -0.339 0.000 1.037 403 T CA 1.783 63.230 62.100 -1.088 0.000 1.144 403 T CB -0.759 67.357 68.868 -1.254 0.000 0.864 403 T HN 0.058 nan 8.240 nan 0.000 0.444 404 E N 1.160 121.121 120.200 -0.398 0.000 2.331 404 E HA -0.112 4.240 4.350 0.003 0.000 0.199 404 E C 0.707 176.919 176.600 -0.647 0.000 1.008 404 E CA 1.095 57.179 56.400 -0.528 0.000 0.843 404 E CB -0.326 28.873 29.700 -0.836 0.000 0.761 404 E HN 0.863 nan 8.360 nan 0.000 0.507 405 Y N -2.309 118.026 120.300 0.059 0.000 2.675 405 Y HA 0.199 4.751 4.550 0.003 0.000 0.248 405 Y C 0.585 176.593 175.900 0.180 0.000 1.161 405 Y CA -0.915 57.236 58.100 0.085 0.000 1.203 405 Y CB 0.037 38.524 38.460 0.044 0.000 1.262 405 Y HN 0.003 nan 8.280 nan 0.000 0.544 406 W N 2.615 123.987 121.300 0.119 0.000 2.316 406 W HA 0.248 4.910 4.660 0.002 0.000 0.321 406 W C -0.038 176.553 176.519 0.121 0.000 1.203 406 W CA 0.231 57.694 57.345 0.196 0.000 1.214 406 W CB 1.374 31.030 29.460 0.328 0.000 1.169 406 W HN 0.239 nan 8.180 nan 0.000 0.561 407 Q N 2.791 122.324 119.800 -0.446 0.000 2.167 407 Q HA 0.190 4.532 4.340 0.003 0.000 0.251 407 Q C 0.396 176.120 176.000 -0.461 0.000 0.768 407 Q CA -0.185 55.434 55.803 -0.306 0.000 0.944 407 Q CB 1.207 29.808 28.738 -0.229 0.000 1.179 407 Q HN 0.407 nan 8.270 nan 0.000 0.478 408 A N 0.835 123.081 122.820 -0.958 0.000 2.351 408 A HA 0.241 4.563 4.320 0.003 0.000 0.257 408 A C 1.258 178.549 177.584 -0.488 0.000 1.087 408 A CA 0.335 51.782 52.037 -0.984 0.000 0.798 408 A CB 0.366 18.181 19.000 -1.975 0.000 1.033 408 A HN 0.326 nan 8.150 nan 0.000 0.488 409 T N -0.616 113.643 114.554 -0.491 0.000 2.951 409 T HA -0.030 4.322 4.350 0.003 0.000 0.268 409 T C 0.762 175.533 174.700 0.118 0.000 1.073 409 T CA 0.820 62.862 62.100 -0.096 0.000 1.134 409 T CB -0.405 68.457 68.868 -0.010 0.000 0.884 409 T HN 0.688 nan 8.240 nan 0.000 0.479 410 W N 0.895 122.481 121.300 0.477 0.000 2.225 410 W HA 0.712 5.373 4.660 0.003 0.000 0.377 410 W C -0.537 176.388 176.519 0.677 0.000 1.418 410 W CA -1.608 56.042 57.345 0.509 0.000 1.562 410 W CB 0.291 30.051 29.460 0.499 0.000 1.297 410 W HN -0.021 nan 8.180 nan 0.000 0.686 411 I N 2.475 123.560 120.570 0.858 0.000 2.563 411 I HA 0.139 4.311 4.170 0.003 0.000 0.285 411 I C -2.072 174.212 176.117 0.279 0.000 1.123 411 I CA -2.040 59.580 61.300 0.533 0.000 1.059 411 I CB 2.079 40.194 38.000 0.192 0.000 1.229 411 I HN -0.036 nan 8.210 nan 0.000 0.442 412 P HA 0.203 nan 4.420 nan 0.000 0.275 412 P C -0.799 176.312 177.300 -0.315 0.000 1.266 412 P CA -0.255 62.888 63.100 0.072 0.000 0.793 412 P CB 1.018 32.812 31.700 0.157 0.000 1.074 413 E N -0.230 119.831 120.200 -0.232 0.000 2.277 413 E HA 0.349 4.701 4.350 0.003 0.000 0.274 413 E C -0.604 175.829 176.600 -0.278 0.000 1.022 413 E CA 0.014 56.156 56.400 -0.430 0.000 0.853 413 E CB 0.808 30.381 29.700 -0.211 0.000 1.086 413 E HN 0.483 nan 8.360 nan 0.000 0.397 414 W N 0.331 121.484 121.300 -0.245 0.000 3.075 414 W HA 0.529 5.192 4.660 0.004 0.000 0.334 414 W C -0.900 175.278 176.519 -0.568 0.000 1.243 414 W CA -1.086 56.002 57.345 -0.428 0.000 1.170 414 W CB 0.298 29.326 29.460 -0.719 0.000 1.452 414 W HN 0.459 nan 8.180 nan 0.000 0.572 415 E N 0.628 120.603 120.200 -0.375 0.000 2.356 415 E HA 0.672 5.024 4.350 0.003 0.000 0.275 415 E C -1.938 174.237 176.600 -0.708 0.000 0.904 415 E CA -0.968 55.156 56.400 -0.461 0.000 0.757 415 E CB 2.196 31.798 29.700 -0.163 0.000 1.232 415 E HN 0.309 nan 8.360 nan 0.000 0.442 416 F N 1.589 121.529 119.950 -0.017 0.000 2.420 416 F HA 0.522 5.051 4.527 0.004 0.000 0.342 416 F C 0.372 176.170 175.800 -0.003 0.000 1.113 416 F CA -0.671 57.301 58.000 -0.047 0.000 1.059 416 F CB 1.838 40.805 39.000 -0.054 0.000 1.128 416 F HN 0.472 nan 8.300 nan 0.000 0.475 417 V N -0.110 119.886 119.914 0.136 0.000 3.156 417 V HA 0.665 4.786 4.120 0.003 0.000 0.310 417 V C -1.308 174.850 176.094 0.106 0.000 1.234 417 V CA -1.065 61.297 62.300 0.103 0.000 1.065 417 V CB 2.396 34.259 31.823 0.067 0.000 1.088 417 V HN 0.636 nan 8.190 nan 0.000 0.451 418 N N 0.891 119.644 118.700 0.088 0.000 2.446 418 N HA 0.417 5.159 4.740 0.003 0.000 0.265 418 N C -0.509 175.048 175.510 0.078 0.000 0.975 418 N CA -0.317 52.782 53.050 0.081 0.000 0.928 418 N CB 1.532 40.060 38.487 0.069 0.000 1.160 418 N HN 0.859 nan 8.380 nan 0.000 0.495 419 T N 3.203 117.805 114.554 0.080 0.000 2.817 419 T HA 0.155 4.507 4.350 0.003 0.000 0.295 419 T C -2.127 172.611 174.700 0.063 0.000 0.958 419 T CA -0.427 61.721 62.100 0.079 0.000 1.157 419 T CB 0.134 69.050 68.868 0.079 0.000 0.898 419 T HN 0.191 nan 8.240 nan 0.000 0.536 420 P HA 0.178 nan 4.420 nan 0.000 0.271 420 P C -1.832 175.475 177.300 0.011 0.000 1.226 420 P CA -1.357 61.778 63.100 0.059 0.000 0.765 420 P CB 0.424 32.187 31.700 0.104 0.000 0.835 421 P HA -0.183 nan 4.420 nan 0.000 0.217 421 P C 1.191 178.430 177.300 -0.102 0.000 1.148 421 P CA 1.333 64.412 63.100 -0.035 0.000 0.834 421 P CB -0.009 31.680 31.700 -0.020 0.000 0.783 422 L N -1.694 119.428 121.223 -0.168 0.000 2.095 422 L HA -0.095 4.246 4.340 0.003 0.000 0.204 422 L C 2.295 178.766 176.870 -0.666 0.000 1.080 422 L CA 0.903 55.499 54.840 -0.408 0.000 0.759 422 L CB -0.884 40.873 42.059 -0.503 0.000 0.914 422 L HN -0.166 nan 8.230 nan 0.000 0.439 423 V N 0.271 119.902 119.914 -0.471 0.000 2.380 423 V HA -0.348 3.774 4.120 0.003 0.000 0.251 423 V C 2.626 178.681 176.094 -0.065 0.000 1.063 423 V CA 1.845 63.971 62.300 -0.290 0.000 1.055 423 V CB -0.756 31.170 31.823 0.170 0.000 0.657 423 V HN 0.446 nan 8.190 nan 0.000 0.455 424 K N 0.165 120.541 120.400 -0.039 0.000 1.973 424 K HA -0.159 4.162 4.320 0.003 0.000 0.212 424 K C 2.147 178.726 176.600 -0.035 0.000 1.047 424 K CA 1.578 57.880 56.287 0.025 0.000 0.937 424 K CB -0.590 31.908 32.500 -0.004 0.000 0.721 424 K HN 0.295 nan 8.250 nan 0.000 0.440 425 L N 1.078 122.234 121.223 -0.111 0.000 2.089 425 L HA -0.240 4.102 4.340 0.003 0.000 0.213 425 L C 2.300 179.098 176.870 -0.120 0.000 1.079 425 L CA 1.677 56.451 54.840 -0.110 0.000 0.758 425 L CB -1.299 40.693 42.059 -0.111 0.000 0.891 425 L HN 0.471 nan 8.230 nan 0.000 0.433 426 W N -0.836 120.203 121.300 -0.435 0.000 2.408 426 W HA -0.261 4.400 4.660 0.003 0.000 0.311 426 W C 2.347 178.657 176.519 -0.348 0.000 1.190 426 W CA 1.166 58.233 57.345 -0.463 0.000 1.321 426 W CB -0.358 28.600 29.460 -0.837 0.000 1.143 426 W HN 0.157 nan 8.180 nan 0.000 0.501 427 Y N 1.153 121.401 120.300 -0.086 0.000 2.439 427 Y HA -0.184 4.368 4.550 0.003 0.000 0.292 427 Y C 2.703 178.514 175.900 -0.147 0.000 1.130 427 Y CA 1.809 59.837 58.100 -0.119 0.000 1.254 427 Y CB -1.177 37.312 38.460 0.049 0.000 1.000 427 Y HN 0.174 nan 8.280 nan 0.000 0.554 428 Q N -0.074 119.709 119.800 -0.027 0.000 2.226 428 Q HA -0.184 4.157 4.340 0.003 0.000 0.204 428 Q C 1.584 177.515 176.000 -0.115 0.000 0.975 428 Q CA 1.002 56.777 55.803 -0.048 0.000 0.866 428 Q CB -0.204 28.498 28.738 -0.060 0.000 0.915 428 Q HN 0.404 nan 8.270 nan 0.000 0.440 429 L N 1.561 122.643 121.223 -0.236 0.000 2.465 429 L HA 0.035 4.377 4.340 0.003 0.000 0.224 429 L C 0.479 177.193 176.870 -0.259 0.000 1.145 429 L CA 1.099 55.756 54.840 -0.306 0.000 0.834 429 L CB -0.459 41.266 42.059 -0.558 0.000 0.944 429 L HN 0.185 nan 8.230 nan 0.000 0.451 430 E N 0.381 120.467 120.200 -0.190 0.000 2.459 430 E HA -0.128 4.224 4.350 0.003 0.000 0.264 430 E C 0.364 176.923 176.600 -0.069 0.000 1.055 430 E CA 0.357 56.695 56.400 -0.103 0.000 0.957 430 E CB 0.404 30.096 29.700 -0.013 0.000 0.952 430 E HN 0.064 nan 8.360 nan 0.000 0.448 431 K N 2.375 122.749 120.400 -0.044 0.000 2.298 431 K HA 0.067 4.388 4.320 0.003 0.000 0.280 431 K C -0.522 176.075 176.600 -0.006 0.000 1.032 431 K CA 0.074 56.346 56.287 -0.026 0.000 0.958 431 K CB 0.603 33.095 32.500 -0.014 0.000 0.978 431 K HN 0.371 nan 8.250 nan 0.000 0.472 432 E N 3.499 123.694 120.200 -0.007 0.000 2.263 432 E HA 0.317 4.669 4.350 0.003 0.000 0.264 432 E C -2.277 174.327 176.600 0.006 0.000 0.923 432 E CA -2.216 54.186 56.400 0.003 0.000 0.802 432 E CB 1.301 31.000 29.700 -0.002 0.000 1.228 432 E HN 0.557 nan 8.360 nan 0.000 0.417 433 P HA -0.040 nan 4.420 nan 0.000 0.270 433 P C 0.524 177.827 177.300 0.005 0.000 1.216 433 P CA 0.181 63.288 63.100 0.013 0.000 0.788 433 P CB 0.579 32.290 31.700 0.018 0.000 0.883 434 I N -0.543 120.030 120.570 0.006 0.000 2.090 434 I HA -0.125 4.047 4.170 0.003 0.000 0.236 434 I C 1.178 177.295 176.117 -0.000 0.000 1.064 434 I CA 1.450 62.751 61.300 0.001 0.000 1.324 434 I CB -0.399 37.603 38.000 0.003 0.000 1.044 434 I HN 0.158 nan 8.210 nan 0.000 0.399 435 V N 0.000 119.915 119.914 0.002 0.000 2.409 435 V HA 0.000 4.122 4.120 0.003 0.000 0.244 435 V CA 0.000 62.301 62.300 0.001 0.000 1.235 435 V CB 0.000 31.824 31.823 0.001 0.000 1.184 435 V HN 0.000 nan 8.190 nan 0.000 0.556