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 3csc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSTNLKDVL AALIPKEQAR IKTFRQQHGG TALGQITVDM SYGGMRGMKG DATA SEQUENCE LVYETSVLDP DEGIRFRGFS IPECQKLLPK GGXGGEPLPE GLFWLLVTGQ DATA SEQUENCE IPTGAQVSWL SKEWAKRAAL PSHVVTMLDN FPTNLHPMSQ LSAAITALNS DATA SEQUENCE ESNFARAYAE GILRTKYWEM VYESAMDLIA KLPCVAAKIY RNLYRAGSSI DATA SEQUENCE GAIDSKLDWS HNFTNMLGYT DAQFTELMRL YLTIHSDHEG GNVSAHTSHL DATA SEQUENCE VGSALSDPYL SFAAAMNGLA GPLHGLANQE VLGWLAQLQK AXXXAGADAS DATA SEQUENCE LRDYIWNTLN SGRVVPGYGH AVLRKTDPRY TCQREFALKH LPGDPMFKLV DATA SEQUENCE AQLYKIVPNV LLEQGAAANP WPNVDAHSGV LLQYYGMTEM NYYTVLFGVS DATA SEQUENCE RALGVLAQLI WSRALGFPLE RPKSMSTDGL IAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 S N -1.710 113.989 115.700 -0.002 0.000 2.594 2 S HA -0.030 4.415 4.470 -0.040 0.000 0.633 2 S C 0.848 175.442 174.600 -0.011 0.000 3.314 2 S CA 1.248 59.448 58.200 -0.001 0.000 3.536 2 S CB -0.936 62.266 63.200 0.004 0.000 0.335 2 S HN 2.400 nan 8.310 nan 0.000 1.789 3 S N -1.380 114.311 115.700 -0.015 0.000 2.998 3 S HA 0.667 5.113 4.470 -0.040 0.000 0.307 3 S C -0.650 173.892 174.600 -0.097 0.000 1.063 3 S CA 0.058 58.236 58.200 -0.036 0.000 0.895 3 S CB 1.221 64.419 63.200 -0.003 0.000 1.362 3 S HN 0.865 nan 8.310 nan 0.000 0.657 4 T N 2.565 117.012 114.554 -0.179 0.000 2.888 4 T HA 0.320 4.646 4.350 -0.040 0.000 0.301 4 T C -0.340 173.930 174.700 -0.717 0.000 1.001 4 T CA 0.260 62.103 62.100 -0.429 0.000 1.147 4 T CB -0.534 67.985 68.868 -0.581 0.000 0.931 4 T HN 0.566 nan 8.240 nan 0.000 0.541 5 N N 2.473 120.805 118.700 -0.613 0.000 3.049 5 N HA 0.112 4.828 4.740 -0.040 0.000 0.241 5 N C 0.570 175.858 175.510 -0.370 0.000 1.323 5 N CA -0.382 52.343 53.050 -0.542 0.000 0.824 5 N CB 0.411 38.810 38.487 -0.147 0.000 1.557 5 N HN 0.322 nan 8.380 nan 0.000 0.612 6 L N 3.567 124.497 121.223 -0.488 0.000 2.051 6 L HA -0.157 4.158 4.340 -0.040 0.000 0.214 6 L C 2.132 178.858 176.870 -0.240 0.000 1.076 6 L CA 2.006 56.638 54.840 -0.346 0.000 0.758 6 L CB -0.450 41.636 42.059 0.045 0.000 0.890 6 L HN 0.604 nan 8.230 nan 0.000 0.433 7 K N -1.056 119.242 120.400 -0.169 0.000 2.097 7 K HA -0.178 4.117 4.320 -0.040 0.000 0.206 7 K C 1.626 178.136 176.600 -0.151 0.000 1.049 7 K CA 1.578 57.669 56.287 -0.327 0.000 0.933 7 K CB -0.046 32.174 32.500 -0.467 0.000 0.717 7 K HN 0.412 nan 8.250 nan 0.000 0.442 8 D N -0.090 120.240 120.400 -0.116 0.000 2.234 8 D HA -0.086 4.530 4.640 -0.040 0.000 0.205 8 D C 1.843 178.078 176.300 -0.107 0.000 0.962 8 D CA 0.565 54.517 54.000 -0.079 0.000 0.855 8 D CB 0.189 40.952 40.800 -0.062 0.000 0.951 8 D HN -0.003 nan 8.370 nan 0.000 0.500 9 V N 1.031 120.853 119.914 -0.153 0.000 2.283 9 V HA -0.182 3.914 4.120 -0.040 0.000 0.243 9 V C 2.443 178.411 176.094 -0.209 0.000 1.039 9 V CA 0.814 63.024 62.300 -0.151 0.000 1.016 9 V CB -0.246 31.481 31.823 -0.161 0.000 0.650 9 V HN 0.145 nan 8.190 nan 0.000 0.449 10 L N 0.734 121.770 121.223 -0.312 0.000 2.043 10 L HA -0.200 4.116 4.340 -0.040 0.000 0.212 10 L C 2.584 179.140 176.870 -0.524 0.000 1.075 10 L CA 2.427 56.975 54.840 -0.487 0.000 0.752 10 L CB -1.484 40.181 42.059 -0.657 0.000 0.891 10 L HN 0.343 nan 8.230 nan 0.000 0.432 11 A N -1.370 121.265 122.820 -0.309 0.000 2.024 11 A HA -0.104 4.192 4.320 -0.040 0.000 0.220 11 A C 2.390 179.891 177.584 -0.137 0.000 1.164 11 A CA 1.751 53.697 52.037 -0.152 0.000 0.643 11 A CB -0.611 18.404 19.000 0.026 0.000 0.806 11 A HN 0.448 nan 8.150 nan 0.000 0.451 12 A N -0.981 121.761 122.820 -0.129 0.000 1.943 12 A HA 0.261 4.557 4.320 -0.040 0.000 0.213 12 A C 2.082 179.617 177.584 -0.081 0.000 1.181 12 A CA 0.891 52.880 52.037 -0.081 0.000 0.653 12 A CB -0.390 18.578 19.000 -0.053 0.000 0.833 12 A HN 0.418 nan 8.150 nan 0.000 0.451 13 L N -0.323 120.838 121.223 -0.103 0.000 2.027 13 L HA -0.160 4.156 4.340 -0.040 0.000 0.206 13 L C 2.399 179.260 176.870 -0.015 0.000 1.074 13 L CA 1.276 56.100 54.840 -0.026 0.000 0.745 13 L CB -0.347 41.730 42.059 0.030 0.000 0.898 13 L HN 0.399 nan 8.230 nan 0.000 0.433 14 I N -0.198 120.237 120.570 -0.224 0.000 2.087 14 I HA -0.284 3.862 4.170 -0.040 0.000 0.240 14 I C -0.505 175.565 176.117 -0.077 0.000 1.054 14 I CA 1.795 62.946 61.300 -0.248 0.000 1.311 14 I CB -1.618 36.005 38.000 -0.628 0.000 1.024 14 I HN 0.249 nan 8.210 nan 0.000 0.402 15 P HA -0.213 nan 4.420 nan 0.000 0.214 15 P C 1.410 178.708 177.300 -0.004 0.000 1.163 15 P CA 1.781 64.864 63.100 -0.028 0.000 0.889 15 P CB -0.129 31.557 31.700 -0.024 0.000 0.790 16 K N -0.631 119.767 120.400 -0.004 0.000 2.044 16 K HA -0.210 4.086 4.320 -0.040 0.000 0.210 16 K C 2.246 178.853 176.600 0.011 0.000 1.049 16 K CA 1.555 57.844 56.287 0.003 0.000 0.927 16 K CB -0.408 32.090 32.500 -0.003 0.000 0.713 16 K HN 0.017 nan 8.250 nan 0.000 0.443 17 E N 1.191 121.409 120.200 0.029 0.000 2.051 17 E HA -0.168 4.158 4.350 -0.040 0.000 0.192 17 E C 1.973 178.597 176.600 0.039 0.000 0.991 17 E CA 1.379 57.791 56.400 0.021 0.000 0.799 17 E CB -0.041 29.702 29.700 0.070 0.000 0.748 17 E HN 0.242 nan 8.360 nan 0.000 0.449 18 Q N -0.339 119.491 119.800 0.051 0.000 2.014 18 Q HA -0.226 4.090 4.340 -0.040 0.000 0.207 18 Q C 2.182 178.216 176.000 0.057 0.000 0.993 18 Q CA 1.877 57.711 55.803 0.052 0.000 0.850 18 Q CB -0.354 28.402 28.738 0.030 0.000 0.916 18 Q HN 0.339 nan 8.270 nan 0.000 0.417 19 A N 1.526 124.372 122.820 0.042 0.000 1.883 19 A HA -0.273 4.022 4.320 -0.040 0.000 0.217 19 A C 2.051 179.668 177.584 0.055 0.000 1.186 19 A CA 1.928 53.990 52.037 0.042 0.000 0.624 19 A CB -0.735 18.281 19.000 0.027 0.000 0.822 19 A HN 0.391 nan 8.150 nan 0.000 0.444 20 R N -0.184 120.343 120.500 0.044 0.000 2.120 20 R HA -0.055 4.261 4.340 -0.040 0.000 0.234 20 R C 1.704 178.062 176.300 0.097 0.000 1.123 20 R CA 1.895 58.022 56.100 0.044 0.000 0.975 20 R CB -0.397 29.902 30.300 -0.002 0.000 0.866 20 R HN 0.529 nan 8.270 nan 0.000 0.446 21 I N 1.434 122.073 120.570 0.116 0.000 2.716 21 I HA -0.160 3.985 4.170 -0.040 0.000 0.259 21 I C 2.235 178.471 176.117 0.198 0.000 1.172 21 I CA 0.945 62.363 61.300 0.197 0.000 1.478 21 I CB -0.223 37.893 38.000 0.194 0.000 1.104 21 I HN 0.304 nan 8.210 nan 0.000 0.439 22 K N 1.382 121.863 120.400 0.135 0.000 1.985 22 K HA -0.151 4.144 4.320 -0.040 0.000 0.210 22 K C 1.832 178.494 176.600 0.103 0.000 1.047 22 K CA 2.228 58.578 56.287 0.104 0.000 0.932 22 K CB -0.941 31.605 32.500 0.078 0.000 0.716 22 K HN 0.097 nan 8.250 nan 0.000 0.439 23 T N 0.396 115.018 114.554 0.113 0.000 2.788 23 T HA -0.142 4.184 4.350 -0.040 0.000 0.268 23 T C 1.515 176.321 174.700 0.176 0.000 1.044 23 T CA 1.272 63.441 62.100 0.115 0.000 1.139 23 T CB -0.534 68.397 68.868 0.106 0.000 0.867 23 T HN 0.381 nan 8.240 nan 0.000 0.454 24 F N 2.158 122.143 119.950 0.059 0.000 2.126 24 F HA -0.151 4.351 4.527 -0.042 0.000 0.299 24 F C 2.556 178.419 175.800 0.105 0.000 1.096 24 F CA 1.092 59.141 58.000 0.082 0.000 1.255 24 F CB 0.009 39.039 39.000 0.051 0.000 0.997 24 F HN -0.057 nan 8.300 nan 0.000 0.479 25 R N -0.116 120.356 120.500 -0.047 0.000 2.115 25 R HA -0.137 4.178 4.340 -0.040 0.000 0.226 25 R C 2.220 178.450 176.300 -0.115 0.000 1.100 25 R CA 1.290 57.280 56.100 -0.183 0.000 0.980 25 R CB -0.501 29.762 30.300 -0.063 0.000 0.875 25 R HN 0.418 nan 8.270 nan 0.000 0.445 26 Q N 0.310 120.091 119.800 -0.032 0.000 2.291 26 Q HA -0.170 4.146 4.340 -0.040 0.000 0.206 26 Q C 1.910 177.874 176.000 -0.060 0.000 0.976 26 Q CA 1.280 57.066 55.803 -0.028 0.000 0.875 26 Q CB 0.253 28.994 28.738 0.005 0.000 0.927 26 Q HN 0.339 nan 8.270 nan 0.000 0.450 27 Q N -1.675 118.088 119.800 -0.061 0.000 2.396 27 Q HA -0.023 4.292 4.340 -0.040 0.000 0.220 27 Q C 0.556 176.366 176.000 -0.318 0.000 0.900 27 Q CA 0.382 56.108 55.803 -0.129 0.000 0.925 27 Q CB 0.731 29.475 28.738 0.010 0.000 1.065 27 Q HN 0.481 nan 8.270 nan 0.000 0.535 28 H N -2.168 116.738 119.070 -0.274 0.000 3.230 28 H HA 0.174 4.706 4.556 -0.040 0.000 0.259 28 H C 1.275 176.412 175.328 -0.318 0.000 1.195 28 H CA 0.474 56.337 56.048 -0.308 0.000 1.112 28 H CB 1.072 30.611 29.762 -0.372 0.000 1.638 28 H HN 0.310 nan 8.280 nan 0.000 0.624 29 G N 0.681 109.363 108.800 -0.196 0.000 2.517 29 G HA2 -0.267 3.669 3.960 -0.040 0.000 0.222 29 G HA3 -0.267 3.669 3.960 -0.040 0.000 0.222 29 G C 1.661 176.505 174.900 -0.094 0.000 1.109 29 G CA 1.112 46.121 45.100 -0.152 0.000 0.746 29 G HN 0.431 nan 8.290 nan 0.000 0.576 30 G N -0.802 107.951 108.800 -0.079 0.000 2.986 30 G HA2 0.239 4.175 3.960 -0.040 0.000 0.213 30 G HA3 0.239 4.175 3.960 -0.040 0.000 0.213 30 G C 0.640 175.523 174.900 -0.029 0.000 1.156 30 G CA 0.366 45.435 45.100 -0.051 0.000 0.763 30 G HN 0.322 nan 8.290 nan 0.000 0.547 31 T N 2.079 116.627 114.554 -0.011 0.000 2.867 31 T HA 0.460 4.786 4.350 -0.040 0.000 0.297 31 T C 0.620 175.331 174.700 0.018 0.000 0.989 31 T CA 0.019 62.143 62.100 0.039 0.000 1.159 31 T CB 1.442 70.402 68.868 0.153 0.000 0.928 31 T HN 0.330 nan 8.240 nan 0.000 0.538 32 A N 2.962 125.792 122.820 0.017 0.000 2.401 32 A HA 0.447 4.742 4.320 -0.040 0.000 0.259 32 A C 0.995 178.586 177.584 0.012 0.000 1.103 32 A CA -0.514 51.527 52.037 0.008 0.000 0.789 32 A CB 0.145 19.148 19.000 0.005 0.000 1.035 32 A HN 0.764 nan 8.150 nan 0.000 0.491 33 L N 1.618 122.844 121.223 0.005 0.000 2.463 33 L HA 0.450 4.766 4.340 -0.040 0.000 0.219 33 L C 1.012 177.882 176.870 0.000 0.000 1.088 33 L CA 1.610 56.453 54.840 0.005 0.000 0.849 33 L CB -0.155 41.905 42.059 0.001 0.000 1.012 33 L HN 1.061 nan 8.230 nan 0.000 0.468 34 G N -1.740 107.059 108.800 -0.002 0.000 2.321 34 G HA2 0.313 4.248 3.960 -0.040 0.000 0.296 34 G HA3 0.313 4.248 3.960 -0.040 0.000 0.296 34 G C -1.616 173.282 174.900 -0.003 0.000 1.287 34 G CA -0.661 44.436 45.100 -0.004 0.000 0.846 34 G HN -0.069 nan 8.290 nan 0.000 0.508 35 Q N -1.090 118.708 119.800 -0.003 0.000 2.458 35 Q HA 0.705 5.021 4.340 -0.040 0.000 0.282 35 Q C -0.910 175.089 176.000 -0.002 0.000 1.106 35 Q CA -0.876 54.926 55.803 -0.001 0.000 0.814 35 Q CB 2.928 31.667 28.738 0.002 0.000 1.425 35 Q HN 0.471 nan 8.270 nan 0.000 0.437 36 I N 1.316 121.885 120.570 -0.000 0.000 2.433 36 I HA 0.365 4.511 4.170 -0.040 0.000 0.292 36 I C -0.000 176.121 176.117 0.008 0.000 1.001 36 I CA -0.510 60.791 61.300 0.000 0.000 1.119 36 I CB 1.929 39.926 38.000 -0.005 0.000 1.289 36 I HN 0.673 nan 8.210 nan 0.000 0.438 37 T N 1.610 116.174 114.554 0.016 0.000 2.938 37 T HA 0.408 4.733 4.350 -0.040 0.000 0.285 37 T C 1.074 175.803 174.700 0.049 0.000 1.028 37 T CA -0.758 61.359 62.100 0.030 0.000 1.005 37 T CB 1.931 70.818 68.868 0.031 0.000 1.157 37 T HN 0.190 nan 8.240 nan 0.000 0.550 38 V N 0.887 120.847 119.914 0.077 0.000 2.255 38 V HA -0.158 3.938 4.120 -0.040 0.000 0.247 38 V C 2.506 178.734 176.094 0.224 0.000 1.051 38 V CA 2.123 64.514 62.300 0.152 0.000 1.018 38 V CB -0.886 31.045 31.823 0.180 0.000 0.641 38 V HN 0.880 nan 8.190 nan 0.000 0.445 39 D N -0.285 120.208 120.400 0.154 0.000 2.149 39 D HA -0.177 4.439 4.640 -0.040 0.000 0.198 39 D C 2.182 178.551 176.300 0.116 0.000 0.990 39 D CA 1.482 55.563 54.000 0.136 0.000 0.839 39 D CB -0.248 40.590 40.800 0.064 0.000 0.948 39 D HN 0.389 nan 8.370 nan 0.000 0.460 40 M N -0.303 119.340 119.600 0.072 0.000 2.229 40 M HA -0.098 4.358 4.480 -0.040 0.000 0.264 40 M C 2.284 178.602 176.300 0.030 0.000 1.063 40 M CA 0.772 56.096 55.300 0.041 0.000 1.114 40 M CB -0.043 32.568 32.600 0.018 0.000 1.387 40 M HN -0.141 nan 8.290 nan 0.000 0.420 41 S N -0.628 115.085 115.700 0.020 0.000 2.371 41 S HA -0.095 4.350 4.470 -0.040 0.000 0.224 41 S C 1.609 176.145 174.600 -0.106 0.000 1.029 41 S CA 1.087 59.246 58.200 -0.069 0.000 0.978 41 S CB -0.205 62.912 63.200 -0.139 0.000 0.833 41 S HN 0.402 nan 8.310 nan 0.000 0.466 42 Y N 0.942 121.241 120.300 -0.002 0.000 2.457 42 Y HA 0.181 4.708 4.550 -0.039 0.000 0.292 42 Y C 2.159 178.057 175.900 -0.004 0.000 1.125 42 Y CA 0.483 58.581 58.100 -0.002 0.000 1.254 42 Y CB -0.197 38.261 38.460 -0.002 0.000 1.012 42 Y HN 0.306 nan 8.280 nan 0.000 0.555 43 G N -1.001 107.880 108.800 0.134 0.000 3.518 43 G HA2 0.356 4.292 3.960 -0.040 0.000 0.273 43 G HA3 0.356 4.292 3.960 -0.040 0.000 0.273 43 G C 0.949 175.870 174.900 0.034 0.000 1.199 43 G CA 0.042 45.188 45.100 0.076 0.000 0.899 43 G HN 0.436 nan 8.290 nan 0.000 0.533 44 G N 0.880 109.693 108.800 0.022 0.000 2.314 44 G HA2 -0.272 3.663 3.960 -0.040 0.000 0.292 44 G HA3 -0.272 3.663 3.960 -0.040 0.000 0.292 44 G C 0.868 175.766 174.900 -0.003 0.000 1.059 44 G CA 0.251 45.353 45.100 0.003 0.000 0.982 44 G HN 1.026 nan 8.290 nan 0.000 0.505 45 M N -2.995 116.602 119.600 -0.005 0.000 2.762 45 M HA -0.205 4.251 4.480 -0.040 0.000 0.190 45 M C 0.960 177.250 176.300 -0.017 0.000 0.586 45 M CA 1.549 56.841 55.300 -0.013 0.000 0.620 45 M CB -0.891 31.698 32.600 -0.019 0.000 2.269 45 M HN 0.474 nan 8.290 nan 0.000 0.563 46 R N 1.329 121.825 120.500 -0.006 0.000 2.404 46 R HA 0.352 4.668 4.340 -0.040 0.000 0.315 46 R C 1.265 177.561 176.300 -0.007 0.000 1.032 46 R CA 1.776 57.871 56.100 -0.007 0.000 0.992 46 R CB 0.139 30.439 30.300 0.000 0.000 0.959 46 R HN 0.506 nan 8.270 nan 0.000 0.428 47 G N 3.270 112.061 108.800 -0.015 0.000 2.157 47 G HA2 -0.310 3.626 3.960 -0.040 0.000 0.248 47 G HA3 -0.310 3.626 3.960 -0.040 0.000 0.248 47 G C 0.108 174.994 174.900 -0.022 0.000 0.979 47 G CA 0.167 45.258 45.100 -0.014 0.000 0.650 47 G HN 0.566 nan 8.290 nan 0.000 0.529 48 M N 0.953 120.535 119.600 -0.031 0.000 2.144 48 M HA 0.454 4.910 4.480 -0.040 0.000 0.356 48 M C 0.254 176.523 176.300 -0.052 0.000 1.217 48 M CA -0.339 54.940 55.300 -0.036 0.000 1.087 48 M CB 0.446 33.025 32.600 -0.035 0.000 1.609 48 M HN 0.036 nan 8.290 nan 0.000 0.467 49 K N 3.556 123.929 120.400 -0.045 0.000 2.219 49 K HA 0.251 4.547 4.320 -0.040 0.000 0.280 49 K C 0.616 177.179 176.600 -0.061 0.000 1.104 49 K CA -0.103 56.152 56.287 -0.053 0.000 0.925 49 K CB 0.427 32.906 32.500 -0.036 0.000 1.261 49 K HN 0.953 nan 8.250 nan 0.000 0.445 50 G N 2.951 111.696 108.800 -0.091 0.000 2.945 50 G HA2 0.154 4.090 3.960 -0.040 0.000 0.225 50 G HA3 0.154 4.090 3.960 -0.040 0.000 0.225 50 G C -0.208 174.619 174.900 -0.122 0.000 1.046 50 G CA -0.056 44.986 45.100 -0.097 0.000 0.842 50 G HN 0.373 nan 8.290 nan 0.000 0.543 51 L N 0.680 121.812 121.223 -0.152 0.000 2.388 51 L HA 0.636 4.952 4.340 -0.040 0.000 0.264 51 L C -0.988 175.812 176.870 -0.116 0.000 0.998 51 L CA -0.903 53.829 54.840 -0.179 0.000 0.817 51 L CB 3.236 45.114 42.059 -0.302 0.000 1.338 51 L HN -0.191 nan 8.230 nan 0.000 0.414 52 V N 2.931 122.774 119.914 -0.119 0.000 2.370 52 V HA 0.411 4.507 4.120 -0.040 0.000 0.283 52 V C -1.350 174.844 176.094 0.167 0.000 1.023 52 V CA -0.403 61.890 62.300 -0.011 0.000 0.857 52 V CB 1.392 33.189 31.823 -0.042 0.000 0.985 52 V HN 0.555 nan 8.190 nan 0.000 0.443 53 Y N 3.182 123.496 120.300 0.024 0.000 2.433 53 Y HA 0.446 4.968 4.550 -0.047 0.000 0.337 53 Y C 0.639 176.575 175.900 0.060 0.000 1.026 53 Y CA -0.455 57.690 58.100 0.075 0.000 1.037 53 Y CB 2.466 40.907 38.460 -0.031 0.000 1.245 53 Y HN 0.679 nan 8.280 nan 0.000 0.443 54 E N 0.578 120.723 120.200 -0.091 0.000 2.413 54 E HA -0.018 4.308 4.350 -0.040 0.000 0.203 54 E C 1.618 178.167 176.600 -0.085 0.000 0.957 54 E CA 0.985 57.325 56.400 -0.099 0.000 0.950 54 E CB 0.558 30.121 29.700 -0.228 0.000 0.957 54 E HN 0.849 nan 8.360 nan 0.000 0.497 55 T N -1.301 113.190 114.554 -0.104 0.000 2.995 55 T HA -0.033 4.293 4.350 -0.040 0.000 0.269 55 T C 0.896 175.725 174.700 0.215 0.000 1.091 55 T CA 0.582 62.698 62.100 0.027 0.000 1.128 55 T CB -0.067 68.810 68.868 0.015 0.000 0.891 55 T HN 0.064 nan 8.240 nan 0.000 0.492 56 S N -0.536 115.350 115.700 0.310 0.000 2.537 56 S HA 0.649 5.094 4.470 -0.040 0.000 0.271 56 S C -1.422 173.269 174.600 0.152 0.000 1.148 56 S CA -0.982 57.388 58.200 0.283 0.000 0.868 56 S CB 2.144 65.609 63.200 0.442 0.000 1.115 56 S HN 0.131 nan 8.310 nan 0.000 0.461 57 V N 2.597 122.517 119.914 0.010 0.000 2.588 57 V HA 0.584 4.679 4.120 -0.040 0.000 0.304 57 V C -0.763 175.245 176.094 -0.145 0.000 1.042 57 V CA -0.708 61.559 62.300 -0.056 0.000 0.877 57 V CB 1.508 33.298 31.823 -0.054 0.000 0.996 57 V HN 0.936 nan 8.190 nan 0.000 0.425 58 L N 3.991 125.102 121.223 -0.186 0.000 2.264 58 L HA 0.595 4.911 4.340 -0.040 0.000 0.289 58 L C -0.271 176.490 176.870 -0.182 0.000 1.044 58 L CA 0.262 54.944 54.840 -0.263 0.000 0.807 58 L CB 1.207 43.015 42.059 -0.420 0.000 1.192 58 L HN 0.782 nan 8.230 nan 0.000 0.425 59 D N 5.959 126.257 120.400 -0.169 0.000 2.249 59 D HA 0.382 4.997 4.640 -0.040 0.000 0.246 59 D C -1.809 174.420 176.300 -0.119 0.000 1.114 59 D CA -1.832 52.093 54.000 -0.125 0.000 0.854 59 D CB 1.776 42.509 40.800 -0.112 0.000 1.132 59 D HN 0.388 nan 8.370 nan 0.000 0.461 60 P HA -0.127 nan 4.420 nan 0.000 0.218 60 P C 0.081 177.344 177.300 -0.061 0.000 1.146 60 P CA 1.151 64.215 63.100 -0.061 0.000 0.813 60 P CB 0.291 31.973 31.700 -0.031 0.000 0.778 61 D N -1.299 119.059 120.400 -0.070 0.000 2.566 61 D HA -0.008 4.607 4.640 -0.040 0.000 0.253 61 D C 1.671 177.915 176.300 -0.093 0.000 0.992 61 D CA 0.612 54.569 54.000 -0.072 0.000 0.940 61 D CB -0.275 40.489 40.800 -0.059 0.000 1.095 61 D HN 0.088 nan 8.370 nan 0.000 0.480 62 E N 0.498 120.642 120.200 -0.094 0.000 2.299 62 E HA 0.228 4.554 4.350 -0.040 0.000 0.193 62 E C 0.838 177.371 176.600 -0.111 0.000 0.998 62 E CA 0.541 56.883 56.400 -0.097 0.000 0.851 62 E CB 0.399 30.044 29.700 -0.092 0.000 0.795 62 E HN 0.349 nan 8.360 nan 0.000 0.492 63 G N 0.084 108.807 108.800 -0.128 0.000 2.660 63 G HA2 -0.271 3.664 3.960 -0.040 0.000 0.247 63 G HA3 -0.271 3.664 3.960 -0.040 0.000 0.247 63 G C -0.433 174.356 174.900 -0.186 0.000 1.328 63 G CA -0.512 44.502 45.100 -0.143 0.000 0.884 63 G HN 0.203 nan 8.290 nan 0.000 0.531 64 I N 0.773 121.221 120.570 -0.204 0.000 2.892 64 I HA 0.515 4.661 4.170 -0.040 0.000 0.287 64 I C 0.854 176.719 176.117 -0.420 0.000 1.205 64 I CA 0.260 61.361 61.300 -0.332 0.000 1.409 64 I CB 0.300 38.131 38.000 -0.282 0.000 1.367 64 I HN 0.596 nan 8.210 nan 0.000 0.597 65 R N 5.937 126.165 120.500 -0.454 0.000 2.574 65 R HA 0.273 4.588 4.340 -0.040 0.000 0.288 65 R C -0.328 175.798 176.300 -0.289 0.000 1.004 65 R CA -0.555 55.325 56.100 -0.367 0.000 0.895 65 R CB 1.204 31.399 30.300 -0.175 0.000 1.191 65 R HN 0.505 nan 8.270 nan 0.000 0.444 66 F N 1.261 121.291 119.950 0.133 0.000 2.092 66 F HA 0.162 4.663 4.527 -0.043 0.000 0.286 66 F C 2.438 178.347 175.800 0.182 0.000 1.116 66 F CA 0.890 58.987 58.000 0.163 0.000 1.185 66 F CB -0.360 38.745 39.000 0.174 0.000 1.034 66 F HN 0.423 nan 8.300 nan 0.000 0.479 67 R N -0.416 120.387 120.500 0.506 0.000 1.991 67 R HA 0.239 4.554 4.340 -0.040 0.000 0.205 67 R C 1.614 177.922 176.300 0.014 0.000 1.356 67 R CA 1.137 57.385 56.100 0.247 0.000 1.066 67 R CB -0.968 29.429 30.300 0.161 0.000 0.854 67 R HN 0.302 nan 8.270 nan 0.000 0.487 68 G N -0.598 108.071 108.800 -0.218 0.000 3.735 68 G HA2 0.205 4.141 3.960 -0.040 0.000 0.283 68 G HA3 0.205 4.141 3.960 -0.040 0.000 0.283 68 G C -0.696 173.996 174.900 -0.346 0.000 1.007 68 G CA -0.433 44.493 45.100 -0.289 0.000 0.821 68 G HN 0.078 nan 8.290 nan 0.000 0.505 69 F N 2.666 122.630 119.950 0.023 0.000 2.424 69 F HA 0.420 4.922 4.527 -0.042 0.000 0.356 69 F C 1.211 177.013 175.800 0.004 0.000 1.110 69 F CA -0.954 57.072 58.000 0.043 0.000 1.161 69 F CB 1.334 40.397 39.000 0.105 0.000 1.115 69 F HN 0.043 nan 8.300 nan 0.000 0.507 70 S N 3.146 118.930 115.700 0.139 0.000 2.632 70 S HA 0.346 4.792 4.470 -0.040 0.000 0.267 70 S C 1.288 175.949 174.600 0.102 0.000 1.276 70 S CA -0.763 57.456 58.200 0.032 0.000 0.998 70 S CB 0.868 64.065 63.200 -0.004 0.000 0.953 70 S HN 0.661 nan 8.310 nan 0.000 0.547 71 I N 1.491 122.084 120.570 0.039 0.000 2.113 71 I HA -0.126 4.020 4.170 -0.040 0.000 0.242 71 I C -0.744 175.429 176.117 0.094 0.000 1.064 71 I CA 1.472 62.833 61.300 0.101 0.000 1.320 71 I CB -1.246 36.781 38.000 0.045 0.000 1.028 71 I HN 0.551 nan 8.210 nan 0.000 0.406 72 P HA -0.171 nan 4.420 nan 0.000 0.215 72 P C 1.275 178.617 177.300 0.070 0.000 1.153 72 P CA 1.502 64.631 63.100 0.048 0.000 0.853 72 P CB -0.062 31.654 31.700 0.026 0.000 0.788 73 E N -1.047 119.214 120.200 0.101 0.000 2.051 73 E HA -0.177 4.149 4.350 -0.040 0.000 0.192 73 E C 2.109 178.781 176.600 0.119 0.000 0.991 73 E CA 1.346 57.832 56.400 0.144 0.000 0.799 73 E CB -0.811 29.037 29.700 0.247 0.000 0.748 73 E HN 0.207 nan 8.360 nan 0.000 0.449 74 C N 1.122 120.508 119.300 0.142 0.000 2.401 74 C HA -0.140 4.296 4.460 -0.040 0.000 0.276 74 C C 2.696 177.716 174.990 0.051 0.000 1.233 74 C CA 0.468 59.537 59.018 0.085 0.000 1.753 74 C CB -0.775 27.072 27.740 0.178 0.000 2.029 74 C HN 0.455 nan 8.230 nan 0.000 0.478 75 Q N 1.021 120.862 119.800 0.068 0.000 2.112 75 Q HA -0.200 4.116 4.340 -0.040 0.000 0.206 75 Q C 2.198 178.217 176.000 0.032 0.000 0.987 75 Q CA 1.766 57.600 55.803 0.051 0.000 0.858 75 Q CB -0.253 28.516 28.738 0.051 0.000 0.905 75 Q HN 0.676 nan 8.270 nan 0.000 0.420 76 K N -0.452 119.967 120.400 0.032 0.000 2.044 76 K HA 0.015 4.311 4.320 -0.040 0.000 0.204 76 K C 2.217 178.818 176.600 0.001 0.000 1.049 76 K CA 0.751 57.050 56.287 0.020 0.000 0.945 76 K CB 0.044 32.561 32.500 0.029 0.000 0.724 76 K HN 0.172 nan 8.250 nan 0.000 0.440 77 L N 1.043 122.256 121.223 -0.016 0.000 2.375 77 L HA 0.087 4.403 4.340 -0.040 0.000 0.215 77 L C 0.825 177.644 176.870 -0.086 0.000 1.108 77 L CA 0.017 54.819 54.840 -0.062 0.000 0.830 77 L CB -0.098 41.885 42.059 -0.126 0.000 0.959 77 L HN 0.075 nan 8.230 nan 0.000 0.457 78 L N 1.032 122.214 121.223 -0.067 0.000 2.417 78 L HA 0.244 4.560 4.340 -0.040 0.000 0.268 78 L C -2.079 174.767 176.870 -0.040 0.000 1.158 78 L CA -1.956 52.847 54.840 -0.062 0.000 0.819 78 L CB 0.205 42.243 42.059 -0.034 0.000 1.112 78 L HN -0.232 nan 8.230 nan 0.000 0.458 79 P HA 0.180 nan 4.420 nan 0.000 0.271 79 P C -1.004 176.291 177.300 -0.008 0.000 1.216 79 P CA -0.299 62.780 63.100 -0.035 0.000 0.776 79 P CB 0.798 32.466 31.700 -0.053 0.000 0.881 80 K N 0.844 121.244 120.400 -0.000 0.000 2.210 80 K HA 0.512 4.808 4.320 -0.040 0.000 0.236 80 K C 1.839 178.450 176.600 0.018 0.000 1.016 80 K CA -0.376 55.919 56.287 0.014 0.000 0.913 80 K CB -0.244 32.266 32.500 0.015 0.000 1.141 80 K HN 0.384 nan 8.250 nan 0.000 0.462 81 G N -0.437 108.379 108.800 0.026 0.000 2.476 81 G HA2 0.133 4.069 3.960 -0.040 0.000 0.218 81 G HA3 0.133 4.069 3.960 -0.040 0.000 0.218 81 G C 0.443 175.359 174.900 0.027 0.000 1.164 81 G CA 1.196 46.316 45.100 0.033 0.000 0.768 81 G HN 0.723 nan 8.290 nan 0.000 0.560 85 G N 0.071 108.888 108.800 0.029 0.000 2.780 85 G HA2 0.381 4.317 3.960 -0.040 0.000 0.198 85 G HA3 0.381 4.317 3.960 -0.040 0.000 0.198 85 G C 0.310 175.241 174.900 0.052 0.000 1.067 85 G CA 0.173 45.297 45.100 0.041 0.000 0.765 85 G HN 0.325 nan 8.290 nan 0.000 0.581 86 E N 1.209 121.443 120.200 0.056 0.000 2.319 86 E HA 0.394 4.720 4.350 -0.040 0.000 0.268 86 E C -2.370 174.258 176.600 0.047 0.000 1.050 86 E CA -1.860 54.577 56.400 0.061 0.000 0.878 86 E CB 1.851 31.601 29.700 0.084 0.000 1.066 86 E HN 0.084 nan 8.360 nan 0.000 0.406 87 P HA 0.100 nan 4.420 nan 0.000 0.284 87 P C -0.703 176.636 177.300 0.065 0.000 1.253 87 P CA -0.154 62.974 63.100 0.046 0.000 0.800 87 P CB 0.556 32.282 31.700 0.044 0.000 0.961 88 L N 5.718 126.980 121.223 0.065 0.000 2.410 88 L HA 0.123 4.438 4.340 -0.040 0.000 0.273 88 L C -1.105 175.841 176.870 0.127 0.000 1.144 88 L CA -1.621 53.281 54.840 0.103 0.000 0.863 88 L CB 0.502 42.608 42.059 0.078 0.000 1.140 88 L HN 0.227 nan 8.230 nan 0.000 0.463 89 P HA -0.134 nan 4.420 nan 0.000 0.220 89 P C 0.974 178.393 177.300 0.198 0.000 1.148 89 P CA 0.907 64.151 63.100 0.240 0.000 0.803 89 P CB 0.360 32.317 31.700 0.429 0.000 0.782 90 E N -0.148 120.126 120.200 0.124 0.000 2.049 90 E HA -0.163 4.163 4.350 -0.040 0.000 0.198 90 E C 2.360 179.001 176.600 0.069 0.000 1.007 90 E CA 1.872 58.224 56.400 -0.080 0.000 0.809 90 E CB -1.446 28.119 29.700 -0.225 0.000 0.749 90 E HN 0.246 nan 8.360 nan 0.000 0.450 91 G N 0.524 109.364 108.800 0.067 0.000 2.422 91 G HA2 -0.245 3.691 3.960 -0.040 0.000 0.218 91 G HA3 -0.245 3.691 3.960 -0.040 0.000 0.218 91 G C 1.538 176.501 174.900 0.106 0.000 1.146 91 G CA 0.689 45.829 45.100 0.067 0.000 0.769 91 G HN 0.160 nan 8.290 nan 0.000 0.547 92 L N -0.279 120.993 121.223 0.082 0.000 2.013 92 L HA -0.017 4.298 4.340 -0.040 0.000 0.212 92 L C 2.476 179.397 176.870 0.084 0.000 1.073 92 L CA 1.853 56.707 54.840 0.023 0.000 0.753 92 L CB -0.572 41.460 42.059 -0.044 0.000 0.890 92 L HN 0.251 nan 8.230 nan 0.000 0.432 93 F N -1.013 118.969 119.950 0.052 0.000 2.069 93 F HA -0.316 4.184 4.527 -0.044 0.000 0.298 93 F C 2.310 178.194 175.800 0.140 0.000 1.113 93 F CA 2.217 60.275 58.000 0.097 0.000 1.214 93 F CB -0.718 38.381 39.000 0.165 0.000 0.978 93 F HN 0.316 nan 8.300 nan 0.000 0.474 94 W N 1.070 122.392 121.300 0.037 0.000 2.318 94 W HA -0.288 4.348 4.660 -0.039 0.000 0.313 94 W C 2.275 178.725 176.519 -0.115 0.000 1.221 94 W CA 2.018 59.332 57.345 -0.052 0.000 1.266 94 W CB -0.953 28.512 29.460 0.009 0.000 1.150 94 W HN 0.264 nan 8.180 nan 0.000 0.496 95 L N 1.202 122.560 121.223 0.225 0.000 2.012 95 L HA -0.245 4.071 4.340 -0.040 0.000 0.210 95 L C 2.513 179.393 176.870 0.016 0.000 1.073 95 L CA 2.130 57.036 54.840 0.111 0.000 0.748 95 L CB -1.076 40.999 42.059 0.028 0.000 0.891 95 L HN -0.049 nan 8.230 nan 0.000 0.431 96 L N -1.704 119.479 121.223 -0.066 0.000 2.083 96 L HA -0.179 4.137 4.340 -0.040 0.000 0.209 96 L C 2.419 179.211 176.870 -0.129 0.000 1.083 96 L CA 0.893 55.684 54.840 -0.081 0.000 0.752 96 L CB -0.696 41.310 42.059 -0.088 0.000 0.899 96 L HN 0.151 nan 8.230 nan 0.000 0.433 97 V N -0.265 119.479 119.914 -0.284 0.000 2.323 97 V HA -0.211 3.885 4.120 -0.040 0.000 0.244 97 V C 2.562 178.669 176.094 0.022 0.000 1.041 97 V CA 2.340 64.535 62.300 -0.175 0.000 1.025 97 V CB -0.512 31.030 31.823 -0.468 0.000 0.656 97 V HN 0.667 nan 8.190 nan 0.000 0.451 98 T N -3.386 111.078 114.554 -0.149 0.000 3.044 98 T HA 0.302 4.627 4.350 -0.040 0.000 0.250 98 T C 1.588 176.284 174.700 -0.007 0.000 1.081 98 T CA 1.046 63.093 62.100 -0.088 0.000 1.040 98 T CB 0.770 69.507 68.868 -0.218 0.000 0.962 98 T HN 0.910 nan 8.240 nan 0.000 0.506 99 G N 1.294 110.097 108.800 0.006 0.000 2.184 99 G HA2 -0.248 3.688 3.960 -0.040 0.000 0.264 99 G HA3 -0.248 3.688 3.960 -0.040 0.000 0.264 99 G C -0.161 174.826 174.900 0.144 0.000 0.975 99 G CA 0.436 45.568 45.100 0.053 0.000 0.642 99 G HN 0.765 nan 8.290 nan 0.000 0.536 100 Q N -0.407 119.487 119.800 0.156 0.000 2.348 100 Q HA 0.714 5.030 4.340 -0.040 0.000 0.271 100 Q C 0.129 176.206 176.000 0.129 0.000 1.067 100 Q CA -1.168 54.737 55.803 0.169 0.000 0.839 100 Q CB 1.999 30.845 28.738 0.180 0.000 1.354 100 Q HN 0.307 nan 8.270 nan 0.000 0.447 101 I N 3.882 124.443 120.570 -0.015 0.000 2.517 101 I HA 0.119 4.265 4.170 -0.040 0.000 0.285 101 I C -1.809 174.234 176.117 -0.123 0.000 1.106 101 I CA -1.516 59.708 61.300 -0.128 0.000 1.402 101 I CB 0.192 38.052 38.000 -0.234 0.000 1.399 101 I HN 0.355 nan 8.210 nan 0.000 0.535 102 P HA 0.157 nan 4.420 nan 0.000 0.276 102 P C -0.401 176.687 177.300 -0.353 0.000 1.252 102 P CA -0.370 62.431 63.100 -0.499 0.000 0.802 102 P CB 0.765 32.057 31.700 -0.679 0.000 1.035 103 T N -3.118 111.195 114.554 -0.402 0.000 2.899 103 T HA 0.352 4.678 4.350 -0.040 0.000 0.284 103 T C 1.688 176.238 174.700 -0.249 0.000 1.004 103 T CA -0.010 61.932 62.100 -0.264 0.000 1.043 103 T CB 0.583 69.315 68.868 -0.227 0.000 1.013 103 T HN 0.455 nan 8.240 nan 0.000 0.518 104 G N 0.683 109.391 108.800 -0.155 0.000 2.450 104 G HA2 -0.073 3.863 3.960 -0.040 0.000 0.220 104 G HA3 -0.073 3.863 3.960 -0.040 0.000 0.220 104 G C 1.705 176.535 174.900 -0.117 0.000 1.130 104 G CA 0.743 45.774 45.100 -0.116 0.000 0.760 104 G HN 1.120 nan 8.290 nan 0.000 0.557 105 A N 0.558 123.302 122.820 -0.127 0.000 1.933 105 A HA -0.069 4.227 4.320 -0.040 0.000 0.218 105 A C 2.422 179.920 177.584 -0.144 0.000 1.175 105 A CA 1.875 53.852 52.037 -0.101 0.000 0.628 105 A CB -0.265 18.685 19.000 -0.084 0.000 0.814 105 A HN 0.433 nan 8.150 nan 0.000 0.444 106 Q N -0.129 119.478 119.800 -0.322 0.000 2.119 106 Q HA -0.078 4.238 4.340 -0.040 0.000 0.201 106 Q C 2.168 178.021 176.000 -0.246 0.000 0.972 106 Q CA 1.558 57.053 55.803 -0.513 0.000 0.847 106 Q CB -0.914 26.957 28.738 -1.445 0.000 0.903 106 Q HN 0.470 nan 8.270 nan 0.000 0.433 107 V N 1.429 121.206 119.914 -0.229 0.000 2.343 107 V HA -0.198 3.898 4.120 -0.040 0.000 0.247 107 V C 2.365 178.433 176.094 -0.043 0.000 1.051 107 V CA 1.796 64.030 62.300 -0.111 0.000 1.036 107 V CB -0.647 31.110 31.823 -0.109 0.000 0.654 107 V HN 0.286 nan 8.190 nan 0.000 0.451 108 S N -1.452 114.236 115.700 -0.022 0.000 2.419 108 S HA -0.255 4.191 4.470 -0.040 0.000 0.235 108 S C 1.472 176.093 174.600 0.034 0.000 1.019 108 S CA 1.719 59.922 58.200 0.005 0.000 0.982 108 S CB -0.426 62.783 63.200 0.015 0.000 0.789 108 S HN 0.794 nan 8.310 nan 0.000 0.490 109 W N 2.430 123.671 121.300 -0.097 0.000 2.355 109 W HA -0.103 4.532 4.660 -0.041 0.000 0.309 109 W C 1.559 178.005 176.519 -0.121 0.000 1.206 109 W CA 1.155 58.464 57.345 -0.059 0.000 1.284 109 W CB -0.391 29.070 29.460 0.002 0.000 1.145 109 W HN 0.205 nan 8.180 nan 0.000 0.502 110 L N 0.141 121.311 121.223 -0.089 0.000 2.079 110 L HA -0.259 4.057 4.340 -0.040 0.000 0.210 110 L C 2.506 178.874 176.870 -0.837 0.000 1.081 110 L CA 1.495 55.906 54.840 -0.714 0.000 0.752 110 L CB -1.612 39.952 42.059 -0.825 0.000 0.896 110 L HN -0.085 nan 8.230 nan 0.000 0.433 111 S N 0.395 115.839 115.700 -0.428 0.000 2.354 111 S HA -0.188 4.257 4.470 -0.040 0.000 0.219 111 S C 1.962 176.472 174.600 -0.150 0.000 1.035 111 S CA 1.568 59.647 58.200 -0.201 0.000 1.037 111 S CB -0.199 62.963 63.200 -0.064 0.000 0.956 111 S HN 0.405 nan 8.310 nan 0.000 0.428 112 K N 0.789 121.080 120.400 -0.183 0.000 2.044 112 K HA -0.200 4.096 4.320 -0.040 0.000 0.210 112 K C 2.239 178.713 176.600 -0.209 0.000 1.049 112 K CA 1.564 57.755 56.287 -0.160 0.000 0.927 112 K CB -0.295 32.115 32.500 -0.150 0.000 0.713 112 K HN 0.184 nan 8.250 nan 0.000 0.443 113 E N 0.417 120.353 120.200 -0.439 0.000 2.038 113 E HA -0.191 4.135 4.350 -0.040 0.000 0.195 113 E C 1.672 178.199 176.600 -0.122 0.000 1.000 113 E CA 1.429 57.554 56.400 -0.459 0.000 0.803 113 E CB -0.166 28.928 29.700 -1.011 0.000 0.750 113 E HN 0.338 nan 8.360 nan 0.000 0.448 114 W N 0.084 121.197 121.300 -0.312 0.000 2.425 114 W HA 0.141 4.780 4.660 -0.035 0.000 0.277 114 W C 2.201 178.666 176.519 -0.090 0.000 1.231 114 W CA 0.888 58.097 57.345 -0.227 0.000 1.248 114 W CB -1.065 28.223 29.460 -0.287 0.000 1.117 114 W HN 0.223 nan 8.180 nan 0.000 0.568 115 A N 0.266 123.165 122.820 0.132 0.000 1.970 115 A HA -0.124 4.171 4.320 -0.040 0.000 0.216 115 A C 2.006 179.612 177.584 0.037 0.000 1.170 115 A CA 1.252 53.344 52.037 0.092 0.000 0.645 115 A CB -0.396 18.642 19.000 0.063 0.000 0.816 115 A HN 0.240 nan 8.150 nan 0.000 0.447 116 K N -0.284 120.116 120.400 0.001 0.000 2.097 116 K HA -0.064 4.232 4.320 -0.040 0.000 0.205 116 K C 1.913 178.514 176.600 0.002 0.000 1.050 116 K CA 1.350 57.631 56.287 -0.009 0.000 0.938 116 K CB -0.128 32.351 32.500 -0.035 0.000 0.718 116 K HN 0.323 nan 8.250 nan 0.000 0.442 117 R N 0.653 121.156 120.500 0.005 0.000 2.299 117 R HA 0.136 4.452 4.340 -0.040 0.000 0.197 117 R C 0.172 176.472 176.300 0.000 0.000 0.971 117 R CA 0.024 56.123 56.100 -0.001 0.000 1.030 117 R CB 0.253 30.541 30.300 -0.020 0.000 0.932 117 R HN 0.048 nan 8.270 nan 0.000 0.477 118 A N 1.572 124.399 122.820 0.013 0.000 2.444 118 A HA 0.559 4.855 4.320 -0.040 0.000 0.287 118 A C -0.230 177.359 177.584 0.009 0.000 1.195 118 A CA 0.108 52.151 52.037 0.010 0.000 0.858 118 A CB 0.066 19.081 19.000 0.026 0.000 1.117 118 A HN 0.276 nan 8.150 nan 0.000 0.521 119 A N 2.951 125.774 122.820 0.006 0.000 2.582 119 A HA 0.616 4.911 4.320 -0.040 0.000 0.297 119 A C -1.197 176.389 177.584 0.003 0.000 1.059 119 A CA -0.471 51.570 52.037 0.006 0.000 0.705 119 A CB 0.778 19.784 19.000 0.009 0.000 1.279 119 A HN 0.743 nan 8.150 nan 0.000 0.404 120 L N 2.722 123.942 121.223 -0.004 0.000 2.346 120 L HA 0.566 4.882 4.340 -0.040 0.000 0.276 120 L C -2.106 174.749 176.870 -0.024 0.000 1.006 120 L CA -1.928 52.899 54.840 -0.021 0.000 0.817 120 L CB 2.149 44.192 42.059 -0.027 0.000 1.272 120 L HN 0.551 nan 8.230 nan 0.000 0.421 121 P HA 0.150 nan 4.420 nan 0.000 0.278 121 P C 0.482 177.757 177.300 -0.041 0.000 1.238 121 P CA -0.299 62.799 63.100 -0.003 0.000 0.794 121 P CB 1.474 33.215 31.700 0.070 0.000 0.955 122 S N 1.413 117.128 115.700 0.025 0.000 2.380 122 S HA -0.254 4.192 4.470 -0.040 0.000 0.229 122 S C 1.723 176.326 174.600 0.007 0.000 1.043 122 S CA 2.102 60.311 58.200 0.016 0.000 1.038 122 S CB -0.957 62.265 63.200 0.037 0.000 0.872 122 S HN 0.781 nan 8.310 nan 0.000 0.456 123 H N -0.797 118.247 119.070 -0.043 0.000 2.389 123 H HA 0.067 4.598 4.556 -0.043 0.000 0.299 123 H C 1.863 177.152 175.328 -0.064 0.000 1.081 123 H CA 1.449 57.464 56.048 -0.054 0.000 1.345 123 H CB -0.534 29.197 29.762 -0.052 0.000 1.393 123 H HN 0.252 nan 8.280 nan 0.000 0.520 124 V N 0.994 120.486 119.914 -0.704 0.000 2.307 124 V HA -0.237 3.859 4.120 -0.040 0.000 0.245 124 V C 2.630 178.589 176.094 -0.225 0.000 1.045 124 V CA 1.453 63.466 62.300 -0.478 0.000 1.024 124 V CB -0.460 31.081 31.823 -0.470 0.000 0.651 124 V HN 0.395 nan 8.190 nan 0.000 0.449 125 V N -0.018 119.800 119.914 -0.160 0.000 2.324 125 V HA -0.321 3.775 4.120 -0.040 0.000 0.250 125 V C 2.578 178.610 176.094 -0.102 0.000 1.060 125 V CA 2.714 64.959 62.300 -0.092 0.000 1.042 125 V CB -1.133 30.654 31.823 -0.060 0.000 0.650 125 V HN 0.616 nan 8.190 nan 0.000 0.450 126 T N -0.161 114.328 114.554 -0.109 0.000 2.607 126 T HA -0.331 3.994 4.350 -0.040 0.000 0.267 126 T C 1.863 176.454 174.700 -0.181 0.000 1.049 126 T CA 2.366 64.400 62.100 -0.109 0.000 1.162 126 T CB -0.358 68.467 68.868 -0.071 0.000 0.863 126 T HN 0.439 nan 8.240 nan 0.000 0.424 127 M N 0.430 119.879 119.600 -0.251 0.000 2.108 127 M HA -0.106 4.350 4.480 -0.040 0.000 0.261 127 M C 2.069 177.935 176.300 -0.722 0.000 1.066 127 M CA 1.713 56.721 55.300 -0.487 0.000 1.107 127 M CB -0.371 31.981 32.600 -0.413 0.000 1.356 127 M HN 0.246 nan 8.290 nan 0.000 0.406 128 L N 0.127 121.139 121.223 -0.353 0.000 2.017 128 L HA -0.256 4.060 4.340 -0.040 0.000 0.208 128 L C 2.038 178.881 176.870 -0.046 0.000 1.073 128 L CA 1.404 56.190 54.840 -0.089 0.000 0.745 128 L CB -0.986 41.098 42.059 0.041 0.000 0.894 128 L HN 0.264 nan 8.230 nan 0.000 0.432 129 D N -0.036 120.315 120.400 -0.081 0.000 2.182 129 D HA -0.172 4.444 4.640 -0.040 0.000 0.201 129 D C 1.599 177.864 176.300 -0.057 0.000 0.986 129 D CA 1.244 55.214 54.000 -0.052 0.000 0.847 129 D CB -0.346 40.423 40.800 -0.050 0.000 0.942 129 D HN 0.379 nan 8.370 nan 0.000 0.467 130 N N -1.135 117.491 118.700 -0.124 0.000 2.336 130 N HA 0.040 4.756 4.740 -0.040 0.000 0.189 130 N C -0.259 175.247 175.510 -0.007 0.000 1.113 130 N CA -0.269 52.729 53.050 -0.086 0.000 0.858 130 N CB 0.259 38.669 38.487 -0.127 0.000 0.970 130 N HN -0.047 nan 8.380 nan 0.000 0.471 131 F N 1.803 121.744 119.950 -0.016 0.000 2.459 131 F HA 0.245 4.747 4.527 -0.041 0.000 0.346 131 F C -1.516 174.269 175.800 -0.024 0.000 1.128 131 F CA -2.824 55.168 58.000 -0.013 0.000 1.268 131 F CB 0.031 39.025 39.000 -0.010 0.000 1.161 131 F HN -0.030 nan 8.300 nan 0.000 0.583 132 P HA 0.143 nan 4.420 nan 0.000 0.277 132 P C 0.490 177.803 177.300 0.020 0.000 1.240 132 P CA -0.286 62.863 63.100 0.082 0.000 0.798 132 P CB 0.438 32.174 31.700 0.060 0.000 0.979 133 T N -2.550 111.996 114.554 -0.014 0.000 3.160 133 T HA -0.087 4.239 4.350 -0.040 0.000 0.257 133 T C 0.977 175.647 174.700 -0.049 0.000 1.147 133 T CA 0.576 62.641 62.100 -0.060 0.000 1.064 133 T CB -0.903 67.921 68.868 -0.074 0.000 0.949 133 T HN 0.461 nan 8.240 nan 0.000 0.526 134 N N 0.620 119.305 118.700 -0.025 0.000 2.280 134 N HA 0.081 4.797 4.740 -0.040 0.000 0.192 134 N C 0.183 175.683 175.510 -0.016 0.000 1.109 134 N CA -0.352 52.690 53.050 -0.012 0.000 0.855 134 N CB -0.310 38.179 38.487 0.003 0.000 0.974 134 N HN 0.380 nan 8.380 nan 0.000 0.482 135 L N 2.342 123.534 121.223 -0.053 0.000 2.315 135 L HA 0.238 4.554 4.340 -0.040 0.000 0.283 135 L C 0.116 176.942 176.870 -0.074 0.000 1.089 135 L CA -0.643 54.139 54.840 -0.097 0.000 0.833 135 L CB -0.190 41.714 42.059 -0.259 0.000 1.170 135 L HN 0.224 nan 8.230 nan 0.000 0.442 136 H N 6.713 125.728 119.070 -0.091 0.000 3.016 136 H HA 0.016 4.550 4.556 -0.037 0.000 0.345 136 H C -1.703 173.594 175.328 -0.052 0.000 1.066 136 H CA -0.103 55.919 56.048 -0.044 0.000 1.390 136 H CB 0.884 30.629 29.762 -0.028 0.000 1.344 136 H HN 0.562 nan 8.280 nan 0.000 0.605 137 P HA -0.224 nan 4.420 nan 0.000 0.216 137 P C 1.393 178.781 177.300 0.147 0.000 1.150 137 P CA 1.367 64.469 63.100 0.003 0.000 0.837 137 P CB 0.199 31.929 31.700 0.050 0.000 0.786 138 M N -1.254 118.593 119.600 0.412 0.000 2.254 138 M HA -0.048 4.408 4.480 -0.040 0.000 0.265 138 M C 2.057 178.399 176.300 0.070 0.000 1.066 138 M CA 1.489 56.900 55.300 0.184 0.000 1.123 138 M CB -1.624 31.042 32.600 0.109 0.000 1.388 138 M HN -0.093 nan 8.290 nan 0.000 0.425 139 S N 0.700 116.442 115.700 0.070 0.000 2.348 139 S HA -0.162 4.283 4.470 -0.040 0.000 0.221 139 S C 1.840 176.365 174.600 -0.126 0.000 1.033 139 S CA 1.179 59.348 58.200 -0.051 0.000 1.010 139 S CB -0.225 62.928 63.200 -0.078 0.000 0.891 139 S HN 0.539 nan 8.310 nan 0.000 0.442 140 Q N 0.360 120.044 119.800 -0.194 0.000 2.135 140 Q HA -0.131 4.185 4.340 -0.040 0.000 0.204 140 Q C 2.267 178.307 176.000 0.066 0.000 0.981 140 Q CA 1.150 56.814 55.803 -0.231 0.000 0.856 140 Q CB -0.456 28.166 28.738 -0.192 0.000 0.902 140 Q HN 0.396 nan 8.270 nan 0.000 0.425 141 L N 0.614 121.882 121.223 0.076 0.000 2.005 141 L HA -0.153 4.162 4.340 -0.040 0.000 0.207 141 L C 2.469 179.406 176.870 0.111 0.000 1.072 141 L CA 2.100 57.010 54.840 0.116 0.000 0.744 141 L CB -0.906 41.212 42.059 0.098 0.000 0.895 141 L HN 0.102 nan 8.230 nan 0.000 0.433 142 S N -0.633 115.101 115.700 0.057 0.000 2.353 142 S HA -0.221 4.225 4.470 -0.040 0.000 0.222 142 S C 2.167 176.821 174.600 0.089 0.000 1.035 142 S CA 1.500 59.725 58.200 0.042 0.000 1.025 142 S CB -0.666 62.526 63.200 -0.013 0.000 0.902 142 S HN 0.683 nan 8.310 nan 0.000 0.440 143 A N 1.242 124.123 122.820 0.101 0.000 1.940 143 A HA 0.120 4.415 4.320 -0.040 0.000 0.219 143 A C 2.430 180.129 177.584 0.191 0.000 1.176 143 A CA 2.008 54.145 52.037 0.167 0.000 0.631 143 A CB -1.311 17.845 19.000 0.260 0.000 0.814 143 A HN 0.774 nan 8.150 nan 0.000 0.446 144 A N -0.294 122.652 122.820 0.210 0.000 1.898 144 A HA -0.041 4.254 4.320 -0.040 0.000 0.216 144 A C 2.070 179.730 177.584 0.127 0.000 1.181 144 A CA 1.571 53.702 52.037 0.156 0.000 0.620 144 A CB -0.536 18.561 19.000 0.161 0.000 0.819 144 A HN 0.467 nan 8.150 nan 0.000 0.442 145 I N -0.661 120.012 120.570 0.173 0.000 2.286 145 I HA -0.176 3.970 4.170 -0.040 0.000 0.245 145 I C 2.563 178.813 176.117 0.221 0.000 1.104 145 I CA 1.635 63.079 61.300 0.240 0.000 1.397 145 I CB -0.512 37.689 38.000 0.335 0.000 1.072 145 I HN 0.201 nan 8.210 nan 0.000 0.417 146 T N 0.654 115.309 114.554 0.168 0.000 2.699 146 T HA -0.223 4.103 4.350 -0.040 0.000 0.268 146 T C 1.964 176.725 174.700 0.101 0.000 1.036 146 T CA 1.615 63.796 62.100 0.136 0.000 1.147 146 T CB -0.361 68.570 68.868 0.105 0.000 0.862 146 T HN 0.482 nan 8.240 nan 0.000 0.446 147 A N 0.652 123.530 122.820 0.097 0.000 2.121 147 A HA 0.153 4.448 4.320 -0.040 0.000 0.218 147 A C 2.069 179.701 177.584 0.081 0.000 1.154 147 A CA 0.768 52.866 52.037 0.102 0.000 0.679 147 A CB -0.626 18.427 19.000 0.089 0.000 0.795 147 A HN 0.512 nan 8.150 nan 0.000 0.458 148 L N -0.054 121.149 121.223 -0.034 0.000 2.610 148 L HA -0.082 4.234 4.340 -0.040 0.000 0.232 148 L C 2.080 178.618 176.870 -0.554 0.000 1.149 148 L CA 0.909 55.607 54.840 -0.237 0.000 0.872 148 L CB -0.543 41.366 42.059 -0.251 0.000 0.992 148 L HN 0.747 nan 8.230 nan 0.000 0.447 149 N N -0.674 117.839 118.700 -0.311 0.000 2.453 149 N HA -0.190 4.526 4.740 -0.040 0.000 0.183 149 N C 1.812 177.209 175.510 -0.189 0.000 1.041 149 N CA 0.944 53.821 53.050 -0.289 0.000 0.900 149 N CB 0.038 38.536 38.487 0.019 0.000 0.961 149 N HN 0.229 nan 8.380 nan 0.000 0.443 150 S N -0.563 115.059 115.700 -0.130 0.000 2.500 150 S HA -0.076 4.370 4.470 -0.040 0.000 0.239 150 S C 1.171 175.708 174.600 -0.105 0.000 0.989 150 S CA 0.662 58.802 58.200 -0.100 0.000 0.951 150 S CB -0.071 63.047 63.200 -0.137 0.000 0.759 150 S HN 0.408 nan 8.310 nan 0.000 0.523 151 E N 1.171 121.264 120.200 -0.178 0.000 2.481 151 E HA 0.211 4.537 4.350 -0.040 0.000 0.198 151 E C 0.123 176.684 176.600 -0.064 0.000 1.027 151 E CA -0.091 56.232 56.400 -0.128 0.000 0.900 151 E CB 0.393 29.997 29.700 -0.159 0.000 0.993 151 E HN 0.441 nan 8.360 nan 0.000 0.482 152 S N 1.908 117.573 115.700 -0.058 0.000 2.544 152 S HA -0.002 4.444 4.470 -0.040 0.000 0.290 152 S C 1.048 175.734 174.600 0.143 0.000 1.276 152 S CA -0.237 58.055 58.200 0.154 0.000 1.075 152 S CB 0.236 63.561 63.200 0.208 0.000 0.849 152 S HN 0.092 nan 8.310 nan 0.000 0.494 153 N N 3.654 122.468 118.700 0.191 0.000 2.376 153 N HA -0.005 4.711 4.740 -0.040 0.000 0.177 153 N C 1.050 176.647 175.510 0.145 0.000 1.024 153 N CA 0.673 53.804 53.050 0.135 0.000 0.893 153 N CB -0.330 38.235 38.487 0.130 0.000 0.980 153 N HN 0.748 nan 8.380 nan 0.000 0.439 154 F N 1.593 121.590 119.950 0.079 0.000 2.270 154 F HA 0.197 4.700 4.527 -0.039 0.000 0.295 154 F C 2.097 177.943 175.800 0.076 0.000 1.087 154 F CA 0.658 58.696 58.000 0.063 0.000 1.365 154 F CB -0.193 38.826 39.000 0.031 0.000 1.056 154 F HN -0.019 nan 8.300 nan 0.000 0.506 155 A N 0.899 123.741 122.820 0.036 0.000 1.933 155 A HA -0.198 4.097 4.320 -0.040 0.000 0.218 155 A C 2.353 179.906 177.584 -0.052 0.000 1.175 155 A CA 1.810 53.833 52.037 -0.023 0.000 0.628 155 A CB -0.828 18.212 19.000 0.066 0.000 0.814 155 A HN 0.496 nan 8.150 nan 0.000 0.444 156 R N -0.471 120.011 120.500 -0.030 0.000 2.062 156 R HA 0.025 4.341 4.340 -0.040 0.000 0.229 156 R C 2.270 178.532 176.300 -0.063 0.000 1.128 156 R CA 1.408 57.490 56.100 -0.030 0.000 0.960 156 R CB -0.450 29.845 30.300 -0.009 0.000 0.855 156 R HN 0.367 nan 8.270 nan 0.000 0.432 157 A N 0.174 122.937 122.820 -0.095 0.000 1.902 157 A HA -0.215 4.081 4.320 -0.040 0.000 0.217 157 A C 2.022 179.513 177.584 -0.156 0.000 1.181 157 A CA 1.364 53.336 52.037 -0.110 0.000 0.623 157 A CB -0.965 17.987 19.000 -0.081 0.000 0.818 157 A HN 0.608 nan 8.150 nan 0.000 0.443 158 Y N 0.568 120.637 120.300 -0.384 0.000 2.049 158 Y HA -0.196 4.336 4.550 -0.030 0.000 0.277 158 Y C 2.735 178.535 175.900 -0.167 0.000 1.143 158 Y CA 1.887 59.775 58.100 -0.353 0.000 1.115 158 Y CB -0.623 37.496 38.460 -0.567 0.000 0.975 158 Y HN 0.312 nan 8.280 nan 0.000 0.487 159 A N 0.197 123.030 122.820 0.021 0.000 2.032 159 A HA -0.250 4.045 4.320 -0.040 0.000 0.221 159 A C 1.946 179.478 177.584 -0.087 0.000 1.165 159 A CA 2.098 54.129 52.037 -0.010 0.000 0.645 159 A CB -0.723 18.287 19.000 0.018 0.000 0.807 159 A HN 0.727 nan 8.150 nan 0.000 0.453 160 E N -1.869 118.268 120.200 -0.105 0.000 2.427 160 E HA 0.204 4.530 4.350 -0.040 0.000 0.196 160 E C 1.131 177.651 176.600 -0.133 0.000 1.028 160 E CA 0.360 56.701 56.400 -0.098 0.000 0.864 160 E CB -0.110 29.547 29.700 -0.072 0.000 0.813 160 E HN 0.812 nan 8.360 nan 0.000 0.514 161 G N 2.236 110.904 108.800 -0.220 0.000 2.131 161 G HA2 -0.247 3.689 3.960 -0.040 0.000 0.201 161 G HA3 -0.247 3.689 3.960 -0.040 0.000 0.201 161 G C 0.351 175.144 174.900 -0.179 0.000 1.000 161 G CA 0.111 45.069 45.100 -0.237 0.000 0.680 161 G HN 0.287 nan 8.290 nan 0.000 0.514 162 I N -0.972 119.510 120.570 -0.148 0.000 2.872 162 I HA 0.433 4.579 4.170 -0.040 0.000 0.291 162 I C 1.154 177.215 176.117 -0.093 0.000 1.216 162 I CA -1.058 60.191 61.300 -0.085 0.000 1.424 162 I CB 0.332 38.312 38.000 -0.034 0.000 1.351 162 I HN 0.039 nan 8.210 nan 0.000 0.592 163 L N 6.506 127.665 121.223 -0.108 0.000 2.525 163 L HA 0.012 4.328 4.340 -0.040 0.000 0.278 163 L C 1.843 178.535 176.870 -0.296 0.000 1.218 163 L CA 0.440 55.194 54.840 -0.143 0.000 0.878 163 L CB 0.179 42.174 42.059 -0.106 0.000 1.127 163 L HN 0.954 nan 8.230 nan 0.000 0.492 164 R N 1.787 122.050 120.500 -0.395 0.000 2.200 164 R HA -0.167 4.149 4.340 -0.040 0.000 0.234 164 R C 1.256 177.188 176.300 -0.614 0.000 1.127 164 R CA 1.558 57.129 56.100 -0.882 0.000 0.989 164 R CB -1.195 28.790 30.300 -0.525 0.000 0.869 164 R HN 0.825 nan 8.270 nan 0.000 0.459 165 T N -0.835 113.562 114.554 -0.262 0.000 2.929 165 T HA -0.039 4.286 4.350 -0.040 0.000 0.271 165 T C 1.552 176.227 174.700 -0.042 0.000 1.085 165 T CA 0.905 62.948 62.100 -0.096 0.000 1.125 165 T CB -0.037 68.814 68.868 -0.029 0.000 0.874 165 T HN 0.269 nan 8.240 nan 0.000 0.494 166 K N -0.356 119.963 120.400 -0.135 0.000 2.404 166 K HA 0.128 4.424 4.320 -0.040 0.000 0.194 166 K C 1.212 177.770 176.600 -0.069 0.000 1.023 166 K CA -0.142 56.055 56.287 -0.150 0.000 1.094 166 K CB -0.066 32.354 32.500 -0.132 0.000 0.841 166 K HN 0.380 nan 8.250 nan 0.000 0.523 167 Y N 1.624 121.972 120.300 0.080 0.000 2.053 167 Y HA -0.329 4.200 4.550 -0.034 0.000 0.277 167 Y C 2.302 178.245 175.900 0.071 0.000 1.159 167 Y CA 1.077 59.321 58.100 0.240 0.000 1.125 167 Y CB -1.366 37.302 38.460 0.347 0.000 0.969 167 Y HN 0.369 nan 8.280 nan 0.000 0.492 168 W N 1.663 123.068 121.300 0.174 0.000 2.292 168 W HA -0.287 4.347 4.660 -0.044 0.000 0.304 168 W C 1.220 177.763 176.519 0.040 0.000 1.228 168 W CA 1.791 59.145 57.345 0.014 0.000 1.241 168 W CB -0.931 28.453 29.460 -0.128 0.000 1.142 168 W HN 0.286 nan 8.180 nan 0.000 0.520 169 E N 0.517 119.996 120.200 -1.203 0.000 2.110 169 E HA -0.214 4.112 4.350 -0.040 0.000 0.193 169 E C 2.151 178.583 176.600 -0.281 0.000 0.988 169 E CA 1.916 57.626 56.400 -1.150 0.000 0.804 169 E CB -0.365 28.635 29.700 -1.167 0.000 0.745 169 E HN 0.268 nan 8.360 nan 0.000 0.458 170 M N -0.233 119.350 119.600 -0.027 0.000 2.435 170 M HA -0.041 4.415 4.480 -0.040 0.000 0.265 170 M C 2.091 178.510 176.300 0.198 0.000 1.104 170 M CA 0.562 55.959 55.300 0.163 0.000 1.140 170 M CB 0.318 33.110 32.600 0.320 0.000 1.372 170 M HN -0.070 nan 8.290 nan 0.000 0.456 171 V N -0.633 119.362 119.914 0.135 0.000 2.295 171 V HA -0.297 3.799 4.120 -0.040 0.000 0.246 171 V C 2.188 178.337 176.094 0.092 0.000 1.049 171 V CA 2.016 64.328 62.300 0.019 0.000 1.024 171 V CB -0.777 30.996 31.823 -0.082 0.000 0.648 171 V HN 0.536 nan 8.190 nan 0.000 0.447 172 Y N 1.189 121.516 120.300 0.045 0.000 2.128 172 Y HA -0.239 4.287 4.550 -0.040 0.000 0.284 172 Y C 2.603 178.544 175.900 0.069 0.000 1.154 172 Y CA 2.081 60.239 58.100 0.095 0.000 1.149 172 Y CB -0.123 38.451 38.460 0.189 0.000 0.976 172 Y HN 0.268 nan 8.280 nan 0.000 0.505 173 E N 0.476 120.762 120.200 0.144 0.000 2.038 173 E HA -0.244 4.082 4.350 -0.040 0.000 0.195 173 E C 2.506 179.070 176.600 -0.061 0.000 1.000 173 E CA 1.508 57.925 56.400 0.028 0.000 0.803 173 E CB -0.940 28.841 29.700 0.135 0.000 0.750 173 E HN 0.623 nan 8.360 nan 0.000 0.448 174 S N 1.644 117.342 115.700 -0.003 0.000 2.380 174 S HA -0.256 4.190 4.470 -0.040 0.000 0.229 174 S C 2.304 176.743 174.600 -0.268 0.000 1.050 174 S CA 2.146 60.311 58.200 -0.058 0.000 1.100 174 S CB -0.551 62.742 63.200 0.155 0.000 0.984 174 S HN 0.297 nan 8.310 nan 0.000 0.434 175 A N 1.965 124.638 122.820 -0.245 0.000 1.902 175 A HA 0.032 4.328 4.320 -0.040 0.000 0.217 175 A C 2.503 179.859 177.584 -0.379 0.000 1.181 175 A CA 1.919 53.775 52.037 -0.301 0.000 0.623 175 A CB -0.697 18.213 19.000 -0.151 0.000 0.818 175 A HN 0.615 nan 8.150 nan 0.000 0.443 176 M N -0.392 118.986 119.600 -0.369 0.000 2.200 176 M HA -0.099 4.357 4.480 -0.040 0.000 0.265 176 M C 1.328 177.431 176.300 -0.328 0.000 1.066 176 M CA 1.313 56.400 55.300 -0.355 0.000 1.127 176 M CB -1.321 31.083 32.600 -0.326 0.000 1.379 176 M HN 0.308 nan 8.290 nan 0.000 0.420 177 D N 0.753 121.015 120.400 -0.231 0.000 2.144 177 D HA -0.120 4.496 4.640 -0.040 0.000 0.199 177 D C 1.973 178.158 176.300 -0.193 0.000 0.984 177 D CA 0.839 54.755 54.000 -0.140 0.000 0.834 177 D CB -0.256 40.540 40.800 -0.006 0.000 0.955 177 D HN 0.164 nan 8.370 nan 0.000 0.465 178 L N 0.654 121.673 121.223 -0.340 0.000 2.005 178 L HA -0.044 4.272 4.340 -0.040 0.000 0.207 178 L C 2.089 178.687 176.870 -0.454 0.000 1.072 178 L CA 1.338 55.926 54.840 -0.419 0.000 0.744 178 L CB -0.769 40.875 42.059 -0.691 0.000 0.895 178 L HN -0.027 nan 8.230 nan 0.000 0.433 179 I N -0.110 120.071 120.570 -0.649 0.000 2.163 179 I HA -0.326 3.820 4.170 -0.040 0.000 0.243 179 I C 2.612 178.312 176.117 -0.694 0.000 1.085 179 I CA 1.430 62.210 61.300 -0.866 0.000 1.347 179 I CB -0.674 36.402 38.000 -1.539 0.000 1.044 179 I HN 0.359 nan 8.210 nan 0.000 0.408 180 A N 0.580 122.992 122.820 -0.680 0.000 1.908 180 A HA -0.259 4.037 4.320 -0.040 0.000 0.218 180 A C 2.295 179.810 177.584 -0.116 0.000 1.181 180 A CA 1.939 53.782 52.037 -0.323 0.000 0.627 180 A CB -0.469 18.404 19.000 -0.211 0.000 0.818 180 A HN 0.397 nan 8.150 nan 0.000 0.445 181 K N -0.622 119.697 120.400 -0.135 0.000 2.186 181 K HA 0.183 4.479 4.320 -0.040 0.000 0.202 181 K C 1.780 178.333 176.600 -0.079 0.000 1.052 181 K CA 0.584 56.833 56.287 -0.063 0.000 0.965 181 K CB -0.290 32.206 32.500 -0.005 0.000 0.746 181 K HN 0.407 nan 8.250 nan 0.000 0.457 182 L N 1.465 122.612 121.223 -0.125 0.000 1.991 182 L HA -0.240 4.076 4.340 -0.040 0.000 0.221 182 L C -0.788 175.945 176.870 -0.229 0.000 1.079 182 L CA 1.886 56.645 54.840 -0.134 0.000 0.778 182 L CB -1.331 40.637 42.059 -0.153 0.000 0.893 182 L HN 0.156 nan 8.230 nan 0.000 0.437 183 P HA -0.124 nan 4.420 nan 0.000 0.218 183 P C 1.725 178.909 177.300 -0.194 0.000 1.148 183 P CA 1.446 64.111 63.100 -0.724 0.000 0.822 183 P CB -0.263 30.745 31.700 -1.153 0.000 0.784 184 C N -0.741 118.503 119.300 -0.093 0.000 2.432 184 C HA -0.076 4.360 4.460 -0.040 0.000 0.277 184 C C 2.918 177.942 174.990 0.057 0.000 1.249 184 C CA 0.638 59.662 59.018 0.010 0.000 1.725 184 C CB -1.583 26.157 27.740 0.000 0.000 2.028 184 C HN 0.103 nan 8.230 nan 0.000 0.477 185 V N 1.672 121.611 119.914 0.042 0.000 2.255 185 V HA -0.244 3.852 4.120 -0.040 0.000 0.247 185 V C 2.763 178.953 176.094 0.160 0.000 1.051 185 V CA 2.388 64.741 62.300 0.087 0.000 1.018 185 V CB -1.430 30.443 31.823 0.083 0.000 0.641 185 V HN 0.608 nan 8.190 nan 0.000 0.445 186 A N 0.024 122.946 122.820 0.171 0.000 1.877 186 A HA -0.141 4.154 4.320 -0.040 0.000 0.216 186 A C 2.424 180.310 177.584 0.503 0.000 1.186 186 A CA 2.303 54.544 52.037 0.340 0.000 0.620 186 A CB -0.925 18.267 19.000 0.320 0.000 0.822 186 A HN 0.601 nan 8.150 nan 0.000 0.443 187 A N -0.684 122.417 122.820 0.468 0.000 1.933 187 A HA -0.157 4.139 4.320 -0.040 0.000 0.218 187 A C 2.139 179.883 177.584 0.267 0.000 1.175 187 A CA 1.895 54.162 52.037 0.384 0.000 0.628 187 A CB -0.426 18.771 19.000 0.329 0.000 0.814 187 A HN 0.523 nan 8.150 nan 0.000 0.444 188 K N -0.410 120.111 120.400 0.202 0.000 2.097 188 K HA -0.063 4.233 4.320 -0.040 0.000 0.206 188 K C 1.775 178.454 176.600 0.131 0.000 1.049 188 K CA 1.321 57.689 56.287 0.135 0.000 0.933 188 K CB -0.278 32.278 32.500 0.094 0.000 0.717 188 K HN 0.564 nan 8.250 nan 0.000 0.442 189 I N -0.091 120.597 120.570 0.195 0.000 2.179 189 I HA -0.298 3.847 4.170 -0.040 0.000 0.242 189 I C 2.217 178.378 176.117 0.073 0.000 1.088 189 I CA 1.175 62.581 61.300 0.177 0.000 1.357 189 I CB -0.341 37.835 38.000 0.293 0.000 1.051 189 I HN 0.188 nan 8.210 nan 0.000 0.409 190 Y N 1.600 121.912 120.300 0.021 0.000 2.145 190 Y HA -0.299 4.226 4.550 -0.042 0.000 0.286 190 Y C 2.721 178.544 175.900 -0.130 0.000 1.145 190 Y CA 1.717 59.706 58.100 -0.185 0.000 1.148 190 Y CB -0.175 38.105 38.460 -0.299 0.000 0.981 190 Y HN -0.069 nan 8.280 nan 0.000 0.507 191 R N 0.511 121.042 120.500 0.052 0.000 2.066 191 R HA -0.117 4.198 4.340 -0.040 0.000 0.232 191 R C 2.011 178.248 176.300 -0.106 0.000 1.131 191 R CA 2.123 58.229 56.100 0.008 0.000 0.955 191 R CB -0.659 29.689 30.300 0.080 0.000 0.851 191 R HN 0.522 nan 8.270 nan 0.000 0.432 192 N N -0.817 117.821 118.700 -0.103 0.000 2.188 192 N HA -0.134 4.581 4.740 -0.040 0.000 0.184 192 N C 0.994 176.360 175.510 -0.240 0.000 1.018 192 N CA 0.698 53.674 53.050 -0.122 0.000 0.858 192 N CB 0.002 38.451 38.487 -0.063 0.000 0.989 192 N HN 0.036 nan 8.380 nan 0.000 0.426 193 L N -0.615 120.342 121.223 -0.443 0.000 2.202 193 L HA 0.029 4.345 4.340 -0.040 0.000 0.205 193 L C 0.776 177.086 176.870 -0.933 0.000 1.083 193 L CA 1.562 55.938 54.840 -0.773 0.000 0.790 193 L CB -0.333 41.012 42.059 -1.189 0.000 0.942 193 L HN 0.204 nan 8.230 nan 0.000 0.452 194 Y N -1.713 118.351 120.300 -0.393 0.000 2.444 194 Y HA 0.306 4.830 4.550 -0.042 0.000 0.252 194 Y C 0.960 176.679 175.900 -0.302 0.000 1.091 194 Y CA -0.382 57.450 58.100 -0.445 0.000 1.276 194 Y CB 0.230 38.197 38.460 -0.822 0.000 1.170 194 Y HN -0.097 nan 8.280 nan 0.000 0.517 195 R N 0.731 121.139 120.500 -0.154 0.000 2.776 195 R HA 0.479 4.795 4.340 -0.040 0.000 0.391 195 R C -0.065 176.192 176.300 -0.072 0.000 1.116 195 R CA -0.598 55.453 56.100 -0.082 0.000 1.056 195 R CB -0.251 30.024 30.300 -0.041 0.000 1.369 195 R HN 0.083 nan 8.270 nan 0.000 0.590 196 A N 0.406 123.174 122.820 -0.087 0.000 2.583 196 A HA 0.321 4.617 4.320 -0.040 0.000 0.249 196 A C 1.426 178.982 177.584 -0.047 0.000 1.035 196 A CA 1.535 53.530 52.037 -0.070 0.000 0.777 196 A CB -0.329 18.628 19.000 -0.073 0.000 0.942 196 A HN 0.789 nan 8.150 nan 0.000 0.516 197 G N 1.360 110.136 108.800 -0.039 0.000 2.213 197 G HA2 -0.143 3.793 3.960 -0.040 0.000 0.226 197 G HA3 -0.143 3.793 3.960 -0.040 0.000 0.226 197 G C 0.689 175.574 174.900 -0.024 0.000 0.992 197 G CA 0.788 45.871 45.100 -0.029 0.000 0.632 197 G HN 2.194 nan 8.290 nan 0.000 0.511 198 S N -0.396 115.289 115.700 -0.024 0.000 2.694 198 S HA 0.848 5.294 4.470 -0.040 0.000 0.278 198 S C 0.187 174.782 174.600 -0.008 0.000 1.152 198 S CA 0.706 58.896 58.200 -0.017 0.000 1.010 198 S CB 2.015 65.203 63.200 -0.020 0.000 1.104 198 S HN 1.956 nan 8.310 nan 0.000 0.547 199 S N -0.937 114.763 115.700 0.000 0.000 2.595 199 S HA 0.420 4.865 4.470 -0.040 0.000 0.281 199 S C 0.840 175.453 174.600 0.021 0.000 1.117 199 S CA -0.550 57.656 58.200 0.010 0.000 0.873 199 S CB 0.842 64.046 63.200 0.005 0.000 1.108 199 S HN 1.134 nan 8.310 nan 0.000 0.477 200 I N 0.603 121.192 120.570 0.032 0.000 2.676 200 I HA 0.404 4.549 4.170 -0.040 0.000 0.259 200 I C 1.267 177.405 176.117 0.035 0.000 1.194 200 I CA 0.675 62.003 61.300 0.047 0.000 1.473 200 I CB -1.346 36.696 38.000 0.069 0.000 1.096 200 I HN 1.125 nan 8.210 nan 0.000 0.443 201 G N 1.160 109.973 108.800 0.023 0.000 2.693 201 G HA2 0.020 3.956 3.960 -0.040 0.000 0.226 201 G HA3 0.020 3.956 3.960 -0.040 0.000 0.226 201 G C -0.405 174.505 174.900 0.018 0.000 1.354 201 G CA -0.187 44.923 45.100 0.016 0.000 0.873 201 G HN 1.065 nan 8.290 nan 0.000 0.562 202 A N -1.083 121.744 122.820 0.012 0.000 2.350 202 A HA 0.832 5.128 4.320 -0.040 0.000 0.318 202 A C 0.232 177.821 177.584 0.008 0.000 1.132 202 A CA -0.534 51.509 52.037 0.011 0.000 0.811 202 A CB 1.155 20.159 19.000 0.007 0.000 1.313 202 A HN 1.206 nan 8.150 nan 0.000 0.454 203 I N 1.200 121.776 120.570 0.011 0.000 2.529 203 I HA 0.113 4.259 4.170 -0.040 0.000 0.284 203 I C -0.518 175.600 176.117 0.001 0.000 1.082 203 I CA 0.086 61.393 61.300 0.011 0.000 1.406 203 I CB 0.980 38.995 38.000 0.026 0.000 1.405 203 I HN 0.590 nan 8.210 nan 0.000 0.548 204 D N 4.499 124.892 120.400 -0.012 0.000 2.427 204 D HA 0.139 4.754 4.640 -0.040 0.000 0.226 204 D C 1.015 177.307 176.300 -0.013 0.000 1.076 204 D CA -0.407 53.578 54.000 -0.024 0.000 0.849 204 D CB 1.324 42.088 40.800 -0.061 0.000 1.052 204 D HN 0.511 nan 8.370 nan 0.000 0.515 205 S N 3.415 119.113 115.700 -0.004 0.000 2.423 205 S HA -0.266 4.180 4.470 -0.040 0.000 0.238 205 S C 1.366 175.964 174.600 -0.003 0.000 1.028 205 S CA 1.118 59.317 58.200 -0.000 0.000 1.000 205 S CB -0.097 63.101 63.200 -0.003 0.000 0.797 205 S HN 0.449 nan 8.310 nan 0.000 0.487 206 K N 0.721 121.114 120.400 -0.011 0.000 2.400 206 K HA 0.341 4.637 4.320 -0.040 0.000 0.194 206 K C 0.413 177.010 176.600 -0.005 0.000 1.033 206 K CA 0.110 56.393 56.287 -0.006 0.000 1.021 206 K CB -0.136 32.362 32.500 -0.004 0.000 0.808 206 K HN 0.384 nan 8.250 nan 0.000 0.505 207 L N 1.571 122.779 121.223 -0.025 0.000 2.431 207 L HA 0.201 4.517 4.340 -0.040 0.000 0.260 207 L C 0.367 177.276 176.870 0.065 0.000 1.098 207 L CA -1.120 53.710 54.840 -0.018 0.000 0.800 207 L CB 0.428 42.368 42.059 -0.198 0.000 1.210 207 L HN 0.207 nan 8.230 nan 0.000 0.465 208 D N -1.100 119.377 120.400 0.128 0.000 2.304 208 D HA -0.071 4.545 4.640 -0.040 0.000 0.247 208 D C 0.608 177.077 176.300 0.282 0.000 1.089 208 D CA -0.569 53.545 54.000 0.190 0.000 0.910 208 D CB 1.310 42.219 40.800 0.183 0.000 1.199 208 D HN 0.619 nan 8.370 nan 0.000 0.426 209 W N 2.466 123.847 121.300 0.134 0.000 2.275 209 W HA -0.311 4.322 4.660 -0.045 0.000 0.321 209 W C 2.291 178.917 176.519 0.179 0.000 1.269 209 W CA 2.354 59.808 57.345 0.182 0.000 1.274 209 W CB -0.676 28.981 29.460 0.329 0.000 1.141 209 W HN 0.427 nan 8.180 nan 0.000 0.493 210 S N -2.071 113.759 115.700 0.217 0.000 2.356 210 S HA -0.301 4.145 4.470 -0.040 0.000 0.223 210 S C 1.699 176.368 174.600 0.115 0.000 1.032 210 S CA 1.586 59.833 58.200 0.078 0.000 1.005 210 S CB -0.967 62.295 63.200 0.104 0.000 0.867 210 S HN 0.568 nan 8.310 nan 0.000 0.449 211 H N 0.900 119.992 119.070 0.036 0.000 2.387 211 H HA 0.000 4.532 4.556 -0.041 0.000 0.299 211 H C 1.896 177.251 175.328 0.045 0.000 1.090 211 H CA 1.298 57.364 56.048 0.031 0.000 1.332 211 H CB -0.039 29.748 29.762 0.043 0.000 1.386 211 H HN 0.394 nan 8.280 nan 0.000 0.516 212 N N -0.414 118.357 118.700 0.118 0.000 2.309 212 N HA -0.136 4.580 4.740 -0.040 0.000 0.182 212 N C 1.448 177.026 175.510 0.113 0.000 1.018 212 N CA 0.546 53.623 53.050 0.045 0.000 0.876 212 N CB -0.045 38.455 38.487 0.022 0.000 0.972 212 N HN 0.211 nan 8.380 nan 0.000 0.434 213 F N 2.107 121.974 119.950 -0.139 0.000 2.084 213 F HA -0.151 4.352 4.527 -0.040 0.000 0.296 213 F C 2.545 178.314 175.800 -0.051 0.000 1.111 213 F CA 1.512 59.402 58.000 -0.184 0.000 1.224 213 F CB -1.224 37.556 39.000 -0.368 0.000 0.991 213 F HN 0.068 nan 8.300 nan 0.000 0.471 214 T N -1.636 112.936 114.554 0.030 0.000 2.720 214 T HA -0.248 4.078 4.350 -0.040 0.000 0.268 214 T C 1.858 176.645 174.700 0.145 0.000 1.037 214 T CA 1.815 63.951 62.100 0.059 0.000 1.144 214 T CB -1.155 67.785 68.868 0.119 0.000 0.864 214 T HN 0.425 nan 8.240 nan 0.000 0.444 215 N N 1.093 119.890 118.700 0.162 0.000 2.058 215 N HA -0.006 4.710 4.740 -0.040 0.000 0.191 215 N C 2.093 177.647 175.510 0.074 0.000 1.037 215 N CA 1.496 54.615 53.050 0.116 0.000 0.848 215 N CB -0.321 38.216 38.487 0.083 0.000 1.021 215 N HN 0.352 nan 8.380 nan 0.000 0.422 216 M N 0.596 120.251 119.600 0.092 0.000 2.358 216 M HA -0.105 4.351 4.480 -0.040 0.000 0.264 216 M C 1.638 177.984 176.300 0.077 0.000 1.064 216 M CA 1.118 56.476 55.300 0.096 0.000 1.093 216 M CB -0.143 32.550 32.600 0.156 0.000 1.401 216 M HN 0.211 nan 8.290 nan 0.000 0.440 217 L N -1.027 120.210 121.223 0.024 0.000 2.446 217 L HA 0.108 4.423 4.340 -0.040 0.000 0.219 217 L C 1.444 178.294 176.870 -0.032 0.000 1.116 217 L CA 0.518 55.325 54.840 -0.055 0.000 0.844 217 L CB -0.195 41.729 42.059 -0.226 0.000 0.970 217 L HN 0.578 nan 8.230 nan 0.000 0.457 218 G N -1.182 107.598 108.800 -0.033 0.000 2.141 218 G HA2 -0.291 3.645 3.960 -0.040 0.000 0.231 218 G HA3 -0.291 3.645 3.960 -0.040 0.000 0.231 218 G C -0.155 174.531 174.900 -0.356 0.000 0.984 218 G CA -0.531 44.465 45.100 -0.173 0.000 0.660 218 G HN 0.209 nan 8.290 nan 0.000 0.525 219 Y N 0.894 121.125 120.300 -0.116 0.000 2.313 219 Y HA 0.468 4.994 4.550 -0.040 0.000 0.332 219 Y C 1.895 177.775 175.900 -0.033 0.000 1.071 219 Y CA 0.569 58.572 58.100 -0.163 0.000 1.169 219 Y CB 1.748 40.000 38.460 -0.346 0.000 1.192 219 Y HN 0.210 nan 8.280 nan 0.000 0.487 220 T N -2.586 112.013 114.554 0.074 0.000 3.015 220 T HA -0.001 4.325 4.350 -0.040 0.000 0.250 220 T C 0.389 175.146 174.700 0.094 0.000 1.057 220 T CA -0.144 62.002 62.100 0.077 0.000 1.066 220 T CB -0.068 68.817 68.868 0.028 0.000 0.959 220 T HN 0.542 nan 8.240 nan 0.000 0.488 221 D N 1.836 122.310 120.400 0.124 0.000 2.502 221 D HA 0.194 4.810 4.640 -0.040 0.000 0.249 221 D C 1.486 177.845 176.300 0.099 0.000 1.188 221 D CA 0.514 54.595 54.000 0.135 0.000 0.890 221 D CB 1.257 42.182 40.800 0.208 0.000 1.140 221 D HN 0.331 nan 8.370 nan 0.000 0.505 222 A N 4.533 127.384 122.820 0.051 0.000 1.917 222 A HA -0.264 4.032 4.320 -0.040 0.000 0.219 222 A C 1.930 179.483 177.584 -0.051 0.000 1.182 222 A CA 1.458 53.487 52.037 -0.013 0.000 0.633 222 A CB -0.353 18.648 19.000 0.001 0.000 0.819 222 A HN 0.579 nan 8.150 nan 0.000 0.448 223 Q N -1.768 118.024 119.800 -0.014 0.000 2.297 223 Q HA -0.011 4.305 4.340 -0.040 0.000 0.204 223 Q C 1.572 177.381 176.000 -0.319 0.000 0.962 223 Q CA 0.943 56.689 55.803 -0.095 0.000 0.879 223 Q CB -0.567 28.200 28.738 0.048 0.000 0.947 223 Q HN 0.650 nan 8.270 nan 0.000 0.462 224 F N 0.295 119.926 119.950 -0.531 0.000 2.171 224 F HA -0.173 4.329 4.527 -0.041 0.000 0.300 224 F C 1.818 177.341 175.800 -0.462 0.000 1.090 224 F CA 1.839 59.393 58.000 -0.743 0.000 1.293 224 F CB -0.467 38.237 39.000 -0.493 0.000 1.013 224 F HN 0.030 nan 8.300 nan 0.000 0.486 225 T N 0.111 114.448 114.554 -0.363 0.000 2.759 225 T HA -0.178 4.148 4.350 -0.040 0.000 0.269 225 T C 1.801 176.299 174.700 -0.337 0.000 1.042 225 T CA 1.557 63.439 62.100 -0.363 0.000 1.140 225 T CB -0.263 68.424 68.868 -0.301 0.000 0.864 225 T HN 0.304 nan 8.240 nan 0.000 0.455 226 E N 0.727 120.765 120.200 -0.270 0.000 2.072 226 E HA -0.050 4.276 4.350 -0.040 0.000 0.191 226 E C 2.255 178.727 176.600 -0.213 0.000 0.985 226 E CA 0.628 56.937 56.400 -0.151 0.000 0.801 226 E CB -0.430 29.238 29.700 -0.053 0.000 0.750 226 E HN 0.317 nan 8.360 nan 0.000 0.452 227 L N 0.774 121.737 121.223 -0.433 0.000 1.970 227 L HA -0.219 4.097 4.340 -0.040 0.000 0.212 227 L C 2.367 178.910 176.870 -0.544 0.000 1.071 227 L CA 1.728 56.147 54.840 -0.702 0.000 0.751 227 L CB -0.592 40.939 42.059 -0.879 0.000 0.889 227 L HN 0.073 nan 8.230 nan 0.000 0.432 228 M N -0.248 118.944 119.600 -0.681 0.000 2.089 228 M HA -0.246 4.210 4.480 -0.040 0.000 0.257 228 M C 2.432 178.634 176.300 -0.164 0.000 1.071 228 M CA 1.804 56.801 55.300 -0.504 0.000 1.096 228 M CB -0.796 31.458 32.600 -0.576 0.000 1.330 228 M HN 0.249 nan 8.290 nan 0.000 0.403 229 R N -0.988 119.437 120.500 -0.125 0.000 2.091 229 R HA -0.161 4.154 4.340 -0.040 0.000 0.238 229 R C 2.347 178.673 176.300 0.043 0.000 1.136 229 R CA 1.449 57.556 56.100 0.013 0.000 0.959 229 R CB -0.743 29.565 30.300 0.012 0.000 0.856 229 R HN 0.390 nan 8.270 nan 0.000 0.437 230 L N -0.256 120.956 121.223 -0.019 0.000 2.027 230 L HA -0.203 4.113 4.340 -0.040 0.000 0.206 230 L C 2.362 179.245 176.870 0.023 0.000 1.074 230 L CA 1.366 56.202 54.840 -0.008 0.000 0.745 230 L CB -0.354 41.648 42.059 -0.094 0.000 0.898 230 L HN 0.169 nan 8.230 nan 0.000 0.433 231 Y N 0.755 120.975 120.300 -0.133 0.000 2.081 231 Y HA -0.317 4.207 4.550 -0.043 0.000 0.280 231 Y C 2.357 178.315 175.900 0.097 0.000 1.163 231 Y CA 2.038 60.109 58.100 -0.048 0.000 1.135 231 Y CB -0.409 37.933 38.460 -0.198 0.000 0.970 231 Y HN 0.097 nan 8.280 nan 0.000 0.498 232 L N -1.352 120.094 121.223 0.372 0.000 2.201 232 L HA -0.192 4.123 4.340 -0.040 0.000 0.212 232 L C 2.282 179.327 176.870 0.292 0.000 1.105 232 L CA 1.523 56.593 54.840 0.383 0.000 0.775 232 L CB -0.793 41.508 42.059 0.404 0.000 0.913 232 L HN 0.192 nan 8.230 nan 0.000 0.440 233 T N 0.710 115.384 114.554 0.199 0.000 2.732 233 T HA -0.104 4.222 4.350 -0.040 0.000 0.261 233 T C 1.847 176.592 174.700 0.074 0.000 1.040 233 T CA 1.619 63.789 62.100 0.118 0.000 1.145 233 T CB -0.178 68.742 68.868 0.087 0.000 0.866 233 T HN 0.458 nan 8.240 nan 0.000 0.427 234 I N -0.667 119.931 120.570 0.047 0.000 2.830 234 I HA -0.040 4.106 4.170 -0.040 0.000 0.263 234 I C 1.890 177.951 176.117 -0.092 0.000 1.230 234 I CA 1.544 62.842 61.300 -0.003 0.000 1.480 234 I CB -0.527 37.394 38.000 -0.132 0.000 1.095 234 I HN 0.215 nan 8.210 nan 0.000 0.455 235 H N 0.542 119.554 119.070 -0.096 0.000 2.551 235 H HA 0.145 4.675 4.556 -0.042 0.000 0.266 235 H C 2.346 177.797 175.328 0.206 0.000 0.964 235 H CA 0.756 56.748 56.048 -0.095 0.000 1.180 235 H CB 0.169 29.741 29.762 -0.317 0.000 1.408 235 H HN 0.282 nan 8.280 nan 0.000 0.563 236 S N -0.033 115.828 115.700 0.270 0.000 2.427 236 S HA -0.237 4.209 4.470 -0.040 0.000 0.261 236 S C 0.686 175.482 174.600 0.325 0.000 1.091 236 S CA 2.191 60.529 58.200 0.230 0.000 1.251 236 S CB -0.182 62.992 63.200 -0.042 0.000 1.160 236 S HN 0.547 nan 8.310 nan 0.000 0.436 237 D N -2.544 118.097 120.400 0.403 0.000 2.609 237 D HA 0.409 5.025 4.640 -0.040 0.000 0.239 237 D C -1.110 175.574 176.300 0.639 0.000 1.229 237 D CA -0.462 53.844 54.000 0.509 0.000 0.808 237 D CB 1.084 42.182 40.800 0.497 0.000 1.448 237 D HN 0.273 nan 8.370 nan 0.000 0.433 238 H N 2.307 121.572 119.070 0.326 0.000 2.806 238 H HA 0.207 4.737 4.556 -0.044 0.000 0.218 238 H C -0.537 174.837 175.328 0.076 0.000 1.392 238 H CA 0.005 56.182 56.048 0.215 0.000 1.358 238 H CB 0.439 30.340 29.762 0.231 0.000 1.944 238 H HN 0.725 nan 8.280 nan 0.000 0.530 239 E N -0.902 119.321 120.200 0.038 0.000 9.237 239 E HA -0.191 4.134 4.350 -0.040 0.000 0.412 239 E C -0.024 176.130 176.600 -0.744 0.000 1.429 239 E CA 0.981 57.257 56.400 -0.207 0.000 2.483 239 E CB -1.165 28.427 29.700 -0.181 0.000 1.050 239 E HN 0.480 nan 8.360 nan 0.000 0.408 240 G N -0.617 107.484 108.800 -1.165 0.000 3.020 240 G HA2 0.341 4.277 3.960 -0.040 0.000 0.217 240 G HA3 0.341 4.277 3.960 -0.040 0.000 0.217 240 G C 0.951 175.516 174.900 -0.558 0.000 1.144 240 G CA 0.363 44.611 45.100 -1.420 0.000 0.760 240 G HN 0.813 nan 8.290 nan 0.000 0.548 241 G N 0.645 109.211 108.800 -0.390 0.000 2.985 241 G HA2 0.064 4.000 3.960 -0.040 0.000 0.209 241 G HA3 0.064 4.000 3.960 -0.040 0.000 0.209 241 G C 0.599 175.421 174.900 -0.129 0.000 1.165 241 G CA -0.110 44.828 45.100 -0.269 0.000 0.776 241 G HN 0.555 nan 8.290 nan 0.000 0.541 242 N N -0.226 118.412 118.700 -0.103 0.000 2.525 242 N HA 0.178 4.893 4.740 -0.040 0.000 0.271 242 N C 1.179 176.619 175.510 -0.116 0.000 1.194 242 N CA -0.341 52.647 53.050 -0.105 0.000 0.964 242 N CB 1.536 40.047 38.487 0.040 0.000 1.126 242 N HN -0.183 nan 8.380 nan 0.000 0.452 243 V N 0.973 120.692 119.914 -0.326 0.000 2.278 243 V HA -0.344 3.751 4.120 -0.040 0.000 0.251 243 V C 2.516 178.592 176.094 -0.030 0.000 1.062 243 V CA 2.558 64.737 62.300 -0.203 0.000 1.038 243 V CB -1.351 30.277 31.823 -0.324 0.000 0.646 243 V HN 0.943 nan 8.190 nan 0.000 0.447 244 S N 1.083 116.837 115.700 0.090 0.000 2.344 244 S HA -0.185 4.261 4.470 -0.040 0.000 0.217 244 S C 2.153 176.830 174.600 0.128 0.000 1.033 244 S CA 1.663 59.944 58.200 0.135 0.000 1.017 244 S CB -0.770 62.522 63.200 0.154 0.000 0.941 244 S HN 0.634 nan 8.310 nan 0.000 0.430 245 A N 1.849 124.770 122.820 0.168 0.000 1.865 245 A HA -0.216 4.080 4.320 -0.040 0.000 0.217 245 A C 2.277 180.006 177.584 0.242 0.000 1.191 245 A CA 1.954 54.118 52.037 0.211 0.000 0.623 245 A CB -1.802 17.267 19.000 0.116 0.000 0.826 245 A HN 0.878 nan 8.150 nan 0.000 0.444 246 H N -0.911 118.173 119.070 0.023 0.000 2.422 246 H HA -0.129 4.428 4.556 0.002 0.000 0.298 246 H C 2.033 177.430 175.328 0.115 0.000 1.098 246 H CA 1.562 57.630 56.048 0.034 0.000 1.315 246 H CB 0.133 29.866 29.762 -0.048 0.000 1.382 246 H HN 0.474 nan 8.280 nan 0.000 0.523 247 T N -0.321 114.256 114.554 0.039 0.000 2.777 247 T HA -0.187 4.138 4.350 -0.040 0.000 0.266 247 T C 2.367 177.101 174.700 0.058 0.000 1.040 247 T CA 1.478 63.552 62.100 -0.043 0.000 1.141 247 T CB -0.358 68.481 68.868 -0.049 0.000 0.868 247 T HN 0.553 nan 8.240 nan 0.000 0.444 248 S N 1.057 116.841 115.700 0.139 0.000 2.382 248 S HA -0.221 4.224 4.470 -0.040 0.000 0.228 248 S C 1.897 176.627 174.600 0.216 0.000 1.027 248 S CA 1.681 59.985 58.200 0.173 0.000 0.991 248 S CB -0.705 62.633 63.200 0.229 0.000 0.823 248 S HN 0.710 nan 8.310 nan 0.000 0.469 249 H N 1.133 120.323 119.070 0.200 0.000 2.299 249 H HA 0.052 4.577 4.556 -0.052 0.000 0.302 249 H C 2.069 177.500 175.328 0.171 0.000 1.078 249 H CA 1.660 57.850 56.048 0.238 0.000 1.323 249 H CB -0.515 29.462 29.762 0.359 0.000 1.381 249 H HN 0.336 nan 8.280 nan 0.000 0.498 250 L N 0.206 121.580 121.223 0.251 0.000 1.971 250 L HA -0.164 4.152 4.340 -0.040 0.000 0.215 250 L C 2.260 179.147 176.870 0.029 0.000 1.072 250 L CA 1.783 56.685 54.840 0.103 0.000 0.758 250 L CB -1.020 41.011 42.059 -0.046 0.000 0.889 250 L HN 0.296 nan 8.230 nan 0.000 0.433 251 V N 0.208 120.134 119.914 0.021 0.000 2.358 251 V HA -0.144 3.952 4.120 -0.040 0.000 0.246 251 V C 2.637 178.728 176.094 -0.005 0.000 1.047 251 V CA 1.607 63.911 62.300 0.007 0.000 1.035 251 V CB -1.586 30.245 31.823 0.014 0.000 0.658 251 V HN 0.654 nan 8.190 nan 0.000 0.452 252 G N 0.213 109.012 108.800 -0.003 0.000 2.462 252 G HA2 -0.266 3.670 3.960 -0.040 0.000 0.220 252 G HA3 -0.266 3.670 3.960 -0.040 0.000 0.220 252 G C 1.778 176.636 174.900 -0.070 0.000 1.121 252 G CA 1.289 46.361 45.100 -0.045 0.000 0.758 252 G HN 0.658 nan 8.290 nan 0.000 0.559 253 S N 0.163 115.829 115.700 -0.056 0.000 2.515 253 S HA 0.367 4.812 4.470 -0.040 0.000 0.231 253 S C 2.097 176.693 174.600 -0.006 0.000 0.987 253 S CA 1.024 59.200 58.200 -0.039 0.000 0.936 253 S CB 0.026 63.194 63.200 -0.053 0.000 0.766 253 S HN 0.498 nan 8.310 nan 0.000 0.528 254 A N 0.960 123.769 122.820 -0.017 0.000 2.275 254 A HA 0.621 4.917 4.320 -0.040 0.000 0.212 254 A C 1.152 178.704 177.584 -0.053 0.000 1.201 254 A CA 0.207 52.233 52.037 -0.017 0.000 0.843 254 A CB -0.746 18.245 19.000 -0.016 0.000 0.873 254 A HN 0.994 nan 8.150 nan 0.000 0.492 255 L N -2.284 118.894 121.223 -0.074 0.000 4.793 255 L HA -0.167 4.149 4.340 -0.040 0.000 0.404 255 L C 0.288 177.128 176.870 -0.050 0.000 1.022 255 L CA 0.066 54.841 54.840 -0.109 0.000 1.242 255 L CB -2.943 39.021 42.059 -0.158 0.000 2.049 255 L HN 0.135 nan 8.230 nan 0.000 0.637 256 S N 1.134 116.806 115.700 -0.046 0.000 2.562 256 S HA 0.308 4.753 4.470 -0.040 0.000 0.281 256 S C 0.556 175.175 174.600 0.032 0.000 1.333 256 S CA 0.110 58.312 58.200 0.005 0.000 1.052 256 S CB 0.881 64.087 63.200 0.010 0.000 0.884 256 S HN 0.488 nan 8.310 nan 0.000 0.506 257 D N 2.622 123.100 120.400 0.131 0.000 2.354 257 D HA 0.116 4.731 4.640 -0.040 0.000 0.238 257 D C -1.971 174.373 176.300 0.072 0.000 1.250 257 D CA -1.123 52.983 54.000 0.178 0.000 0.911 257 D CB 0.024 41.027 40.800 0.337 0.000 1.163 257 D HN 0.114 nan 8.370 nan 0.000 0.456 258 P HA -0.133 nan 4.420 nan 0.000 0.219 258 P C 0.604 177.874 177.300 -0.050 0.000 1.146 258 P CA 1.186 64.237 63.100 -0.081 0.000 0.808 258 P CB -0.121 31.456 31.700 -0.205 0.000 0.779 259 Y N -0.740 119.603 120.300 0.072 0.000 2.133 259 Y HA -0.111 4.410 4.550 -0.047 0.000 0.287 259 Y C 2.364 178.341 175.900 0.128 0.000 1.134 259 Y CA 1.082 59.244 58.100 0.103 0.000 1.133 259 Y CB -1.300 37.208 38.460 0.080 0.000 0.987 259 Y HN -0.185 nan 8.280 nan 0.000 0.502 260 L N -0.501 120.878 121.223 0.260 0.000 2.083 260 L HA -0.229 4.087 4.340 -0.040 0.000 0.209 260 L C 2.387 179.330 176.870 0.121 0.000 1.083 260 L CA 1.713 56.648 54.840 0.159 0.000 0.752 260 L CB -0.847 41.279 42.059 0.112 0.000 0.899 260 L HN 0.290 nan 8.230 nan 0.000 0.433 261 S N -0.431 115.337 115.700 0.115 0.000 2.387 261 S HA -0.165 4.281 4.470 -0.040 0.000 0.226 261 S C 1.838 176.523 174.600 0.142 0.000 1.026 261 S CA 0.655 58.915 58.200 0.099 0.000 0.972 261 S CB -0.683 62.565 63.200 0.080 0.000 0.814 261 S HN 0.311 nan 8.310 nan 0.000 0.477 262 F N 3.156 123.117 119.950 0.019 0.000 2.113 262 F HA 0.155 4.674 4.527 -0.013 0.000 0.297 262 F C 2.548 178.367 175.800 0.033 0.000 1.103 262 F CA 0.577 58.588 58.000 0.019 0.000 1.248 262 F CB -0.967 38.023 39.000 -0.016 0.000 0.999 262 F HN 0.234 nan 8.300 nan 0.000 0.475 263 A N 0.387 123.256 122.820 0.082 0.000 1.940 263 A HA -0.125 4.171 4.320 -0.040 0.000 0.219 263 A C 2.419 179.953 177.584 -0.084 0.000 1.176 263 A CA 1.964 53.990 52.037 -0.019 0.000 0.631 263 A CB -1.563 17.497 19.000 0.100 0.000 0.814 263 A HN 0.496 nan 8.150 nan 0.000 0.446 264 A N -0.180 122.616 122.820 -0.040 0.000 1.902 264 A HA 0.170 4.466 4.320 -0.040 0.000 0.217 264 A C 2.523 180.051 177.584 -0.094 0.000 1.181 264 A CA 2.049 54.057 52.037 -0.047 0.000 0.623 264 A CB -1.070 17.921 19.000 -0.016 0.000 0.818 264 A HN 1.118 nan 8.150 nan 0.000 0.443 265 A N -0.388 122.356 122.820 -0.126 0.000 1.917 265 A HA -0.196 4.100 4.320 -0.040 0.000 0.219 265 A C 2.177 179.611 177.584 -0.249 0.000 1.182 265 A CA 2.123 54.062 52.037 -0.163 0.000 0.633 265 A CB -0.534 18.360 19.000 -0.176 0.000 0.819 265 A HN 0.484 nan 8.150 nan 0.000 0.448 266 M N -0.173 119.203 119.600 -0.373 0.000 2.319 266 M HA -0.088 4.367 4.480 -0.040 0.000 0.265 266 M C 1.523 177.716 176.300 -0.178 0.000 1.068 266 M CA 0.970 56.079 55.300 -0.319 0.000 1.118 266 M CB -1.575 30.816 32.600 -0.348 0.000 1.395 266 M HN 0.517 nan 8.290 nan 0.000 0.435 267 N N 0.446 119.067 118.700 -0.132 0.000 2.289 267 N HA -0.096 4.619 4.740 -0.040 0.000 0.184 267 N C 1.836 177.300 175.510 -0.076 0.000 1.016 267 N CA 1.062 54.058 53.050 -0.091 0.000 0.872 267 N CB -0.060 38.388 38.487 -0.066 0.000 0.973 267 N HN 0.444 nan 8.380 nan 0.000 0.433 268 G N 1.321 110.079 108.800 -0.069 0.000 2.395 268 G HA2 -0.143 3.793 3.960 -0.040 0.000 0.214 268 G HA3 -0.143 3.793 3.960 -0.040 0.000 0.214 268 G C 1.419 176.352 174.900 0.054 0.000 1.177 268 G CA 0.001 45.096 45.100 -0.009 0.000 0.794 268 G HN 0.096 nan 8.290 nan 0.000 0.532 269 L N 1.558 122.744 121.223 -0.061 0.000 2.189 269 L HA 0.062 4.377 4.340 -0.040 0.000 0.214 269 L C 2.870 179.611 176.870 -0.215 0.000 1.097 269 L CA 1.643 56.303 54.840 -0.300 0.000 0.764 269 L CB -0.448 41.350 42.059 -0.435 0.000 0.900 269 L HN 0.253 nan 8.230 nan 0.000 0.436 270 A N -1.111 121.629 122.820 -0.134 0.000 2.206 270 A HA 0.302 4.598 4.320 -0.040 0.000 0.211 270 A C 1.393 178.925 177.584 -0.086 0.000 1.158 270 A CA 0.484 52.449 52.037 -0.120 0.000 0.761 270 A CB -1.135 17.781 19.000 -0.140 0.000 0.801 270 A HN 0.406 nan 8.150 nan 0.000 0.473 271 G N -0.183 108.600 108.800 -0.029 0.000 2.442 271 G HA2 0.396 4.332 3.960 -0.040 0.000 0.249 271 G HA3 0.396 4.332 3.960 -0.040 0.000 0.249 271 G C -1.435 173.480 174.900 0.025 0.000 1.263 271 G CA -0.893 44.207 45.100 -0.000 0.000 0.846 271 G HN 0.060 nan 8.290 nan 0.000 0.555 272 P HA -0.097 nan 4.420 nan 0.000 0.218 272 P C 1.848 179.181 177.300 0.056 0.000 1.148 272 P CA 0.756 63.877 63.100 0.035 0.000 0.822 272 P CB 0.216 31.931 31.700 0.025 0.000 0.784 273 L N -3.223 118.033 121.223 0.055 0.000 2.552 273 L HA -0.043 4.273 4.340 -0.040 0.000 0.227 273 L C 1.864 178.807 176.870 0.120 0.000 1.146 273 L CA 0.682 55.554 54.840 0.054 0.000 0.858 273 L CB -0.488 41.580 42.059 0.014 0.000 0.969 273 L HN 0.186 nan 8.230 nan 0.000 0.451 274 H N -0.912 118.153 119.070 -0.007 0.000 4.150 274 H HA 0.285 4.809 4.556 -0.053 0.000 0.267 274 H C 1.523 176.877 175.328 0.042 0.000 1.481 274 H CA 0.359 56.403 56.048 -0.007 0.000 1.230 274 H CB -0.189 29.538 29.762 -0.059 0.000 0.975 274 H HN -0.154 nan 8.280 nan 0.000 0.637 275 G N 0.674 109.216 108.800 -0.431 0.000 2.442 275 G HA2 -0.233 3.703 3.960 -0.040 0.000 0.219 275 G HA3 -0.233 3.703 3.960 -0.040 0.000 0.219 275 G C 1.554 176.494 174.900 0.067 0.000 1.141 275 G CA 1.017 45.949 45.100 -0.281 0.000 0.763 275 G HN 0.380 nan 8.290 nan 0.000 0.554 276 L N 1.217 122.456 121.223 0.027 0.000 2.263 276 L HA -0.020 4.296 4.340 -0.040 0.000 0.216 276 L C 3.087 180.044 176.870 0.144 0.000 1.111 276 L CA 1.529 56.421 54.840 0.086 0.000 0.773 276 L CB -0.368 41.708 42.059 0.029 0.000 0.906 276 L HN 0.277 nan 8.230 nan 0.000 0.439 277 A N -0.621 122.287 122.820 0.147 0.000 1.958 277 A HA -0.337 3.959 4.320 -0.040 0.000 0.221 277 A C 2.132 179.838 177.584 0.203 0.000 1.178 277 A CA 2.024 54.156 52.037 0.158 0.000 0.642 277 A CB -0.798 18.294 19.000 0.153 0.000 0.816 277 A HN 0.577 nan 8.150 nan 0.000 0.453 278 N N -0.379 118.473 118.700 0.253 0.000 2.106 278 N HA -0.276 4.440 4.740 -0.040 0.000 0.200 278 N C 1.937 177.664 175.510 0.362 0.000 1.014 278 N CA 2.271 55.503 53.050 0.303 0.000 0.891 278 N CB -0.410 38.297 38.487 0.366 0.000 1.069 278 N HN 0.841 nan 8.380 nan 0.000 0.490 279 Q N -0.091 119.899 119.800 0.317 0.000 2.204 279 Q HA -0.028 4.288 4.340 -0.040 0.000 0.198 279 Q C 1.201 177.338 176.000 0.229 0.000 0.946 279 Q CA 0.645 56.615 55.803 0.277 0.000 0.859 279 Q CB 0.072 28.932 28.738 0.203 0.000 0.946 279 Q HN 0.231 nan 8.270 nan 0.000 0.474 280 E N 0.627 120.950 120.200 0.204 0.000 2.110 280 E HA -0.137 4.189 4.350 -0.040 0.000 0.193 280 E C 2.236 178.977 176.600 0.234 0.000 0.988 280 E CA 1.230 57.742 56.400 0.186 0.000 0.804 280 E CB -0.217 29.560 29.700 0.129 0.000 0.745 280 E HN 0.252 nan 8.360 nan 0.000 0.458 281 V N 1.368 121.424 119.914 0.237 0.000 2.295 281 V HA -0.249 3.847 4.120 -0.040 0.000 0.246 281 V C 2.532 178.832 176.094 0.343 0.000 1.049 281 V CA 1.385 63.856 62.300 0.285 0.000 1.024 281 V CB -0.533 31.442 31.823 0.252 0.000 0.648 281 V HN 0.127 nan 8.190 nan 0.000 0.447 282 L N 0.871 122.281 121.223 0.311 0.000 2.012 282 L HA -0.102 4.213 4.340 -0.040 0.000 0.210 282 L C 2.512 179.521 176.870 0.231 0.000 1.073 282 L CA 2.382 57.393 54.840 0.285 0.000 0.748 282 L CB -1.242 41.021 42.059 0.341 0.000 0.891 282 L HN 0.359 nan 8.230 nan 0.000 0.431 283 G N -1.972 106.960 108.800 0.220 0.000 2.442 283 G HA2 -0.361 3.575 3.960 -0.040 0.000 0.219 283 G HA3 -0.361 3.575 3.960 -0.040 0.000 0.219 283 G C 1.398 176.440 174.900 0.237 0.000 1.141 283 G CA 0.727 45.940 45.100 0.189 0.000 0.763 283 G HN 0.556 nan 8.290 nan 0.000 0.554 284 W N 0.943 122.312 121.300 0.114 0.000 2.381 284 W HA 0.110 4.747 4.660 -0.039 0.000 0.301 284 W C 2.317 178.894 176.519 0.097 0.000 1.205 284 W CA 0.864 58.288 57.345 0.131 0.000 1.285 284 W CB -0.167 29.378 29.460 0.142 0.000 1.133 284 W HN 0.088 nan 8.180 nan 0.000 0.521 285 L N 0.224 121.588 121.223 0.236 0.000 2.046 285 L HA -0.189 4.127 4.340 -0.040 0.000 0.208 285 L C 2.674 179.507 176.870 -0.062 0.000 1.077 285 L CA 1.399 56.261 54.840 0.036 0.000 0.747 285 L CB -1.384 40.763 42.059 0.146 0.000 0.896 285 L HN 0.081 nan 8.230 nan 0.000 0.432 286 A N -0.593 122.242 122.820 0.025 0.000 1.883 286 A HA -0.285 4.011 4.320 -0.040 0.000 0.217 286 A C 2.161 179.725 177.584 -0.033 0.000 1.186 286 A CA 1.691 53.733 52.037 0.010 0.000 0.624 286 A CB -0.489 18.540 19.000 0.049 0.000 0.822 286 A HN 0.337 nan 8.150 nan 0.000 0.444 287 Q N -1.000 118.781 119.800 -0.031 0.000 2.084 287 Q HA -0.106 4.210 4.340 -0.040 0.000 0.202 287 Q C 1.966 177.902 176.000 -0.107 0.000 0.978 287 Q CA 1.335 57.124 55.803 -0.024 0.000 0.844 287 Q CB -0.528 28.225 28.738 0.025 0.000 0.898 287 Q HN 0.579 nan 8.270 nan 0.000 0.426 288 L N 0.447 121.441 121.223 -0.382 0.000 1.943 288 L HA -0.225 4.091 4.340 -0.040 0.000 0.215 288 L C 2.042 178.647 176.870 -0.443 0.000 1.074 288 L CA 2.095 56.426 54.840 -0.848 0.000 0.759 288 L CB -1.059 40.343 42.059 -1.094 0.000 0.888 288 L HN 0.244 nan 8.230 nan 0.000 0.433 289 Q N -0.816 118.807 119.800 -0.296 0.000 2.449 289 Q HA -0.270 4.046 4.340 -0.040 0.000 0.214 289 Q C 2.100 178.041 176.000 -0.098 0.000 0.986 289 Q CA 1.941 57.647 55.803 -0.163 0.000 0.893 289 Q CB -0.119 28.561 28.738 -0.097 0.000 0.940 289 Q HN 0.566 nan 8.270 nan 0.000 0.477 290 K N -1.358 118.993 120.400 -0.082 0.000 2.202 290 K HA 0.165 4.461 4.320 -0.040 0.000 0.201 290 K C 0.396 176.990 176.600 -0.009 0.000 1.051 290 K CA 0.623 56.892 56.287 -0.031 0.000 0.977 290 K CB 0.178 32.671 32.500 -0.012 0.000 0.792 290 K HN 0.160 nan 8.250 nan 0.000 0.469 296 G N 0.430 109.205 108.800 -0.041 0.000 2.477 296 G HA2 0.761 4.697 3.960 -0.040 0.000 0.304 296 G HA3 0.761 4.697 3.960 -0.040 0.000 0.304 296 G C 0.453 175.342 174.900 -0.019 0.000 1.175 296 G CA 0.084 45.164 45.100 -0.033 0.000 0.907 296 G HN 1.744 nan 8.290 nan 0.000 0.509 297 A N 0.177 122.993 122.820 -0.006 0.000 2.425 297 A HA 0.307 4.603 4.320 -0.040 0.000 0.242 297 A C 1.187 178.776 177.584 0.010 0.000 1.077 297 A CA 0.075 52.114 52.037 0.004 0.000 0.781 297 A CB 0.168 19.176 19.000 0.014 0.000 1.020 297 A HN 0.592 nan 8.150 nan 0.000 0.494 298 D N 1.327 121.736 120.400 0.014 0.000 2.182 298 D HA -0.105 4.511 4.640 -0.040 0.000 0.201 298 D C 2.078 178.402 176.300 0.041 0.000 0.986 298 D CA 1.996 56.010 54.000 0.023 0.000 0.847 298 D CB -0.128 40.687 40.800 0.024 0.000 0.942 298 D HN 0.631 nan 8.370 nan 0.000 0.467 299 A N -0.208 122.638 122.820 0.043 0.000 1.897 299 A HA -0.076 4.219 4.320 -0.040 0.000 0.215 299 A C 2.354 179.984 177.584 0.076 0.000 1.181 299 A CA 1.343 53.416 52.037 0.061 0.000 0.620 299 A CB -0.487 18.542 19.000 0.049 0.000 0.821 299 A HN 0.131 nan 8.150 nan 0.000 0.443 300 S N -0.748 114.987 115.700 0.059 0.000 2.423 300 S HA -0.046 4.400 4.470 -0.040 0.000 0.231 300 S C 1.701 176.363 174.600 0.104 0.000 1.014 300 S CA 0.951 59.196 58.200 0.074 0.000 0.965 300 S CB -0.279 62.947 63.200 0.044 0.000 0.785 300 S HN 0.381 nan 8.310 nan 0.000 0.495 301 L N 1.498 122.762 121.223 0.068 0.000 2.156 301 L HA 0.146 4.462 4.340 -0.040 0.000 0.208 301 L C 2.278 179.230 176.870 0.136 0.000 1.095 301 L CA 1.386 56.262 54.840 0.059 0.000 0.770 301 L CB -0.403 41.669 42.059 0.021 0.000 0.914 301 L HN 0.175 nan 8.230 nan 0.000 0.439 302 R N -0.900 119.679 120.500 0.131 0.000 2.127 302 R HA -0.094 4.222 4.340 -0.040 0.000 0.217 302 R C 1.541 177.991 176.300 0.250 0.000 1.074 302 R CA 1.083 57.279 56.100 0.160 0.000 0.991 302 R CB -0.062 30.329 30.300 0.151 0.000 0.895 302 R HN 0.268 nan 8.270 nan 0.000 0.450 303 D N -0.154 120.383 120.400 0.228 0.000 2.178 303 D HA -0.185 4.430 4.640 -0.040 0.000 0.201 303 D C 1.421 177.845 176.300 0.206 0.000 0.980 303 D CA 0.994 55.129 54.000 0.224 0.000 0.842 303 D CB -0.203 40.683 40.800 0.145 0.000 0.948 303 D HN 0.279 nan 8.370 nan 0.000 0.472 304 Y N 1.120 121.471 120.300 0.086 0.000 2.163 304 Y HA -0.118 4.407 4.550 -0.041 0.000 0.288 304 Y C 2.265 178.234 175.900 0.115 0.000 1.136 304 Y CA 1.227 59.354 58.100 0.045 0.000 1.147 304 Y CB -0.139 38.290 38.460 -0.052 0.000 0.987 304 Y HN -0.108 nan 8.280 nan 0.000 0.509 305 I N -1.627 119.131 120.570 0.313 0.000 2.226 305 I HA -0.353 3.793 4.170 -0.040 0.000 0.245 305 I C 1.910 178.021 176.117 -0.010 0.000 1.100 305 I CA 1.569 62.980 61.300 0.186 0.000 1.374 305 I CB -0.583 37.425 38.000 0.013 0.000 1.057 305 I HN 0.326 nan 8.210 nan 0.000 0.413 306 W N 1.296 122.635 121.300 0.066 0.000 2.402 306 W HA -0.161 4.476 4.660 -0.039 0.000 0.286 306 W C 2.604 179.120 176.519 -0.004 0.000 1.221 306 W CA 0.973 58.330 57.345 0.020 0.000 1.257 306 W CB -0.320 29.146 29.460 0.009 0.000 1.120 306 W HN 0.217 nan 8.180 nan 0.000 0.551 307 N N -0.333 118.471 118.700 0.173 0.000 2.244 307 N HA -0.133 4.583 4.740 -0.040 0.000 0.183 307 N C 1.292 176.825 175.510 0.038 0.000 1.016 307 N CA 1.931 55.014 53.050 0.055 0.000 0.866 307 N CB -0.285 38.145 38.487 -0.095 0.000 0.980 307 N HN 0.038 nan 8.380 nan 0.000 0.430 308 T N 1.814 116.401 114.554 0.055 0.000 2.770 308 T HA 0.033 4.359 4.350 -0.040 0.000 0.263 308 T C 2.105 176.839 174.700 0.058 0.000 1.039 308 T CA 0.756 62.912 62.100 0.093 0.000 1.142 308 T CB -0.139 68.865 68.868 0.227 0.000 0.868 308 T HN 0.146 nan 8.240 nan 0.000 0.435 309 L N 1.034 122.279 121.223 0.038 0.000 2.046 309 L HA -0.104 4.212 4.340 -0.040 0.000 0.208 309 L C 2.288 179.220 176.870 0.102 0.000 1.077 309 L CA 1.400 56.258 54.840 0.028 0.000 0.747 309 L CB -0.678 41.345 42.059 -0.059 0.000 0.896 309 L HN 0.338 nan 8.230 nan 0.000 0.432 310 N N -1.035 117.758 118.700 0.155 0.000 2.459 310 N HA -0.099 4.617 4.740 -0.040 0.000 0.181 310 N C 1.382 176.936 175.510 0.074 0.000 1.046 310 N CA 0.612 53.742 53.050 0.134 0.000 0.904 310 N CB 0.128 38.697 38.487 0.136 0.000 0.964 310 N HN 0.141 nan 8.380 nan 0.000 0.444 311 S N -0.466 115.270 115.700 0.060 0.000 2.605 311 S HA 0.167 4.612 4.470 -0.040 0.000 0.217 311 S C 1.090 175.711 174.600 0.036 0.000 0.958 311 S CA 0.249 58.474 58.200 0.041 0.000 0.919 311 S CB 0.542 63.763 63.200 0.034 0.000 0.780 311 S HN 0.548 nan 8.310 nan 0.000 0.507 312 G N 1.919 110.741 108.800 0.037 0.000 2.198 312 G HA2 -0.257 3.679 3.960 -0.040 0.000 0.257 312 G HA3 -0.257 3.679 3.960 -0.040 0.000 0.257 312 G C -0.024 174.887 174.900 0.020 0.000 1.042 312 G CA 0.002 45.118 45.100 0.027 0.000 0.791 312 G HN 0.409 nan 8.290 nan 0.000 0.502 313 R N -1.425 119.086 120.500 0.019 0.000 2.902 313 R HA 0.793 5.109 4.340 -0.040 0.000 0.258 313 R C 0.629 176.917 176.300 -0.020 0.000 1.071 313 R CA -0.148 55.959 56.100 0.012 0.000 1.024 313 R CB 1.642 31.964 30.300 0.038 0.000 1.184 313 R HN 0.670 nan 8.270 nan 0.000 0.492 314 V N -1.381 118.508 119.914 -0.042 0.000 2.834 314 V HA 0.572 4.668 4.120 -0.040 0.000 0.313 314 V C -0.188 175.799 176.094 -0.178 0.000 1.060 314 V CA -0.920 61.328 62.300 -0.086 0.000 0.989 314 V CB 1.760 33.543 31.823 -0.066 0.000 1.041 314 V HN 0.350 nan 8.190 nan 0.000 0.459 315 V N 4.629 124.398 119.914 -0.241 0.000 2.455 315 V HA 0.321 4.417 4.120 -0.040 0.000 0.273 315 V C -1.849 174.043 176.094 -0.337 0.000 1.045 315 V CA -1.008 61.019 62.300 -0.454 0.000 0.976 315 V CB 0.677 32.204 31.823 -0.493 0.000 0.993 315 V HN 0.917 nan 8.190 nan 0.000 0.475 316 P HA 0.328 nan 4.420 nan 0.000 0.275 316 P C 0.786 178.097 177.300 0.017 0.000 1.228 316 P CA 0.494 63.507 63.100 -0.145 0.000 0.786 316 P CB 1.085 32.728 31.700 -0.096 0.000 0.927 317 G N 0.135 108.979 108.800 0.073 0.000 2.143 317 G HA2 -0.226 3.710 3.960 -0.040 0.000 0.249 317 G HA3 -0.226 3.710 3.960 -0.040 0.000 0.249 317 G C -0.562 174.267 174.900 -0.117 0.000 0.981 317 G CA -0.163 44.973 45.100 0.059 0.000 0.665 317 G HN 0.497 nan 8.290 nan 0.000 0.528 318 Y N -0.401 119.869 120.300 -0.051 0.000 2.457 318 Y HA 0.553 5.079 4.550 -0.041 0.000 0.343 318 Y C 0.686 176.565 175.900 -0.035 0.000 0.994 318 Y CA 0.228 58.291 58.100 -0.062 0.000 1.031 318 Y CB 2.337 40.719 38.460 -0.130 0.000 1.246 318 Y HN 1.315 nan 8.280 nan 0.000 0.449 319 G N 2.284 111.145 108.800 0.102 0.000 2.662 319 G HA2 0.164 4.100 3.960 -0.040 0.000 0.686 319 G HA3 0.164 4.100 3.960 -0.040 0.000 0.686 319 G C -1.943 173.057 174.900 0.168 0.000 1.271 319 G CA -0.779 44.383 45.100 0.104 0.000 0.816 319 G HN 0.982 nan 8.290 nan 0.000 0.608 320 H N -0.296 118.802 119.070 0.047 0.000 3.121 320 H HA 0.567 5.100 4.556 -0.038 0.000 0.337 320 H C 0.840 176.196 175.328 0.046 0.000 1.198 320 H CA 0.406 56.489 56.048 0.058 0.000 1.274 320 H CB 1.523 31.331 29.762 0.076 0.000 1.954 320 H HN 1.303 nan 8.280 nan 0.000 0.531 321 A N 3.100 125.777 122.820 -0.238 0.000 2.066 321 A HA 0.052 4.347 4.320 -0.040 0.000 0.218 321 A C 1.258 178.924 177.584 0.136 0.000 1.157 321 A CA 1.877 53.888 52.037 -0.042 0.000 0.670 321 A CB 0.088 19.012 19.000 -0.127 0.000 0.804 321 A HN 0.287 nan 8.150 nan 0.000 0.453 322 V N -1.149 119.043 119.914 0.462 0.000 3.090 322 V HA 0.209 4.304 4.120 -0.040 0.000 0.237 322 V C 0.866 177.063 176.094 0.172 0.000 1.209 322 V CA -0.164 62.291 62.300 0.258 0.000 1.209 322 V CB -0.367 31.561 31.823 0.176 0.000 0.971 322 V HN 0.379 nan 8.190 nan 0.000 0.477 323 L N 1.179 122.491 121.223 0.148 0.000 2.485 323 L HA 0.144 4.460 4.340 -0.040 0.000 0.275 323 L C 1.398 178.313 176.870 0.075 0.000 1.207 323 L CA 0.306 55.105 54.840 -0.068 0.000 0.855 323 L CB 0.328 42.190 42.059 -0.329 0.000 1.114 323 L HN 0.164 nan 8.230 nan 0.000 0.485 324 R N 1.578 122.109 120.500 0.051 0.000 2.476 324 R HA 0.282 4.598 4.340 -0.040 0.000 0.276 324 R C -0.433 175.965 176.300 0.163 0.000 0.941 324 R CA 0.057 56.231 56.100 0.123 0.000 1.088 324 R CB 0.311 30.660 30.300 0.081 0.000 1.216 324 R HN 0.457 nan 8.270 nan 0.000 0.533 325 K N -0.118 120.299 120.400 0.028 0.000 2.439 325 K HA 0.372 4.667 4.320 -0.040 0.000 0.260 325 K C -0.374 176.105 176.600 -0.202 0.000 1.032 325 K CA -0.734 55.412 56.287 -0.235 0.000 0.882 325 K CB 0.666 33.014 32.500 -0.252 0.000 1.420 325 K HN -0.290 nan 8.250 nan 0.000 0.455 326 T N 2.035 116.346 114.554 -0.404 0.000 2.871 326 T HA -0.064 4.262 4.350 -0.040 0.000 0.296 326 T C 0.068 174.688 174.700 -0.133 0.000 0.998 326 T CA 0.339 62.321 62.100 -0.196 0.000 1.162 326 T CB -0.027 68.707 68.868 -0.223 0.000 0.947 326 T HN 0.275 nan 8.240 nan 0.000 0.536 327 D N 4.529 124.867 120.400 -0.104 0.000 2.472 327 D HA 0.030 4.646 4.640 -0.040 0.000 0.248 327 D C -1.177 175.100 176.300 -0.038 0.000 1.174 327 D CA -1.966 51.986 54.000 -0.080 0.000 0.883 327 D CB 1.199 41.957 40.800 -0.069 0.000 1.149 327 D HN 0.196 nan 8.370 nan 0.000 0.488 328 P HA -0.079 nan 4.420 nan 0.000 0.228 328 P C 1.099 178.363 177.300 -0.059 0.000 1.151 328 P CA 0.710 63.781 63.100 -0.048 0.000 0.770 328 P CB 0.321 31.984 31.700 -0.061 0.000 0.786 329 R N -1.736 118.715 120.500 -0.081 0.000 2.115 329 R HA -0.118 4.198 4.340 -0.040 0.000 0.226 329 R C 2.374 178.584 176.300 -0.150 0.000 1.100 329 R CA 0.996 57.004 56.100 -0.154 0.000 0.980 329 R CB -0.749 29.394 30.300 -0.261 0.000 0.875 329 R HN 0.202 nan 8.270 nan 0.000 0.445 330 Y N 0.984 121.169 120.300 -0.192 0.000 2.153 330 Y HA -0.158 4.367 4.550 -0.042 0.000 0.289 330 Y C 2.169 177.960 175.900 -0.183 0.000 1.127 330 Y CA 1.768 59.766 58.100 -0.170 0.000 1.131 330 Y CB -0.377 37.980 38.460 -0.172 0.000 0.995 330 Y HN -0.105 nan 8.280 nan 0.000 0.505 331 T N -0.276 114.293 114.554 0.024 0.000 2.699 331 T HA -0.315 4.011 4.350 -0.040 0.000 0.268 331 T C 2.090 176.698 174.700 -0.154 0.000 1.036 331 T CA 1.566 63.641 62.100 -0.040 0.000 1.147 331 T CB -1.197 67.680 68.868 0.015 0.000 0.862 331 T HN 0.654 nan 8.240 nan 0.000 0.446 332 C N 1.420 120.635 119.300 -0.141 0.000 2.413 332 C HA -0.131 4.305 4.460 -0.040 0.000 0.276 332 C C 2.748 177.626 174.990 -0.186 0.000 1.248 332 C CA 1.121 60.063 59.018 -0.127 0.000 1.742 332 C CB -1.244 26.434 27.740 -0.103 0.000 2.017 332 C HN 0.571 nan 8.230 nan 0.000 0.481 333 Q N -0.338 119.253 119.800 -0.348 0.000 2.083 333 Q HA -0.174 4.142 4.340 -0.040 0.000 0.198 333 Q C 2.406 177.994 176.000 -0.687 0.000 0.969 333 Q CA 1.574 57.083 55.803 -0.489 0.000 0.838 333 Q CB -0.297 28.089 28.738 -0.588 0.000 0.900 333 Q HN 0.723 nan 8.270 nan 0.000 0.436 334 R N 1.558 121.540 120.500 -0.863 0.000 2.080 334 R HA -0.235 4.081 4.340 -0.040 0.000 0.236 334 R C 2.111 178.248 176.300 -0.271 0.000 1.137 334 R CA 2.002 57.735 56.100 -0.613 0.000 0.943 334 R CB -0.198 29.922 30.300 -0.299 0.000 0.846 334 R HN 0.301 nan 8.270 nan 0.000 0.431 335 E N -0.687 119.410 120.200 -0.171 0.000 2.153 335 E HA -0.241 4.085 4.350 -0.040 0.000 0.194 335 E C 1.725 178.259 176.600 -0.109 0.000 0.988 335 E CA 1.230 57.569 56.400 -0.102 0.000 0.811 335 E CB -0.290 29.373 29.700 -0.061 0.000 0.746 335 E HN 0.486 nan 8.360 nan 0.000 0.466 336 F N 1.206 121.034 119.950 -0.204 0.000 2.146 336 F HA -0.017 4.487 4.527 -0.038 0.000 0.298 336 F C 2.185 177.909 175.800 -0.127 0.000 1.096 336 F CA 1.547 59.492 58.000 -0.091 0.000 1.275 336 F CB -0.561 38.394 39.000 -0.075 0.000 1.008 336 F HN 0.124 nan 8.300 nan 0.000 0.480 337 A N 0.680 123.439 122.820 -0.100 0.000 1.902 337 A HA -0.149 4.146 4.320 -0.040 0.000 0.217 337 A C 2.263 179.541 177.584 -0.510 0.000 1.181 337 A CA 1.867 53.626 52.037 -0.463 0.000 0.623 337 A CB -1.263 17.079 19.000 -1.098 0.000 0.818 337 A HN 0.486 nan 8.150 nan 0.000 0.443 338 L N -0.723 120.288 121.223 -0.354 0.000 2.131 338 L HA -0.189 4.126 4.340 -0.040 0.000 0.210 338 L C 2.342 179.075 176.870 -0.229 0.000 1.092 338 L CA 1.215 55.960 54.840 -0.158 0.000 0.759 338 L CB -0.381 41.659 42.059 -0.032 0.000 0.903 338 L HN 0.226 nan 8.230 nan 0.000 0.435 339 K N -1.007 119.153 120.400 -0.399 0.000 2.116 339 K HA -0.019 4.277 4.320 -0.040 0.000 0.203 339 K C 1.834 178.030 176.600 -0.673 0.000 1.052 339 K CA 1.321 57.249 56.287 -0.598 0.000 0.952 339 K CB -0.431 31.506 32.500 -0.938 0.000 0.729 339 K HN 0.456 nan 8.250 nan 0.000 0.446 340 H N -0.494 118.350 119.070 -0.377 0.000 2.729 340 H HA 0.242 4.774 4.556 -0.040 0.000 0.263 340 H C 0.741 175.878 175.328 -0.318 0.000 0.961 340 H CA 0.383 56.247 56.048 -0.307 0.000 1.217 340 H CB 0.653 30.205 29.762 -0.349 0.000 1.447 340 H HN 0.052 nan 8.280 nan 0.000 0.496 341 L N -1.460 119.573 121.223 -0.317 0.000 2.928 341 L HA 0.404 4.720 4.340 -0.040 0.000 0.318 341 L C -2.422 174.346 176.870 -0.170 0.000 1.305 341 L CA -1.266 53.288 54.840 -0.476 0.000 0.756 341 L CB 1.192 42.413 42.059 -1.396 0.000 1.155 341 L HN -0.267 nan 8.230 nan 0.000 0.561 342 P HA -0.044 nan 4.420 nan 0.000 0.222 342 P C 1.331 178.814 177.300 0.306 0.000 1.147 342 P CA 1.598 64.832 63.100 0.224 0.000 0.790 342 P CB 0.227 32.001 31.700 0.125 0.000 0.780 343 G N -0.819 108.086 108.800 0.175 0.000 3.088 343 G HA2 -0.014 3.922 3.960 -0.040 0.000 0.217 343 G HA3 -0.014 3.922 3.960 -0.040 0.000 0.217 343 G C -0.127 174.869 174.900 0.159 0.000 1.159 343 G CA -0.094 45.091 45.100 0.143 0.000 0.760 343 G HN 0.244 nan 8.290 nan 0.000 0.550 344 D N 0.709 121.242 120.400 0.223 0.000 2.417 344 D HA 0.192 4.808 4.640 -0.040 0.000 0.250 344 D C -0.697 175.717 176.300 0.191 0.000 1.166 344 D CA -1.545 52.593 54.000 0.229 0.000 0.881 344 D CB 1.897 42.853 40.800 0.260 0.000 1.164 344 D HN -0.045 nan 8.370 nan 0.000 0.467 345 P HA -0.193 nan 4.420 nan 0.000 0.215 345 P C 1.467 178.805 177.300 0.063 0.000 1.153 345 P CA 1.087 64.226 63.100 0.066 0.000 0.853 345 P CB 0.038 31.770 31.700 0.053 0.000 0.788 346 M N -1.736 117.931 119.600 0.113 0.000 2.117 346 M HA -0.117 4.338 4.480 -0.040 0.000 0.262 346 M C 2.112 178.502 176.300 0.149 0.000 1.065 346 M CA 1.758 57.129 55.300 0.118 0.000 1.114 346 M CB -0.697 31.994 32.600 0.151 0.000 1.361 346 M HN -0.188 nan 8.290 nan 0.000 0.408 347 F N 0.347 120.325 119.950 0.046 0.000 2.102 347 F HA -0.254 4.248 4.527 -0.041 0.000 0.298 347 F C 1.952 177.776 175.800 0.040 0.000 1.105 347 F CA 1.538 59.559 58.000 0.035 0.000 1.239 347 F CB -0.104 38.922 39.000 0.043 0.000 0.991 347 F HN -0.019 nan 8.300 nan 0.000 0.474 348 K N 0.281 120.476 120.400 -0.342 0.000 2.063 348 K HA -0.219 4.077 4.320 -0.040 0.000 0.208 348 K C 1.854 178.315 176.600 -0.233 0.000 1.048 348 K CA 1.655 57.692 56.287 -0.416 0.000 0.928 348 K CB -0.486 31.900 32.500 -0.189 0.000 0.713 348 K HN 0.285 nan 8.250 nan 0.000 0.442 349 L N 0.867 122.030 121.223 -0.099 0.000 2.017 349 L HA -0.150 4.166 4.340 -0.040 0.000 0.208 349 L C 2.126 178.997 176.870 0.003 0.000 1.073 349 L CA 1.507 56.324 54.840 -0.039 0.000 0.745 349 L CB -0.637 41.413 42.059 -0.015 0.000 0.894 349 L HN 0.111 nan 8.230 nan 0.000 0.432 350 V N -0.423 119.497 119.914 0.009 0.000 2.407 350 V HA -0.201 3.895 4.120 -0.040 0.000 0.248 350 V C 2.473 178.626 176.094 0.099 0.000 1.055 350 V CA 1.855 64.188 62.300 0.055 0.000 1.049 350 V CB -1.204 30.610 31.823 -0.015 0.000 0.662 350 V HN 0.519 nan 8.190 nan 0.000 0.455 351 A N -1.005 121.775 122.820 -0.068 0.000 1.972 351 A HA -0.217 4.079 4.320 -0.040 0.000 0.219 351 A C 2.275 179.935 177.584 0.127 0.000 1.169 351 A CA 1.905 53.965 52.037 0.039 0.000 0.635 351 A CB -0.621 18.244 19.000 -0.225 0.000 0.810 351 A HN 0.695 nan 8.150 nan 0.000 0.446 352 Q N -1.052 118.774 119.800 0.043 0.000 2.079 352 Q HA -0.108 4.208 4.340 -0.040 0.000 0.200 352 Q C 1.851 177.921 176.000 0.117 0.000 0.974 352 Q CA 0.946 56.783 55.803 0.057 0.000 0.840 352 Q CB -0.146 28.598 28.738 0.010 0.000 0.898 352 Q HN 0.496 nan 8.270 nan 0.000 0.430 353 L N -0.155 121.167 121.223 0.165 0.000 2.083 353 L HA -0.216 4.100 4.340 -0.040 0.000 0.209 353 L C 2.025 179.061 176.870 0.276 0.000 1.083 353 L CA 1.669 56.626 54.840 0.195 0.000 0.752 353 L CB -1.424 40.798 42.059 0.271 0.000 0.899 353 L HN 0.369 nan 8.230 nan 0.000 0.433 354 Y N 0.896 121.334 120.300 0.230 0.000 2.256 354 Y HA -0.298 4.229 4.550 -0.039 0.000 0.288 354 Y C 2.227 178.246 175.900 0.199 0.000 1.155 354 Y CA 1.245 59.517 58.100 0.286 0.000 1.203 354 Y CB 0.239 38.907 38.460 0.345 0.000 0.980 354 Y HN 0.225 nan 8.280 nan 0.000 0.530 355 K N -0.530 119.937 120.400 0.112 0.000 2.365 355 K HA 0.016 4.311 4.320 -0.040 0.000 0.197 355 K C 1.267 177.871 176.600 0.007 0.000 1.042 355 K CA 1.024 57.303 56.287 -0.013 0.000 0.987 355 K CB 0.265 32.758 32.500 -0.011 0.000 0.779 355 K HN 0.393 nan 8.250 nan 0.000 0.484 356 I N -0.487 120.102 120.570 0.032 0.000 3.132 356 I HA -0.121 4.025 4.170 -0.040 0.000 0.255 356 I C 2.070 178.134 176.117 -0.088 0.000 1.118 356 I CA 0.147 61.439 61.300 -0.013 0.000 1.463 356 I CB -0.230 37.773 38.000 0.006 0.000 1.356 356 I HN -0.248 nan 8.210 nan 0.000 0.463 357 V N 2.328 122.157 119.914 -0.141 0.000 2.236 357 V HA -0.256 3.840 4.120 -0.040 0.000 0.255 357 V C -0.398 175.477 176.094 -0.364 0.000 1.068 357 V CA 2.684 64.758 62.300 -0.376 0.000 1.044 357 V CB -1.991 29.351 31.823 -0.802 0.000 0.653 357 V HN 0.287 nan 8.190 nan 0.000 0.448 358 P HA -0.122 nan 4.420 nan 0.000 0.216 358 P C 1.199 178.310 177.300 -0.315 0.000 1.150 358 P CA 1.727 64.629 63.100 -0.330 0.000 0.837 358 P CB -0.260 31.178 31.700 -0.436 0.000 0.786 359 N N -0.906 117.675 118.700 -0.198 0.000 2.120 359 N HA -0.102 4.614 4.740 -0.040 0.000 0.188 359 N C 1.583 177.018 175.510 -0.125 0.000 1.024 359 N CA 0.843 53.816 53.050 -0.127 0.000 0.852 359 N CB -0.606 37.847 38.487 -0.057 0.000 1.003 359 N HN -0.086 nan 8.380 nan 0.000 0.424 360 V N 1.298 121.102 119.914 -0.183 0.000 2.358 360 V HA -0.161 3.935 4.120 -0.040 0.000 0.246 360 V C 2.129 178.015 176.094 -0.347 0.000 1.047 360 V CA 1.326 63.461 62.300 -0.274 0.000 1.035 360 V CB -0.521 31.046 31.823 -0.428 0.000 0.658 360 V HN 0.312 nan 8.190 nan 0.000 0.452 361 L N -0.871 120.148 121.223 -0.340 0.000 2.083 361 L HA -0.196 4.119 4.340 -0.040 0.000 0.209 361 L C 2.407 179.159 176.870 -0.196 0.000 1.083 361 L CA 1.411 56.075 54.840 -0.294 0.000 0.752 361 L CB -0.485 41.403 42.059 -0.286 0.000 0.899 361 L HN 0.302 nan 8.230 nan 0.000 0.433 362 L N -0.343 120.770 121.223 -0.184 0.000 2.083 362 L HA -0.234 4.082 4.340 -0.040 0.000 0.209 362 L C 2.633 179.483 176.870 -0.034 0.000 1.083 362 L CA 1.285 56.057 54.840 -0.113 0.000 0.752 362 L CB -0.368 41.624 42.059 -0.111 0.000 0.899 362 L HN 0.307 nan 8.230 nan 0.000 0.433 363 E N -0.153 120.046 120.200 -0.002 0.000 2.023 363 E HA -0.337 3.989 4.350 -0.040 0.000 0.196 363 E C 2.182 178.887 176.600 0.175 0.000 1.003 363 E CA 1.672 58.147 56.400 0.123 0.000 0.809 363 E CB -0.158 29.703 29.700 0.268 0.000 0.755 363 E HN 0.439 nan 8.360 nan 0.000 0.449 364 Q N -0.338 119.552 119.800 0.150 0.000 2.197 364 Q HA -0.170 4.146 4.340 -0.040 0.000 0.207 364 Q C 0.982 177.040 176.000 0.096 0.000 0.984 364 Q CA 1.363 57.284 55.803 0.196 0.000 0.869 364 Q CB -0.304 28.445 28.738 0.018 0.000 0.906 364 Q HN 0.580 nan 8.270 nan 0.000 0.426 365 G N -1.291 107.529 108.800 0.033 0.000 2.221 365 G HA2 -0.293 3.643 3.960 -0.040 0.000 0.265 365 G HA3 -0.293 3.643 3.960 -0.040 0.000 0.265 365 G C 0.371 175.274 174.900 0.007 0.000 1.041 365 G CA 0.685 45.795 45.100 0.017 0.000 0.807 365 G HN 0.599 nan 8.290 nan 0.000 0.502 366 A N -0.823 121.992 122.820 -0.008 0.000 1.988 366 A HA 0.835 5.131 4.320 -0.040 0.000 0.198 366 A C 1.657 179.229 177.584 -0.020 0.000 1.507 366 A CA 1.349 53.380 52.037 -0.009 0.000 0.901 366 A CB -0.269 18.730 19.000 -0.003 0.000 1.007 366 A HN 2.110 nan 8.150 nan 0.000 0.502 367 A N 0.258 123.054 122.820 -0.040 0.000 2.520 367 A HA 0.497 4.792 4.320 -0.040 0.000 0.245 367 A C 1.297 178.864 177.584 -0.029 0.000 1.072 367 A CA 0.452 52.465 52.037 -0.039 0.000 0.761 367 A CB 0.161 19.123 19.000 -0.064 0.000 1.004 367 A HN 1.251 nan 8.150 nan 0.000 0.499 368 A N 2.450 125.268 122.820 -0.004 0.000 1.970 368 A HA 0.073 4.369 4.320 -0.040 0.000 0.216 368 A C 1.019 178.620 177.584 0.029 0.000 1.170 368 A CA 1.397 53.443 52.037 0.015 0.000 0.645 368 A CB -0.236 18.781 19.000 0.028 0.000 0.816 368 A HN 0.898 nan 8.150 nan 0.000 0.447 369 N N -0.575 118.144 118.700 0.031 0.000 2.531 369 N HA 0.347 5.062 4.740 -0.040 0.000 0.268 369 N C -2.792 172.688 175.510 -0.051 0.000 1.023 369 N CA -2.015 51.072 53.050 0.061 0.000 0.896 369 N CB 1.901 40.488 38.487 0.167 0.000 1.233 369 N HN -0.115 nan 8.380 nan 0.000 0.512 370 P HA 0.194 nan 4.420 nan 0.000 0.262 370 P C -0.603 176.452 177.300 -0.409 0.000 1.304 370 P CA 0.055 62.907 63.100 -0.413 0.000 0.859 370 P CB -0.177 31.154 31.700 -0.616 0.000 1.310 371 W N 2.166 123.536 121.300 0.116 0.000 2.359 371 W HA 0.383 5.018 4.660 -0.042 0.000 0.344 371 W C -1.928 174.428 176.519 -0.271 0.000 1.170 371 W CA -2.684 54.675 57.345 0.024 0.000 1.296 371 W CB -0.280 29.164 29.460 -0.027 0.000 1.197 371 W HN -0.214 nan 8.180 nan 0.000 0.618 372 P HA 0.058 nan 4.420 nan 0.000 0.275 372 P C -0.873 176.117 177.300 -0.517 0.000 1.228 372 P CA -0.178 62.249 63.100 -1.123 0.000 0.786 372 P CB 0.832 31.491 31.700 -1.735 0.000 0.927 373 N N 0.021 118.536 118.700 -0.308 0.000 2.592 373 N HA 0.178 4.894 4.740 -0.040 0.000 0.292 373 N C 0.922 176.434 175.510 0.004 0.000 1.260 373 N CA -1.014 51.995 53.050 -0.069 0.000 0.910 373 N CB -0.285 38.251 38.487 0.082 0.000 1.257 373 N HN 0.023 nan 8.380 nan 0.000 0.569 374 V N -0.074 119.833 119.914 -0.012 0.000 2.439 374 V HA -0.283 3.813 4.120 -0.040 0.000 0.253 374 V C 0.811 176.905 176.094 -0.000 0.000 1.074 374 V CA 2.266 64.521 62.300 -0.075 0.000 1.076 374 V CB -0.783 30.862 31.823 -0.298 0.000 0.664 374 V HN 0.632 nan 8.190 nan 0.000 0.461 375 D N 0.168 120.601 120.400 0.056 0.000 2.264 375 D HA -0.065 4.551 4.640 -0.040 0.000 0.208 375 D C 2.109 178.491 176.300 0.138 0.000 0.966 375 D CA 1.306 55.373 54.000 0.113 0.000 0.864 375 D CB -0.133 40.764 40.800 0.162 0.000 0.933 375 D HN 0.603 nan 8.370 nan 0.000 0.499 376 A N -0.035 122.868 122.820 0.138 0.000 2.067 376 A HA -0.177 4.118 4.320 -0.040 0.000 0.219 376 A C 1.858 179.570 177.584 0.214 0.000 1.158 376 A CA 1.240 53.386 52.037 0.182 0.000 0.661 376 A CB -0.258 18.787 19.000 0.074 0.000 0.801 376 A HN 0.234 nan 8.150 nan 0.000 0.452 377 H N -1.367 117.763 119.070 0.100 0.000 3.255 377 H HA 0.090 4.621 4.556 -0.041 0.000 0.256 377 H C 2.243 177.541 175.328 -0.051 0.000 1.049 377 H CA 1.029 57.053 56.048 -0.041 0.000 1.202 377 H CB 0.424 29.966 29.762 -0.366 0.000 1.497 377 H HN 0.599 nan 8.280 nan 0.000 0.503 378 S N -0.577 115.190 115.700 0.113 0.000 2.355 378 S HA -0.081 4.365 4.470 -0.040 0.000 0.222 378 S C 2.349 176.958 174.600 0.014 0.000 1.031 378 S CA 1.156 59.392 58.200 0.060 0.000 0.993 378 S CB -0.891 62.339 63.200 0.049 0.000 0.859 378 S HN 0.356 nan 8.310 nan 0.000 0.453 379 G N 1.191 109.977 108.800 -0.025 0.000 2.432 379 G HA2 -0.097 3.839 3.960 -0.040 0.000 0.219 379 G HA3 -0.097 3.839 3.960 -0.040 0.000 0.219 379 G C 1.412 176.305 174.900 -0.012 0.000 1.135 379 G CA 0.913 45.888 45.100 -0.208 0.000 0.767 379 G HN 0.471 nan 8.290 nan 0.000 0.550 380 V N 1.013 120.989 119.914 0.103 0.000 2.427 380 V HA -0.105 3.991 4.120 -0.040 0.000 0.248 380 V C 2.888 179.080 176.094 0.164 0.000 1.051 380 V CA 1.257 63.651 62.300 0.156 0.000 1.048 380 V CB -0.318 31.599 31.823 0.156 0.000 0.666 380 V HN 0.368 nan 8.190 nan 0.000 0.456 381 L N -0.690 120.614 121.223 0.134 0.000 2.017 381 L HA -0.192 4.124 4.340 -0.040 0.000 0.208 381 L C 2.427 179.450 176.870 0.256 0.000 1.073 381 L CA 1.622 56.552 54.840 0.150 0.000 0.745 381 L CB -0.762 41.311 42.059 0.024 0.000 0.894 381 L HN 0.306 nan 8.230 nan 0.000 0.432 382 L N -0.529 120.758 121.223 0.106 0.000 2.017 382 L HA -0.223 4.093 4.340 -0.040 0.000 0.208 382 L C 2.836 179.837 176.870 0.217 0.000 1.073 382 L CA 1.273 56.185 54.840 0.119 0.000 0.745 382 L CB -0.886 41.057 42.059 -0.193 0.000 0.894 382 L HN 0.358 nan 8.230 nan 0.000 0.432 383 Q N 0.215 120.142 119.800 0.211 0.000 2.077 383 Q HA -0.305 4.011 4.340 -0.040 0.000 0.206 383 Q C 2.312 178.409 176.000 0.162 0.000 0.989 383 Q CA 2.250 58.186 55.803 0.221 0.000 0.853 383 Q CB -0.582 28.295 28.738 0.231 0.000 0.907 383 Q HN 0.572 nan 8.270 nan 0.000 0.418 384 Y N 0.418 120.736 120.300 0.032 0.000 2.165 384 Y HA -0.269 4.256 4.550 -0.041 0.000 0.286 384 Y C 1.440 177.219 175.900 -0.202 0.000 1.155 384 Y CA 2.059 60.093 58.100 -0.111 0.000 1.164 384 Y CB -0.623 37.703 38.460 -0.223 0.000 0.978 384 Y HN 0.158 nan 8.280 nan 0.000 0.513 385 Y N 0.088 120.459 120.300 0.118 0.000 2.578 385 Y HA 0.201 4.727 4.550 -0.041 0.000 0.297 385 Y C 1.901 177.704 175.900 -0.162 0.000 1.176 385 Y CA 0.683 58.745 58.100 -0.065 0.000 1.315 385 Y CB -0.113 38.400 38.460 0.088 0.000 1.031 385 Y HN 0.330 nan 8.280 nan 0.000 0.524 386 G N 0.059 108.857 108.800 -0.002 0.000 2.179 386 G HA2 -0.307 3.629 3.960 -0.040 0.000 0.220 386 G HA3 -0.307 3.629 3.960 -0.040 0.000 0.220 386 G C 0.398 175.367 174.900 0.115 0.000 0.990 386 G CA -0.011 45.112 45.100 0.039 0.000 0.646 386 G HN 0.315 nan 8.290 nan 0.000 0.517 387 M N 3.172 122.815 119.600 0.072 0.000 2.852 387 M HA 0.440 4.896 4.480 -0.040 0.000 0.321 387 M C 1.546 177.985 176.300 0.232 0.000 1.337 387 M CA 0.597 55.981 55.300 0.140 0.000 1.406 387 M CB 0.089 32.682 32.600 -0.011 0.000 1.152 387 M HN 0.320 nan 8.290 nan 0.000 0.508 388 T N -1.300 113.332 114.554 0.130 0.000 3.122 388 T HA 0.222 4.548 4.350 -0.040 0.000 0.250 388 T C 0.014 174.669 174.700 -0.076 0.000 1.067 388 T CA -0.151 62.002 62.100 0.089 0.000 0.966 388 T CB -0.248 68.639 68.868 0.032 0.000 1.002 388 T HN 0.579 nan 8.240 nan 0.000 0.542 389 E N 2.742 122.826 120.200 -0.193 0.000 1.856 389 E HA 0.252 4.578 4.350 -0.040 0.000 0.263 389 E C 1.587 177.872 176.600 -0.524 0.000 1.137 389 E CA -0.311 55.813 56.400 -0.460 0.000 1.007 389 E CB 0.433 29.494 29.700 -1.066 0.000 1.117 389 E HN 0.599 nan 8.360 nan 0.000 0.438 390 M N 0.380 119.587 119.600 -0.656 0.000 2.149 390 M HA -0.218 4.238 4.480 -0.040 0.000 0.261 390 M C 0.683 176.654 176.300 -0.548 0.000 1.064 390 M CA 1.781 56.438 55.300 -1.072 0.000 1.102 390 M CB -0.368 31.979 32.600 -0.421 0.000 1.369 390 M HN 0.261 nan 8.290 nan 0.000 0.408 391 N N -0.603 117.964 118.700 -0.222 0.000 2.635 391 N HA -0.142 4.574 4.740 -0.040 0.000 0.191 391 N C 1.230 176.726 175.510 -0.024 0.000 1.155 391 N CA 0.851 53.858 53.050 -0.071 0.000 0.927 391 N CB -0.131 38.290 38.487 -0.110 0.000 0.976 391 N HN 0.474 nan 8.380 nan 0.000 0.448 392 Y N -0.112 120.110 120.300 -0.130 0.000 2.509 392 Y HA 0.020 4.549 4.550 -0.035 0.000 0.270 392 Y C 1.386 177.424 175.900 0.229 0.000 1.103 392 Y CA 0.194 58.352 58.100 0.096 0.000 1.278 392 Y CB 0.005 38.615 38.460 0.250 0.000 1.087 392 Y HN -0.035 nan 8.280 nan 0.000 0.542 393 Y N 0.545 120.920 120.300 0.124 0.000 2.132 393 Y HA -0.320 4.205 4.550 -0.043 0.000 0.280 393 Y C 2.548 178.462 175.900 0.023 0.000 1.193 393 Y CA 1.694 59.832 58.100 0.064 0.000 1.157 393 Y CB -1.700 36.841 38.460 0.135 0.000 0.966 393 Y HN 0.090 nan 8.280 nan 0.000 0.511 394 T N -0.492 114.200 114.554 0.230 0.000 2.881 394 T HA -0.110 4.216 4.350 -0.040 0.000 0.270 394 T C 2.233 176.978 174.700 0.074 0.000 1.068 394 T CA 1.163 63.375 62.100 0.186 0.000 1.131 394 T CB -0.625 68.334 68.868 0.152 0.000 0.871 394 T HN 0.162 nan 8.240 nan 0.000 0.479 395 V N 1.553 121.405 119.914 -0.103 0.000 2.407 395 V HA -0.108 3.988 4.120 -0.040 0.000 0.248 395 V C 2.451 178.521 176.094 -0.039 0.000 1.055 395 V CA 1.327 63.528 62.300 -0.165 0.000 1.049 395 V CB -0.643 30.875 31.823 -0.508 0.000 0.662 395 V HN 0.486 nan 8.190 nan 0.000 0.455 396 L N -1.317 119.863 121.223 -0.073 0.000 2.046 396 L HA -0.182 4.134 4.340 -0.040 0.000 0.208 396 L C 2.459 179.455 176.870 0.211 0.000 1.077 396 L CA 1.630 56.477 54.840 0.012 0.000 0.747 396 L CB -0.707 41.160 42.059 -0.319 0.000 0.896 396 L HN 0.326 nan 8.230 nan 0.000 0.432 397 F N 1.392 121.373 119.950 0.052 0.000 2.134 397 F HA -0.113 4.401 4.527 -0.021 0.000 0.299 397 F C 2.250 178.116 175.800 0.110 0.000 1.097 397 F CA 1.214 59.237 58.000 0.038 0.000 1.264 397 F CB -1.045 37.944 39.000 -0.018 0.000 1.001 397 F HN -0.016 nan 8.300 nan 0.000 0.479 398 G N 0.140 109.090 108.800 0.250 0.000 2.459 398 G HA2 -0.244 3.692 3.960 -0.040 0.000 0.217 398 G HA3 -0.244 3.692 3.960 -0.040 0.000 0.217 398 G C 1.921 177.044 174.900 0.372 0.000 1.183 398 G CA 1.490 46.700 45.100 0.185 0.000 0.776 398 G HN 0.308 nan 8.290 nan 0.000 0.552 399 V N 0.870 120.952 119.914 0.281 0.000 2.324 399 V HA -0.219 3.876 4.120 -0.040 0.000 0.250 399 V C 3.073 179.358 176.094 0.318 0.000 1.060 399 V CA 2.381 64.815 62.300 0.223 0.000 1.042 399 V CB -0.505 31.327 31.823 0.016 0.000 0.650 399 V HN 0.521 nan 8.190 nan 0.000 0.450 400 S N -0.181 115.748 115.700 0.380 0.000 2.355 400 S HA -0.241 4.204 4.470 -0.040 0.000 0.222 400 S C 2.184 177.015 174.600 0.386 0.000 1.031 400 S CA 1.644 60.095 58.200 0.418 0.000 0.993 400 S CB -0.312 63.157 63.200 0.448 0.000 0.859 400 S HN 0.457 nan 8.310 nan 0.000 0.453 401 R N 1.702 122.469 120.500 0.446 0.000 2.159 401 R HA 0.137 4.453 4.340 -0.040 0.000 0.237 401 R C 2.190 178.735 176.300 0.407 0.000 1.131 401 R CA 1.623 57.979 56.100 0.426 0.000 0.982 401 R CB -1.398 29.105 30.300 0.340 0.000 0.868 401 R HN 0.463 nan 8.270 nan 0.000 0.453 402 A N 0.753 123.811 122.820 0.398 0.000 1.917 402 A HA -0.183 4.112 4.320 -0.040 0.000 0.219 402 A C 2.206 179.811 177.584 0.036 0.000 1.182 402 A CA 1.802 53.871 52.037 0.054 0.000 0.633 402 A CB -0.741 18.000 19.000 -0.431 0.000 0.819 402 A HN 0.373 nan 8.150 nan 0.000 0.448 403 L N -1.037 120.236 121.223 0.084 0.000 2.021 403 L HA -0.239 4.077 4.340 -0.040 0.000 0.215 403 L C 2.742 179.778 176.870 0.277 0.000 1.074 403 L CA 1.585 56.533 54.840 0.180 0.000 0.760 403 L CB -1.035 41.143 42.059 0.199 0.000 0.889 403 L HN 0.515 nan 8.230 nan 0.000 0.433 404 G N -0.322 108.637 108.800 0.264 0.000 2.437 404 G HA2 -0.089 3.847 3.960 -0.040 0.000 0.212 404 G HA3 -0.089 3.847 3.960 -0.040 0.000 0.212 404 G C 1.637 176.720 174.900 0.306 0.000 1.174 404 G CA 0.750 46.020 45.100 0.284 0.000 0.811 404 G HN 0.302 nan 8.290 nan 0.000 0.537 405 V N -0.443 119.676 119.914 0.343 0.000 2.515 405 V HA 0.023 4.119 4.120 -0.040 0.000 0.250 405 V C 2.604 178.840 176.094 0.237 0.000 1.058 405 V CA 1.320 63.832 62.300 0.353 0.000 1.064 405 V CB -0.547 31.510 31.823 0.389 0.000 0.675 405 V HN 0.284 nan 8.190 nan 0.000 0.461 406 L N 0.406 121.734 121.223 0.175 0.000 2.156 406 L HA 0.053 4.369 4.340 -0.040 0.000 0.208 406 L C 3.030 179.985 176.870 0.142 0.000 1.095 406 L CA 1.341 56.242 54.840 0.101 0.000 0.770 406 L CB -0.836 41.216 42.059 -0.012 0.000 0.914 406 L HN 0.439 nan 8.230 nan 0.000 0.439 407 A N -0.089 122.840 122.820 0.181 0.000 1.902 407 A HA -0.280 4.015 4.320 -0.040 0.000 0.217 407 A C 2.200 179.850 177.584 0.110 0.000 1.181 407 A CA 1.881 53.971 52.037 0.088 0.000 0.623 407 A CB -0.487 18.481 19.000 -0.054 0.000 0.818 407 A HN 0.390 nan 8.150 nan 0.000 0.443 408 Q N -0.682 119.158 119.800 0.066 0.000 2.119 408 Q HA -0.113 4.203 4.340 -0.040 0.000 0.201 408 Q C 1.795 177.849 176.000 0.091 0.000 0.972 408 Q CA 1.555 57.353 55.803 -0.008 0.000 0.847 408 Q CB -0.552 27.958 28.738 -0.381 0.000 0.903 408 Q HN 0.431 nan 8.270 nan 0.000 0.433 409 L N 0.214 121.498 121.223 0.103 0.000 2.043 409 L HA -0.154 4.161 4.340 -0.040 0.000 0.212 409 L C 2.069 178.959 176.870 0.032 0.000 1.075 409 L CA 1.773 56.658 54.840 0.076 0.000 0.752 409 L CB -0.692 41.397 42.059 0.048 0.000 0.891 409 L HN 0.417 nan 8.230 nan 0.000 0.432 410 I N -2.404 118.183 120.570 0.029 0.000 2.286 410 I HA -0.338 3.808 4.170 -0.040 0.000 0.248 410 I C 2.152 178.165 176.117 -0.173 0.000 1.115 410 I CA 1.568 62.855 61.300 -0.022 0.000 1.392 410 I CB -0.439 37.558 38.000 -0.005 0.000 1.065 410 I HN 0.353 nan 8.210 nan 0.000 0.418 411 W N 0.831 122.066 121.300 -0.108 0.000 2.409 411 W HA -0.132 4.501 4.660 -0.045 0.000 0.299 411 W C 2.928 179.256 176.519 -0.318 0.000 1.203 411 W CA 1.088 58.303 57.345 -0.216 0.000 1.298 411 W CB -0.514 28.806 29.460 -0.235 0.000 1.127 411 W HN -0.055 nan 8.180 nan 0.000 0.528 412 S N 0.238 115.920 115.700 -0.029 0.000 2.365 412 S HA -0.232 4.214 4.470 -0.040 0.000 0.225 412 S C 1.894 176.408 174.600 -0.144 0.000 1.039 412 S CA 1.326 59.442 58.200 -0.140 0.000 1.033 412 S CB -0.361 62.926 63.200 0.145 0.000 0.887 412 S HN 0.141 nan 8.310 nan 0.000 0.447 413 R N 1.370 121.860 120.500 -0.017 0.000 2.075 413 R HA 0.149 4.465 4.340 -0.040 0.000 0.232 413 R C 2.554 178.913 176.300 0.099 0.000 1.126 413 R CA 1.333 57.485 56.100 0.087 0.000 0.963 413 R CB -1.411 28.943 30.300 0.091 0.000 0.858 413 R HN 0.455 nan 8.270 nan 0.000 0.435 414 A N 1.012 123.827 122.820 -0.009 0.000 1.940 414 A HA -0.102 4.194 4.320 -0.040 0.000 0.219 414 A C 2.132 179.647 177.584 -0.115 0.000 1.176 414 A CA 1.227 53.179 52.037 -0.143 0.000 0.631 414 A CB -0.489 18.123 19.000 -0.646 0.000 0.814 414 A HN 0.248 nan 8.150 nan 0.000 0.446 415 L N -1.126 119.990 121.223 -0.178 0.000 2.591 415 L HA 0.227 4.543 4.340 -0.040 0.000 0.228 415 L C 1.525 178.352 176.870 -0.073 0.000 1.133 415 L CA 0.360 55.077 54.840 -0.206 0.000 0.880 415 L CB -0.451 41.315 42.059 -0.488 0.000 1.033 415 L HN 0.536 nan 8.230 nan 0.000 0.450 416 G N 0.103 108.908 108.800 0.007 0.000 2.221 416 G HA2 -0.295 3.641 3.960 -0.040 0.000 0.265 416 G HA3 -0.295 3.641 3.960 -0.040 0.000 0.265 416 G C 0.056 175.113 174.900 0.263 0.000 1.041 416 G CA -0.409 44.772 45.100 0.136 0.000 0.807 416 G HN 0.106 nan 8.290 nan 0.000 0.502 417 F N 1.258 121.278 119.950 0.116 0.000 2.578 417 F HA 0.293 4.792 4.527 -0.045 0.000 0.381 417 F C -0.216 175.631 175.800 0.079 0.000 1.069 417 F CA -1.856 56.203 58.000 0.098 0.000 1.231 417 F CB 0.144 39.200 39.000 0.094 0.000 1.086 417 F HN 0.107 nan 8.300 nan 0.000 0.564 418 P HA 0.207 nan 4.420 nan 0.000 0.312 418 P C -0.644 176.719 177.300 0.106 0.000 1.308 418 P CA -0.706 62.488 63.100 0.157 0.000 0.743 418 P CB 0.903 32.675 31.700 0.120 0.000 1.364 419 L N 0.284 121.559 121.223 0.086 0.000 2.513 419 L HA 0.036 4.352 4.340 -0.040 0.000 0.272 419 L C 0.634 177.539 176.870 0.058 0.000 1.187 419 L CA 0.278 55.156 54.840 0.063 0.000 0.895 419 L CB -0.496 41.598 42.059 0.058 0.000 1.147 419 L HN 0.315 nan 8.230 nan 0.000 0.483 420 E N 5.875 126.110 120.200 0.059 0.000 2.104 420 E HA 0.131 4.456 4.350 -0.040 0.000 0.278 420 E C -0.689 175.952 176.600 0.069 0.000 1.127 420 E CA -0.377 56.075 56.400 0.087 0.000 0.897 420 E CB 0.279 30.072 29.700 0.155 0.000 1.043 420 E HN 0.382 nan 8.360 nan 0.000 0.410 421 R N 5.636 126.170 120.500 0.057 0.000 2.985 421 R HA 0.270 4.586 4.340 -0.040 0.000 0.259 421 R C -2.612 173.708 176.300 0.034 0.000 1.815 421 R CA -1.430 54.695 56.100 0.042 0.000 1.278 421 R CB 0.586 30.907 30.300 0.035 0.000 1.403 421 R HN 0.542 nan 8.270 nan 0.000 0.534 422 P HA 0.378 nan 4.420 nan 0.000 0.282 422 P C -0.890 176.416 177.300 0.010 0.000 1.287 422 P CA -0.697 62.415 63.100 0.021 0.000 0.792 422 P CB 1.017 32.731 31.700 0.024 0.000 1.163 423 K N 0.368 120.768 120.400 0.001 0.000 2.201 423 K HA 0.436 4.732 4.320 -0.040 0.000 0.278 423 K C -0.061 176.529 176.600 -0.016 0.000 1.027 423 K CA -0.329 55.955 56.287 -0.006 0.000 0.909 423 K CB 0.405 32.901 32.500 -0.007 0.000 1.062 423 K HN 0.592 nan 8.250 nan 0.000 0.465 424 S N 3.353 119.041 115.700 -0.020 0.000 2.747 424 S HA 0.776 5.222 4.470 -0.040 0.000 0.300 424 S C -0.403 174.173 174.600 -0.040 0.000 1.121 424 S CA -0.885 57.294 58.200 -0.035 0.000 0.995 424 S CB 1.152 64.331 63.200 -0.034 0.000 1.113 424 S HN 0.647 nan 8.310 nan 0.000 0.547 425 M N 1.396 120.960 119.600 -0.061 0.000 2.618 425 M HA 0.540 4.996 4.480 -0.040 0.000 0.281 425 M C -0.851 175.408 176.300 -0.068 0.000 1.267 425 M CA -0.187 55.078 55.300 -0.058 0.000 0.845 425 M CB 2.474 35.030 32.600 -0.073 0.000 1.732 425 M HN 1.025 nan 8.290 nan 0.000 0.461 426 S N -0.465 115.210 115.700 -0.042 0.000 2.722 426 S HA 0.479 4.925 4.470 -0.040 0.000 0.292 426 S C 0.541 175.133 174.600 -0.014 0.000 1.135 426 S CA -0.425 57.757 58.200 -0.029 0.000 1.003 426 S CB 1.265 64.462 63.200 -0.006 0.000 1.067 426 S HN 0.745 nan 8.310 nan 0.000 0.546 427 T N 1.301 115.871 114.554 0.028 0.000 2.720 427 T HA -0.122 4.204 4.350 -0.040 0.000 0.268 427 T C 1.155 175.900 174.700 0.076 0.000 1.037 427 T CA 1.858 64.019 62.100 0.103 0.000 1.144 427 T CB -0.627 68.341 68.868 0.166 0.000 0.864 427 T HN 0.637 nan 8.240 nan 0.000 0.444 428 D N 0.631 121.058 120.400 0.046 0.000 2.092 428 D HA -0.050 4.566 4.640 -0.040 0.000 0.193 428 D C 2.375 178.691 176.300 0.027 0.000 0.994 428 D CA 1.427 55.447 54.000 0.033 0.000 0.828 428 D CB -0.845 39.968 40.800 0.023 0.000 0.963 428 D HN 0.445 nan 8.370 nan 0.000 0.450 429 G N 1.101 109.911 108.800 0.018 0.000 2.491 429 G HA2 -0.255 3.681 3.960 -0.040 0.000 0.218 429 G HA3 -0.255 3.681 3.960 -0.040 0.000 0.218 429 G C 1.792 176.701 174.900 0.016 0.000 1.180 429 G CA 0.476 45.583 45.100 0.011 0.000 0.774 429 G HN 0.274 nan 8.290 nan 0.000 0.562 430 L N 0.141 121.376 121.223 0.020 0.000 2.012 430 L HA -0.062 4.254 4.340 -0.040 0.000 0.210 430 L C 2.959 179.858 176.870 0.049 0.000 1.073 430 L CA 1.088 55.947 54.840 0.033 0.000 0.748 430 L CB -0.276 41.815 42.059 0.053 0.000 0.891 430 L HN 0.272 nan 8.230 nan 0.000 0.431 431 I N -0.300 120.305 120.570 0.057 0.000 2.208 431 I HA -0.304 3.841 4.170 -0.040 0.000 0.245 431 I C 2.633 178.769 176.117 0.032 0.000 1.097 431 I CA 1.343 62.673 61.300 0.049 0.000 1.363 431 I CB -0.470 37.557 38.000 0.045 0.000 1.051 431 I HN 0.244 nan 8.210 nan 0.000 0.413 432 A N 0.320 123.155 122.820 0.026 0.000 2.067 432 A HA 0.014 4.309 4.320 -0.040 0.000 0.217 432 A C 1.357 178.951 177.584 0.016 0.000 1.156 432 A CA 0.312 52.360 52.037 0.018 0.000 0.683 432 A CB -0.452 18.556 19.000 0.015 0.000 0.808 432 A HN 0.276 nan 8.150 nan 0.000 0.455 433 L N 0.000 121.233 121.223 0.017 0.000 2.949 433 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 433 L CA 0.000 54.848 54.840 0.014 0.000 0.813 433 L CB 0.000 42.066 42.059 0.012 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502