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 2opr_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFXXXXXXIP HPAGLEKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWXXX XXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.628 176.600 0.047 0.000 1.382 6 E CA 0.000 56.424 56.400 0.039 0.000 0.976 6 E CB 0.000 29.720 29.700 0.033 0.000 0.812 7 T N -0.830 113.752 114.554 0.047 0.000 3.012 7 T HA 0.466 4.818 4.350 0.005 0.000 0.330 7 T C -0.683 174.046 174.700 0.049 0.000 1.321 7 T CA -0.494 61.639 62.100 0.055 0.000 1.067 7 T CB 1.531 70.440 68.868 0.068 0.000 1.235 7 T HN 0.756 nan 8.240 nan 0.000 0.479 8 V N 3.470 123.411 119.914 0.045 0.000 2.461 8 V HA 0.547 4.670 4.120 0.005 0.000 0.275 8 V C -2.050 174.078 176.094 0.057 0.000 1.047 8 V CA -2.232 60.092 62.300 0.040 0.000 0.955 8 V CB 0.727 32.561 31.823 0.018 0.000 0.988 8 V HN 0.857 nan 8.190 nan 0.000 0.471 9 P HA 0.042 nan 4.420 nan 0.000 0.245 9 P C -0.030 177.326 177.300 0.094 0.000 1.670 9 P CA 0.134 63.284 63.100 0.084 0.000 1.146 9 P CB -0.199 31.547 31.700 0.076 0.000 1.954 10 V N 3.160 123.118 119.914 0.074 0.000 2.740 10 V HA 0.083 4.206 4.120 0.005 0.000 0.303 10 V C 0.986 177.137 176.094 0.096 0.000 1.054 10 V CA 0.422 62.737 62.300 0.026 0.000 1.106 10 V CB 0.220 31.934 31.823 -0.182 0.000 0.957 10 V HN 0.369 nan 8.190 nan 0.000 0.486 11 K N 3.334 123.810 120.400 0.127 0.000 2.444 11 K HA 0.656 4.979 4.320 0.005 0.000 0.252 11 K C -1.171 175.565 176.600 0.228 0.000 0.993 11 K CA -1.003 55.428 56.287 0.241 0.000 0.847 11 K CB 2.352 34.949 32.500 0.161 0.000 1.340 11 K HN 0.396 nan 8.250 nan 0.000 0.446 12 L N 1.780 123.144 121.223 0.235 0.000 2.399 12 L HA 0.299 4.641 4.340 0.005 0.000 0.266 12 L C 0.340 177.233 176.870 0.038 0.000 1.114 12 L CA -0.521 54.390 54.840 0.117 0.000 0.804 12 L CB 0.556 42.594 42.059 -0.034 0.000 1.146 12 L HN 0.385 nan 8.230 nan 0.000 0.451 13 K N 2.121 122.522 120.400 0.001 0.000 2.485 13 K HA 0.061 4.383 4.320 0.005 0.000 0.277 13 K C -2.237 174.356 176.600 -0.010 0.000 0.990 13 K CA -1.325 54.948 56.287 -0.024 0.000 0.994 13 K CB -0.080 32.399 32.500 -0.035 0.000 0.906 13 K HN 0.265 nan 8.250 nan 0.000 0.488 14 P HA -0.172 nan 4.420 nan 0.000 0.259 14 P C 0.535 177.837 177.300 0.003 0.000 1.155 14 P CA 1.337 64.439 63.100 0.002 0.000 0.759 14 P CB 0.256 31.955 31.700 -0.002 0.000 0.753 15 G N 2.261 111.068 108.800 0.012 0.000 2.196 15 G HA2 -0.277 3.686 3.960 0.005 0.000 0.268 15 G HA3 -0.277 3.686 3.960 0.005 0.000 0.268 15 G C 0.242 175.146 174.900 0.005 0.000 0.975 15 G CA -0.154 44.953 45.100 0.013 0.000 0.648 15 G HN 0.413 nan 8.290 nan 0.000 0.538 16 M N 0.573 120.167 119.600 -0.010 0.000 2.249 16 M HA 0.490 4.973 4.480 0.005 0.000 0.351 16 M C 0.177 176.439 176.300 -0.064 0.000 1.180 16 M CA -0.569 54.712 55.300 -0.031 0.000 1.127 16 M CB 1.125 33.700 32.600 -0.042 0.000 1.546 16 M HN 0.264 nan 8.290 nan 0.000 0.461 17 D N 0.700 121.068 120.400 -0.053 0.000 2.384 17 D HA 0.605 5.248 4.640 0.005 0.000 0.250 17 D C 0.039 176.240 176.300 -0.166 0.000 1.029 17 D CA -0.190 53.781 54.000 -0.049 0.000 0.990 17 D CB 1.341 42.193 40.800 0.087 0.000 1.175 17 D HN 0.686 nan 8.370 nan 0.000 0.532 18 G N 0.747 109.404 108.800 -0.238 0.000 2.544 18 G HA2 0.327 4.290 3.960 0.005 0.000 0.242 18 G HA3 0.327 4.290 3.960 0.005 0.000 0.242 18 G C -2.179 172.773 174.900 0.087 0.000 1.247 18 G CA -0.877 43.926 45.100 -0.495 0.000 0.840 18 G HN 0.461 nan 8.290 nan 0.000 0.578 19 P HA 0.184 nan 4.420 nan 0.000 0.269 19 P C -0.759 176.694 177.300 0.255 0.000 1.209 19 P CA 0.055 63.244 63.100 0.149 0.000 0.776 19 P CB 1.000 32.780 31.700 0.133 0.000 0.876 20 K N 1.610 122.121 120.400 0.185 0.000 3.253 20 K HA 0.296 4.618 4.320 0.005 0.000 0.174 20 K C -0.638 176.031 176.600 0.114 0.000 1.071 20 K CA -0.482 55.895 56.287 0.150 0.000 0.836 20 K CB 1.010 33.574 32.500 0.107 0.000 0.922 20 K HN 0.202 nan 8.250 nan 0.000 0.565 21 V N 2.024 122.014 119.914 0.126 0.000 2.607 21 V HA 0.161 4.284 4.120 0.005 0.000 0.289 21 V C 0.433 176.594 176.094 0.111 0.000 1.053 21 V CA -0.763 61.615 62.300 0.129 0.000 0.996 21 V CB 1.072 32.990 31.823 0.159 0.000 0.995 21 V HN 0.465 nan 8.190 nan 0.000 0.476 22 K N 3.074 123.551 120.400 0.128 0.000 2.270 22 K HA 0.354 4.677 4.320 0.005 0.000 0.276 22 K C -0.242 176.407 176.600 0.081 0.000 1.023 22 K CA -0.521 55.828 56.287 0.103 0.000 0.955 22 K CB 0.896 33.468 32.500 0.121 0.000 0.975 22 K HN 0.526 nan 8.250 nan 0.000 0.471 23 Q N 3.831 123.606 119.800 -0.042 0.000 2.288 23 Q HA 0.154 4.496 4.340 0.005 0.000 0.258 23 Q C -1.195 174.712 176.000 -0.156 0.000 0.957 23 Q CA -0.325 55.321 55.803 -0.263 0.000 0.919 23 Q CB 0.550 29.167 28.738 -0.201 0.000 1.185 23 Q HN 0.618 nan 8.270 nan 0.000 0.408 24 W N 4.340 125.627 121.300 -0.021 0.000 2.303 24 W HA 0.466 5.129 4.660 0.005 0.000 0.334 24 W C -2.127 174.342 176.519 -0.084 0.000 1.197 24 W CA -2.574 54.736 57.345 -0.057 0.000 1.262 24 W CB -0.883 28.528 29.460 -0.082 0.000 1.153 24 W HN 0.526 nan 8.180 nan 0.000 0.596 25 P HA 0.210 nan 4.420 nan 0.000 0.268 25 P C -0.627 176.669 177.300 -0.007 0.000 1.208 25 P CA 0.350 63.455 63.100 0.009 0.000 0.777 25 P CB 1.241 32.935 31.700 -0.011 0.000 0.875 26 L N 0.884 122.070 121.223 -0.061 0.000 2.388 26 L HA 0.385 4.728 4.340 0.005 0.000 0.264 26 L C 0.882 177.692 176.870 -0.101 0.000 0.998 26 L CA -1.020 53.766 54.840 -0.090 0.000 0.817 26 L CB 2.124 44.104 42.059 -0.132 0.000 1.338 26 L HN 0.377 nan 8.230 nan 0.000 0.414 27 T N -2.765 111.722 114.554 -0.113 0.000 2.934 27 T HA -0.020 4.333 4.350 0.005 0.000 0.306 27 T C 0.978 175.607 174.700 -0.118 0.000 1.042 27 T CA 0.018 62.061 62.100 -0.095 0.000 1.145 27 T CB 1.072 69.893 68.868 -0.079 0.000 0.982 27 T HN 0.840 nan 8.240 nan 0.000 0.544 28 E N 1.538 121.689 120.200 -0.080 0.000 2.086 28 E HA -0.332 4.021 4.350 0.005 0.000 0.205 28 E C 1.869 178.400 176.600 -0.114 0.000 1.027 28 E CA 2.030 58.382 56.400 -0.079 0.000 0.830 28 E CB -0.191 29.482 29.700 -0.045 0.000 0.751 28 E HN 0.943 nan 8.360 nan 0.000 0.456 29 E N 0.481 120.620 120.200 -0.102 0.000 2.048 29 E HA -0.304 4.049 4.350 0.005 0.000 0.202 29 E C 2.053 178.452 176.600 -0.335 0.000 1.021 29 E CA 1.986 58.310 56.400 -0.127 0.000 0.825 29 E CB -0.064 29.623 29.700 -0.021 0.000 0.756 29 E HN 0.228 nan 8.360 nan 0.000 0.454 30 K N 0.082 120.195 120.400 -0.478 0.000 2.074 30 K HA -0.169 4.153 4.320 0.005 0.000 0.209 30 K C 2.333 178.666 176.600 -0.444 0.000 1.048 30 K CA 1.831 57.693 56.287 -0.708 0.000 0.926 30 K CB -0.294 31.877 32.500 -0.548 0.000 0.713 30 K HN 0.313 nan 8.250 nan 0.000 0.444 31 I N 1.307 121.712 120.570 -0.275 0.000 2.179 31 I HA -0.307 3.866 4.170 0.005 0.000 0.242 31 I C 2.199 178.217 176.117 -0.164 0.000 1.088 31 I CA 1.399 62.586 61.300 -0.188 0.000 1.357 31 I CB -0.411 37.513 38.000 -0.127 0.000 1.051 31 I HN 0.133 nan 8.210 nan 0.000 0.409 32 K N 1.129 121.437 120.400 -0.153 0.000 2.074 32 K HA -0.208 4.114 4.320 0.005 0.000 0.209 32 K C 2.309 178.840 176.600 -0.115 0.000 1.048 32 K CA 1.711 57.935 56.287 -0.105 0.000 0.926 32 K CB -0.329 32.126 32.500 -0.075 0.000 0.713 32 K HN 0.373 nan 8.250 nan 0.000 0.444 33 A N 1.453 124.155 122.820 -0.196 0.000 1.858 33 A HA -0.139 4.184 4.320 0.005 0.000 0.216 33 A C 2.159 179.656 177.584 -0.145 0.000 1.190 33 A CA 1.251 53.185 52.037 -0.172 0.000 0.617 33 A CB -0.691 18.087 19.000 -0.370 0.000 0.827 33 A HN 0.167 nan 8.150 nan 0.000 0.443 34 L N -0.266 120.841 121.223 -0.194 0.000 2.079 34 L HA -0.201 4.142 4.340 0.005 0.000 0.210 34 L C 2.496 179.300 176.870 -0.110 0.000 1.081 34 L CA 1.191 55.930 54.840 -0.168 0.000 0.752 34 L CB -0.519 41.430 42.059 -0.183 0.000 0.896 34 L HN 0.284 nan 8.230 nan 0.000 0.433 35 V N -0.842 119.028 119.914 -0.073 0.000 2.307 35 V HA -0.232 3.890 4.120 0.005 0.000 0.245 35 V C 2.359 178.433 176.094 -0.034 0.000 1.045 35 V CA 1.605 63.892 62.300 -0.021 0.000 1.024 35 V CB -0.516 31.301 31.823 -0.010 0.000 0.651 35 V HN 0.410 nan 8.190 nan 0.000 0.449 36 E N 0.152 120.326 120.200 -0.043 0.000 2.033 36 E HA -0.236 4.117 4.350 0.005 0.000 0.199 36 E C 2.227 178.795 176.600 -0.053 0.000 1.011 36 E CA 1.983 58.363 56.400 -0.034 0.000 0.815 36 E CB -0.275 29.413 29.700 -0.020 0.000 0.755 36 E HN 0.545 nan 8.360 nan 0.000 0.451 37 I N 0.691 121.218 120.570 -0.071 0.000 2.118 37 I HA -0.373 3.800 4.170 0.005 0.000 0.241 37 I C 2.710 178.740 176.117 -0.145 0.000 1.070 37 I CA 0.974 62.215 61.300 -0.098 0.000 1.327 37 I CB -0.411 37.523 38.000 -0.111 0.000 1.034 37 I HN 0.264 nan 8.210 nan 0.000 0.405 38 C N 0.372 119.562 119.300 -0.182 0.000 2.411 38 C HA -0.160 4.303 4.460 0.005 0.000 0.279 38 C C 3.013 177.867 174.990 -0.228 0.000 1.288 38 C CA 1.625 60.458 59.018 -0.308 0.000 1.764 38 C CB -1.174 26.323 27.740 -0.404 0.000 1.974 38 C HN 0.548 nan 8.230 nan 0.000 0.498 39 T N -0.215 114.287 114.554 -0.086 0.000 2.857 39 T HA -0.114 4.238 4.350 0.005 0.000 0.266 39 T C 1.854 176.523 174.700 -0.052 0.000 1.048 39 T CA 0.956 63.041 62.100 -0.024 0.000 1.139 39 T CB -0.218 68.652 68.868 0.003 0.000 0.874 39 T HN 0.515 nan 8.240 nan 0.000 0.455 40 E N 1.315 121.471 120.200 -0.073 0.000 2.033 40 E HA -0.108 4.244 4.350 0.005 0.000 0.199 40 E C 2.208 178.749 176.600 -0.098 0.000 1.011 40 E CA 1.320 57.674 56.400 -0.077 0.000 0.815 40 E CB -0.357 29.293 29.700 -0.083 0.000 0.755 40 E HN 0.521 nan 8.360 nan 0.000 0.451 41 M N 0.379 119.897 119.600 -0.137 0.000 2.149 41 M HA -0.213 4.270 4.480 0.005 0.000 0.261 41 M C 2.305 178.538 176.300 -0.113 0.000 1.064 41 M CA 1.926 57.134 55.300 -0.153 0.000 1.102 41 M CB -0.479 31.994 32.600 -0.211 0.000 1.369 41 M HN 0.148 nan 8.290 nan 0.000 0.408 42 E N 0.969 121.109 120.200 -0.099 0.000 2.072 42 E HA -0.201 4.152 4.350 0.005 0.000 0.191 42 E C 1.802 178.397 176.600 -0.008 0.000 0.985 42 E CA 1.144 57.531 56.400 -0.022 0.000 0.801 42 E CB -0.206 29.535 29.700 0.068 0.000 0.750 42 E HN 0.446 nan 8.360 nan 0.000 0.452 43 K N 0.802 121.191 120.400 -0.019 0.000 2.001 43 K HA -0.176 4.146 4.320 0.005 0.000 0.214 43 K C 1.885 178.477 176.600 -0.013 0.000 1.050 43 K CA 2.037 58.316 56.287 -0.013 0.000 0.934 43 K CB -0.162 32.326 32.500 -0.021 0.000 0.718 43 K HN 0.259 nan 8.250 nan 0.000 0.443 44 E N -0.105 120.075 120.200 -0.033 0.000 2.520 44 E HA -0.029 4.324 4.350 0.005 0.000 0.201 44 E C 0.697 177.300 176.600 0.004 0.000 1.122 44 E CA 0.286 56.669 56.400 -0.027 0.000 0.896 44 E CB -0.157 29.492 29.700 -0.084 0.000 0.891 44 E HN 0.546 nan 8.360 nan 0.000 0.533 45 G N 1.895 110.700 108.800 0.009 0.000 2.212 45 G HA2 -0.390 3.572 3.960 0.005 0.000 0.267 45 G HA3 -0.390 3.572 3.960 0.005 0.000 0.267 45 G C 0.819 175.747 174.900 0.047 0.000 1.002 45 G CA 1.002 46.121 45.100 0.032 0.000 0.729 45 G HN 0.349 nan 8.290 nan 0.000 0.517 46 K N -0.554 119.857 120.400 0.019 0.000 2.228 46 K HA 0.282 4.605 4.320 0.005 0.000 0.202 46 K C 1.427 178.023 176.600 -0.007 0.000 1.051 46 K CA 1.349 57.665 56.287 0.048 0.000 0.960 46 K CB 0.132 32.633 32.500 0.001 0.000 0.743 46 K HN 0.837 nan 8.250 nan 0.000 0.458 47 I N -4.191 116.338 120.570 -0.068 0.000 3.191 47 I HA 0.421 4.594 4.170 0.005 0.000 0.313 47 I C -1.326 174.810 176.117 0.032 0.000 1.193 47 I CA -1.044 60.203 61.300 -0.088 0.000 0.968 47 I CB 2.651 40.485 38.000 -0.276 0.000 1.262 47 I HN -0.357 nan 8.210 nan 0.000 0.456 48 S N 1.461 117.220 115.700 0.099 0.000 2.572 48 S HA 0.411 4.883 4.470 0.005 0.000 0.274 48 S C -0.854 173.778 174.600 0.053 0.000 1.150 48 S CA -0.904 57.356 58.200 0.100 0.000 0.944 48 S CB 1.844 65.059 63.200 0.025 0.000 1.071 48 S HN 0.560 nan 8.310 nan 0.000 0.479 49 K N 2.142 122.485 120.400 -0.094 0.000 2.494 49 K HA 0.235 4.558 4.320 0.005 0.000 0.273 49 K C 0.152 176.597 176.600 -0.258 0.000 0.970 49 K CA 0.337 56.364 56.287 -0.433 0.000 0.963 49 K CB 0.110 32.349 32.500 -0.435 0.000 0.913 49 K HN 0.641 nan 8.250 nan 0.000 0.502 50 I N -2.484 117.911 120.570 -0.292 0.000 3.002 50 I HA 0.542 4.714 4.170 0.005 0.000 0.310 50 I C 0.270 176.290 176.117 -0.162 0.000 1.087 50 I CA -1.258 59.929 61.300 -0.188 0.000 1.017 50 I CB 1.874 39.776 38.000 -0.164 0.000 1.226 50 I HN 0.524 nan 8.210 nan 0.000 0.443 51 G N 1.839 110.568 108.800 -0.118 0.000 2.572 51 G HA2 0.439 4.401 3.960 0.005 0.000 0.261 51 G HA3 0.439 4.401 3.960 0.005 0.000 0.261 51 G C -1.627 173.214 174.900 -0.098 0.000 1.197 51 G CA -1.212 43.828 45.100 -0.100 0.000 0.870 51 G HN 0.654 nan 8.290 nan 0.000 0.548 52 P HA -0.051 nan 4.420 nan 0.000 0.229 52 P C 1.214 178.464 177.300 -0.085 0.000 1.160 52 P CA 0.728 63.776 63.100 -0.086 0.000 0.777 52 P CB 0.323 31.978 31.700 -0.076 0.000 0.814 53 E N -0.261 119.893 120.200 -0.077 0.000 2.515 53 E HA -0.101 4.252 4.350 0.005 0.000 0.201 53 E C 0.353 176.899 176.600 -0.091 0.000 1.071 53 E CA 0.344 56.699 56.400 -0.075 0.000 0.880 53 E CB -0.847 28.819 29.700 -0.057 0.000 0.828 53 E HN 0.158 nan 8.360 nan 0.000 0.540 54 N N 2.236 120.880 118.700 -0.094 0.000 2.527 54 N HA 0.097 4.840 4.740 0.005 0.000 0.236 54 N C -1.763 173.653 175.510 -0.157 0.000 0.999 54 N CA -1.803 51.191 53.050 -0.094 0.000 0.935 54 N CB 1.543 40.008 38.487 -0.036 0.000 1.132 54 N HN -0.085 nan 8.380 nan 0.000 0.511 55 P HA 0.037 nan 4.420 nan 0.000 0.240 55 P C -0.234 176.878 177.300 -0.313 0.000 1.190 55 P CA 0.269 63.164 63.100 -0.341 0.000 0.781 55 P CB 0.203 31.664 31.700 -0.398 0.000 0.931 56 Y N 0.860 121.175 120.300 0.025 0.000 2.330 56 Y HA 0.377 4.930 4.550 0.004 0.000 0.341 56 Y C 1.296 177.218 175.900 0.037 0.000 1.278 56 Y CA 0.010 58.140 58.100 0.050 0.000 1.453 56 Y CB 0.197 38.714 38.460 0.096 0.000 1.342 56 Y HN -0.063 nan 8.280 nan 0.000 0.590 57 N N -1.191 117.653 118.700 0.240 0.000 2.935 57 N HA 0.321 5.063 4.740 0.005 0.000 0.248 57 N C -2.011 173.592 175.510 0.156 0.000 1.276 57 N CA -0.370 52.773 53.050 0.156 0.000 0.906 57 N CB 1.953 40.493 38.487 0.087 0.000 1.564 57 N HN 0.654 nan 8.380 nan 0.000 0.500 58 T N 1.976 116.610 114.554 0.134 0.000 2.912 58 T HA 0.518 4.871 4.350 0.005 0.000 0.299 58 T C -2.843 171.854 174.700 -0.005 0.000 1.052 58 T CA -0.815 61.330 62.100 0.075 0.000 0.996 58 T CB 2.268 71.152 68.868 0.027 0.000 1.070 58 T HN 0.309 nan 8.240 nan 0.000 0.465 59 P HA 0.505 nan 4.420 nan 0.000 0.274 59 P C -1.138 176.011 177.300 -0.252 0.000 1.231 59 P CA -0.508 62.454 63.100 -0.231 0.000 0.790 59 P CB 0.829 32.451 31.700 -0.130 0.000 0.951 60 V N 3.585 123.266 119.914 -0.388 0.000 3.114 60 V HA 0.878 5.001 4.120 0.005 0.000 0.308 60 V C -1.536 174.416 176.094 -0.237 0.000 1.168 60 V CA -0.651 61.452 62.300 -0.327 0.000 1.015 60 V CB 1.339 32.903 31.823 -0.432 0.000 1.050 60 V HN 0.619 nan 8.190 nan 0.000 0.433 61 F N 2.463 122.186 119.950 -0.379 0.000 2.877 61 F HA 0.964 5.494 4.527 0.005 0.000 0.319 61 F C -0.797 174.877 175.800 -0.210 0.000 1.174 61 F CA -0.609 57.202 58.000 -0.315 0.000 0.903 61 F CB 1.031 39.892 39.000 -0.232 0.000 1.357 61 F HN 0.808 nan 8.300 nan 0.000 0.472 62 A N 1.438 124.234 122.820 -0.041 0.000 2.355 62 A HA 0.890 5.213 4.320 0.005 0.000 0.317 62 A C -0.899 176.841 177.584 0.260 0.000 1.094 62 A CA -0.756 51.230 52.037 -0.085 0.000 0.764 62 A CB 1.084 19.857 19.000 -0.379 0.000 1.230 62 A HN 1.132 nan 8.150 nan 0.000 0.448 63 I N -1.875 118.947 120.570 0.420 0.000 3.108 63 I HA 0.672 4.844 4.170 0.005 0.000 0.312 63 I C -0.597 175.718 176.117 0.330 0.000 1.095 63 I CA -1.092 60.505 61.300 0.495 0.000 1.000 63 I CB 2.471 40.647 38.000 0.293 0.000 1.229 63 I HN 0.493 nan 8.210 nan 0.000 0.454 64 K N 2.849 123.252 120.400 0.004 0.000 2.954 64 K HA 0.252 4.574 4.320 0.005 0.000 0.171 64 K C -0.630 175.890 176.600 -0.134 0.000 1.079 64 K CA -0.623 55.505 56.287 -0.265 0.000 0.908 64 K CB 0.975 33.074 32.500 -0.669 0.000 1.142 64 K HN 0.607 nan 8.250 nan 0.000 0.613 65 K N 0.771 121.133 120.400 -0.063 0.000 2.274 65 K HA 0.030 4.353 4.320 0.005 0.000 0.255 65 K C -0.464 176.093 176.600 -0.072 0.000 1.005 65 K CA -0.176 56.074 56.287 -0.063 0.000 0.864 65 K CB 0.287 32.747 32.500 -0.067 0.000 1.013 65 K HN 0.039 nan 8.250 nan 0.000 0.519 66 K N 2.424 122.787 120.400 -0.061 0.000 2.326 66 K HA -0.218 4.105 4.320 0.005 0.000 0.245 66 K C -0.733 175.839 176.600 -0.047 0.000 1.229 66 K CA 1.382 57.642 56.287 -0.045 0.000 1.238 66 K CB -1.050 31.431 32.500 -0.032 0.000 0.730 66 K HN 0.853 nan 8.250 nan 0.000 0.524 67 D N -0.816 119.554 120.400 -0.051 0.000 2.981 67 D HA -0.164 4.478 4.640 0.005 0.000 0.223 67 D C -0.123 176.132 176.300 -0.075 0.000 1.151 67 D CA 1.520 55.488 54.000 -0.054 0.000 0.827 67 D CB -1.578 39.201 40.800 -0.034 0.000 1.101 67 D HN 0.588 nan 8.370 nan 0.000 0.426 68 S N -1.508 114.125 115.700 -0.111 0.000 2.536 68 S HA 0.544 5.017 4.470 0.005 0.000 0.298 68 S C 0.531 175.016 174.600 -0.190 0.000 1.083 68 S CA 0.110 58.232 58.200 -0.130 0.000 0.995 68 S CB 2.547 65.678 63.200 -0.115 0.000 1.058 68 S HN 0.072 nan 8.310 nan 0.000 0.488 69 T N 1.876 116.337 114.554 -0.154 0.000 3.272 69 T HA 0.243 4.596 4.350 0.005 0.000 0.250 69 T C 0.053 174.641 174.700 -0.187 0.000 1.082 69 T CA -0.094 61.905 62.100 -0.167 0.000 0.968 69 T CB -1.032 67.779 68.868 -0.096 0.000 1.015 69 T HN 0.746 nan 8.240 nan 0.000 0.563 70 K N -0.509 119.761 120.400 -0.217 0.000 2.469 70 K HA 0.472 4.795 4.320 0.005 0.000 0.254 70 K C -1.436 175.039 176.600 -0.208 0.000 0.939 70 K CA -1.203 54.992 56.287 -0.154 0.000 0.812 70 K CB 1.229 33.696 32.500 -0.056 0.000 1.301 70 K HN 0.082 nan 8.250 nan 0.000 0.433 71 W N 1.761 123.038 121.300 -0.038 0.000 2.376 71 W HA 0.382 5.044 4.660 0.004 0.000 0.322 71 W C 0.434 176.915 176.519 -0.063 0.000 1.160 71 W CA -0.524 56.793 57.345 -0.048 0.000 1.218 71 W CB 1.349 30.778 29.460 -0.052 0.000 1.205 71 W HN 0.408 nan 8.180 nan 0.000 0.559 72 R N 3.516 124.156 120.500 0.233 0.000 2.514 72 R HA 0.267 4.609 4.340 0.005 0.000 0.301 72 R C -0.325 175.983 176.300 0.014 0.000 0.962 72 R CA -0.857 55.291 56.100 0.080 0.000 0.882 72 R CB 1.141 31.460 30.300 0.032 0.000 1.143 72 R HN 0.467 nan 8.270 nan 0.000 0.452 73 K N 4.648 125.007 120.400 -0.068 0.000 2.276 73 K HA 0.154 4.476 4.320 0.005 0.000 0.283 73 K C -1.314 175.134 176.600 -0.252 0.000 1.044 73 K CA -0.405 55.770 56.287 -0.187 0.000 0.944 73 K CB 0.738 33.117 32.500 -0.201 0.000 1.012 73 K HN 0.320 nan 8.250 nan 0.000 0.472 74 L N 4.998 125.936 121.223 -0.474 0.000 2.385 74 L HA 0.425 4.768 4.340 0.005 0.000 0.273 74 L C -1.632 174.821 176.870 -0.694 0.000 0.990 74 L CA -0.673 53.799 54.840 -0.613 0.000 0.821 74 L CB 2.053 43.546 42.059 -0.944 0.000 1.279 74 L HN 0.395 nan 8.230 nan 0.000 0.412 75 V N 3.627 123.295 119.914 -0.409 0.000 2.487 75 V HA 0.366 4.489 4.120 0.005 0.000 0.298 75 V C -0.683 175.227 176.094 -0.306 0.000 1.028 75 V CA -0.676 61.350 62.300 -0.457 0.000 0.860 75 V CB 1.606 33.020 31.823 -0.681 0.000 0.991 75 V HN 0.728 nan 8.190 nan 0.000 0.427 76 D N 3.608 123.937 120.400 -0.119 0.000 2.558 76 D HA 0.228 4.870 4.640 0.005 0.000 0.221 76 D C 0.484 176.790 176.300 0.010 0.000 1.143 76 D CA -0.173 53.903 54.000 0.127 0.000 1.010 76 D CB -0.013 41.037 40.800 0.417 0.000 1.068 76 D HN 0.466 nan 8.370 nan 0.000 0.511 77 F N 1.317 121.387 119.950 0.199 0.000 2.769 77 F HA 0.161 4.691 4.527 0.005 0.000 0.304 77 F C 2.190 178.102 175.800 0.186 0.000 1.158 77 F CA -0.335 57.779 58.000 0.191 0.000 1.398 77 F CB 0.148 39.282 39.000 0.224 0.000 1.094 77 F HN 0.133 nan 8.300 nan 0.000 0.553 78 R N 0.487 121.158 120.500 0.285 0.000 2.133 78 R HA -0.220 4.123 4.340 0.005 0.000 0.245 78 R C 2.042 178.442 176.300 0.167 0.000 1.137 78 R CA 1.847 58.058 56.100 0.184 0.000 0.947 78 R CB -0.345 29.991 30.300 0.061 0.000 0.865 78 R HN 0.255 nan 8.270 nan 0.000 0.437 79 E N 0.635 120.932 120.200 0.162 0.000 2.031 79 E HA -0.187 4.166 4.350 0.005 0.000 0.193 79 E C 2.012 178.712 176.600 0.167 0.000 0.994 79 E CA 0.850 57.331 56.400 0.135 0.000 0.800 79 E CB -0.466 29.309 29.700 0.126 0.000 0.752 79 E HN 0.138 nan 8.360 nan 0.000 0.447 80 L N 2.254 123.627 121.223 0.249 0.000 1.990 80 L HA -0.211 4.132 4.340 0.005 0.000 0.213 80 L C 1.652 178.722 176.870 0.334 0.000 1.072 80 L CA 1.832 56.842 54.840 0.283 0.000 0.755 80 L CB -1.008 41.289 42.059 0.398 0.000 0.889 80 L HN 0.015 nan 8.230 nan 0.000 0.432 81 N N 0.354 119.275 118.700 0.368 0.000 2.037 81 N HA -0.257 4.486 4.740 0.005 0.000 0.196 81 N C 1.784 177.387 175.510 0.155 0.000 1.034 81 N CA 2.007 55.219 53.050 0.271 0.000 0.861 81 N CB -0.389 38.229 38.487 0.219 0.000 1.039 81 N HN 0.456 nan 8.380 nan 0.000 0.427 82 K N 0.581 121.054 120.400 0.122 0.000 2.113 82 K HA -0.097 4.226 4.320 0.005 0.000 0.208 82 K C 1.925 178.554 176.600 0.049 0.000 1.047 82 K CA 1.239 57.564 56.287 0.064 0.000 0.928 82 K CB -0.112 32.418 32.500 0.049 0.000 0.716 82 K HN 0.275 nan 8.250 nan 0.000 0.446 83 R N 0.229 120.774 120.500 0.075 0.000 2.276 83 R HA 0.051 4.394 4.340 0.005 0.000 0.196 83 R C 0.371 176.715 176.300 0.073 0.000 0.961 83 R CA 0.309 56.434 56.100 0.043 0.000 1.024 83 R CB 0.104 30.406 30.300 0.004 0.000 0.940 83 R HN -0.002 nan 8.270 nan 0.000 0.480 84 T N 2.860 117.500 114.554 0.144 0.000 2.901 84 T HA 0.018 4.371 4.350 0.005 0.000 0.301 84 T C 0.386 175.038 174.700 -0.079 0.000 1.012 84 T CA -0.352 61.848 62.100 0.167 0.000 1.135 84 T CB 1.045 70.081 68.868 0.280 0.000 0.936 84 T HN 0.258 nan 8.240 nan 0.000 0.539 85 Q N 3.074 122.777 119.800 -0.162 0.000 2.726 85 Q HA 0.102 4.445 4.340 0.005 0.000 0.242 85 Q C -0.591 174.954 176.000 -0.758 0.000 1.130 85 Q CA -0.163 55.429 55.803 -0.351 0.000 1.031 85 Q CB 0.496 29.046 28.738 -0.314 0.000 1.326 85 Q HN 0.496 nan 8.270 nan 0.000 0.572 86 D N -0.624 119.356 120.400 -0.701 0.000 2.478 86 D HA 0.505 5.148 4.640 0.005 0.000 0.263 86 D C -0.617 175.047 176.300 -1.061 0.000 1.153 86 D CA -0.183 53.350 54.000 -0.778 0.000 1.038 86 D CB 0.665 41.271 40.800 -0.324 0.000 1.120 86 D HN 0.374 nan 8.370 nan 0.000 0.564 95 P HA 0.183 nan 4.420 nan 0.000 0.272 95 P C -0.950 176.414 177.300 0.107 0.000 1.254 95 P CA 0.086 63.265 63.100 0.132 0.000 0.795 95 P CB 0.384 32.135 31.700 0.086 0.000 1.022 96 H N 1.028 120.064 119.070 -0.056 0.000 2.610 96 H HA 0.232 4.791 4.556 0.005 0.000 0.336 96 H C -1.821 173.391 175.328 -0.193 0.000 1.087 96 H CA -1.629 54.258 56.048 -0.269 0.000 1.405 96 H CB 0.163 29.774 29.762 -0.252 0.000 1.460 96 H HN 0.189 nan 8.280 nan 0.000 0.538 97 P HA 0.133 nan 4.420 nan 0.000 0.256 97 P C 0.279 177.233 177.300 -0.577 0.000 1.689 97 P CA -0.121 62.678 63.100 -0.501 0.000 1.124 97 P CB 0.480 31.969 31.700 -0.350 0.000 1.766 98 A N 3.756 126.384 122.820 -0.320 0.000 2.171 98 A HA -0.196 4.127 4.320 0.005 0.000 0.223 98 A C 2.099 179.580 177.584 -0.171 0.000 1.166 98 A CA 2.189 54.124 52.037 -0.170 0.000 0.668 98 A CB -1.215 17.749 19.000 -0.061 0.000 0.807 98 A HN 0.533 nan 8.150 nan 0.000 0.475 99 G N -1.319 107.368 108.800 -0.188 0.000 2.662 99 G HA2 0.154 4.116 3.960 0.005 0.000 0.212 99 G HA3 0.154 4.116 3.960 0.005 0.000 0.212 99 G C 1.248 176.053 174.900 -0.159 0.000 1.141 99 G CA 0.643 45.657 45.100 -0.142 0.000 0.797 99 G HN 0.459 nan 8.290 nan 0.000 0.531 100 L N 2.078 123.172 121.223 -0.216 0.000 2.051 100 L HA -0.206 4.137 4.340 0.005 0.000 0.214 100 L C 2.826 179.600 176.870 -0.161 0.000 1.076 100 L CA 2.791 57.533 54.840 -0.163 0.000 0.758 100 L CB -0.711 41.231 42.059 -0.195 0.000 0.890 100 L HN 0.608 nan 8.230 nan 0.000 0.433 101 E N -0.549 119.541 120.200 -0.183 0.000 2.160 101 E HA -0.265 4.088 4.350 0.005 0.000 0.195 101 E C 1.394 177.838 176.600 -0.260 0.000 0.991 101 E CA 1.503 57.759 56.400 -0.240 0.000 0.810 101 E CB -0.529 29.037 29.700 -0.224 0.000 0.742 101 E HN 0.563 nan 8.360 nan 0.000 0.466 102 K N 0.859 121.148 120.400 -0.186 0.000 2.504 102 K HA 0.123 4.445 4.320 0.005 0.000 0.199 102 K C 0.051 176.566 176.600 -0.142 0.000 1.028 102 K CA 0.060 56.254 56.287 -0.156 0.000 1.164 102 K CB 0.266 32.701 32.500 -0.109 0.000 0.877 102 K HN -0.061 nan 8.250 nan 0.000 0.508 103 K N 1.094 121.398 120.400 -0.160 0.000 2.098 103 K HA 0.111 4.434 4.320 0.005 0.000 0.258 103 K C 0.687 177.187 176.600 -0.165 0.000 0.973 103 K CA -0.213 55.996 56.287 -0.130 0.000 0.898 103 K CB 1.551 33.996 32.500 -0.092 0.000 1.057 103 K HN -0.129 nan 8.250 nan 0.000 0.447 104 K N 0.205 120.523 120.400 -0.137 0.000 2.280 104 K HA -0.036 4.287 4.320 0.005 0.000 0.202 104 K C -0.430 176.010 176.600 -0.266 0.000 1.047 104 K CA 0.887 57.087 56.287 -0.144 0.000 0.942 104 K CB 0.285 32.730 32.500 -0.093 0.000 0.739 104 K HN 0.417 nan 8.250 nan 0.000 0.457 105 S N -0.638 114.854 115.700 -0.347 0.000 2.560 105 S HA 0.303 4.776 4.470 0.005 0.000 0.283 105 S C -1.500 172.904 174.600 -0.326 0.000 1.141 105 S CA -0.955 56.901 58.200 -0.574 0.000 0.902 105 S CB 2.155 64.820 63.200 -0.893 0.000 1.104 105 S HN -0.068 nan 8.310 nan 0.000 0.454 106 V N 2.103 121.908 119.914 -0.182 0.000 2.960 106 V HA 0.835 4.958 4.120 0.005 0.000 0.315 106 V C -0.374 175.831 176.094 0.184 0.000 1.087 106 V CA -0.370 61.979 62.300 0.081 0.000 0.982 106 V CB 2.447 34.347 31.823 0.129 0.000 1.039 106 V HN 0.935 nan 8.190 nan 0.000 0.437 107 T N 1.992 116.698 114.554 0.253 0.000 2.971 107 T HA 0.538 4.890 4.350 0.005 0.000 0.304 107 T C -0.742 174.037 174.700 0.132 0.000 1.038 107 T CA -0.338 61.882 62.100 0.200 0.000 1.007 107 T CB 1.775 70.749 68.868 0.177 0.000 1.055 107 T HN 0.352 nan 8.240 nan 0.000 0.451 108 V N 4.021 123.980 119.914 0.075 0.000 2.863 108 V HA 0.638 4.761 4.120 0.005 0.000 0.307 108 V C -0.297 175.721 176.094 -0.126 0.000 1.061 108 V CA -0.761 61.462 62.300 -0.128 0.000 1.024 108 V CB 1.442 33.201 31.823 -0.106 0.000 1.049 108 V HN 0.678 nan 8.190 nan 0.000 0.471 109 L N 1.896 122.998 121.223 -0.201 0.000 2.455 109 L HA 0.467 4.810 4.340 0.005 0.000 0.264 109 L C -1.216 175.586 176.870 -0.113 0.000 0.968 109 L CA -0.588 54.174 54.840 -0.129 0.000 0.827 109 L CB 2.344 44.329 42.059 -0.125 0.000 1.317 109 L HN 0.551 nan 8.230 nan 0.000 0.407 110 D N 2.187 122.544 120.400 -0.071 0.000 2.468 110 D HA 0.217 4.860 4.640 0.005 0.000 0.218 110 D C 0.457 176.735 176.300 -0.037 0.000 1.155 110 D CA -0.172 53.805 54.000 -0.039 0.000 0.924 110 D CB 1.266 42.050 40.800 -0.026 0.000 1.029 110 D HN 0.285 nan 8.370 nan 0.000 0.515 111 V N 2.107 121.989 119.914 -0.054 0.000 3.170 111 V HA 0.425 4.547 4.120 0.005 0.000 0.354 111 V C 1.683 177.688 176.094 -0.149 0.000 1.350 111 V CA 0.167 62.395 62.300 -0.119 0.000 1.244 111 V CB 0.250 31.965 31.823 -0.180 0.000 1.222 111 V HN 0.377 nan 8.190 nan 0.000 0.478 112 G N 1.638 110.455 108.800 0.029 0.000 2.440 112 G HA2 -0.253 3.710 3.960 0.005 0.000 0.218 112 G HA3 -0.253 3.710 3.960 0.005 0.000 0.218 112 G C 0.872 175.868 174.900 0.160 0.000 1.154 112 G CA 1.360 46.582 45.100 0.203 0.000 0.767 112 G HN 0.609 nan 8.290 nan 0.000 0.552 113 D N 1.294 121.745 120.400 0.085 0.000 2.133 113 D HA -0.076 4.567 4.640 0.005 0.000 0.195 113 D C 2.705 179.036 176.300 0.051 0.000 0.997 113 D CA 1.407 55.518 54.000 0.185 0.000 0.840 113 D CB -0.400 40.513 40.800 0.189 0.000 0.947 113 D HN 0.353 nan 8.370 nan 0.000 0.452 114 A N 0.319 122.973 122.820 -0.276 0.000 1.940 114 A HA -0.305 4.018 4.320 0.005 0.000 0.221 114 A C 1.888 179.014 177.584 -0.762 0.000 1.190 114 A CA 1.640 53.343 52.037 -0.558 0.000 0.647 114 A CB -1.307 17.171 19.000 -0.870 0.000 0.821 114 A HN 0.330 nan 8.150 nan 0.000 0.457 115 Y N -0.180 119.768 120.300 -0.586 0.000 2.151 115 Y HA -0.256 4.297 4.550 0.005 0.000 0.284 115 Y C 2.215 178.055 175.900 -0.101 0.000 1.166 115 Y CA 1.567 59.427 58.100 -0.400 0.000 1.163 115 Y CB -1.299 37.021 38.460 -0.233 0.000 0.974 115 Y HN 0.577 nan 8.280 nan 0.000 0.511 116 F N 0.077 120.099 119.950 0.120 0.000 2.236 116 F HA -0.177 4.353 4.527 0.005 0.000 0.302 116 F C 1.764 177.640 175.800 0.128 0.000 1.073 116 F CA 1.242 59.324 58.000 0.137 0.000 1.336 116 F CB -1.321 37.750 39.000 0.118 0.000 1.040 116 F HN -0.155 nan 8.300 nan 0.000 0.507 117 S N 0.240 115.589 115.700 -0.584 0.000 2.723 117 S HA 0.179 4.652 4.470 0.005 0.000 0.231 117 S C 0.175 174.753 174.600 -0.038 0.000 0.967 117 S CA 0.262 58.191 58.200 -0.453 0.000 0.958 117 S CB -0.792 62.147 63.200 -0.436 0.000 0.778 117 S HN 0.165 nan 8.310 nan 0.000 0.537 118 V N 3.139 123.099 119.914 0.077 0.000 2.686 118 V HA 0.385 4.508 4.120 0.005 0.000 0.306 118 V C -2.520 173.666 176.094 0.153 0.000 1.065 118 V CA -2.304 60.078 62.300 0.137 0.000 0.894 118 V CB 2.435 34.377 31.823 0.198 0.000 1.004 118 V HN -0.019 nan 8.190 nan 0.000 0.424 119 P HA 0.245 nan 4.420 nan 0.000 0.275 119 P C -0.890 176.487 177.300 0.128 0.000 1.227 119 P CA -0.259 62.917 63.100 0.127 0.000 0.781 119 P CB 1.721 33.481 31.700 0.100 0.000 0.906 120 L N 2.837 124.138 121.223 0.130 0.000 2.307 120 L HA 0.385 4.727 4.340 0.005 0.000 0.282 120 L C 0.185 177.127 176.870 0.120 0.000 1.051 120 L CA -0.478 54.438 54.840 0.126 0.000 0.804 120 L CB 0.437 42.562 42.059 0.109 0.000 1.197 120 L HN 0.287 nan 8.230 nan 0.000 0.431 121 D N 2.411 122.888 120.400 0.127 0.000 2.703 121 D HA -0.164 4.479 4.640 0.005 0.000 0.225 121 D C 1.033 177.409 176.300 0.126 0.000 1.119 121 D CA 0.734 54.810 54.000 0.127 0.000 0.845 121 D CB 0.896 41.783 40.800 0.145 0.000 1.182 121 D HN 0.730 nan 8.370 nan 0.000 0.493 122 E N 2.136 122.388 120.200 0.087 0.000 2.085 122 E HA -0.201 4.151 4.350 0.005 0.000 0.194 122 E C 0.793 177.410 176.600 0.027 0.000 0.994 122 E CA 1.957 58.390 56.400 0.054 0.000 0.801 122 E CB -0.024 29.701 29.700 0.042 0.000 0.743 122 E HN 0.661 nan 8.360 nan 0.000 0.453 123 D N -1.430 118.999 120.400 0.048 0.000 2.349 123 D HA 0.016 4.659 4.640 0.005 0.000 0.215 123 D C 0.847 177.108 176.300 -0.065 0.000 1.016 123 D CA 0.198 54.195 54.000 -0.004 0.000 0.870 123 D CB -0.009 40.815 40.800 0.041 0.000 0.917 123 D HN 0.204 nan 8.370 nan 0.000 0.524 124 F N 1.119 121.000 119.950 -0.115 0.000 2.530 124 F HA 0.195 4.725 4.527 0.004 0.000 0.292 124 F C 1.801 177.453 175.800 -0.246 0.000 1.109 124 F CA 0.270 58.194 58.000 -0.128 0.000 1.450 124 F CB 0.231 39.247 39.000 0.026 0.000 1.114 124 F HN -0.274 nan 8.300 nan 0.000 0.560 125 R N 1.363 121.772 120.500 -0.151 0.000 2.113 125 R HA -0.244 4.099 4.340 0.005 0.000 0.244 125 R C 2.289 178.418 176.300 -0.285 0.000 1.142 125 R CA 2.196 58.197 56.100 -0.166 0.000 0.953 125 R CB -0.829 29.446 30.300 -0.042 0.000 0.860 125 R HN 0.371 nan 8.270 nan 0.000 0.438 126 K N 0.300 120.474 120.400 -0.378 0.000 2.107 126 K HA -0.247 4.076 4.320 0.005 0.000 0.211 126 K C 1.690 178.124 176.600 -0.277 0.000 1.049 126 K CA 2.067 58.170 56.287 -0.305 0.000 0.927 126 K CB -0.738 31.555 32.500 -0.345 0.000 0.714 126 K HN 0.255 nan 8.250 nan 0.000 0.452 127 Y N 2.598 122.585 120.300 -0.522 0.000 2.483 127 Y HA -0.088 4.465 4.550 0.004 0.000 0.291 127 Y C 2.470 178.166 175.900 -0.341 0.000 1.143 127 Y CA 1.276 58.970 58.100 -0.678 0.000 1.289 127 Y CB -1.048 36.795 38.460 -1.029 0.000 0.983 127 Y HN 0.385 nan 8.280 nan 0.000 0.556 128 T N -2.096 112.385 114.554 -0.122 0.000 3.219 128 T HA 0.471 4.824 4.350 0.005 0.000 0.249 128 T C 0.782 175.667 174.700 0.309 0.000 1.099 128 T CA 0.021 62.197 62.100 0.126 0.000 0.988 128 T CB -0.766 68.135 68.868 0.055 0.000 0.999 128 T HN 0.223 nan 8.240 nan 0.000 0.550 129 A N 1.802 124.725 122.820 0.171 0.000 2.511 129 A HA 0.551 4.874 4.320 0.005 0.000 0.242 129 A C -0.049 177.639 177.584 0.174 0.000 1.069 129 A CA -0.565 51.529 52.037 0.096 0.000 0.763 129 A CB -0.438 18.605 19.000 0.073 0.000 1.001 129 A HN 0.752 nan 8.150 nan 0.000 0.498 130 F N -0.377 119.639 119.950 0.109 0.000 2.629 130 F HA 0.851 5.381 4.527 0.004 0.000 0.316 130 F C -0.329 175.490 175.800 0.032 0.000 1.081 130 F CA -0.934 57.092 58.000 0.044 0.000 0.954 130 F CB 1.374 40.382 39.000 0.014 0.000 1.337 130 F HN 0.327 nan 8.300 nan 0.000 0.474 131 T N 2.639 117.352 114.554 0.265 0.000 2.848 131 T HA 0.590 4.942 4.350 0.005 0.000 0.285 131 T C -0.596 174.187 174.700 0.139 0.000 0.995 131 T CA -0.380 61.796 62.100 0.126 0.000 0.970 131 T CB 1.437 70.313 68.868 0.013 0.000 0.976 131 T HN 0.583 nan 8.240 nan 0.000 0.441 132 I N 5.717 126.368 120.570 0.136 0.000 2.312 132 I HA 0.301 4.473 4.170 0.005 0.000 0.290 132 I C -1.752 174.364 176.117 -0.003 0.000 1.008 132 I CA -2.401 58.940 61.300 0.068 0.000 1.226 132 I CB 1.593 39.661 38.000 0.114 0.000 1.371 132 I HN 0.352 nan 8.210 nan 0.000 0.468 133 P HA 0.096 nan 4.420 nan 0.000 0.288 133 P C -0.724 176.548 177.300 -0.047 0.000 1.291 133 P CA -0.274 62.794 63.100 -0.053 0.000 0.766 133 P CB 0.608 32.264 31.700 -0.074 0.000 1.242 134 S N -1.813 113.860 115.700 -0.046 0.000 2.652 134 S HA 0.367 4.840 4.470 0.005 0.000 0.273 134 S C -0.328 174.248 174.600 -0.040 0.000 1.172 134 S CA -0.807 57.368 58.200 -0.042 0.000 1.009 134 S CB -0.503 62.675 63.200 -0.036 0.000 1.094 134 S HN 0.142 nan 8.310 nan 0.000 0.471 135 I N 3.236 123.782 120.570 -0.041 0.000 3.075 135 I HA -0.005 4.168 4.170 0.005 0.000 0.320 135 I C 1.421 177.520 176.117 -0.029 0.000 1.211 135 I CA 1.153 62.431 61.300 -0.036 0.000 1.463 135 I CB -0.382 37.599 38.000 -0.033 0.000 1.308 135 I HN 1.014 nan 8.210 nan 0.000 0.553 136 N N 4.175 122.859 118.700 -0.027 0.000 2.708 136 N HA -0.306 4.437 4.740 0.005 0.000 0.251 136 N C 0.093 175.590 175.510 -0.023 0.000 1.123 136 N CA 1.251 54.288 53.050 -0.022 0.000 0.739 136 N CB -1.296 37.179 38.487 -0.019 0.000 1.113 136 N HN 0.872 nan 8.380 nan 0.000 0.561 137 N N -1.336 117.348 118.700 -0.026 0.000 2.693 137 N HA -0.243 4.499 4.740 0.005 0.000 0.249 137 N C 0.007 175.501 175.510 -0.026 0.000 1.119 137 N CA 1.195 54.229 53.050 -0.026 0.000 0.717 137 N CB -1.089 37.384 38.487 -0.023 0.000 1.071 137 N HN 0.670 nan 8.380 nan 0.000 0.555 138 E N -0.841 119.344 120.200 -0.025 0.000 2.478 138 E HA -0.014 4.339 4.350 0.005 0.000 0.198 138 E C -0.046 176.539 176.600 -0.026 0.000 1.046 138 E CA 0.827 57.212 56.400 -0.024 0.000 0.870 138 E CB 0.246 29.933 29.700 -0.022 0.000 0.818 138 E HN 0.345 nan 8.360 nan 0.000 0.527 139 T N 1.447 115.983 114.554 -0.030 0.000 2.993 139 T HA 0.220 4.573 4.350 0.005 0.000 0.312 139 T C -2.744 171.933 174.700 -0.039 0.000 1.115 139 T CA -1.367 60.713 62.100 -0.034 0.000 1.027 139 T CB 2.194 71.042 68.868 -0.034 0.000 1.116 139 T HN -0.116 nan 8.240 nan 0.000 0.464 140 P HA 0.212 nan 4.420 nan 0.000 0.268 140 P C 0.558 177.825 177.300 -0.056 0.000 1.204 140 P CA -0.125 62.945 63.100 -0.050 0.000 0.768 140 P CB 0.304 31.970 31.700 -0.056 0.000 0.842 141 G N 2.557 111.324 108.800 -0.055 0.000 2.760 141 G HA2 0.158 4.121 3.960 0.005 0.000 0.236 141 G HA3 0.158 4.121 3.960 0.005 0.000 0.236 141 G C -0.203 174.651 174.900 -0.076 0.000 1.243 141 G CA -0.404 44.664 45.100 -0.053 0.000 0.850 141 G HN 0.408 nan 8.290 nan 0.000 0.595 142 I N 1.526 122.063 120.570 -0.056 0.000 2.291 142 I HA 0.246 4.419 4.170 0.005 0.000 0.290 142 I C 0.534 176.539 176.117 -0.187 0.000 1.050 142 I CA -0.294 60.935 61.300 -0.118 0.000 1.245 142 I CB 0.955 38.953 38.000 -0.002 0.000 1.405 142 I HN 0.188 nan 8.210 nan 0.000 0.478 143 R N 6.053 126.347 120.500 -0.342 0.000 2.265 143 R HA 0.504 4.846 4.340 0.005 0.000 0.314 143 R C -1.125 174.774 176.300 -0.668 0.000 1.053 143 R CA -0.442 55.425 56.100 -0.389 0.000 0.931 143 R CB 0.917 31.055 30.300 -0.270 0.000 1.024 143 R HN 0.405 nan 8.270 nan 0.000 0.457 144 Y N 0.079 119.989 120.300 -0.649 0.000 2.638 144 Y HA 0.298 4.851 4.550 0.004 0.000 0.339 144 Y C 0.054 175.495 175.900 -0.764 0.000 1.084 144 Y CA -0.855 56.798 58.100 -0.745 0.000 1.068 144 Y CB 2.076 39.905 38.460 -1.053 0.000 1.294 144 Y HN 0.440 nan 8.280 nan 0.000 0.480 145 Q N 0.376 120.038 119.800 -0.229 0.000 2.353 145 Q HA 0.437 4.779 4.340 0.005 0.000 0.275 145 Q C -2.164 173.879 176.000 0.071 0.000 1.029 145 Q CA -0.942 54.828 55.803 -0.054 0.000 0.848 145 Q CB 1.819 30.532 28.738 -0.043 0.000 1.390 145 Q HN 0.676 nan 8.270 nan 0.000 0.401 146 Y N 1.882 122.242 120.300 0.099 0.000 2.379 146 Y HA 0.128 4.681 4.550 0.004 0.000 0.337 146 Y C 0.756 176.690 175.900 0.057 0.000 1.238 146 Y CA 0.862 59.028 58.100 0.110 0.000 1.405 146 Y CB 1.012 39.543 38.460 0.119 0.000 1.310 146 Y HN 0.809 nan 8.280 nan 0.000 0.569 147 N N -0.350 118.496 118.700 0.244 0.000 2.397 147 N HA 0.104 4.847 4.740 0.005 0.000 0.190 147 N C -0.706 174.919 175.510 0.192 0.000 1.099 147 N CA 0.119 53.269 53.050 0.165 0.000 0.876 147 N CB 0.708 39.267 38.487 0.119 0.000 1.143 147 N HN 0.350 nan 8.380 nan 0.000 0.468 148 V N -0.748 119.328 119.914 0.269 0.000 3.093 148 V HA 0.488 4.611 4.120 0.005 0.000 0.320 148 V C 0.032 176.262 176.094 0.226 0.000 1.093 148 V CA -1.317 61.139 62.300 0.261 0.000 1.016 148 V CB 1.120 33.140 31.823 0.330 0.000 1.096 148 V HN -0.033 nan 8.190 nan 0.000 0.452 149 L N 3.815 125.148 121.223 0.183 0.000 2.534 149 L HA 0.291 4.633 4.340 0.005 0.000 0.271 149 L C -1.954 174.904 176.870 -0.020 0.000 1.178 149 L CA -1.021 53.882 54.840 0.105 0.000 0.907 149 L CB 0.163 42.329 42.059 0.177 0.000 1.164 149 L HN 0.568 nan 8.230 nan 0.000 0.482 150 P HA 0.149 nan 4.420 nan 0.000 0.281 150 P C -1.295 175.792 177.300 -0.355 0.000 1.249 150 P CA -0.746 61.971 63.100 -0.638 0.000 0.810 150 P CB 0.870 31.636 31.700 -1.556 0.000 1.008 151 Q N 0.334 120.054 119.800 -0.132 0.000 2.352 151 Q HA 0.408 4.750 4.340 0.005 0.000 0.260 151 Q C 1.134 177.177 176.000 0.071 0.000 0.976 151 Q CA 0.352 56.117 55.803 -0.062 0.000 0.881 151 Q CB 0.097 28.887 28.738 0.088 0.000 1.235 151 Q HN 0.872 nan 8.270 nan 0.000 0.419 152 G N 1.356 110.181 108.800 0.043 0.000 2.258 152 G HA2 -0.262 3.701 3.960 0.005 0.000 0.233 152 G HA3 -0.262 3.701 3.960 0.005 0.000 0.233 152 G C -0.538 174.514 174.900 0.254 0.000 1.006 152 G CA -0.157 45.099 45.100 0.259 0.000 0.620 152 G HN 0.678 nan 8.290 nan 0.000 0.511 153 W N 3.331 124.439 121.300 -0.320 0.000 2.261 153 W HA 0.576 5.238 4.660 0.004 0.000 0.323 153 W C 1.629 177.996 176.519 -0.252 0.000 1.243 153 W CA -0.307 56.779 57.345 -0.432 0.000 1.210 153 W CB 0.891 29.893 29.460 -0.763 0.000 1.149 153 W HN 0.274 nan 8.180 nan 0.000 0.562 154 K N 3.035 123.168 120.400 -0.445 0.000 2.283 154 K HA -0.036 4.287 4.320 0.005 0.000 0.202 154 K C 1.659 177.773 176.600 -0.810 0.000 1.048 154 K CA 1.655 57.654 56.287 -0.480 0.000 0.948 154 K CB -0.485 31.863 32.500 -0.254 0.000 0.742 154 K HN 0.627 nan 8.250 nan 0.000 0.458 155 G N 0.805 108.506 108.800 -1.831 0.000 2.408 155 G HA2 -0.203 3.760 3.960 0.005 0.000 0.217 155 G HA3 -0.203 3.760 3.960 0.005 0.000 0.217 155 G C 1.350 175.617 174.900 -1.054 0.000 1.150 155 G CA 0.673 44.593 45.100 -1.966 0.000 0.776 155 G HN 0.348 nan 8.290 nan 0.000 0.542 156 S N 1.826 117.130 115.700 -0.660 0.000 2.365 156 S HA -0.111 4.362 4.470 0.005 0.000 0.221 156 S C 0.428 174.974 174.600 -0.090 0.000 1.037 156 S CA 1.751 59.712 58.200 -0.397 0.000 1.060 156 S CB -1.060 61.578 63.200 -0.937 0.000 0.974 156 S HN 0.414 nan 8.310 nan 0.000 0.427 157 P HA -0.167 nan 4.420 nan 0.000 0.217 157 P C 1.187 178.530 177.300 0.073 0.000 1.148 157 P CA 1.806 65.031 63.100 0.208 0.000 0.834 157 P CB -0.101 31.605 31.700 0.009 0.000 0.783 158 A N 0.708 123.415 122.820 -0.189 0.000 1.823 158 A HA -0.098 4.225 4.320 0.005 0.000 0.214 158 A C 2.365 179.801 177.584 -0.246 0.000 1.225 158 A CA 1.350 53.196 52.037 -0.319 0.000 0.604 158 A CB -1.564 16.961 19.000 -0.790 0.000 0.878 158 A HN 0.091 nan 8.150 nan 0.000 0.450 159 I N -1.554 118.817 120.570 -0.331 0.000 2.761 159 I HA -0.236 3.937 4.170 0.005 0.000 0.266 159 I C 1.848 177.976 176.117 0.019 0.000 1.239 159 I CA 1.360 62.558 61.300 -0.170 0.000 1.451 159 I CB -0.198 37.720 38.000 -0.136 0.000 1.096 159 I HN 0.459 nan 8.210 nan 0.000 0.465 160 F N 0.385 120.287 119.950 -0.080 0.000 2.678 160 F HA 0.088 4.618 4.527 0.005 0.000 0.305 160 F C 2.090 177.827 175.800 -0.105 0.000 1.090 160 F CA -0.103 57.863 58.000 -0.057 0.000 1.272 160 F CB 0.111 39.116 39.000 0.009 0.000 1.060 160 F HN -0.117 nan 8.300 nan 0.000 0.576 161 Q N 0.606 120.388 119.800 -0.030 0.000 2.045 161 Q HA -0.220 4.123 4.340 0.005 0.000 0.206 161 Q C 2.519 178.394 176.000 -0.208 0.000 0.991 161 Q CA 2.454 58.204 55.803 -0.088 0.000 0.851 161 Q CB -0.780 27.914 28.738 -0.073 0.000 0.911 161 Q HN 0.404 nan 8.270 nan 0.000 0.418 162 S N -0.952 114.623 115.700 -0.208 0.000 2.401 162 S HA -0.251 4.222 4.470 0.005 0.000 0.236 162 S C 1.946 176.352 174.600 -0.325 0.000 1.058 162 S CA 2.254 60.323 58.200 -0.217 0.000 1.151 162 S CB -0.753 62.343 63.200 -0.174 0.000 1.049 162 S HN 0.554 nan 8.310 nan 0.000 0.432 163 S N 0.678 116.061 115.700 -0.530 0.000 2.481 163 S HA 0.060 4.533 4.470 0.005 0.000 0.231 163 S C 1.606 175.716 174.600 -0.817 0.000 0.996 163 S CA 1.069 58.864 58.200 -0.674 0.000 0.942 163 S CB -0.275 62.428 63.200 -0.828 0.000 0.768 163 S HN 0.551 nan 8.310 nan 0.000 0.520 164 M N 2.242 121.379 119.600 -0.772 0.000 2.115 164 M HA -0.012 4.471 4.480 0.005 0.000 0.261 164 M C 2.348 178.454 176.300 -0.324 0.000 1.079 164 M CA 1.820 56.843 55.300 -0.461 0.000 1.143 164 M CB -1.602 30.896 32.600 -0.169 0.000 1.332 164 M HN 0.247 nan 8.290 nan 0.000 0.421 165 T N -0.142 114.267 114.554 -0.242 0.000 2.652 165 T HA -0.255 4.098 4.350 0.005 0.000 0.267 165 T C 1.982 176.571 174.700 -0.184 0.000 1.039 165 T CA 2.477 64.478 62.100 -0.165 0.000 1.153 165 T CB -0.431 68.370 68.868 -0.113 0.000 0.863 165 T HN 0.514 nan 8.240 nan 0.000 0.428 166 K N 0.545 120.815 120.400 -0.216 0.000 2.077 166 K HA -0.169 4.154 4.320 0.005 0.000 0.213 166 K C 2.293 178.766 176.600 -0.211 0.000 1.051 166 K CA 2.249 58.428 56.287 -0.180 0.000 0.929 166 K CB -0.552 31.833 32.500 -0.191 0.000 0.715 166 K HN 0.752 nan 8.250 nan 0.000 0.451 167 I N -1.598 118.715 120.570 -0.429 0.000 3.428 167 I HA -0.044 4.129 4.170 0.005 0.000 0.286 167 I C 1.366 177.276 176.117 -0.345 0.000 1.287 167 I CA 0.566 61.558 61.300 -0.513 0.000 1.396 167 I CB 0.111 37.370 38.000 -1.235 0.000 1.062 167 I HN 0.097 nan 8.210 nan 0.000 0.471 168 L N 0.340 121.399 121.223 -0.274 0.000 2.286 168 L HA 0.100 4.443 4.340 0.005 0.000 0.203 168 L C 2.456 179.277 176.870 -0.081 0.000 1.068 168 L CA 0.457 55.163 54.840 -0.223 0.000 0.811 168 L CB -0.497 41.462 42.059 -0.167 0.000 0.989 168 L HN 0.193 nan 8.230 nan 0.000 0.467 169 E N 0.923 121.095 120.200 -0.046 0.000 2.119 169 E HA -0.279 4.074 4.350 0.005 0.000 0.221 169 E C -0.713 175.914 176.600 0.046 0.000 1.062 169 E CA 2.408 58.810 56.400 0.004 0.000 0.894 169 E CB -1.264 28.439 29.700 0.004 0.000 0.785 169 E HN 0.373 nan 8.360 nan 0.000 0.472 170 P HA -0.209 nan 4.420 nan 0.000 0.218 170 P C 1.241 178.632 177.300 0.153 0.000 1.146 170 P CA 1.428 64.617 63.100 0.148 0.000 0.820 170 P CB -0.170 31.694 31.700 0.273 0.000 0.778 171 F N 0.086 120.025 119.950 -0.018 0.000 2.374 171 F HA 0.162 4.692 4.527 0.005 0.000 0.291 171 F C 2.553 178.332 175.800 -0.035 0.000 1.084 171 F CA 0.372 58.353 58.000 -0.032 0.000 1.413 171 F CB -0.140 38.779 39.000 -0.134 0.000 1.099 171 F HN -0.340 nan 8.300 nan 0.000 0.534 172 R N 0.737 121.296 120.500 0.099 0.000 2.092 172 R HA -0.139 4.204 4.340 0.005 0.000 0.226 172 R C 2.150 178.414 176.300 -0.060 0.000 1.140 172 R CA 1.716 57.833 56.100 0.029 0.000 0.910 172 R CB -0.564 29.759 30.300 0.039 0.000 0.822 172 R HN 0.101 nan 8.270 nan 0.000 0.433 173 K N 0.882 121.263 120.400 -0.033 0.000 2.293 173 K HA -0.252 4.070 4.320 0.005 0.000 0.204 173 K C 1.964 178.517 176.600 -0.078 0.000 1.045 173 K CA 1.220 57.483 56.287 -0.041 0.000 0.933 173 K CB -0.147 32.344 32.500 -0.014 0.000 0.736 173 K HN 0.372 nan 8.250 nan 0.000 0.463 174 Q N 0.362 120.082 119.800 -0.134 0.000 2.444 174 Q HA -0.066 4.277 4.340 0.005 0.000 0.206 174 Q C 0.114 175.966 176.000 -0.246 0.000 0.948 174 Q CA 0.832 56.525 55.803 -0.183 0.000 0.946 174 Q CB 0.295 28.902 28.738 -0.218 0.000 1.027 174 Q HN 0.309 nan 8.270 nan 0.000 0.513 175 N N -1.753 116.802 118.700 -0.243 0.000 2.113 175 N HA 0.116 4.858 4.740 0.005 0.000 0.236 175 N C -2.101 173.342 175.510 -0.111 0.000 1.263 175 N CA -0.102 52.824 53.050 -0.208 0.000 0.831 175 N CB 0.348 38.645 38.487 -0.317 0.000 1.259 175 N HN -0.069 nan 8.380 nan 0.000 0.469 176 P HA -0.261 nan 4.420 nan 0.000 0.170 176 P C -0.444 176.839 177.300 -0.029 0.000 0.913 176 P CA 1.835 64.909 63.100 -0.043 0.000 0.674 176 P CB -0.297 31.379 31.700 -0.039 0.000 0.452 177 D N -1.299 119.081 120.400 -0.032 0.000 2.324 177 D HA 0.198 4.840 4.640 0.005 0.000 0.235 177 D C 0.671 176.974 176.300 0.005 0.000 1.095 177 D CA 0.584 54.574 54.000 -0.015 0.000 0.871 177 D CB -0.177 40.614 40.800 -0.016 0.000 0.906 177 D HN 0.260 nan 8.370 nan 0.000 0.522 178 I N 0.149 120.726 120.570 0.012 0.000 2.582 178 I HA 0.258 4.431 4.170 0.005 0.000 0.292 178 I C -0.759 175.395 176.117 0.062 0.000 1.066 178 I CA -1.020 60.314 61.300 0.057 0.000 1.053 178 I CB 2.638 40.693 38.000 0.092 0.000 1.241 178 I HN -0.385 nan 8.210 nan 0.000 0.421 179 V N 6.498 126.456 119.914 0.075 0.000 2.581 179 V HA 0.526 4.649 4.120 0.005 0.000 0.303 179 V C -0.196 175.969 176.094 0.119 0.000 1.041 179 V CA -0.587 61.756 62.300 0.071 0.000 0.907 179 V CB 2.097 33.937 31.823 0.029 0.000 0.994 179 V HN 0.448 nan 8.190 nan 0.000 0.442 180 I N 4.277 124.923 120.570 0.127 0.000 2.410 180 I HA 0.451 4.623 4.170 0.005 0.000 0.286 180 I C -1.380 174.877 176.117 0.234 0.000 1.009 180 I CA -0.500 60.891 61.300 0.152 0.000 1.111 180 I CB 1.566 39.625 38.000 0.098 0.000 1.262 180 I HN 0.715 nan 8.210 nan 0.000 0.443 181 Y N 6.518 126.905 120.300 0.145 0.000 2.391 181 Y HA 0.419 4.972 4.550 0.004 0.000 0.341 181 Y C -0.672 175.399 175.900 0.286 0.000 0.965 181 Y CA -0.692 57.526 58.100 0.197 0.000 1.067 181 Y CB 1.778 40.366 38.460 0.213 0.000 1.199 181 Y HN 0.523 nan 8.280 nan 0.000 0.450 182 Q N 5.903 125.394 119.800 -0.516 0.000 2.325 182 Q HA 0.295 4.638 4.340 0.005 0.000 0.262 182 Q C -2.320 173.382 176.000 -0.497 0.000 0.968 182 Q CA -0.822 54.760 55.803 -0.369 0.000 0.877 182 Q CB 1.378 30.037 28.738 -0.132 0.000 1.253 182 Q HN 0.793 nan 8.270 nan 0.000 0.448 183 Y N 6.910 127.073 120.300 -0.228 0.000 2.326 183 Y HA 0.303 4.856 4.550 0.004 0.000 0.329 183 Y C -0.030 175.964 175.900 0.156 0.000 0.973 183 Y CA -0.555 57.544 58.100 -0.001 0.000 1.162 183 Y CB 0.811 39.399 38.460 0.214 0.000 1.147 183 Y HN 0.889 nan 8.280 nan 0.000 0.456 184 M N 1.638 121.051 119.600 -0.312 0.000 7.319 184 M HA -0.418 4.065 4.480 0.005 0.000 0.191 184 M C 0.811 177.195 176.300 0.141 0.000 0.480 184 M CA 2.029 57.278 55.300 -0.086 0.000 1.311 184 M CB -1.406 31.233 32.600 0.065 0.000 0.421 184 M HN 0.739 nan 8.290 nan 0.000 0.563 185 D N 0.873 121.403 120.400 0.216 0.000 2.309 185 D HA -0.002 4.641 4.640 0.005 0.000 0.212 185 D C 0.179 176.573 176.300 0.156 0.000 0.968 185 D CA 1.090 55.243 54.000 0.254 0.000 0.882 185 D CB -0.137 40.781 40.800 0.197 0.000 0.918 185 D HN 0.327 nan 8.370 nan 0.000 0.503 186 D N -0.322 120.186 120.400 0.181 0.000 2.294 186 D HA 0.412 5.055 4.640 0.005 0.000 0.250 186 D C -0.329 175.913 176.300 -0.096 0.000 1.058 186 D CA -0.431 53.586 54.000 0.028 0.000 0.950 186 D CB 1.613 42.453 40.800 0.066 0.000 1.158 186 D HN -0.138 nan 8.370 nan 0.000 0.453 187 L N 1.530 122.590 121.223 -0.271 0.000 2.438 187 L HA 0.317 4.660 4.340 0.005 0.000 0.270 187 L C -1.587 175.087 176.870 -0.328 0.000 0.972 187 L CA -0.592 54.120 54.840 -0.213 0.000 0.831 187 L CB 1.370 43.346 42.059 -0.138 0.000 1.273 187 L HN 0.258 nan 8.230 nan 0.000 0.405 188 Y N 3.759 124.111 120.300 0.087 0.000 2.335 188 Y HA 0.702 5.255 4.550 0.004 0.000 0.338 188 Y C -0.078 175.902 175.900 0.134 0.000 0.977 188 Y CA -0.976 57.215 58.100 0.150 0.000 1.114 188 Y CB 1.982 40.594 38.460 0.253 0.000 1.182 188 Y HN 0.330 nan 8.280 nan 0.000 0.463 189 V N 0.330 120.384 119.914 0.234 0.000 2.686 189 V HA 1.067 5.190 4.120 0.005 0.000 0.306 189 V C -0.412 175.799 176.094 0.197 0.000 1.065 189 V CA -0.717 61.687 62.300 0.172 0.000 0.894 189 V CB 1.524 33.396 31.823 0.082 0.000 1.004 189 V HN 0.881 nan 8.190 nan 0.000 0.424 190 G N 2.225 111.126 108.800 0.169 0.000 2.571 190 G HA2 0.832 4.795 3.960 0.005 0.000 0.304 190 G HA3 0.832 4.795 3.960 0.005 0.000 0.304 190 G C -0.722 174.261 174.900 0.138 0.000 1.314 190 G CA -0.153 45.043 45.100 0.160 0.000 0.975 190 G HN 1.760 nan 8.290 nan 0.000 0.485 191 S N -0.351 115.439 115.700 0.151 0.000 2.579 191 S HA 0.472 4.945 4.470 0.005 0.000 0.272 191 S C -0.560 174.052 174.600 0.020 0.000 1.141 191 S CA -0.675 57.594 58.200 0.115 0.000 0.843 191 S CB 2.164 65.501 63.200 0.228 0.000 1.122 191 S HN 0.335 nan 8.310 nan 0.000 0.468 192 D N 0.725 121.130 120.400 0.009 0.000 2.350 192 D HA 0.264 4.907 4.640 0.005 0.000 0.213 192 D C 0.195 176.494 176.300 -0.002 0.000 1.031 192 D CA 0.032 54.020 54.000 -0.021 0.000 0.861 192 D CB -0.249 40.540 40.800 -0.019 0.000 0.926 192 D HN 0.425 nan 8.370 nan 0.000 0.520 193 L N 1.787 123.033 121.223 0.039 0.000 2.499 193 L HA 0.058 4.400 4.340 0.005 0.000 0.281 193 L C 0.965 177.861 176.870 0.044 0.000 1.234 193 L CA -0.283 54.590 54.840 0.054 0.000 0.839 193 L CB 0.148 42.264 42.059 0.095 0.000 1.104 193 L HN 0.067 nan 8.230 nan 0.000 0.500 194 E N 1.407 121.633 120.200 0.044 0.000 2.428 194 E HA -0.011 4.341 4.350 0.005 0.000 0.257 194 E C 1.078 177.721 176.600 0.071 0.000 1.197 194 E CA -0.169 56.256 56.400 0.041 0.000 0.974 194 E CB 0.473 30.197 29.700 0.040 0.000 0.976 194 E HN 0.546 nan 8.360 nan 0.000 0.463 195 I N 0.854 121.463 120.570 0.064 0.000 2.091 195 I HA -0.309 3.864 4.170 0.005 0.000 0.240 195 I C 1.913 178.106 176.117 0.126 0.000 1.046 195 I CA 2.594 63.951 61.300 0.094 0.000 1.306 195 I CB -0.758 37.292 38.000 0.084 0.000 1.018 195 I HN 0.767 nan 8.210 nan 0.000 0.404 196 G N -0.553 108.301 108.800 0.090 0.000 2.446 196 G HA2 -0.306 3.657 3.960 0.005 0.000 0.217 196 G HA3 -0.306 3.657 3.960 0.005 0.000 0.217 196 G C 1.489 176.440 174.900 0.085 0.000 1.168 196 G CA 0.935 46.082 45.100 0.079 0.000 0.771 196 G HN 0.571 nan 8.290 nan 0.000 0.551 197 Q N -0.769 119.084 119.800 0.088 0.000 2.020 197 Q HA -0.136 4.207 4.340 0.005 0.000 0.202 197 Q C 2.242 178.306 176.000 0.107 0.000 0.982 197 Q CA 1.508 57.361 55.803 0.083 0.000 0.838 197 Q CB -0.318 28.465 28.738 0.075 0.000 0.899 197 Q HN 0.728 nan 8.270 nan 0.000 0.423 198 H N 0.949 120.041 119.070 0.038 0.000 2.261 198 H HA -0.177 4.381 4.556 0.004 0.000 0.290 198 H C 2.066 177.423 175.328 0.048 0.000 1.081 198 H CA 2.425 58.497 56.048 0.040 0.000 1.196 198 H CB 0.080 29.855 29.762 0.021 0.000 1.350 198 H HN 0.066 nan 8.280 nan 0.000 0.498 199 R N -0.765 119.785 120.500 0.083 0.000 2.097 199 R HA -0.165 4.177 4.340 0.005 0.000 0.236 199 R C 2.622 178.917 176.300 -0.008 0.000 1.135 199 R CA 2.345 58.455 56.100 0.016 0.000 0.934 199 R CB -1.051 29.298 30.300 0.081 0.000 0.846 199 R HN 0.658 nan 8.270 nan 0.000 0.431 200 T N -0.016 114.555 114.554 0.028 0.000 2.721 200 T HA -0.212 4.141 4.350 0.005 0.000 0.268 200 T C 1.658 176.378 174.700 0.034 0.000 1.038 200 T CA 1.688 63.807 62.100 0.031 0.000 1.145 200 T CB -0.214 68.679 68.868 0.042 0.000 0.858 200 T HN 0.304 nan 8.240 nan 0.000 0.459 201 K N 0.287 120.705 120.400 0.031 0.000 2.155 201 K HA 0.136 4.459 4.320 0.005 0.000 0.203 201 K C 2.282 178.914 176.600 0.054 0.000 1.052 201 K CA 0.744 57.084 56.287 0.088 0.000 0.948 201 K CB -0.176 32.380 32.500 0.092 0.000 0.728 201 K HN 0.272 nan 8.250 nan 0.000 0.448 202 I N 1.852 122.374 120.570 -0.081 0.000 2.113 202 I HA -0.257 3.916 4.170 0.005 0.000 0.238 202 I C 2.203 178.255 176.117 -0.109 0.000 1.070 202 I CA 1.637 62.849 61.300 -0.147 0.000 1.332 202 I CB -0.958 36.937 38.000 -0.174 0.000 1.044 202 I HN 0.280 nan 8.210 nan 0.000 0.402 203 E N 0.398 120.567 120.200 -0.052 0.000 2.147 203 E HA -0.301 4.052 4.350 0.005 0.000 0.199 203 E C 2.108 178.700 176.600 -0.014 0.000 1.005 203 E CA 1.638 58.022 56.400 -0.027 0.000 0.810 203 E CB -0.077 29.623 29.700 0.000 0.000 0.736 203 E HN 0.440 nan 8.360 nan 0.000 0.460 204 E N 0.527 120.740 120.200 0.021 0.000 2.085 204 E HA -0.223 4.130 4.350 0.005 0.000 0.194 204 E C 2.198 178.802 176.600 0.006 0.000 0.994 204 E CA 0.862 57.315 56.400 0.088 0.000 0.801 204 E CB -0.076 29.757 29.700 0.223 0.000 0.743 204 E HN 0.262 nan 8.360 nan 0.000 0.453 205 L N 0.398 121.474 121.223 -0.245 0.000 1.994 205 L HA -0.205 4.138 4.340 0.005 0.000 0.208 205 L C 2.690 179.418 176.870 -0.237 0.000 1.071 205 L CA 1.312 55.800 54.840 -0.586 0.000 0.745 205 L CB -0.223 41.306 42.059 -0.882 0.000 0.892 205 L HN 0.154 nan 8.230 nan 0.000 0.431 206 R N -0.702 119.706 120.500 -0.154 0.000 2.115 206 R HA -0.246 4.096 4.340 0.005 0.000 0.239 206 R C 2.254 178.559 176.300 0.009 0.000 1.133 206 R CA 1.879 57.939 56.100 -0.067 0.000 0.935 206 R CB -0.522 29.750 30.300 -0.046 0.000 0.853 206 R HN 0.456 nan 8.270 nan 0.000 0.433 207 Q N -0.097 119.719 119.800 0.027 0.000 2.047 207 Q HA -0.265 4.078 4.340 0.005 0.000 0.211 207 Q C 2.113 178.186 176.000 0.122 0.000 1.005 207 Q CA 1.708 57.549 55.803 0.064 0.000 0.866 207 Q CB -0.990 27.785 28.738 0.062 0.000 0.938 207 Q HN 0.533 nan 8.270 nan 0.000 0.414 208 H N 0.712 119.799 119.070 0.029 0.000 2.289 208 H HA -0.116 4.443 4.556 0.004 0.000 0.294 208 H C 2.216 177.633 175.328 0.149 0.000 1.095 208 H CA 1.882 57.982 56.048 0.087 0.000 1.256 208 H CB -0.357 29.425 29.762 0.033 0.000 1.359 208 H HN 0.186 nan 8.280 nan 0.000 0.487 209 L N -0.170 121.240 121.223 0.313 0.000 2.046 209 L HA -0.183 4.159 4.340 0.005 0.000 0.208 209 L C 2.865 179.901 176.870 0.276 0.000 1.077 209 L CA 0.743 55.716 54.840 0.222 0.000 0.747 209 L CB -0.513 41.554 42.059 0.013 0.000 0.896 209 L HN 0.195 nan 8.230 nan 0.000 0.432 210 L N 0.215 121.542 121.223 0.174 0.000 2.197 210 L HA -0.240 4.103 4.340 0.005 0.000 0.215 210 L C 2.457 179.427 176.870 0.168 0.000 1.095 210 L CA 1.694 56.616 54.840 0.137 0.000 0.764 210 L CB -0.584 41.524 42.059 0.082 0.000 0.897 210 L HN 0.144 nan 8.230 nan 0.000 0.436 211 R N -1.892 118.745 120.500 0.229 0.000 2.339 211 R HA -0.073 4.270 4.340 0.005 0.000 0.199 211 R C -0.530 175.775 176.300 0.007 0.000 1.018 211 R CA 0.246 56.405 56.100 0.099 0.000 1.036 211 R CB -0.124 30.185 30.300 0.014 0.000 0.899 211 R HN 0.303 nan 8.270 nan 0.000 0.473 234 L N 0.346 121.664 121.223 0.158 0.000 2.352 234 L HA 0.559 4.902 4.340 0.005 0.000 0.269 234 L C 0.055 176.898 176.870 -0.046 0.000 1.034 234 L CA -0.867 54.123 54.840 0.249 0.000 0.806 234 L CB 0.851 43.102 42.059 0.320 0.000 1.244 234 L HN 0.206 nan 8.230 nan 0.000 0.447 235 H N 0.101 119.191 119.070 0.033 0.000 2.439 235 H HA 0.208 4.767 4.556 0.005 0.000 0.228 235 H C -2.062 173.047 175.328 -0.364 0.000 1.423 235 H CA -1.392 54.584 56.048 -0.119 0.000 1.386 235 H CB 0.449 30.189 29.762 -0.037 0.000 1.641 235 H HN 0.307 nan 8.280 nan 0.000 0.508 236 P HA -0.220 nan 4.420 nan 0.000 0.220 236 P C 0.192 176.911 177.300 -0.968 0.000 1.149 236 P CA 1.461 63.666 63.100 -1.491 0.000 0.829 236 P CB 0.173 31.269 31.700 -1.006 0.000 0.772 237 D N -1.423 118.706 120.400 -0.452 0.000 2.652 237 D HA -0.010 4.632 4.640 0.005 0.000 0.247 237 D C 1.353 177.590 176.300 -0.104 0.000 1.232 237 D CA 0.523 54.382 54.000 -0.235 0.000 0.863 237 D CB -0.432 40.288 40.800 -0.133 0.000 1.023 237 D HN 0.301 nan 8.370 nan 0.000 0.474 238 K N -0.572 119.779 120.400 -0.082 0.000 2.562 238 K HA 0.046 4.368 4.320 0.005 0.000 0.218 238 K C -0.566 176.240 176.600 0.344 0.000 1.374 238 K CA -0.429 55.950 56.287 0.152 0.000 0.996 238 K CB 0.492 33.130 32.500 0.230 0.000 1.127 238 K HN -0.091 nan 8.250 nan 0.000 0.603 239 W N 2.867 124.191 121.300 0.041 0.000 2.272 239 W HA 0.377 5.040 4.660 0.005 0.000 0.318 239 W C 0.462 177.000 176.519 0.032 0.000 1.255 239 W CA -0.288 57.083 57.345 0.043 0.000 1.200 239 W CB 0.386 29.858 29.460 0.020 0.000 1.170 239 W HN 0.192 nan 8.180 nan 0.000 0.549 240 T N -2.464 112.251 114.554 0.269 0.000 2.676 240 T HA 0.436 4.789 4.350 0.005 0.000 0.299 240 T C -1.083 173.710 174.700 0.156 0.000 1.657 240 T CA -0.939 61.271 62.100 0.184 0.000 0.985 240 T CB 0.732 69.686 68.868 0.144 0.000 1.926 240 T HN 0.076 nan 8.240 nan 0.000 0.456 241 V N 2.090 122.090 119.914 0.143 0.000 2.567 241 V HA 0.530 4.652 4.120 0.005 0.000 0.289 241 V C -0.121 176.047 176.094 0.124 0.000 1.049 241 V CA -0.705 61.676 62.300 0.135 0.000 0.969 241 V CB 1.479 33.396 31.823 0.157 0.000 0.995 241 V HN 0.724 nan 8.190 nan 0.000 0.471 242 Q N 4.225 124.092 119.800 0.111 0.000 2.205 242 Q HA 0.426 4.769 4.340 0.005 0.000 0.249 242 Q C -2.393 173.678 176.000 0.118 0.000 0.948 242 Q CA -2.041 53.822 55.803 0.099 0.000 0.895 242 Q CB 1.405 30.177 28.738 0.057 0.000 1.249 242 Q HN 0.496 nan 8.270 nan 0.000 0.458 243 P HA 0.238 nan 4.420 nan 0.000 0.282 243 P C -0.660 176.644 177.300 0.007 0.000 1.262 243 P CA -0.372 62.762 63.100 0.057 0.000 0.773 243 P CB 0.622 32.346 31.700 0.040 0.000 0.879 244 I N 4.774 125.332 120.570 -0.021 0.000 2.365 244 I HA 0.163 4.335 4.170 0.005 0.000 0.291 244 I C 0.369 176.395 176.117 -0.152 0.000 1.004 244 I CA -0.503 60.698 61.300 -0.165 0.000 1.311 244 I CB 1.501 39.320 38.000 -0.301 0.000 1.401 244 I HN 0.204 nan 8.210 nan 0.000 0.491 245 V N 5.952 125.762 119.914 -0.174 0.000 2.540 245 V HA 0.649 4.771 4.120 0.005 0.000 0.302 245 V C -0.409 175.609 176.094 -0.125 0.000 1.035 245 V CA -0.880 61.352 62.300 -0.112 0.000 0.873 245 V CB 1.389 33.171 31.823 -0.068 0.000 0.992 245 V HN 0.488 nan 8.190 nan 0.000 0.428 246 L N 4.268 125.451 121.223 -0.066 0.000 2.421 246 L HA 0.579 4.921 4.340 0.005 0.000 0.263 246 L C -1.959 174.929 176.870 0.031 0.000 1.122 246 L CA -1.710 53.121 54.840 -0.014 0.000 0.804 246 L CB 0.798 42.884 42.059 0.045 0.000 1.150 246 L HN 0.460 nan 8.230 nan 0.000 0.457 247 P HA 0.146 nan 4.420 nan 0.000 0.270 247 P C -1.239 176.121 177.300 0.100 0.000 1.223 247 P CA -0.205 62.903 63.100 0.013 0.000 0.785 247 P CB 0.489 32.156 31.700 -0.056 0.000 0.923 248 E N 1.086 121.271 120.200 -0.024 0.000 2.256 248 E HA 0.436 4.789 4.350 0.005 0.000 0.268 248 E C -0.806 175.701 176.600 -0.154 0.000 0.877 248 E CA -0.769 55.665 56.400 0.057 0.000 0.757 248 E CB 1.933 31.663 29.700 0.052 0.000 1.183 248 E HN 0.298 nan 8.360 nan 0.000 0.418 249 K N 1.625 121.918 120.400 -0.179 0.000 2.508 249 K HA 0.225 4.547 4.320 0.005 0.000 0.260 249 K C -0.391 176.136 176.600 -0.122 0.000 0.949 249 K CA -0.818 55.233 56.287 -0.394 0.000 0.834 249 K CB 1.827 33.676 32.500 -1.085 0.000 1.365 249 K HN 0.304 nan 8.250 nan 0.000 0.437 250 D N 0.725 121.055 120.400 -0.117 0.000 2.088 250 D HA -0.111 4.531 4.640 0.005 0.000 0.191 250 D C 0.473 176.805 176.300 0.054 0.000 0.992 250 D CA 1.624 55.616 54.000 -0.014 0.000 0.831 250 D CB 0.094 40.873 40.800 -0.035 0.000 0.973 250 D HN 0.526 nan 8.370 nan 0.000 0.447 251 S N -1.388 114.305 115.700 -0.012 0.000 2.542 251 S HA 0.588 5.061 4.470 0.005 0.000 0.293 251 S C -1.219 173.385 174.600 0.006 0.000 1.089 251 S CA -1.042 57.215 58.200 0.094 0.000 0.961 251 S CB 1.532 64.760 63.200 0.048 0.000 1.062 251 S HN 0.126 nan 8.310 nan 0.000 0.483 252 W N 1.282 122.578 121.300 -0.006 0.000 2.627 252 W HA 0.641 5.304 4.660 0.005 0.000 0.339 252 W C 0.555 177.071 176.519 -0.005 0.000 1.058 252 W CA -0.502 56.839 57.345 -0.006 0.000 1.223 252 W CB 1.593 31.049 29.460 -0.006 0.000 1.389 252 W HN 0.882 nan 8.180 nan 0.000 0.541 253 T N -2.372 112.299 114.554 0.195 0.000 2.936 253 T HA 0.372 4.725 4.350 0.005 0.000 0.282 253 T C 0.751 175.534 174.700 0.139 0.000 1.003 253 T CA -0.756 61.416 62.100 0.119 0.000 1.005 253 T CB 1.167 70.067 68.868 0.054 0.000 1.097 253 T HN 0.197 nan 8.240 nan 0.000 0.532 254 V N 1.569 121.536 119.914 0.088 0.000 2.282 254 V HA -0.232 3.890 4.120 0.005 0.000 0.249 254 V C 2.879 179.020 176.094 0.078 0.000 1.057 254 V CA 2.390 64.734 62.300 0.072 0.000 1.032 254 V CB -1.152 30.698 31.823 0.046 0.000 0.645 254 V HN 1.020 nan 8.190 nan 0.000 0.447 255 N N -0.100 118.638 118.700 0.065 0.000 2.043 255 N HA -0.243 4.499 4.740 0.005 0.000 0.193 255 N C 1.622 177.181 175.510 0.083 0.000 1.037 255 N CA 1.912 54.996 53.050 0.056 0.000 0.851 255 N CB -0.153 38.354 38.487 0.033 0.000 1.027 255 N HN 0.447 nan 8.380 nan 0.000 0.422 256 D N 0.970 121.433 120.400 0.104 0.000 2.133 256 D HA -0.164 4.478 4.640 0.005 0.000 0.192 256 D C 2.037 178.500 176.300 0.272 0.000 1.001 256 D CA 1.006 55.099 54.000 0.155 0.000 0.844 256 D CB -0.359 40.544 40.800 0.172 0.000 0.944 256 D HN 0.427 nan 8.370 nan 0.000 0.447 257 I N 0.517 121.249 120.570 0.270 0.000 2.252 257 I HA -0.255 3.918 4.170 0.005 0.000 0.245 257 I C 2.448 178.633 176.117 0.114 0.000 1.102 257 I CA 0.883 62.299 61.300 0.193 0.000 1.385 257 I CB -0.242 37.824 38.000 0.109 0.000 1.064 257 I HN 0.030 nan 8.210 nan 0.000 0.414 258 Q N 0.892 120.747 119.800 0.091 0.000 2.061 258 Q HA -0.223 4.120 4.340 0.005 0.000 0.204 258 Q C 2.227 178.270 176.000 0.072 0.000 0.984 258 Q CA 1.472 57.313 55.803 0.064 0.000 0.846 258 Q CB -0.139 28.629 28.738 0.049 0.000 0.902 258 Q HN 0.484 nan 8.270 nan 0.000 0.421 259 K N 0.484 120.933 120.400 0.082 0.000 2.026 259 K HA -0.163 4.160 4.320 0.005 0.000 0.208 259 K C 2.175 178.839 176.600 0.107 0.000 1.048 259 K CA 1.018 57.352 56.287 0.077 0.000 0.929 259 K CB -0.381 32.157 32.500 0.062 0.000 0.713 259 K HN 0.092 nan 8.250 nan 0.000 0.439 260 L N 1.557 122.869 121.223 0.149 0.000 2.013 260 L HA -0.201 4.142 4.340 0.005 0.000 0.212 260 L C 2.128 179.076 176.870 0.131 0.000 1.073 260 L CA 1.563 56.506 54.840 0.172 0.000 0.753 260 L CB -0.488 41.715 42.059 0.240 0.000 0.890 260 L HN -0.085 nan 8.230 nan 0.000 0.432 261 V N 0.087 120.057 119.914 0.093 0.000 2.343 261 V HA -0.206 3.917 4.120 0.005 0.000 0.247 261 V C 2.583 178.727 176.094 0.083 0.000 1.051 261 V CA 1.783 64.123 62.300 0.067 0.000 1.036 261 V CB -1.338 30.508 31.823 0.038 0.000 0.654 261 V HN 0.676 nan 8.190 nan 0.000 0.451 262 G N -0.647 108.206 108.800 0.087 0.000 2.418 262 G HA2 -0.264 3.698 3.960 0.005 0.000 0.217 262 G HA3 -0.264 3.698 3.960 0.005 0.000 0.217 262 G C 1.649 176.636 174.900 0.144 0.000 1.158 262 G CA 0.981 46.135 45.100 0.091 0.000 0.771 262 G HN 0.418 nan 8.290 nan 0.000 0.545 263 K N 0.054 120.566 120.400 0.187 0.000 1.985 263 K HA 0.091 4.414 4.320 0.005 0.000 0.210 263 K C 2.534 179.370 176.600 0.393 0.000 1.047 263 K CA 0.837 57.331 56.287 0.345 0.000 0.932 263 K CB -0.502 32.218 32.500 0.367 0.000 0.716 263 K HN 0.269 nan 8.250 nan 0.000 0.439 264 L N 0.765 122.171 121.223 0.305 0.000 1.989 264 L HA -0.281 4.062 4.340 0.005 0.000 0.211 264 L C 2.304 179.208 176.870 0.058 0.000 1.071 264 L CA 1.757 56.722 54.840 0.209 0.000 0.749 264 L CB -0.819 41.319 42.059 0.132 0.000 0.890 264 L HN 0.341 nan 8.230 nan 0.000 0.431 265 N N -0.335 118.398 118.700 0.055 0.000 2.037 265 N HA -0.303 4.439 4.740 0.005 0.000 0.196 265 N C 1.670 177.147 175.510 -0.056 0.000 1.034 265 N CA 2.107 55.154 53.050 -0.004 0.000 0.861 265 N CB -0.447 38.054 38.487 0.023 0.000 1.039 265 N HN 0.380 nan 8.380 nan 0.000 0.427 266 W N 1.110 122.288 121.300 -0.204 0.000 2.332 266 W HA -0.100 4.564 4.660 0.005 0.000 0.321 266 W C 2.393 178.603 176.519 -0.516 0.000 1.219 266 W CA 2.638 59.792 57.345 -0.318 0.000 1.277 266 W CB -0.991 28.306 29.460 -0.273 0.000 1.161 266 W HN 0.193 nan 8.180 nan 0.000 0.476 267 A N 0.244 122.767 122.820 -0.496 0.000 2.104 267 A HA -0.313 4.010 4.320 0.005 0.000 0.223 267 A C 1.959 179.225 177.584 -0.530 0.000 1.164 267 A CA 2.594 54.097 52.037 -0.890 0.000 0.659 267 A CB -1.604 16.892 19.000 -0.841 0.000 0.808 267 A HN 0.503 nan 8.150 nan 0.000 0.465 268 S N -0.938 114.527 115.700 -0.392 0.000 2.603 268 S HA -0.100 4.373 4.470 0.005 0.000 0.229 268 S C 1.405 175.748 174.600 -0.430 0.000 0.972 268 S CA 0.974 59.003 58.200 -0.285 0.000 0.935 268 S CB -0.336 62.745 63.200 -0.199 0.000 0.769 268 S HN 0.735 nan 8.310 nan 0.000 0.536 269 Q N -0.045 119.315 119.800 -0.734 0.000 2.451 269 Q HA 0.334 4.677 4.340 0.005 0.000 0.206 269 Q C 1.465 176.998 176.000 -0.779 0.000 0.947 269 Q CA 0.631 55.891 55.803 -0.905 0.000 0.937 269 Q CB -0.047 27.731 28.738 -1.600 0.000 1.025 269 Q HN 0.656 nan 8.270 nan 0.000 0.511 270 I N -1.805 118.382 120.570 -0.639 0.000 3.718 270 I HA 0.035 4.208 4.170 0.005 0.000 0.297 270 I C -0.347 175.395 176.117 -0.625 0.000 1.220 270 I CA 0.226 61.202 61.300 -0.540 0.000 1.381 270 I CB 0.787 38.509 38.000 -0.462 0.000 1.238 270 I HN -0.004 nan 8.210 nan 0.000 0.448 271 Y N 1.036 121.187 120.300 -0.250 0.000 2.363 271 Y HA 0.330 4.882 4.550 0.004 0.000 0.325 271 Y C -2.126 173.668 175.900 -0.175 0.000 0.984 271 Y CA -1.956 56.042 58.100 -0.169 0.000 1.248 271 Y CB 0.971 39.365 38.460 -0.108 0.000 1.116 271 Y HN -0.141 nan 8.280 nan 0.000 0.470 272 P HA -0.020 nan 4.420 nan 0.000 0.233 272 P C 1.450 178.731 177.300 -0.031 0.000 1.167 272 P CA 0.934 63.991 63.100 -0.070 0.000 0.770 272 P CB 0.530 32.177 31.700 -0.088 0.000 0.837 273 G N -0.379 108.427 108.800 0.010 0.000 2.511 273 G HA2 -0.039 3.924 3.960 0.005 0.000 0.217 273 G HA3 -0.039 3.924 3.960 0.005 0.000 0.217 273 G C 0.626 175.521 174.900 -0.009 0.000 1.133 273 G CA -0.133 44.968 45.100 0.002 0.000 0.792 273 G HN 0.221 nan 8.290 nan 0.000 0.539 274 I N 1.249 121.819 120.570 -0.000 0.000 2.668 274 I HA 0.095 4.268 4.170 0.005 0.000 0.285 274 I C -0.046 176.054 176.117 -0.028 0.000 1.168 274 I CA 0.743 62.033 61.300 -0.017 0.000 1.424 274 I CB 0.594 38.590 38.000 -0.007 0.000 1.377 274 I HN 0.006 nan 8.210 nan 0.000 0.560 275 K N 5.345 125.728 120.400 -0.028 0.000 2.422 275 K HA 0.410 4.732 4.320 0.005 0.000 0.251 275 K C 0.024 176.605 176.600 -0.032 0.000 0.933 275 K CA -0.634 55.633 56.287 -0.033 0.000 0.798 275 K CB 2.734 35.214 32.500 -0.034 0.000 1.238 275 K HN 0.466 nan 8.250 nan 0.000 0.428 276 V N -0.729 119.166 119.914 -0.031 0.000 3.380 276 V HA 0.168 4.291 4.120 0.005 0.000 0.307 276 V C 1.751 177.823 176.094 -0.035 0.000 1.434 276 V CA -0.084 62.197 62.300 -0.031 0.000 1.075 276 V CB -0.024 31.788 31.823 -0.018 0.000 0.954 276 V HN 0.786 nan 8.190 nan 0.000 0.444 277 R N 0.831 121.310 120.500 -0.036 0.000 2.148 277 R HA -0.217 4.126 4.340 0.005 0.000 0.230 277 R C 2.398 178.675 176.300 -0.038 0.000 1.120 277 R CA 2.860 58.940 56.100 -0.034 0.000 0.902 277 R CB -0.311 29.969 30.300 -0.033 0.000 0.839 277 R HN 0.525 nan 8.270 nan 0.000 0.431 278 Q N 0.541 120.314 119.800 -0.046 0.000 2.045 278 Q HA -0.208 4.135 4.340 0.005 0.000 0.206 278 Q C 2.374 178.336 176.000 -0.063 0.000 0.991 278 Q CA 1.859 57.630 55.803 -0.053 0.000 0.851 278 Q CB -0.621 28.080 28.738 -0.062 0.000 0.911 278 Q HN 0.475 nan 8.270 nan 0.000 0.418 279 L N -0.300 120.877 121.223 -0.076 0.000 2.013 279 L HA -0.247 4.096 4.340 0.005 0.000 0.212 279 L C 2.676 179.513 176.870 -0.055 0.000 1.073 279 L CA 1.255 56.043 54.840 -0.087 0.000 0.753 279 L CB -0.659 41.342 42.059 -0.097 0.000 0.890 279 L HN 0.244 nan 8.230 nan 0.000 0.432 280 C N -0.319 118.958 119.300 -0.038 0.000 2.422 280 C HA -0.124 4.339 4.460 0.005 0.000 0.286 280 C C 2.724 177.701 174.990 -0.022 0.000 1.412 280 C CA 0.639 59.643 59.018 -0.023 0.000 1.786 280 C CB -0.932 26.797 27.740 -0.018 0.000 1.835 280 C HN 0.400 nan 8.230 nan 0.000 0.533 281 K N 0.411 120.794 120.400 -0.028 0.000 2.116 281 K HA 0.039 4.362 4.320 0.005 0.000 0.203 281 K C 1.682 178.269 176.600 -0.022 0.000 1.052 281 K CA 0.925 57.198 56.287 -0.024 0.000 0.952 281 K CB -0.161 32.322 32.500 -0.028 0.000 0.729 281 K HN 0.469 nan 8.250 nan 0.000 0.446 282 L N 0.726 121.932 121.223 -0.030 0.000 2.353 282 L HA -0.147 4.196 4.340 0.005 0.000 0.220 282 L C 1.477 178.340 176.870 -0.011 0.000 1.133 282 L CA 0.354 55.179 54.840 -0.025 0.000 0.798 282 L CB -0.161 41.874 42.059 -0.040 0.000 0.922 282 L HN 0.098 nan 8.230 nan 0.000 0.445 283 L N -0.404 120.813 121.223 -0.010 0.000 2.612 283 L HA 0.118 4.460 4.340 0.005 0.000 0.230 283 L C 1.096 177.966 176.870 0.001 0.000 1.140 283 L CA 0.627 55.467 54.840 0.000 0.000 0.896 283 L CB -0.615 41.446 42.059 0.003 0.000 1.065 283 L HN 0.069 nan 8.230 nan 0.000 0.447 284 R N -0.759 119.739 120.500 -0.003 0.000 2.531 284 R HA 0.550 4.893 4.340 0.005 0.000 0.273 284 R C 0.631 176.932 176.300 0.001 0.000 1.070 284 R CA 0.387 56.486 56.100 -0.002 0.000 1.112 284 R CB 0.551 30.849 30.300 -0.005 0.000 1.049 284 R HN 0.228 nan 8.270 nan 0.000 0.508 285 G N 0.138 108.938 108.800 0.001 0.000 2.610 285 G HA2 -0.221 3.742 3.960 0.005 0.000 0.304 285 G HA3 -0.221 3.742 3.960 0.005 0.000 0.304 285 G C -0.562 174.341 174.900 0.004 0.000 1.309 285 G CA -0.322 44.779 45.100 0.002 0.000 0.906 285 G HN 0.688 nan 8.290 nan 0.000 0.521 286 T N -1.448 113.109 114.554 0.005 0.000 3.250 286 T HA 0.665 5.017 4.350 0.005 0.000 0.391 286 T C 0.031 174.735 174.700 0.008 0.000 1.502 286 T CA -0.333 61.771 62.100 0.007 0.000 1.320 286 T CB 0.562 69.433 68.868 0.005 0.000 1.102 286 T HN 0.688 nan 8.240 nan 0.000 0.610 287 K N 1.621 122.027 120.400 0.010 0.000 2.090 287 K HA 0.727 5.050 4.320 0.005 0.000 0.250 287 K C 0.498 177.106 176.600 0.013 0.000 1.004 287 K CA -0.880 55.414 56.287 0.012 0.000 0.919 287 K CB 1.116 33.625 32.500 0.015 0.000 1.045 287 K HN 0.664 nan 8.250 nan 0.000 0.471 288 A N 2.179 125.007 122.820 0.013 0.000 2.477 288 A HA 0.068 4.390 4.320 0.005 0.000 0.246 288 A C 1.294 178.887 177.584 0.016 0.000 1.078 288 A CA -0.205 51.839 52.037 0.012 0.000 0.770 288 A CB -0.142 18.864 19.000 0.010 0.000 1.011 288 A HN 0.840 nan 8.150 nan 0.000 0.494 289 L N 1.858 123.090 121.223 0.015 0.000 2.137 289 L HA -0.229 4.113 4.340 0.005 0.000 0.213 289 L C 2.452 179.334 176.870 0.020 0.000 1.085 289 L CA 2.163 57.014 54.840 0.019 0.000 0.760 289 L CB -0.590 41.478 42.059 0.014 0.000 0.893 289 L HN 0.978 nan 8.230 nan 0.000 0.434 290 T N -4.013 110.550 114.554 0.015 0.000 3.129 290 T HA -0.011 4.342 4.350 0.005 0.000 0.251 290 T C 0.658 175.369 174.700 0.018 0.000 1.117 290 T CA -0.266 61.842 62.100 0.013 0.000 1.034 290 T CB -0.079 68.792 68.868 0.005 0.000 0.968 290 T HN 0.293 nan 8.240 nan 0.000 0.526 291 E N 1.497 121.710 120.200 0.021 0.000 2.392 291 E HA 0.269 4.622 4.350 0.005 0.000 0.264 291 E C -0.724 175.898 176.600 0.037 0.000 1.024 291 E CA -0.474 55.940 56.400 0.024 0.000 0.903 291 E CB 0.751 30.465 29.700 0.022 0.000 0.963 291 E HN 0.047 nan 8.360 nan 0.000 0.432 292 V N 5.689 125.626 119.914 0.038 0.000 2.583 292 V HA 0.167 4.290 4.120 0.005 0.000 0.287 292 V C 0.200 176.330 176.094 0.059 0.000 1.051 292 V CA -0.377 61.957 62.300 0.057 0.000 1.010 292 V CB 1.060 32.913 31.823 0.050 0.000 0.988 292 V HN 0.572 nan 8.190 nan 0.000 0.478 293 I N 6.385 127.005 120.570 0.084 0.000 2.474 293 I HA 0.487 4.660 4.170 0.005 0.000 0.294 293 I C -2.277 173.878 176.117 0.064 0.000 1.005 293 I CA -2.517 58.820 61.300 0.061 0.000 1.113 293 I CB 1.955 39.985 38.000 0.050 0.000 1.289 293 I HN 0.456 nan 8.210 nan 0.000 0.436 294 P HA 0.369 nan 4.420 nan 0.000 0.290 294 P C -0.861 176.432 177.300 -0.013 0.000 1.276 294 P CA -0.545 62.569 63.100 0.024 0.000 0.808 294 P CB 1.515 33.225 31.700 0.017 0.000 0.966 295 L N 2.916 124.118 121.223 -0.035 0.000 2.319 295 L HA 0.186 4.529 4.340 0.005 0.000 0.280 295 L C 0.963 177.792 176.870 -0.069 0.000 1.099 295 L CA -0.120 54.663 54.840 -0.095 0.000 0.828 295 L CB 0.595 42.548 42.059 -0.176 0.000 1.150 295 L HN 0.383 nan 8.230 nan 0.000 0.442 296 T N 1.613 116.124 114.554 -0.072 0.000 2.903 296 T HA -0.049 4.303 4.350 0.005 0.000 0.314 296 T C 1.136 175.800 174.700 -0.059 0.000 1.078 296 T CA -0.325 61.742 62.100 -0.054 0.000 1.114 296 T CB 1.263 70.101 68.868 -0.051 0.000 0.987 296 T HN 0.563 nan 8.240 nan 0.000 0.548 297 E N 0.944 121.118 120.200 -0.043 0.000 2.153 297 E HA -0.129 4.224 4.350 0.005 0.000 0.194 297 E C 1.806 178.378 176.600 -0.047 0.000 0.988 297 E CA 1.337 57.714 56.400 -0.040 0.000 0.811 297 E CB -0.004 29.679 29.700 -0.028 0.000 0.746 297 E HN 0.647 nan 8.360 nan 0.000 0.466 298 E N 0.040 120.212 120.200 -0.047 0.000 2.007 298 E HA -0.146 4.207 4.350 0.005 0.000 0.194 298 E C 1.993 178.553 176.600 -0.065 0.000 0.999 298 E CA 1.437 57.809 56.400 -0.048 0.000 0.811 298 E CB -0.597 29.077 29.700 -0.043 0.000 0.762 298 E HN 0.330 nan 8.360 nan 0.000 0.450 299 A N 0.940 123.711 122.820 -0.081 0.000 1.903 299 A HA -0.363 3.960 4.320 0.005 0.000 0.219 299 A C 2.181 179.687 177.584 -0.130 0.000 1.191 299 A CA 2.229 54.197 52.037 -0.115 0.000 0.638 299 A CB -0.801 18.115 19.000 -0.141 0.000 0.823 299 A HN 0.253 nan 8.150 nan 0.000 0.451 300 E N -0.563 119.568 120.200 -0.116 0.000 2.065 300 E HA -0.222 4.131 4.350 0.005 0.000 0.201 300 E C 1.832 178.385 176.600 -0.079 0.000 1.016 300 E CA 1.666 58.004 56.400 -0.104 0.000 0.818 300 E CB -0.394 29.264 29.700 -0.070 0.000 0.749 300 E HN 0.513 nan 8.360 nan 0.000 0.453 301 L N 0.919 122.106 121.223 -0.061 0.000 2.056 301 L HA -0.111 4.232 4.340 0.005 0.000 0.207 301 L C 2.201 179.040 176.870 -0.051 0.000 1.078 301 L CA 2.277 57.090 54.840 -0.046 0.000 0.749 301 L CB -0.677 41.360 42.059 -0.037 0.000 0.901 301 L HN 0.277 nan 8.230 nan 0.000 0.433 302 E N -0.359 119.804 120.200 -0.062 0.000 2.049 302 E HA -0.276 4.076 4.350 0.005 0.000 0.198 302 E C 2.296 178.856 176.600 -0.066 0.000 1.007 302 E CA 1.966 58.328 56.400 -0.062 0.000 0.809 302 E CB -0.355 29.302 29.700 -0.072 0.000 0.749 302 E HN 0.595 nan 8.360 nan 0.000 0.450 303 L N 0.257 121.425 121.223 -0.091 0.000 1.990 303 L HA -0.258 4.084 4.340 0.005 0.000 0.213 303 L C 2.627 179.466 176.870 -0.052 0.000 1.072 303 L CA 1.457 56.243 54.840 -0.089 0.000 0.755 303 L CB -0.506 41.469 42.059 -0.140 0.000 0.889 303 L HN 0.307 nan 8.230 nan 0.000 0.432 304 A N -0.572 122.220 122.820 -0.047 0.000 1.873 304 A HA -0.290 4.033 4.320 0.005 0.000 0.218 304 A C 2.097 179.664 177.584 -0.029 0.000 1.193 304 A CA 2.044 54.063 52.037 -0.029 0.000 0.629 304 A CB -0.674 18.311 19.000 -0.025 0.000 0.826 304 A HN 0.508 nan 8.150 nan 0.000 0.447 305 E N -0.375 119.805 120.200 -0.033 0.000 2.118 305 E HA -0.203 4.150 4.350 0.005 0.000 0.195 305 E C 1.751 178.327 176.600 -0.040 0.000 0.992 305 E CA 1.268 57.649 56.400 -0.032 0.000 0.804 305 E CB -0.207 29.475 29.700 -0.031 0.000 0.741 305 E HN 0.601 nan 8.360 nan 0.000 0.458 306 N N 0.604 119.278 118.700 -0.044 0.000 2.216 306 N HA -0.090 4.653 4.740 0.005 0.000 0.183 306 N C 1.692 177.162 175.510 -0.067 0.000 1.017 306 N CA 0.711 53.729 53.050 -0.053 0.000 0.861 306 N CB -0.258 38.210 38.487 -0.031 0.000 0.986 306 N HN 0.139 nan 8.380 nan 0.000 0.428 307 R N 0.774 121.247 120.500 -0.044 0.000 2.091 307 R HA -0.129 4.214 4.340 0.005 0.000 0.238 307 R C 1.889 178.157 176.300 -0.053 0.000 1.136 307 R CA 1.202 57.277 56.100 -0.041 0.000 0.959 307 R CB -0.154 30.135 30.300 -0.018 0.000 0.856 307 R HN 0.216 nan 8.270 nan 0.000 0.437 308 E N 0.871 121.044 120.200 -0.045 0.000 2.106 308 E HA -0.092 4.260 4.350 0.005 0.000 0.192 308 E C 1.767 178.332 176.600 -0.059 0.000 0.984 308 E CA 0.940 57.318 56.400 -0.036 0.000 0.806 308 E CB -0.041 29.647 29.700 -0.021 0.000 0.750 308 E HN 0.263 nan 8.360 nan 0.000 0.458 309 I N 0.074 120.584 120.570 -0.099 0.000 2.286 309 I HA -0.239 3.933 4.170 0.005 0.000 0.248 309 I C 1.788 177.718 176.117 -0.311 0.000 1.115 309 I CA 0.836 62.043 61.300 -0.155 0.000 1.392 309 I CB -0.106 37.788 38.000 -0.176 0.000 1.065 309 I HN 0.137 nan 8.210 nan 0.000 0.418 310 L N 0.203 121.225 121.223 -0.335 0.000 2.552 310 L HA -0.076 4.267 4.340 0.005 0.000 0.227 310 L C 2.021 178.820 176.870 -0.119 0.000 1.146 310 L CA 0.565 55.192 54.840 -0.355 0.000 0.858 310 L CB -0.458 41.467 42.059 -0.223 0.000 0.969 310 L HN 0.130 nan 8.230 nan 0.000 0.451 311 K N 0.376 120.739 120.400 -0.063 0.000 2.519 311 K HA -0.035 4.288 4.320 0.005 0.000 0.196 311 K C -0.057 176.575 176.600 0.052 0.000 1.041 311 K CA 0.750 57.038 56.287 0.002 0.000 0.954 311 K CB 0.133 32.638 32.500 0.008 0.000 0.774 311 K HN 0.411 nan 8.250 nan 0.000 0.480 312 E N -0.751 119.500 120.200 0.084 0.000 2.413 312 E HA 0.253 4.606 4.350 0.005 0.000 0.277 312 E C -2.787 173.965 176.600 0.253 0.000 0.958 312 E CA -2.327 54.167 56.400 0.156 0.000 0.779 312 E CB 2.032 31.834 29.700 0.170 0.000 1.278 312 E HN -0.201 nan 8.360 nan 0.000 0.456 313 P HA -0.012 nan 4.420 nan 0.000 0.269 313 P C -0.557 176.851 177.300 0.180 0.000 1.209 313 P CA -0.317 62.926 63.100 0.240 0.000 0.776 313 P CB 0.499 32.305 31.700 0.175 0.000 0.876 314 V N 4.348 124.266 119.914 0.007 0.000 2.788 314 V HA -0.068 4.054 4.120 0.005 0.000 0.307 314 V C 0.429 176.509 176.094 -0.024 0.000 1.069 314 V CA 0.384 62.554 62.300 -0.216 0.000 1.173 314 V CB -0.495 31.027 31.823 -0.501 0.000 0.925 314 V HN 0.501 nan 8.190 nan 0.000 0.492 315 H N 4.333 123.361 119.070 -0.071 0.000 2.745 315 H HA 0.394 4.953 4.556 0.005 0.000 0.373 315 H C 1.292 176.531 175.328 -0.148 0.000 1.226 315 H CA -0.040 55.966 56.048 -0.070 0.000 1.435 315 H CB 0.498 30.250 29.762 -0.016 0.000 1.461 315 H HN 1.129 nan 8.280 nan 0.000 0.616 316 G N 0.679 109.426 108.800 -0.088 0.000 2.246 316 G HA2 -0.245 3.718 3.960 0.005 0.000 0.273 316 G HA3 -0.245 3.718 3.960 0.005 0.000 0.273 316 G C -0.385 174.194 174.900 -0.534 0.000 1.055 316 G CA 0.261 45.189 45.100 -0.286 0.000 0.851 316 G HN 0.420 nan 8.290 nan 0.000 0.500 317 V N 0.754 120.253 119.914 -0.691 0.000 2.334 317 V HA 0.653 4.775 4.120 0.005 0.000 0.281 317 V C -0.496 175.235 176.094 -0.605 0.000 1.016 317 V CA -0.853 61.180 62.300 -0.446 0.000 0.832 317 V CB 0.787 32.510 31.823 -0.168 0.000 0.999 317 V HN 0.285 nan 8.190 nan 0.000 0.439 318 Y N 3.130 123.484 120.300 0.090 0.000 2.406 318 Y HA 0.427 4.980 4.550 0.005 0.000 0.340 318 Y C -0.215 175.761 175.900 0.127 0.000 0.975 318 Y CA -1.537 56.636 58.100 0.121 0.000 1.056 318 Y CB 1.318 39.829 38.460 0.084 0.000 1.210 318 Y HN 0.678 nan 8.280 nan 0.000 0.448 319 Y N 3.288 123.708 120.300 0.199 0.000 2.712 319 Y HA 0.116 4.668 4.550 0.004 0.000 0.333 319 Y C -0.059 175.866 175.900 0.043 0.000 1.225 319 Y CA 0.423 58.551 58.100 0.047 0.000 1.499 319 Y CB 0.515 39.034 38.460 0.098 0.000 1.288 319 Y HN 0.625 nan 8.280 nan 0.000 0.575 320 D N 7.873 127.905 120.400 -0.612 0.000 2.381 320 D HA 0.273 4.916 4.640 0.005 0.000 0.235 320 D C -2.257 173.465 176.300 -0.963 0.000 1.068 320 D CA -2.474 51.202 54.000 -0.541 0.000 0.832 320 D CB 2.172 42.801 40.800 -0.285 0.000 1.101 320 D HN 0.339 nan 8.370 nan 0.000 0.515 321 P HA -0.093 nan 4.420 nan 0.000 0.219 321 P C 1.335 178.473 177.300 -0.270 0.000 1.150 321 P CA 0.895 63.696 63.100 -0.499 0.000 0.814 321 P CB 0.252 31.874 31.700 -0.131 0.000 0.787 322 S N -2.069 113.501 115.700 -0.216 0.000 2.453 322 S HA -0.012 4.461 4.470 0.005 0.000 0.231 322 S C 0.884 175.400 174.600 -0.140 0.000 1.005 322 S CA 0.676 58.795 58.200 -0.135 0.000 0.949 322 S CB -0.610 62.529 63.200 -0.102 0.000 0.774 322 S HN 0.019 nan 8.310 nan 0.000 0.510 323 K N 1.580 121.860 120.400 -0.201 0.000 2.123 323 K HA 0.428 4.751 4.320 0.005 0.000 0.248 323 K C -0.713 175.783 176.600 -0.174 0.000 0.969 323 K CA -0.681 55.504 56.287 -0.171 0.000 0.882 323 K CB 0.613 33.011 32.500 -0.170 0.000 1.080 323 K HN 0.103 nan 8.250 nan 0.000 0.441 324 D N 1.113 121.430 120.400 -0.138 0.000 2.341 324 D HA 0.078 4.720 4.640 0.005 0.000 0.245 324 D C -0.558 175.627 176.300 -0.192 0.000 1.106 324 D CA -0.255 53.663 54.000 -0.136 0.000 0.905 324 D CB 0.859 41.589 40.800 -0.116 0.000 1.202 324 D HN 0.040 nan 8.370 nan 0.000 0.426 325 L N 3.190 124.289 121.223 -0.207 0.000 2.292 325 L HA 0.277 4.620 4.340 0.005 0.000 0.284 325 L C -0.472 176.168 176.870 -0.384 0.000 1.065 325 L CA -0.317 54.335 54.840 -0.313 0.000 0.806 325 L CB 0.749 42.625 42.059 -0.304 0.000 1.175 325 L HN 0.204 nan 8.230 nan 0.000 0.431 326 I N 4.190 124.421 120.570 -0.565 0.000 2.441 326 I HA 0.560 4.733 4.170 0.005 0.000 0.295 326 I C -0.024 175.600 176.117 -0.821 0.000 0.994 326 I CA -0.663 60.195 61.300 -0.735 0.000 1.144 326 I CB 1.479 38.850 38.000 -1.048 0.000 1.314 326 I HN 0.662 nan 8.210 nan 0.000 0.445 327 A N 5.779 128.174 122.820 -0.709 0.000 2.409 327 A HA 0.509 4.831 4.320 0.005 0.000 0.300 327 A C -0.280 177.005 177.584 -0.498 0.000 1.273 327 A CA -0.584 51.039 52.037 -0.690 0.000 0.774 327 A CB 0.823 19.119 19.000 -1.173 0.000 1.144 327 A HN 0.774 nan 8.150 nan 0.000 0.472 328 E N 2.284 122.362 120.200 -0.204 0.000 2.248 328 E HA 0.726 5.079 4.350 0.005 0.000 0.272 328 E C -1.101 175.537 176.600 0.063 0.000 1.008 328 E CA -0.461 55.927 56.400 -0.020 0.000 0.856 328 E CB 0.987 30.758 29.700 0.119 0.000 1.120 328 E HN 0.629 nan 8.360 nan 0.000 0.397 329 I N 2.364 123.005 120.570 0.118 0.000 2.686 329 I HA 0.243 4.416 4.170 0.005 0.000 0.295 329 I C -1.039 175.206 176.117 0.214 0.000 1.114 329 I CA -0.892 60.533 61.300 0.208 0.000 1.038 329 I CB 2.201 40.350 38.000 0.249 0.000 1.238 329 I HN 0.460 nan 8.210 nan 0.000 0.420 330 Q N 3.616 123.556 119.800 0.234 0.000 2.377 330 Q HA 0.442 4.785 4.340 0.005 0.000 0.271 330 Q C -0.882 175.156 176.000 0.063 0.000 1.077 330 Q CA -0.877 55.012 55.803 0.143 0.000 0.820 330 Q CB 2.550 31.350 28.738 0.103 0.000 1.347 330 Q HN 0.350 nan 8.270 nan 0.000 0.444 331 K N 1.709 122.018 120.400 -0.153 0.000 2.262 331 K HA 0.147 4.469 4.320 0.005 0.000 0.282 331 K C 0.049 176.409 176.600 -0.400 0.000 1.066 331 K CA -0.105 55.811 56.287 -0.618 0.000 0.901 331 K CB 0.673 32.791 32.500 -0.637 0.000 1.089 331 K HN 0.526 nan 8.250 nan 0.000 0.476 332 Q N 2.400 121.943 119.800 -0.428 0.000 2.339 332 Q HA 0.145 4.488 4.340 0.005 0.000 0.205 332 Q C 0.573 176.434 176.000 -0.232 0.000 0.925 332 Q CA 0.816 56.484 55.803 -0.225 0.000 0.898 332 Q CB 0.775 29.442 28.738 -0.117 0.000 1.013 332 Q HN 0.999 nan 8.270 nan 0.000 0.504 333 G N 0.830 109.423 108.800 -0.346 0.000 2.663 333 G HA2 -0.174 3.789 3.960 0.005 0.000 0.686 333 G HA3 -0.174 3.789 3.960 0.005 0.000 0.686 333 G C -0.565 174.259 174.900 -0.127 0.000 1.288 333 G CA -0.335 44.632 45.100 -0.222 0.000 0.836 333 G HN 0.065 nan 8.290 nan 0.000 0.584 334 Q N -1.688 118.078 119.800 -0.057 0.000 2.481 334 Q HA -0.214 4.129 4.340 0.005 0.000 0.272 334 Q C 1.814 177.840 176.000 0.044 0.000 1.157 334 Q CA 2.930 58.736 55.803 0.005 0.000 0.935 334 Q CB -1.819 26.914 28.738 -0.007 0.000 1.338 334 Q HN 2.983 nan 8.270 nan 0.000 0.494 335 G N -0.972 107.867 108.800 0.065 0.000 2.162 335 G HA2 -0.300 3.663 3.960 0.005 0.000 0.260 335 G HA3 -0.300 3.663 3.960 0.005 0.000 0.260 335 G C 0.018 175.081 174.900 0.272 0.000 0.976 335 G CA 0.611 45.844 45.100 0.221 0.000 0.655 335 G HN 0.281 nan 8.290 nan 0.000 0.533 336 Q N -1.054 118.767 119.800 0.035 0.000 2.235 336 Q HA 0.668 5.011 4.340 0.005 0.000 0.250 336 Q C -0.604 175.368 176.000 -0.047 0.000 0.909 336 Q CA -0.240 55.619 55.803 0.094 0.000 0.910 336 Q CB 1.085 29.833 28.738 0.017 0.000 1.223 336 Q HN 0.448 nan 8.270 nan 0.000 0.432 337 W N 0.581 121.992 121.300 0.186 0.000 2.884 337 W HA 0.315 4.978 4.660 0.004 0.000 0.336 337 W C -0.293 176.379 176.519 0.255 0.000 1.038 337 W CA -0.653 56.822 57.345 0.216 0.000 1.247 337 W CB 1.099 30.714 29.460 0.259 0.000 1.351 337 W HN 0.449 nan 8.180 nan 0.000 0.446 338 T N 0.087 114.860 114.554 0.366 0.000 2.928 338 T HA 0.823 5.176 4.350 0.005 0.000 0.284 338 T C -0.948 173.942 174.700 0.317 0.000 1.008 338 T CA -0.482 61.782 62.100 0.273 0.000 1.057 338 T CB 1.675 70.623 68.868 0.134 0.000 1.018 338 T HN 0.458 nan 8.240 nan 0.000 0.493 339 Y N -0.974 119.334 120.300 0.013 0.000 2.592 339 Y HA 0.741 5.294 4.550 0.004 0.000 0.334 339 Y C -1.564 174.269 175.900 -0.110 0.000 1.136 339 Y CA -1.429 56.648 58.100 -0.039 0.000 1.042 339 Y CB 1.285 39.749 38.460 0.006 0.000 1.325 339 Y HN 0.633 nan 8.280 nan 0.000 0.457 340 Q N 2.624 122.420 119.800 -0.006 0.000 2.389 340 Q HA 0.736 5.079 4.340 0.005 0.000 0.277 340 Q C -1.595 174.445 176.000 0.066 0.000 1.082 340 Q CA -0.661 55.118 55.803 -0.039 0.000 0.810 340 Q CB 3.396 32.093 28.738 -0.069 0.000 1.374 340 Q HN 0.764 nan 8.270 nan 0.000 0.422 341 I N 2.971 123.582 120.570 0.068 0.000 2.439 341 I HA 0.511 4.684 4.170 0.005 0.000 0.283 341 I C -1.260 174.831 176.117 -0.044 0.000 1.023 341 I CA -0.874 60.376 61.300 -0.084 0.000 1.100 341 I CB 0.594 38.587 38.000 -0.011 0.000 1.238 341 I HN 0.645 nan 8.210 nan 0.000 0.445 342 Y N 3.160 123.358 120.300 -0.170 0.000 2.677 342 Y HA 0.569 5.122 4.550 0.004 0.000 0.334 342 Y C -0.056 175.730 175.900 -0.190 0.000 1.154 342 Y CA -0.885 57.118 58.100 -0.162 0.000 1.070 342 Y CB 1.146 39.528 38.460 -0.130 0.000 1.294 342 Y HN 0.387 nan 8.280 nan 0.000 0.475 343 Q N -0.555 119.284 119.800 0.066 0.000 2.404 343 Q HA 0.265 4.608 4.340 0.005 0.000 0.262 343 Q C -0.644 175.430 176.000 0.124 0.000 0.846 343 Q CA 0.089 55.871 55.803 -0.035 0.000 0.978 343 Q CB 1.190 29.856 28.738 -0.119 0.000 1.156 343 Q HN 0.555 nan 8.270 nan 0.000 0.548 344 E N 1.144 121.440 120.200 0.159 0.000 2.256 344 E HA 0.367 4.720 4.350 0.005 0.000 0.267 344 E C -2.629 173.907 176.600 -0.106 0.000 0.892 344 E CA -2.428 53.999 56.400 0.045 0.000 0.775 344 E CB 1.613 31.306 29.700 -0.011 0.000 1.207 344 E HN -0.129 nan 8.360 nan 0.000 0.420 345 P HA 0.042 nan 4.420 nan 0.000 0.263 345 P C -0.562 176.428 177.300 -0.518 0.000 1.195 345 P CA 0.351 63.059 63.100 -0.653 0.000 0.762 345 P CB -0.124 31.289 31.700 -0.478 0.000 0.799 346 F N 1.164 120.889 119.950 -0.376 0.000 2.988 346 F HA -0.245 4.285 4.527 0.004 0.000 0.287 346 F C 0.285 175.946 175.800 -0.232 0.000 0.781 346 F CA 0.678 58.495 58.000 -0.304 0.000 1.221 346 F CB -2.025 36.754 39.000 -0.369 0.000 1.392 346 F HN 0.345 nan 8.300 nan 0.000 0.425 347 K N 0.734 121.065 120.400 -0.115 0.000 2.753 347 K HA 0.272 4.595 4.320 0.005 0.000 0.185 347 K C -0.529 176.080 176.600 0.014 0.000 1.071 347 K CA -0.608 55.648 56.287 -0.051 0.000 0.999 347 K CB 0.661 33.131 32.500 -0.051 0.000 1.244 347 K HN -0.030 nan 8.250 nan 0.000 0.594 348 N N 2.674 121.404 118.700 0.051 0.000 2.442 348 N HA 0.103 4.846 4.740 0.005 0.000 0.265 348 N C 0.919 176.505 175.510 0.126 0.000 1.138 348 N CA -0.031 53.093 53.050 0.122 0.000 0.956 348 N CB 1.196 39.771 38.487 0.147 0.000 1.067 348 N HN 0.368 nan 8.380 nan 0.000 0.474 349 L N 1.324 122.633 121.223 0.143 0.000 2.240 349 L HA 0.039 4.382 4.340 0.005 0.000 0.211 349 L C 0.898 177.934 176.870 0.276 0.000 1.106 349 L CA 0.928 55.896 54.840 0.213 0.000 0.793 349 L CB 0.006 42.167 42.059 0.170 0.000 0.927 349 L HN 0.530 nan 8.230 nan 0.000 0.446 350 K N -0.563 119.968 120.400 0.219 0.000 2.622 350 K HA 0.273 4.595 4.320 0.005 0.000 0.273 350 K C -1.237 175.391 176.600 0.047 0.000 0.957 350 K CA -0.457 55.938 56.287 0.179 0.000 0.861 350 K CB 1.606 34.269 32.500 0.272 0.000 1.405 350 K HN -0.076 nan 8.250 nan 0.000 0.406 351 T N -0.484 114.034 114.554 -0.061 0.000 2.906 351 T HA 0.926 5.278 4.350 0.005 0.000 0.295 351 T C -0.135 174.258 174.700 -0.512 0.000 1.075 351 T CA -0.413 61.513 62.100 -0.289 0.000 1.005 351 T CB 1.944 70.757 68.868 -0.092 0.000 1.136 351 T HN 0.816 nan 8.240 nan 0.000 0.498 352 G N 0.703 108.920 108.800 -0.972 0.000 2.506 352 G HA2 0.588 4.551 3.960 0.005 0.000 0.292 352 G HA3 0.588 4.551 3.960 0.005 0.000 0.292 352 G C -1.983 172.722 174.900 -0.326 0.000 1.425 352 G CA -1.065 43.601 45.100 -0.723 0.000 0.788 352 G HN 0.781 nan 8.290 nan 0.000 0.490 353 K N -0.747 119.718 120.400 0.108 0.000 2.281 353 K HA 0.605 4.927 4.320 0.005 0.000 0.242 353 K C -1.869 174.998 176.600 0.445 0.000 0.971 353 K CA -0.909 55.543 56.287 0.275 0.000 0.834 353 K CB 2.847 35.444 32.500 0.161 0.000 1.181 353 K HN 0.565 nan 8.250 nan 0.000 0.435 354 Y N -0.008 120.476 120.300 0.306 0.000 2.396 354 Y HA 0.479 5.032 4.550 0.004 0.000 0.332 354 Y C -1.825 174.220 175.900 0.241 0.000 1.034 354 Y CA -0.641 57.594 58.100 0.226 0.000 1.057 354 Y CB 1.685 40.236 38.460 0.152 0.000 1.220 354 Y HN 0.671 nan 8.280 nan 0.000 0.440 355 A N 6.884 129.435 122.820 -0.448 0.000 2.303 355 A HA 0.627 4.950 4.320 0.005 0.000 0.320 355 A C -0.576 176.675 177.584 -0.556 0.000 1.192 355 A CA -0.997 50.883 52.037 -0.261 0.000 0.821 355 A CB 0.383 19.311 19.000 -0.120 0.000 1.188 355 A HN 0.961 nan 8.150 nan 0.000 0.492 356 R N 2.474 122.878 120.500 -0.159 0.000 2.655 356 R HA 0.095 4.438 4.340 0.005 0.000 0.266 356 R C 0.005 176.242 176.300 -0.105 0.000 0.981 356 R CA 0.489 56.566 56.100 -0.038 0.000 1.098 356 R CB -0.022 30.371 30.300 0.155 0.000 0.928 356 R HN 0.626 nan 8.270 nan 0.000 0.425 357 M N 1.090 120.681 119.600 -0.015 0.000 2.114 357 M HA 0.272 4.755 4.480 0.005 0.000 0.280 357 M C 0.604 176.912 176.300 0.014 0.000 1.209 357 M CA -0.682 54.614 55.300 -0.006 0.000 1.044 357 M CB 0.604 33.228 32.600 0.040 0.000 1.404 357 M HN 0.442 nan 8.290 nan 0.000 0.499 358 R N 0.711 121.218 120.500 0.011 0.000 2.537 358 R HA 0.161 4.503 4.340 0.005 0.000 0.280 358 R C 0.551 176.867 176.300 0.028 0.000 1.058 358 R CA 0.507 56.617 56.100 0.016 0.000 1.057 358 R CB -0.566 29.739 30.300 0.009 0.000 0.973 358 R HN 1.009 nan 8.270 nan 0.000 0.438 359 G N 1.351 110.174 108.800 0.037 0.000 2.295 359 G HA2 -0.241 3.721 3.960 0.005 0.000 0.287 359 G HA3 -0.241 3.721 3.960 0.005 0.000 0.287 359 G C 0.406 175.333 174.900 0.045 0.000 1.055 359 G CA 0.416 45.544 45.100 0.046 0.000 0.922 359 G HN 0.740 nan 8.290 nan 0.000 0.503 360 A N -1.086 121.768 122.820 0.057 0.000 2.600 360 A HA 0.537 4.859 4.320 0.005 0.000 0.252 360 A C 1.262 178.872 177.584 0.044 0.000 1.200 360 A CA 1.297 53.343 52.037 0.015 0.000 0.981 360 A CB -0.054 18.950 19.000 0.006 0.000 1.207 360 A HN 1.059 nan 8.150 nan 0.000 0.577 361 H N 2.381 121.452 119.070 0.001 0.000 2.275 361 H HA -0.242 4.316 4.556 0.004 0.000 0.287 361 H C 1.900 177.232 175.328 0.008 0.000 1.097 361 H CA 3.169 59.224 56.048 0.012 0.000 1.169 361 H CB -0.553 29.212 29.762 0.005 0.000 1.349 361 H HN 0.391 nan 8.280 nan 0.000 0.501 362 T N -2.040 112.308 114.554 -0.343 0.000 3.284 362 T HA 0.013 4.366 4.350 0.005 0.000 0.252 362 T C 0.666 175.234 174.700 -0.219 0.000 1.144 362 T CA 0.318 62.189 62.100 -0.382 0.000 1.021 362 T CB -0.321 68.411 68.868 -0.227 0.000 0.984 362 T HN 0.284 nan 8.240 nan 0.000 0.545 363 N N 1.323 119.923 118.700 -0.166 0.000 2.696 363 N HA 0.197 4.940 4.740 0.005 0.000 0.246 363 N C -0.137 175.300 175.510 -0.121 0.000 1.057 363 N CA -0.295 52.641 53.050 -0.190 0.000 0.867 363 N CB 1.383 39.704 38.487 -0.278 0.000 1.141 363 N HN -0.017 nan 8.380 nan 0.000 0.517 364 D N 1.652 122.031 120.400 -0.036 0.000 2.116 364 D HA -0.141 4.502 4.640 0.005 0.000 0.193 364 D C 1.798 178.131 176.300 0.054 0.000 0.998 364 D CA 1.256 55.346 54.000 0.149 0.000 0.836 364 D CB 0.410 41.322 40.800 0.188 0.000 0.951 364 D HN 0.307 nan 8.370 nan 0.000 0.449 365 V N 0.754 120.639 119.914 -0.049 0.000 2.332 365 V HA -0.249 3.874 4.120 0.005 0.000 0.248 365 V C 2.458 178.418 176.094 -0.223 0.000 1.055 365 V CA 1.784 64.060 62.300 -0.040 0.000 1.038 365 V CB -0.479 31.324 31.823 -0.034 0.000 0.651 365 V HN 0.194 nan 8.190 nan 0.000 0.450 366 K N -0.155 119.917 120.400 -0.547 0.000 2.026 366 K HA -0.239 4.084 4.320 0.005 0.000 0.208 366 K C 2.322 178.743 176.600 -0.298 0.000 1.048 366 K CA 1.771 57.644 56.287 -0.690 0.000 0.929 366 K CB -0.146 31.891 32.500 -0.772 0.000 0.713 366 K HN 0.536 nan 8.250 nan 0.000 0.439 367 Q N 0.703 120.359 119.800 -0.239 0.000 2.030 367 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 367 Q C 2.236 177.894 176.000 -0.569 0.000 0.986 367 Q CA 1.761 57.416 55.803 -0.247 0.000 0.843 367 Q CB -0.224 28.436 28.738 -0.130 0.000 0.904 367 Q HN 0.350 nan 8.270 nan 0.000 0.420 368 L N 0.408 121.197 121.223 -0.724 0.000 1.990 368 L HA -0.261 4.082 4.340 0.005 0.000 0.213 368 L C 2.155 178.857 176.870 -0.281 0.000 1.072 368 L CA 1.748 56.144 54.840 -0.740 0.000 0.755 368 L CB -0.592 41.247 42.059 -0.366 0.000 0.889 368 L HN 0.382 nan 8.230 nan 0.000 0.432 369 T N -0.679 113.896 114.554 0.036 0.000 2.635 369 T HA -0.291 4.062 4.350 0.005 0.000 0.267 369 T C 1.628 176.327 174.700 -0.002 0.000 1.040 369 T CA 1.884 64.137 62.100 0.255 0.000 1.156 369 T CB -0.259 68.767 68.868 0.263 0.000 0.863 369 T HN 0.370 nan 8.240 nan 0.000 0.430 370 E N 0.667 120.781 120.200 -0.143 0.000 2.049 370 E HA -0.159 4.194 4.350 0.005 0.000 0.198 370 E C 2.453 178.784 176.600 -0.449 0.000 1.007 370 E CA 1.313 57.593 56.400 -0.201 0.000 0.809 370 E CB -0.334 29.325 29.700 -0.068 0.000 0.749 370 E HN 0.480 nan 8.360 nan 0.000 0.450 371 A N 0.184 122.484 122.820 -0.866 0.000 1.883 371 A HA -0.190 4.132 4.320 0.005 0.000 0.217 371 A C 2.471 179.742 177.584 -0.522 0.000 1.186 371 A CA 1.624 52.990 52.037 -1.118 0.000 0.624 371 A CB -0.833 17.429 19.000 -1.231 0.000 0.822 371 A HN 0.188 nan 8.150 nan 0.000 0.444 372 V N 0.113 119.819 119.914 -0.347 0.000 2.332 372 V HA -0.354 3.769 4.120 0.005 0.000 0.248 372 V C 2.687 178.701 176.094 -0.134 0.000 1.055 372 V CA 2.358 64.484 62.300 -0.289 0.000 1.038 372 V CB -0.950 30.610 31.823 -0.439 0.000 0.651 372 V HN 0.648 nan 8.190 nan 0.000 0.450 373 Q N -0.190 119.547 119.800 -0.104 0.000 2.050 373 Q HA -0.286 4.057 4.340 0.005 0.000 0.202 373 Q C 2.395 178.430 176.000 0.059 0.000 0.980 373 Q CA 2.032 57.831 55.803 -0.007 0.000 0.840 373 Q CB -0.299 28.261 28.738 -0.296 0.000 0.898 373 Q HN 0.623 nan 8.270 nan 0.000 0.424 374 K N 1.073 121.416 120.400 -0.095 0.000 2.032 374 K HA -0.184 4.139 4.320 0.005 0.000 0.209 374 K C 1.956 178.457 176.600 -0.165 0.000 1.048 374 K CA 1.423 57.649 56.287 -0.102 0.000 0.927 374 K CB -0.167 32.241 32.500 -0.154 0.000 0.712 374 K HN 0.139 nan 8.250 nan 0.000 0.441 375 I N 0.898 121.335 120.570 -0.223 0.000 2.361 375 I HA -0.234 3.939 4.170 0.005 0.000 0.251 375 I C 1.990 178.080 176.117 -0.045 0.000 1.133 375 I CA 1.354 62.514 61.300 -0.234 0.000 1.413 375 I CB -0.297 37.569 38.000 -0.223 0.000 1.073 375 I HN 0.269 nan 8.210 nan 0.000 0.424 376 T N -0.446 114.151 114.554 0.072 0.000 2.896 376 T HA -0.102 4.251 4.350 0.005 0.000 0.263 376 T C 1.920 176.461 174.700 -0.265 0.000 1.050 376 T CA 1.682 63.751 62.100 -0.052 0.000 1.140 376 T CB -0.282 68.492 68.868 -0.156 0.000 0.877 376 T HN 0.337 nan 8.240 nan 0.000 0.457 377 T N 1.857 116.335 114.554 -0.128 0.000 2.746 377 T HA -0.105 4.248 4.350 0.005 0.000 0.267 377 T C 1.897 176.537 174.700 -0.100 0.000 1.039 377 T CA 1.306 63.393 62.100 -0.021 0.000 1.142 377 T CB -0.213 68.783 68.868 0.214 0.000 0.866 377 T HN 0.564 nan 8.240 nan 0.000 0.444 378 E N 0.570 120.652 120.200 -0.196 0.000 2.274 378 E HA -0.091 4.261 4.350 0.005 0.000 0.194 378 E C 2.272 178.758 176.600 -0.190 0.000 0.996 378 E CA 0.928 57.092 56.400 -0.393 0.000 0.840 378 E CB -0.094 29.061 29.700 -0.909 0.000 0.772 378 E HN 0.385 nan 8.360 nan 0.000 0.491 379 S N -0.169 115.450 115.700 -0.134 0.000 2.395 379 S HA -0.023 4.450 4.470 0.005 0.000 0.225 379 S C 1.911 176.449 174.600 -0.103 0.000 1.027 379 S CA 0.533 58.751 58.200 0.029 0.000 0.965 379 S CB -0.144 63.085 63.200 0.047 0.000 0.812 379 S HN 0.338 nan 8.310 nan 0.000 0.482 380 I N 1.166 121.566 120.570 -0.282 0.000 2.142 380 I HA -0.129 4.044 4.170 0.005 0.000 0.240 380 I C 2.319 178.224 176.117 -0.352 0.000 1.078 380 I CA 1.043 62.096 61.300 -0.411 0.000 1.343 380 I CB -0.623 36.990 38.000 -0.645 0.000 1.046 380 I HN 0.164 nan 8.210 nan 0.000 0.405 381 V N 1.401 121.129 119.914 -0.311 0.000 2.317 381 V HA -0.324 3.798 4.120 0.005 0.000 0.251 381 V C 2.210 178.212 176.094 -0.152 0.000 1.065 381 V CA 2.115 64.323 62.300 -0.153 0.000 1.049 381 V CB -0.433 31.474 31.823 0.139 0.000 0.651 381 V HN 0.350 nan 8.190 nan 0.000 0.450 382 I N -2.280 118.072 120.570 -0.363 0.000 2.385 382 I HA -0.097 4.076 4.170 0.005 0.000 0.244 382 I C 1.960 177.440 176.117 -1.062 0.000 1.089 382 I CA 1.287 62.138 61.300 -0.748 0.000 1.410 382 I CB -0.194 36.987 38.000 -1.365 0.000 1.117 382 I HN 0.372 nan 8.210 nan 0.000 0.429 383 W N 0.461 121.379 121.300 -0.638 0.000 3.008 383 W HA 0.384 5.046 4.660 0.004 0.000 0.355 383 W C 1.132 177.130 176.519 -0.869 0.000 1.095 383 W CA 0.468 57.298 57.345 -0.859 0.000 1.738 383 W CB -0.059 28.862 29.460 -0.900 0.000 1.091 383 W HN 0.300 nan 8.180 nan 0.000 0.574 384 G N 2.853 111.230 108.800 -0.705 0.000 2.225 384 G HA2 -0.296 3.667 3.960 0.005 0.000 0.264 384 G HA3 -0.296 3.667 3.960 0.005 0.000 0.264 384 G C 0.016 174.943 174.900 0.046 0.000 1.060 384 G CA 0.876 45.802 45.100 -0.289 0.000 0.833 384 G HN 0.390 nan 8.290 nan 0.000 0.498 385 K N -2.208 118.139 120.400 -0.089 0.000 2.642 385 K HA 0.692 5.014 4.320 0.005 0.000 0.290 385 K C -0.311 176.183 176.600 -0.176 0.000 1.006 385 K CA -0.506 55.753 56.287 -0.047 0.000 0.869 385 K CB 0.429 33.006 32.500 0.128 0.000 1.499 385 K HN 0.580 nan 8.250 nan 0.000 0.403 386 T N -0.256 114.205 114.554 -0.155 0.000 2.882 386 T HA 0.541 4.894 4.350 0.005 0.000 0.287 386 T C -2.044 172.637 174.700 -0.031 0.000 0.992 386 T CA -1.396 60.625 62.100 -0.132 0.000 1.076 386 T CB 1.006 69.815 68.868 -0.099 0.000 0.961 386 T HN 0.500 nan 8.240 nan 0.000 0.490 387 P HA 0.356 nan 4.420 nan 0.000 0.281 387 P C -1.005 176.273 177.300 -0.037 0.000 1.281 387 P CA -0.883 62.132 63.100 -0.142 0.000 0.811 387 P CB 0.975 32.462 31.700 -0.355 0.000 1.154 388 K N 0.721 121.035 120.400 -0.143 0.000 2.240 388 K HA 0.362 4.685 4.320 0.005 0.000 0.271 388 K C -0.852 175.695 176.600 -0.087 0.000 1.018 388 K CA -0.505 55.760 56.287 -0.037 0.000 0.874 388 K CB 0.083 32.525 32.500 -0.096 0.000 1.098 388 K HN 0.178 nan 8.250 nan 0.000 0.458 389 F N 2.700 122.593 119.950 -0.095 0.000 2.375 389 F HA 0.312 4.841 4.527 0.004 0.000 0.333 389 F C 0.507 176.209 175.800 -0.163 0.000 1.104 389 F CA -0.276 57.651 58.000 -0.122 0.000 1.149 389 F CB 1.119 40.051 39.000 -0.113 0.000 1.190 389 F HN 0.255 nan 8.300 nan 0.000 0.533 390 K N 3.977 124.382 120.400 0.008 0.000 2.425 390 K HA 0.498 4.821 4.320 0.005 0.000 0.259 390 K C -1.308 175.273 176.600 -0.031 0.000 0.978 390 K CA -0.383 55.875 56.287 -0.047 0.000 0.883 390 K CB 1.255 33.741 32.500 -0.024 0.000 1.110 390 K HN 0.466 nan 8.250 nan 0.000 0.436 391 L N 4.834 125.979 121.223 -0.130 0.000 2.295 391 L HA 0.403 4.745 4.340 0.005 0.000 0.285 391 L C -1.922 174.965 176.870 0.029 0.000 1.035 391 L CA -2.070 52.700 54.840 -0.117 0.000 0.806 391 L CB 1.413 43.221 42.059 -0.419 0.000 1.214 391 L HN 0.379 nan 8.230 nan 0.000 0.426 392 P HA 0.274 nan 4.420 nan 0.000 0.219 392 P C -0.625 176.772 177.300 0.161 0.000 1.832 392 P CA 0.234 63.415 63.100 0.134 0.000 1.014 392 P CB 0.565 32.357 31.700 0.152 0.000 1.939 393 I N -0.539 120.126 120.570 0.158 0.000 2.828 393 I HA 0.206 4.379 4.170 0.005 0.000 0.295 393 I C -0.955 175.232 176.117 0.117 0.000 1.459 393 I CA -1.045 60.352 61.300 0.162 0.000 1.015 393 I CB 3.099 41.218 38.000 0.197 0.000 1.345 393 I HN -0.064 nan 8.210 nan 0.000 0.449 394 Q N 5.678 125.507 119.800 0.049 0.000 2.337 394 Q HA 0.057 4.400 4.340 0.005 0.000 0.270 394 Q C 0.841 176.638 176.000 -0.338 0.000 1.002 394 Q CA 0.198 55.954 55.803 -0.079 0.000 0.888 394 Q CB 1.360 30.087 28.738 -0.018 0.000 1.222 394 Q HN 0.667 nan 8.270 nan 0.000 0.400 395 K N 3.129 123.089 120.400 -0.733 0.000 2.044 395 K HA -0.286 4.036 4.320 0.005 0.000 0.210 395 K C 1.091 177.398 176.600 -0.489 0.000 1.049 395 K CA 2.194 57.718 56.287 -1.271 0.000 0.927 395 K CB 0.181 32.142 32.500 -0.898 0.000 0.713 395 K HN 0.635 nan 8.250 nan 0.000 0.443 396 E N 0.002 120.048 120.200 -0.257 0.000 2.031 396 E HA -0.130 4.222 4.350 0.005 0.000 0.193 396 E C 2.017 178.564 176.600 -0.088 0.000 0.994 396 E CA 2.113 58.426 56.400 -0.146 0.000 0.800 396 E CB -0.511 29.130 29.700 -0.099 0.000 0.752 396 E HN 0.365 nan 8.360 nan 0.000 0.447 397 T N 0.565 115.130 114.554 0.018 0.000 2.665 397 T HA -0.213 4.140 4.350 0.005 0.000 0.268 397 T C 1.400 176.281 174.700 0.302 0.000 1.035 397 T CA 1.374 63.610 62.100 0.228 0.000 1.151 397 T CB -0.486 68.555 68.868 0.289 0.000 0.862 397 T HN 0.398 nan 8.240 nan 0.000 0.438 398 W N 2.077 123.366 121.300 -0.019 0.000 2.354 398 W HA -0.116 4.546 4.660 0.004 0.000 0.315 398 W C 1.991 178.565 176.519 0.092 0.000 1.206 398 W CA 1.295 58.645 57.345 0.007 0.000 1.290 398 W CB -0.210 29.158 29.460 -0.153 0.000 1.152 398 W HN 0.394 nan 8.180 nan 0.000 0.489 399 E N -0.604 119.636 120.200 0.066 0.000 2.085 399 E HA -0.267 4.086 4.350 0.005 0.000 0.194 399 E C 2.084 178.551 176.600 -0.223 0.000 0.994 399 E CA 2.215 58.599 56.400 -0.026 0.000 0.801 399 E CB -0.560 29.100 29.700 -0.067 0.000 0.743 399 E HN 0.216 nan 8.360 nan 0.000 0.453 400 T N -1.938 112.431 114.554 -0.310 0.000 3.085 400 T HA -0.085 4.268 4.350 0.005 0.000 0.263 400 T C 0.936 175.257 174.700 -0.632 0.000 1.127 400 T CA 0.444 62.201 62.100 -0.571 0.000 1.103 400 T CB 0.007 68.328 68.868 -0.911 0.000 0.921 400 T HN 0.283 nan 8.240 nan 0.000 0.510 401 W N -0.244 120.926 121.300 -0.217 0.000 2.121 401 W HA 0.354 5.016 4.660 0.003 0.000 0.275 401 W C 1.626 177.973 176.519 -0.286 0.000 0.903 401 W CA -1.080 56.144 57.345 -0.202 0.000 1.253 401 W CB -0.394 29.081 29.460 0.024 0.000 1.016 401 W HN 0.389 nan 8.180 nan 0.000 0.537 402 W N 1.730 122.721 121.300 -0.515 0.000 2.363 402 W HA -0.184 4.479 4.660 0.004 0.000 0.296 402 W C 1.570 177.879 176.519 -0.351 0.000 1.212 402 W CA 2.223 59.106 57.345 -0.770 0.000 1.260 402 W CB -1.827 26.463 29.460 -1.951 0.000 1.131 402 W HN -0.173 nan 8.180 nan 0.000 0.530 403 T N -0.544 113.192 114.554 -1.364 0.000 2.849 403 T HA -0.236 4.116 4.350 0.005 0.000 0.270 403 T C 1.388 175.839 174.700 -0.415 0.000 1.066 403 T CA 1.653 63.052 62.100 -1.168 0.000 1.130 403 T CB -0.561 67.469 68.868 -1.396 0.000 0.864 403 T HN 0.060 nan 8.240 nan 0.000 0.481 404 E N 0.842 120.739 120.200 -0.504 0.000 2.409 404 E HA -0.029 4.323 4.350 0.005 0.000 0.198 404 E C 0.451 176.561 176.600 -0.816 0.000 1.024 404 E CA 0.864 56.858 56.400 -0.676 0.000 0.861 404 E CB -0.151 28.941 29.700 -1.014 0.000 0.788 404 E HN 0.884 nan 8.360 nan 0.000 0.521 405 Y N -2.717 117.639 120.300 0.094 0.000 2.672 405 Y HA 0.181 4.733 4.550 0.004 0.000 0.252 405 Y C 0.657 176.667 175.900 0.183 0.000 1.132 405 Y CA -1.011 57.155 58.100 0.110 0.000 1.228 405 Y CB -0.063 38.433 38.460 0.060 0.000 1.310 405 Y HN -0.008 nan 8.280 nan 0.000 0.549 406 W N 3.414 124.804 121.300 0.151 0.000 2.170 406 W HA 0.164 4.827 4.660 0.004 0.000 0.336 406 W C 0.139 176.739 176.519 0.135 0.000 1.283 406 W CA 0.691 58.161 57.345 0.209 0.000 1.224 406 W CB 1.125 30.780 29.460 0.324 0.000 1.132 406 W HN 0.277 nan 8.180 nan 0.000 0.571 407 Q N 2.713 122.252 119.800 -0.436 0.000 2.237 407 Q HA 0.163 4.506 4.340 0.005 0.000 0.254 407 Q C 0.424 176.183 176.000 -0.403 0.000 0.771 407 Q CA -0.193 55.450 55.803 -0.266 0.000 0.958 407 Q CB 1.014 29.628 28.738 -0.206 0.000 1.202 407 Q HN 0.418 nan 8.270 nan 0.000 0.492 408 A N 1.197 123.482 122.820 -0.892 0.000 2.425 408 A HA 0.194 4.517 4.320 0.005 0.000 0.242 408 A C 1.298 178.627 177.584 -0.424 0.000 1.077 408 A CA 0.424 51.897 52.037 -0.940 0.000 0.781 408 A CB 0.327 18.115 19.000 -2.020 0.000 1.020 408 A HN 0.323 nan 8.150 nan 0.000 0.494 409 T N -0.449 113.810 114.554 -0.492 0.000 2.904 409 T HA -0.034 4.318 4.350 0.005 0.000 0.267 409 T C 0.846 175.608 174.700 0.104 0.000 1.059 409 T CA 0.945 62.981 62.100 -0.106 0.000 1.137 409 T CB -0.427 68.428 68.868 -0.023 0.000 0.879 409 T HN 0.724 nan 8.240 nan 0.000 0.467 410 W N 0.884 122.473 121.300 0.482 0.000 2.116 410 W HA 0.719 5.382 4.660 0.004 0.000 0.374 410 W C -0.541 176.385 176.519 0.678 0.000 1.445 410 W CA -1.447 56.208 57.345 0.517 0.000 1.582 410 W CB 0.372 30.148 29.460 0.526 0.000 1.263 410 W HN -0.036 nan 8.180 nan 0.000 0.683 411 I N 2.533 123.660 120.570 0.928 0.000 2.590 411 I HA 0.104 4.277 4.170 0.005 0.000 0.283 411 I C -1.874 174.460 176.117 0.362 0.000 1.154 411 I CA -1.949 59.716 61.300 0.609 0.000 1.067 411 I CB 2.134 40.277 38.000 0.238 0.000 1.243 411 I HN 0.005 nan 8.210 nan 0.000 0.451 412 P HA 0.163 nan 4.420 nan 0.000 0.285 412 P C -0.684 176.541 177.300 -0.125 0.000 1.282 412 P CA -0.052 63.162 63.100 0.190 0.000 0.778 412 P CB 0.974 32.850 31.700 0.294 0.000 1.222 413 E N -1.433 118.720 120.200 -0.077 0.000 2.222 413 E HA 0.509 4.862 4.350 0.005 0.000 0.267 413 E C -0.667 175.863 176.600 -0.116 0.000 0.963 413 E CA -0.054 56.170 56.400 -0.292 0.000 0.837 413 E CB 1.074 30.681 29.700 -0.155 0.000 1.183 413 E HN 0.550 nan 8.360 nan 0.000 0.403 414 W N -0.073 121.101 121.300 -0.210 0.000 3.153 414 W HA 0.484 5.147 4.660 0.005 0.000 0.316 414 W C -1.264 174.916 176.519 -0.566 0.000 1.255 414 W CA -0.878 56.243 57.345 -0.374 0.000 1.192 414 W CB 0.034 29.162 29.460 -0.554 0.000 1.400 414 W HN 0.471 nan 8.180 nan 0.000 0.568 415 E N 0.780 120.765 120.200 -0.359 0.000 2.408 415 E HA 0.743 5.096 4.350 0.005 0.000 0.275 415 E C -1.784 174.332 176.600 -0.806 0.000 0.935 415 E CA -1.060 55.010 56.400 -0.550 0.000 0.775 415 E CB 2.495 32.075 29.700 -0.200 0.000 1.277 415 E HN 0.300 nan 8.360 nan 0.000 0.455 416 F N 0.742 120.693 119.950 0.002 0.000 2.450 416 F HA 0.598 5.128 4.527 0.005 0.000 0.332 416 F C 0.287 176.086 175.800 -0.001 0.000 1.093 416 F CA -0.812 57.166 58.000 -0.037 0.000 1.003 416 F CB 1.973 40.950 39.000 -0.038 0.000 1.151 416 F HN 0.474 nan 8.300 nan 0.000 0.474 417 V N -0.591 119.407 119.914 0.140 0.000 3.182 417 V HA 0.637 4.760 4.120 0.005 0.000 0.308 417 V C -1.457 174.693 176.094 0.094 0.000 1.240 417 V CA -1.094 61.265 62.300 0.098 0.000 1.063 417 V CB 2.381 34.240 31.823 0.060 0.000 1.076 417 V HN 0.685 nan 8.190 nan 0.000 0.446 418 N N 1.123 119.869 118.700 0.076 0.000 2.444 418 N HA 0.396 5.139 4.740 0.005 0.000 0.262 418 N C -0.405 175.141 175.510 0.060 0.000 0.974 418 N CA -0.304 52.785 53.050 0.065 0.000 0.933 418 N CB 1.556 40.077 38.487 0.056 0.000 1.137 418 N HN 0.867 nan 8.380 nan 0.000 0.498 419 T N 3.195 117.782 114.554 0.056 0.000 2.853 419 T HA 0.174 4.527 4.350 0.005 0.000 0.298 419 T C -2.114 172.611 174.700 0.042 0.000 0.978 419 T CA -0.467 61.665 62.100 0.054 0.000 1.152 419 T CB 0.235 69.130 68.868 0.046 0.000 0.914 419 T HN 0.208 nan 8.240 nan 0.000 0.539 420 P HA 0.229 nan 4.420 nan 0.000 0.276 420 P C -1.882 175.417 177.300 -0.003 0.000 1.243 420 P CA -1.507 61.614 63.100 0.034 0.000 0.768 420 P CB 0.570 32.308 31.700 0.063 0.000 0.856 421 P HA -0.203 nan 4.420 nan 0.000 0.218 421 P C 1.338 178.586 177.300 -0.086 0.000 1.154 421 P CA 1.316 64.393 63.100 -0.038 0.000 0.872 421 P CB -0.010 31.674 31.700 -0.026 0.000 0.790 422 L N -1.454 119.681 121.223 -0.147 0.000 2.072 422 L HA -0.116 4.227 4.340 0.005 0.000 0.205 422 L C 2.447 179.037 176.870 -0.468 0.000 1.079 422 L CA 0.988 55.642 54.840 -0.310 0.000 0.752 422 L CB -0.920 40.882 42.059 -0.429 0.000 0.906 422 L HN -0.136 nan 8.230 nan 0.000 0.436 423 V N 0.322 120.007 119.914 -0.382 0.000 2.380 423 V HA -0.348 3.775 4.120 0.005 0.000 0.251 423 V C 2.739 178.844 176.094 0.018 0.000 1.063 423 V CA 1.907 64.067 62.300 -0.234 0.000 1.055 423 V CB -0.385 31.501 31.823 0.105 0.000 0.657 423 V HN 0.431 nan 8.190 nan 0.000 0.455 424 K N -0.443 119.957 120.400 0.001 0.000 1.984 424 K HA -0.143 4.179 4.320 0.005 0.000 0.209 424 K C 2.077 178.677 176.600 0.000 0.000 1.046 424 K CA 1.795 58.106 56.287 0.041 0.000 0.934 424 K CB -0.570 31.928 32.500 -0.003 0.000 0.717 424 K HN 0.383 nan 8.250 nan 0.000 0.438 425 L N 0.864 122.050 121.223 -0.062 0.000 2.042 425 L HA -0.201 4.142 4.340 0.005 0.000 0.210 425 L C 2.389 179.209 176.870 -0.084 0.000 1.076 425 L CA 1.648 56.448 54.840 -0.066 0.000 0.749 425 L CB -1.306 40.714 42.059 -0.065 0.000 0.893 425 L HN 0.440 nan 8.230 nan 0.000 0.432 426 W N -0.289 120.807 121.300 -0.340 0.000 2.354 426 W HA -0.290 4.372 4.660 0.004 0.000 0.315 426 W C 2.285 178.619 176.519 -0.307 0.000 1.206 426 W CA 1.516 58.614 57.345 -0.412 0.000 1.290 426 W CB -0.489 28.465 29.460 -0.844 0.000 1.152 426 W HN 0.176 nan 8.180 nan 0.000 0.489 427 Y N 1.048 121.325 120.300 -0.039 0.000 2.571 427 Y HA -0.131 4.421 4.550 0.004 0.000 0.294 427 Y C 2.656 178.486 175.900 -0.117 0.000 1.141 427 Y CA 1.623 59.681 58.100 -0.070 0.000 1.308 427 Y CB -1.081 37.431 38.460 0.086 0.000 1.002 427 Y HN 0.192 nan 8.280 nan 0.000 0.551 428 Q N 0.263 120.053 119.800 -0.017 0.000 2.369 428 Q HA -0.099 4.244 4.340 0.005 0.000 0.206 428 Q C 1.338 177.277 176.000 -0.103 0.000 0.963 428 Q CA 0.760 56.540 55.803 -0.039 0.000 0.894 428 Q CB -0.099 28.609 28.738 -0.051 0.000 0.965 428 Q HN 0.536 nan 8.270 nan 0.000 0.475 429 L N 0.999 122.091 121.223 -0.219 0.000 2.599 429 L HA 0.107 4.450 4.340 0.005 0.000 0.230 429 L C 0.381 177.118 176.870 -0.221 0.000 1.141 429 L CA -0.040 54.639 54.840 -0.269 0.000 0.877 429 L CB -0.054 41.728 42.059 -0.463 0.000 1.009 429 L HN 0.139 nan 8.230 nan 0.000 0.447 430 E N 1.414 121.529 120.200 -0.141 0.000 2.415 430 E HA 0.023 4.376 4.350 0.005 0.000 0.262 430 E C 0.114 176.687 176.600 -0.045 0.000 1.038 430 E CA 0.262 56.620 56.400 -0.070 0.000 0.921 430 E CB 1.151 30.855 29.700 0.006 0.000 0.950 430 E HN 0.100 nan 8.360 nan 0.000 0.438 431 K N 0.000 120.384 120.400 -0.027 0.000 2.780 431 K HA 0.000 4.323 4.320 0.005 0.000 0.191 431 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 431 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 431 K HN 0.000 nan 8.250 nan 0.000 0.543