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 1vrt_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWXXXLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXXXGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.144 176.117 0.045 0.000 1.063 5 I CA 0.000 61.329 61.300 0.048 0.000 1.566 5 I CB 0.000 38.034 38.000 0.057 0.000 1.214 6 E N 2.734 122.957 120.200 0.038 0.000 2.167 6 E HA 0.268 4.621 4.350 0.004 0.000 0.284 6 E C -0.858 175.767 176.600 0.042 0.000 1.016 6 E CA -0.160 56.263 56.400 0.037 0.000 0.817 6 E CB 1.442 31.159 29.700 0.028 0.000 1.080 6 E HN 0.584 nan 8.360 nan 0.000 0.397 7 T N 1.216 115.800 114.554 0.051 0.000 2.780 7 T HA 0.264 4.617 4.350 0.004 0.000 0.294 7 T C 0.346 175.080 174.700 0.056 0.000 0.949 7 T CA -0.837 61.300 62.100 0.061 0.000 1.074 7 T CB 1.108 70.020 68.868 0.073 0.000 0.910 7 T HN 0.251 nan 8.240 nan 0.000 0.501 8 V N 4.555 124.498 119.914 0.049 0.000 2.530 8 V HA 0.551 4.673 4.120 0.004 0.000 0.282 8 V C -2.337 173.804 176.094 0.078 0.000 1.048 8 V CA -2.146 60.179 62.300 0.042 0.000 0.997 8 V CB 0.478 32.295 31.823 -0.011 0.000 0.987 8 V HN 0.893 nan 8.190 nan 0.000 0.477 9 P HA 0.319 nan 4.420 nan 0.000 0.275 9 P C -0.892 176.482 177.300 0.122 0.000 1.227 9 P CA -0.021 63.148 63.100 0.114 0.000 0.781 9 P CB 1.390 33.157 31.700 0.113 0.000 0.906 10 V N 2.721 122.704 119.914 0.115 0.000 2.823 10 V HA 0.609 4.731 4.120 0.004 0.000 0.312 10 V C 0.086 176.243 176.094 0.105 0.000 1.072 10 V CA -0.720 61.606 62.300 0.044 0.000 0.937 10 V CB 2.281 33.989 31.823 -0.192 0.000 1.013 10 V HN 0.499 nan 8.190 nan 0.000 0.430 11 K N 1.961 122.401 120.400 0.067 0.000 2.536 11 K HA 0.673 4.995 4.320 0.004 0.000 0.269 11 K C -1.339 175.368 176.600 0.180 0.000 0.965 11 K CA -0.895 55.521 56.287 0.214 0.000 0.860 11 K CB 2.788 35.371 32.500 0.139 0.000 1.423 11 K HN 0.466 nan 8.250 nan 0.000 0.438 12 L N 1.571 122.924 121.223 0.216 0.000 2.476 12 L HA 0.252 4.595 4.340 0.004 0.000 0.255 12 L C 0.472 177.350 176.870 0.014 0.000 1.218 12 L CA -0.273 54.616 54.840 0.081 0.000 0.819 12 L CB 0.211 42.219 42.059 -0.084 0.000 1.119 12 L HN 0.379 nan 8.230 nan 0.000 0.485 13 K N 0.897 121.288 120.400 -0.016 0.000 2.319 13 K HA 0.167 4.489 4.320 0.004 0.000 0.265 13 K C -2.253 174.338 176.600 -0.015 0.000 1.000 13 K CA -1.464 54.806 56.287 -0.028 0.000 0.943 13 K CB 0.006 32.488 32.500 -0.031 0.000 0.950 13 K HN 0.253 nan 8.250 nan 0.000 0.485 14 P HA -0.138 nan 4.420 nan 0.000 0.257 14 P C 0.500 177.801 177.300 0.001 0.000 1.162 14 P CA 1.276 64.376 63.100 -0.001 0.000 0.762 14 P CB 0.230 31.927 31.700 -0.005 0.000 0.753 15 G N 2.372 111.178 108.800 0.010 0.000 2.205 15 G HA2 -0.297 3.666 3.960 0.004 0.000 0.261 15 G HA3 -0.297 3.666 3.960 0.004 0.000 0.261 15 G C 0.276 175.180 174.900 0.007 0.000 0.980 15 G CA -0.061 45.047 45.100 0.012 0.000 0.632 15 G HN 0.454 nan 8.290 nan 0.000 0.533 16 M N 0.403 119.997 119.600 -0.010 0.000 2.247 16 M HA 0.528 5.010 4.480 0.004 0.000 0.326 16 M C 0.245 176.514 176.300 -0.051 0.000 1.134 16 M CA -0.272 55.011 55.300 -0.028 0.000 1.136 16 M CB 0.829 33.401 32.600 -0.048 0.000 1.454 16 M HN 0.195 nan 8.290 nan 0.000 0.467 17 D N -0.002 120.368 120.400 -0.049 0.000 2.467 17 D HA 0.556 5.199 4.640 0.004 0.000 0.245 17 D C -0.308 175.865 176.300 -0.212 0.000 1.038 17 D CA -0.231 53.742 54.000 -0.045 0.000 1.038 17 D CB 1.438 42.299 40.800 0.101 0.000 1.278 17 D HN 0.642 nan 8.370 nan 0.000 0.564 18 G N -0.005 108.576 108.800 -0.366 0.000 2.634 18 G HA2 0.399 4.361 3.960 0.004 0.000 0.255 18 G HA3 0.399 4.361 3.960 0.004 0.000 0.255 18 G C -2.242 172.557 174.900 -0.168 0.000 1.205 18 G CA -0.806 43.866 45.100 -0.713 0.000 0.884 18 G HN 0.436 nan 8.290 nan 0.000 0.549 19 P HA 0.333 nan 4.420 nan 0.000 0.278 19 P C -1.102 176.346 177.300 0.246 0.000 1.238 19 P CA -0.414 62.743 63.100 0.096 0.000 0.794 19 P CB 1.487 33.236 31.700 0.082 0.000 0.955 20 K N 1.521 122.035 120.400 0.191 0.000 2.842 20 K HA 0.350 4.672 4.320 0.004 0.000 0.176 20 K C -0.855 175.814 176.600 0.115 0.000 1.080 20 K CA -0.397 55.990 56.287 0.165 0.000 0.954 20 K CB 0.918 33.502 32.500 0.140 0.000 1.203 20 K HN 0.172 nan 8.250 nan 0.000 0.611 21 V N 1.380 121.363 119.914 0.114 0.000 2.472 21 V HA 0.299 4.422 4.120 0.004 0.000 0.290 21 V C 0.288 176.438 176.094 0.094 0.000 1.037 21 V CA -0.991 61.372 62.300 0.105 0.000 0.908 21 V CB 1.516 33.405 31.823 0.109 0.000 0.985 21 V HN 0.380 nan 8.190 nan 0.000 0.454 22 K N 2.251 122.711 120.400 0.100 0.000 2.326 22 K HA 0.205 4.528 4.320 0.004 0.000 0.275 22 K C 0.059 176.721 176.600 0.104 0.000 1.018 22 K CA -0.178 56.160 56.287 0.084 0.000 0.962 22 K CB 0.483 33.033 32.500 0.084 0.000 0.953 22 K HN 0.689 nan 8.250 nan 0.000 0.475 23 Q N 3.945 123.777 119.800 0.054 0.000 2.307 23 Q HA 0.015 4.358 4.340 0.004 0.000 0.259 23 Q C -1.291 174.769 176.000 0.100 0.000 0.998 23 Q CA -0.218 55.605 55.803 0.034 0.000 0.923 23 Q CB 0.449 29.169 28.738 -0.030 0.000 1.196 23 Q HN 0.511 nan 8.270 nan 0.000 0.416 24 W N 6.992 128.330 121.300 0.065 0.000 2.181 24 W HA 0.251 4.913 4.660 0.003 0.000 0.335 24 W C -2.334 174.220 176.519 0.059 0.000 1.310 24 W CA -1.982 55.436 57.345 0.121 0.000 1.226 24 W CB 0.531 30.152 29.460 0.269 0.000 1.155 24 W HN 0.583 nan 8.180 nan 0.000 0.565 25 P HA 0.009 nan 4.420 nan 0.000 0.265 25 P C -0.732 176.595 177.300 0.045 0.000 1.187 25 P CA 0.677 63.682 63.100 -0.158 0.000 0.766 25 P CB 0.472 31.977 31.700 -0.325 0.000 0.820 26 L N 1.385 122.604 121.223 -0.006 0.000 2.333 26 L HA 0.513 4.855 4.340 0.004 0.000 0.269 26 L C 0.847 177.684 176.870 -0.054 0.000 1.010 26 L CA -0.877 53.961 54.840 -0.004 0.000 0.818 26 L CB 1.844 43.888 42.059 -0.026 0.000 1.306 26 L HN 0.325 nan 8.230 nan 0.000 0.430 27 T N -3.300 111.210 114.554 -0.074 0.000 2.868 27 T HA 0.074 4.426 4.350 0.004 0.000 0.292 27 T C 0.892 175.543 174.700 -0.081 0.000 1.028 27 T CA -0.502 61.551 62.100 -0.079 0.000 1.059 27 T CB 1.422 70.240 68.868 -0.084 0.000 0.991 27 T HN 0.789 nan 8.240 nan 0.000 0.531 28 E N 0.415 120.578 120.200 -0.062 0.000 2.130 28 E HA -0.280 4.073 4.350 0.004 0.000 0.196 28 E C 1.939 178.491 176.600 -0.079 0.000 0.998 28 E CA 1.700 58.063 56.400 -0.060 0.000 0.806 28 E CB -0.062 29.616 29.700 -0.036 0.000 0.738 28 E HN 0.880 nan 8.360 nan 0.000 0.459 29 E N -0.029 120.128 120.200 -0.073 0.000 2.038 29 E HA -0.227 4.125 4.350 0.004 0.000 0.195 29 E C 1.912 178.348 176.600 -0.273 0.000 1.000 29 E CA 1.298 57.645 56.400 -0.089 0.000 0.803 29 E CB 0.138 29.838 29.700 0.000 0.000 0.750 29 E HN 0.107 nan 8.360 nan 0.000 0.448 30 K N 0.295 120.510 120.400 -0.308 0.000 2.097 30 K HA -0.094 4.229 4.320 0.004 0.000 0.205 30 K C 2.230 178.630 176.600 -0.334 0.000 1.050 30 K CA 0.748 56.764 56.287 -0.452 0.000 0.938 30 K CB -0.279 32.046 32.500 -0.292 0.000 0.718 30 K HN 0.325 nan 8.250 nan 0.000 0.442 31 I N 1.361 121.808 120.570 -0.204 0.000 2.179 31 I HA -0.282 3.891 4.170 0.004 0.000 0.242 31 I C 2.318 178.348 176.117 -0.145 0.000 1.088 31 I CA 1.362 62.576 61.300 -0.143 0.000 1.357 31 I CB -0.199 37.745 38.000 -0.094 0.000 1.051 31 I HN 0.156 nan 8.210 nan 0.000 0.409 32 K N 0.864 121.176 120.400 -0.147 0.000 2.063 32 K HA -0.178 4.145 4.320 0.004 0.000 0.208 32 K C 2.275 178.780 176.600 -0.159 0.000 1.048 32 K CA 1.538 57.757 56.287 -0.114 0.000 0.928 32 K CB -0.316 32.138 32.500 -0.077 0.000 0.713 32 K HN 0.313 nan 8.250 nan 0.000 0.442 33 A N 1.632 124.262 122.820 -0.316 0.000 1.873 33 A HA -0.199 4.123 4.320 0.004 0.000 0.218 33 A C 2.161 179.583 177.584 -0.270 0.000 1.193 33 A CA 1.546 53.304 52.037 -0.465 0.000 0.629 33 A CB -0.833 17.410 19.000 -1.261 0.000 0.826 33 A HN 0.191 nan 8.150 nan 0.000 0.447 34 L N -0.694 120.382 121.223 -0.246 0.000 2.083 34 L HA -0.146 4.196 4.340 0.004 0.000 0.209 34 L C 2.496 179.331 176.870 -0.058 0.000 1.083 34 L CA 0.896 55.660 54.840 -0.127 0.000 0.752 34 L CB -0.446 41.553 42.059 -0.099 0.000 0.899 34 L HN 0.259 nan 8.230 nan 0.000 0.433 35 V N -0.074 119.809 119.914 -0.051 0.000 2.490 35 V HA -0.287 3.835 4.120 0.004 0.000 0.250 35 V C 2.453 178.539 176.094 -0.013 0.000 1.061 35 V CA 1.933 64.229 62.300 -0.007 0.000 1.064 35 V CB -0.291 31.527 31.823 -0.009 0.000 0.670 35 V HN 0.505 nan 8.190 nan 0.000 0.461 36 E N 0.167 120.349 120.200 -0.029 0.000 2.047 36 E HA -0.193 4.159 4.350 0.004 0.000 0.191 36 E C 2.194 178.789 176.600 -0.008 0.000 0.987 36 E CA 1.543 57.938 56.400 -0.008 0.000 0.799 36 E CB -0.171 29.533 29.700 0.008 0.000 0.752 36 E HN 0.582 nan 8.360 nan 0.000 0.449 37 I N 0.507 121.067 120.570 -0.016 0.000 2.179 37 I HA -0.344 3.828 4.170 0.004 0.000 0.242 37 I C 2.423 178.504 176.117 -0.060 0.000 1.088 37 I CA 0.883 62.176 61.300 -0.012 0.000 1.357 37 I CB -0.202 37.796 38.000 -0.003 0.000 1.051 37 I HN 0.365 nan 8.210 nan 0.000 0.409 38 C N -0.039 119.204 119.300 -0.094 0.000 2.446 38 C HA -0.098 4.364 4.460 0.004 0.000 0.279 38 C C 2.943 177.821 174.990 -0.187 0.000 1.366 38 C CA 1.075 59.964 59.018 -0.214 0.000 1.763 38 C CB -1.111 26.461 27.740 -0.280 0.000 1.929 38 C HN 0.506 nan 8.230 nan 0.000 0.509 39 T N 1.419 115.932 114.554 -0.068 0.000 2.777 39 T HA -0.164 4.189 4.350 0.004 0.000 0.266 39 T C 1.767 176.442 174.700 -0.042 0.000 1.040 39 T CA 1.808 63.892 62.100 -0.025 0.000 1.141 39 T CB -0.306 68.565 68.868 0.005 0.000 0.868 39 T HN 0.829 nan 8.240 nan 0.000 0.444 40 E N 0.852 121.026 120.200 -0.044 0.000 2.216 40 E HA 0.002 4.354 4.350 0.004 0.000 0.192 40 E C 2.050 178.609 176.600 -0.068 0.000 0.988 40 E CA 0.597 56.975 56.400 -0.037 0.000 0.834 40 E CB -0.360 29.334 29.700 -0.011 0.000 0.772 40 E HN 0.441 nan 8.360 nan 0.000 0.479 41 M N 0.977 120.505 119.600 -0.120 0.000 2.229 41 M HA -0.099 4.384 4.480 0.004 0.000 0.264 41 M C 2.366 178.557 176.300 -0.181 0.000 1.063 41 M CA 1.475 56.665 55.300 -0.183 0.000 1.114 41 M CB -0.138 32.295 32.600 -0.280 0.000 1.387 41 M HN 0.200 nan 8.290 nan 0.000 0.420 42 E N 1.008 121.111 120.200 -0.161 0.000 2.072 42 E HA -0.173 4.180 4.350 0.004 0.000 0.190 42 E C 1.794 178.363 176.600 -0.052 0.000 0.982 42 E CA 1.063 57.403 56.400 -0.100 0.000 0.803 42 E CB 0.181 29.863 29.700 -0.029 0.000 0.755 42 E HN 0.406 nan 8.360 nan 0.000 0.453 43 K N 0.343 120.719 120.400 -0.040 0.000 2.152 43 K HA -0.160 4.163 4.320 0.004 0.000 0.206 43 K C 1.832 178.419 176.600 -0.023 0.000 1.048 43 K CA 1.569 57.842 56.287 -0.022 0.000 0.933 43 K CB 0.009 32.500 32.500 -0.014 0.000 0.721 43 K HN 0.187 nan 8.250 nan 0.000 0.447 44 E N -0.791 119.387 120.200 -0.036 0.000 2.481 44 E HA 0.009 4.361 4.350 0.004 0.000 0.195 44 E C 0.756 177.335 176.600 -0.035 0.000 1.047 44 E CA 0.328 56.711 56.400 -0.029 0.000 0.867 44 E CB 0.405 30.086 29.700 -0.032 0.000 0.858 44 E HN 0.466 nan 8.360 nan 0.000 0.513 45 G N 1.810 110.579 108.800 -0.050 0.000 2.143 45 G HA2 -0.306 3.656 3.960 0.004 0.000 0.248 45 G HA3 -0.306 3.656 3.960 0.004 0.000 0.248 45 G C 0.951 175.810 174.900 -0.070 0.000 0.991 45 G CA 0.604 45.677 45.100 -0.045 0.000 0.689 45 G HN 0.111 nan 8.290 nan 0.000 0.522 46 K N -0.250 120.068 120.400 -0.137 0.000 2.167 46 K HA 0.218 4.540 4.320 0.004 0.000 0.203 46 K C 1.605 178.063 176.600 -0.237 0.000 1.052 46 K CA 1.459 57.627 56.287 -0.200 0.000 0.956 46 K CB 0.123 32.382 32.500 -0.402 0.000 0.735 46 K HN 0.907 nan 8.250 nan 0.000 0.451 47 I N -2.852 117.556 120.570 -0.270 0.000 2.934 47 I HA 0.460 4.633 4.170 0.004 0.000 0.306 47 I C -0.881 175.174 176.117 -0.103 0.000 1.110 47 I CA -0.861 60.268 61.300 -0.285 0.000 1.019 47 I CB 2.550 40.242 38.000 -0.512 0.000 1.227 47 I HN -0.315 nan 8.210 nan 0.000 0.434 48 S N 2.143 117.844 115.700 0.001 0.000 2.549 48 S HA 0.459 4.931 4.470 0.004 0.000 0.280 48 S C -0.806 173.841 174.600 0.079 0.000 1.109 48 S CA -0.909 57.327 58.200 0.060 0.000 0.905 48 S CB 2.082 65.281 63.200 -0.002 0.000 1.081 48 S HN 0.520 nan 8.310 nan 0.000 0.477 49 K N 2.199 122.585 120.400 -0.023 0.000 2.350 49 K HA 0.368 4.691 4.320 0.004 0.000 0.279 49 K C 0.040 176.523 176.600 -0.195 0.000 1.027 49 K CA 0.011 56.141 56.287 -0.262 0.000 0.969 49 K CB 0.256 32.584 32.500 -0.287 0.000 0.954 49 K HN 0.570 nan 8.250 nan 0.000 0.474 50 I N -1.846 118.579 120.570 -0.242 0.000 3.100 50 I HA 0.647 4.819 4.170 0.004 0.000 0.312 50 I C 0.331 176.349 176.117 -0.165 0.000 1.063 50 I CA -1.068 60.132 61.300 -0.167 0.000 1.031 50 I CB 1.746 39.659 38.000 -0.144 0.000 1.243 50 I HN 0.521 nan 8.210 nan 0.000 0.483 51 G N 0.425 109.149 108.800 -0.127 0.000 2.705 51 G HA2 0.548 4.510 3.960 0.004 0.000 0.299 51 G HA3 0.548 4.510 3.960 0.004 0.000 0.299 51 G C -1.892 172.941 174.900 -0.112 0.000 1.315 51 G CA -1.280 43.750 45.100 -0.115 0.000 1.045 51 G HN 0.580 nan 8.290 nan 0.000 0.517 52 P HA -0.098 nan 4.420 nan 0.000 0.225 52 P C 1.239 178.478 177.300 -0.101 0.000 1.148 52 P CA 0.994 64.035 63.100 -0.097 0.000 0.779 52 P CB 0.230 31.880 31.700 -0.084 0.000 0.780 53 E N 0.002 120.145 120.200 -0.095 0.000 2.472 53 E HA -0.119 4.234 4.350 0.004 0.000 0.200 53 E C 0.376 176.900 176.600 -0.126 0.000 1.046 53 E CA 0.434 56.776 56.400 -0.098 0.000 0.871 53 E CB -0.816 28.837 29.700 -0.078 0.000 0.806 53 E HN 0.175 nan 8.360 nan 0.000 0.533 54 N N 2.017 120.638 118.700 -0.133 0.000 2.457 54 N HA 0.114 4.857 4.740 0.004 0.000 0.250 54 N C -1.875 173.500 175.510 -0.224 0.000 0.982 54 N CA -1.917 51.035 53.050 -0.163 0.000 0.941 54 N CB 1.707 40.142 38.487 -0.086 0.000 1.120 54 N HN -0.109 nan 8.380 nan 0.000 0.505 55 P HA 0.088 nan 4.420 nan 0.000 0.255 55 P C -0.450 176.642 177.300 -0.346 0.000 1.248 55 P CA 0.109 62.984 63.100 -0.375 0.000 0.807 55 P CB 0.112 31.558 31.700 -0.422 0.000 1.150 56 Y N 0.875 121.186 120.300 0.018 0.000 2.300 56 Y HA 0.429 4.982 4.550 0.004 0.000 0.328 56 Y C 1.169 177.097 175.900 0.047 0.000 1.270 56 Y CA -0.494 57.637 58.100 0.051 0.000 1.352 56 Y CB 0.418 38.934 38.460 0.094 0.000 1.286 56 Y HN -0.082 nan 8.280 nan 0.000 0.536 57 N N -0.479 118.379 118.700 0.264 0.000 2.516 57 N HA 0.282 5.025 4.740 0.004 0.000 0.268 57 N C -1.974 173.628 175.510 0.153 0.000 1.096 57 N CA -0.299 52.854 53.050 0.173 0.000 0.954 57 N CB 1.753 40.303 38.487 0.105 0.000 1.676 57 N HN 0.621 nan 8.380 nan 0.000 0.490 58 T N 2.729 117.364 114.554 0.134 0.000 2.861 58 T HA 0.494 4.847 4.350 0.004 0.000 0.287 58 T C -2.759 171.925 174.700 -0.026 0.000 1.003 58 T CA -0.988 61.140 62.100 0.046 0.000 0.977 58 T CB 2.165 71.014 68.868 -0.030 0.000 0.996 58 T HN 0.309 nan 8.240 nan 0.000 0.448 59 P HA 0.341 nan 4.420 nan 0.000 0.271 59 P C -0.894 176.139 177.300 -0.445 0.000 1.218 59 P CA -0.484 62.475 63.100 -0.234 0.000 0.780 59 P CB 0.550 32.164 31.700 -0.143 0.000 0.901 60 V N -0.329 119.207 119.914 -0.631 0.000 2.914 60 V HA 0.768 4.890 4.120 0.004 0.000 0.314 60 V C -0.938 174.679 176.094 -0.795 0.000 1.084 60 V CA -0.786 61.172 62.300 -0.571 0.000 0.963 60 V CB 1.736 33.332 31.823 -0.378 0.000 1.025 60 V HN 0.298 nan 8.190 nan 0.000 0.432 61 F N 0.248 120.148 119.950 -0.084 0.000 2.685 61 F HA 0.925 5.454 4.527 0.004 0.000 0.315 61 F C 0.162 175.887 175.800 -0.125 0.000 1.126 61 F CA -0.494 57.439 58.000 -0.112 0.000 0.950 61 F CB 2.078 40.992 39.000 -0.143 0.000 1.360 61 F HN 0.876 nan 8.300 nan 0.000 0.469 62 A N 1.911 124.761 122.820 0.050 0.000 2.335 62 A HA 0.857 5.180 4.320 0.004 0.000 0.304 62 A C -0.904 176.752 177.584 0.120 0.000 1.118 62 A CA -0.558 51.473 52.037 -0.010 0.000 0.757 62 A CB 0.566 19.362 19.000 -0.340 0.000 1.188 62 A HN 0.743 nan 8.150 nan 0.000 0.460 63 I N -1.260 119.454 120.570 0.241 0.000 2.910 63 I HA 0.826 4.998 4.170 0.004 0.000 0.310 63 I C -0.382 175.934 176.117 0.332 0.000 1.043 63 I CA -1.233 60.208 61.300 0.236 0.000 1.053 63 I CB 1.836 39.913 38.000 0.128 0.000 1.242 63 I HN 0.389 nan 8.210 nan 0.000 0.452 64 K N 2.699 123.168 120.400 0.115 0.000 2.143 64 K HA 0.406 4.729 4.320 0.004 0.000 0.272 64 K C -0.673 175.869 176.600 -0.097 0.000 1.001 64 K CA -0.378 55.834 56.287 -0.125 0.000 0.915 64 K CB 1.113 33.435 32.500 -0.298 0.000 1.047 64 K HN 0.568 nan 8.250 nan 0.000 0.458 65 K N 2.052 122.378 120.400 -0.123 0.000 2.168 65 K HA 0.079 4.402 4.320 0.004 0.000 0.258 65 K C -0.333 176.186 176.600 -0.134 0.000 1.010 65 K CA -0.515 55.710 56.287 -0.104 0.000 0.929 65 K CB 0.567 33.016 32.500 -0.085 0.000 0.998 65 K HN 0.402 nan 8.250 nan 0.000 0.479 66 K N 1.357 121.677 120.400 -0.133 0.000 2.322 66 K HA -0.046 4.276 4.320 0.004 0.000 0.283 66 K C -0.631 175.904 176.600 -0.109 0.000 1.042 66 K CA 0.249 56.455 56.287 -0.136 0.000 0.958 66 K CB 0.458 32.856 32.500 -0.170 0.000 0.984 66 K HN 0.603 nan 8.250 nan 0.000 0.473 67 D N 1.485 121.825 120.400 -0.099 0.000 2.706 67 D HA -0.227 4.416 4.640 0.004 0.000 0.230 67 D C -1.514 174.738 176.300 -0.080 0.000 1.184 67 D CA 1.562 55.514 54.000 -0.080 0.000 0.628 67 D CB -0.637 40.128 40.800 -0.058 0.000 1.019 67 D HN 0.473 nan 8.370 nan 0.000 0.415 68 S N -1.310 114.328 115.700 -0.104 0.000 2.536 68 S HA 0.514 4.987 4.470 0.004 0.000 0.271 68 S C 0.361 174.871 174.600 -0.151 0.000 1.134 68 S CA -0.182 57.955 58.200 -0.104 0.000 0.897 68 S CB 2.129 65.274 63.200 -0.093 0.000 1.094 68 S HN 0.039 nan 8.310 nan 0.000 0.473 69 T N 2.712 117.179 114.554 -0.146 0.000 3.188 69 T HA 0.277 4.630 4.350 0.004 0.000 0.250 69 T C -0.024 174.512 174.700 -0.272 0.000 1.077 69 T CA 0.234 62.213 62.100 -0.201 0.000 0.967 69 T CB -0.395 68.392 68.868 -0.135 0.000 1.006 69 T HN 0.321 nan 8.240 nan 0.000 0.552 70 K N 0.586 120.853 120.400 -0.222 0.000 2.123 70 K HA 0.370 4.692 4.320 0.004 0.000 0.248 70 K C -0.751 175.719 176.600 -0.216 0.000 0.969 70 K CA -0.575 55.606 56.287 -0.177 0.000 0.882 70 K CB 1.019 33.498 32.500 -0.036 0.000 1.080 70 K HN 0.254 nan 8.250 nan 0.000 0.441 71 W N 0.854 122.149 121.300 -0.009 0.000 2.359 71 W HA 0.429 5.091 4.660 0.004 0.000 0.344 71 W C 0.717 177.237 176.519 0.002 0.000 1.170 71 W CA -0.590 56.749 57.345 -0.009 0.000 1.296 71 W CB 0.846 30.302 29.460 -0.007 0.000 1.197 71 W HN 0.147 nan 8.180 nan 0.000 0.618 72 R N 2.166 122.850 120.500 0.307 0.000 2.534 72 R HA 0.253 4.595 4.340 0.004 0.000 0.301 72 R C -0.613 175.791 176.300 0.172 0.000 0.961 72 R CA -1.070 55.142 56.100 0.186 0.000 0.871 72 R CB 1.561 31.933 30.300 0.119 0.000 1.170 72 R HN 0.477 nan 8.270 nan 0.000 0.446 73 K N 3.910 124.392 120.400 0.135 0.000 2.339 73 K HA 0.148 4.471 4.320 0.004 0.000 0.286 73 K C -1.067 175.597 176.600 0.107 0.000 1.050 73 K CA -0.363 55.974 56.287 0.084 0.000 0.956 73 K CB 0.627 33.153 32.500 0.043 0.000 0.990 73 K HN 0.268 nan 8.250 nan 0.000 0.475 74 L N 5.538 126.826 121.223 0.108 0.000 2.333 74 L HA 0.396 4.738 4.340 0.004 0.000 0.280 74 L C -1.509 175.427 176.870 0.110 0.000 1.004 74 L CA -0.572 54.366 54.840 0.162 0.000 0.820 74 L CB 1.927 44.123 42.059 0.229 0.000 1.247 74 L HN 0.409 nan 8.230 nan 0.000 0.416 75 V N 3.837 123.772 119.914 0.035 0.000 2.384 75 V HA 0.301 4.423 4.120 0.004 0.000 0.287 75 V C -0.433 175.579 176.094 -0.137 0.000 1.020 75 V CA -0.697 61.462 62.300 -0.234 0.000 0.850 75 V CB 1.439 32.884 31.823 -0.630 0.000 0.987 75 V HN 0.700 nan 8.190 nan 0.000 0.436 76 D N 3.900 124.268 120.400 -0.055 0.000 2.545 76 D HA 0.141 4.784 4.640 0.004 0.000 0.227 76 D C 0.412 176.711 176.300 -0.001 0.000 1.150 76 D CA -0.164 53.892 54.000 0.093 0.000 1.046 76 D CB -0.027 40.933 40.800 0.266 0.000 1.098 76 D HN 0.399 nan 8.370 nan 0.000 0.502 77 F N 1.478 121.513 119.950 0.142 0.000 2.725 77 F HA 0.203 4.733 4.527 0.005 0.000 0.303 77 F C 2.080 177.959 175.800 0.131 0.000 1.167 77 F CA -0.112 57.974 58.000 0.145 0.000 1.403 77 F CB -0.028 39.091 39.000 0.198 0.000 1.077 77 F HN 0.204 nan 8.300 nan 0.000 0.537 78 R N 0.042 120.677 120.500 0.225 0.000 2.103 78 R HA -0.232 4.110 4.340 0.004 0.000 0.242 78 R C 2.057 178.429 176.300 0.119 0.000 1.142 78 R CA 1.772 57.947 56.100 0.125 0.000 0.960 78 R CB -0.236 30.062 30.300 -0.004 0.000 0.858 78 R HN 0.172 nan 8.270 nan 0.000 0.439 79 E N 0.731 121.005 120.200 0.124 0.000 2.072 79 E HA -0.138 4.214 4.350 0.004 0.000 0.190 79 E C 1.720 178.399 176.600 0.132 0.000 0.982 79 E CA 0.744 57.205 56.400 0.103 0.000 0.803 79 E CB -0.146 29.609 29.700 0.092 0.000 0.755 79 E HN 0.120 nan 8.360 nan 0.000 0.453 80 L N 0.840 122.192 121.223 0.215 0.000 2.056 80 L HA -0.113 4.229 4.340 0.004 0.000 0.207 80 L C 1.586 178.623 176.870 0.279 0.000 1.078 80 L CA 1.662 56.646 54.840 0.239 0.000 0.749 80 L CB -0.673 41.594 42.059 0.347 0.000 0.901 80 L HN 0.106 nan 8.230 nan 0.000 0.433 81 N N 0.102 118.974 118.700 0.287 0.000 2.104 81 N HA -0.227 4.515 4.740 0.004 0.000 0.190 81 N C 1.850 177.432 175.510 0.120 0.000 1.024 81 N CA 1.421 54.594 53.050 0.204 0.000 0.853 81 N CB -0.257 38.318 38.487 0.146 0.000 1.008 81 N HN 0.390 nan 8.380 nan 0.000 0.424 82 K N 0.662 121.118 120.400 0.094 0.000 2.152 82 K HA -0.006 4.316 4.320 0.004 0.000 0.206 82 K C 1.602 178.228 176.600 0.042 0.000 1.048 82 K CA 1.001 57.318 56.287 0.051 0.000 0.933 82 K CB 0.103 32.625 32.500 0.037 0.000 0.721 82 K HN 0.188 nan 8.250 nan 0.000 0.447 83 R N -0.333 120.204 120.500 0.061 0.000 2.300 83 R HA 0.070 4.413 4.340 0.004 0.000 0.199 83 R C 0.171 176.509 176.300 0.064 0.000 0.920 83 R CA 0.183 56.301 56.100 0.031 0.000 1.046 83 R CB 0.482 30.771 30.300 -0.019 0.000 0.984 83 R HN -0.019 nan 8.270 nan 0.000 0.493 84 T N 2.678 117.315 114.554 0.139 0.000 2.897 84 T HA 0.041 4.393 4.350 0.004 0.000 0.294 84 T C 0.139 174.817 174.700 -0.037 0.000 1.004 84 T CA -0.449 61.754 62.100 0.171 0.000 1.106 84 T CB 1.188 70.244 68.868 0.314 0.000 0.949 84 T HN 0.243 nan 8.240 nan 0.000 0.520 85 Q N 2.569 122.269 119.800 -0.166 0.000 2.369 85 Q HA 0.054 4.396 4.340 0.004 0.000 0.295 85 Q C -0.657 175.025 176.000 -0.529 0.000 1.075 85 Q CA -0.191 55.416 55.803 -0.327 0.000 0.941 85 Q CB 0.344 28.830 28.738 -0.419 0.000 1.260 85 Q HN 0.477 nan 8.270 nan 0.000 0.417 86 D N 1.463 121.666 120.400 -0.329 0.000 2.362 86 D HA 0.091 4.734 4.640 0.004 0.000 0.242 86 D C -0.721 175.361 176.300 -0.363 0.000 1.132 86 D CA 0.205 54.071 54.000 -0.223 0.000 0.907 86 D CB 0.404 41.154 40.800 -0.084 0.000 1.195 86 D HN 0.415 nan 8.370 nan 0.000 0.429 87 F N 1.220 121.161 119.950 -0.016 0.000 2.335 87 F HA 0.157 4.686 4.527 0.004 0.000 0.365 87 F C 0.151 176.057 175.800 0.177 0.000 1.122 87 F CA -0.524 57.491 58.000 0.024 0.000 1.151 87 F CB 0.160 39.090 39.000 -0.117 0.000 1.282 87 F HN 0.356 nan 8.300 nan 0.000 0.513 93 G N 1.599 110.433 108.800 0.057 0.000 4.831 93 G HA2 0.454 4.417 3.960 0.004 0.000 0.231 93 G HA3 0.454 4.417 3.960 0.004 0.000 0.231 93 G C -0.282 174.653 174.900 0.060 0.000 1.006 93 G CA 0.148 45.279 45.100 0.052 0.000 0.792 93 G HN 0.493 nan 8.290 nan 0.000 0.546 94 I N -0.632 119.989 120.570 0.085 0.000 4.864 94 I HA 0.352 4.524 4.170 0.004 0.000 0.337 94 I C -1.830 174.413 176.117 0.210 0.000 1.283 94 I CA -0.666 60.705 61.300 0.119 0.000 1.350 94 I CB 0.635 38.675 38.000 0.067 0.000 1.412 94 I HN -0.028 nan 8.210 nan 0.000 0.487 95 P HA -0.101 nan 4.420 nan 0.000 0.263 95 P C -0.575 176.858 177.300 0.221 0.000 1.168 95 P CA 0.537 63.755 63.100 0.196 0.000 0.759 95 P CB 0.015 31.794 31.700 0.131 0.000 0.782 96 H N 4.988 124.130 119.070 0.120 0.000 3.167 96 H HA 0.027 4.586 4.556 0.004 0.000 0.306 96 H C -1.651 173.620 175.328 -0.095 0.000 0.965 96 H CA -0.835 55.168 56.048 -0.075 0.000 1.408 96 H CB -0.196 29.471 29.762 -0.158 0.000 1.406 96 H HN 0.252 nan 8.280 nan 0.000 0.576 97 P HA 0.159 nan 4.420 nan 0.000 0.287 97 P C -0.270 176.625 177.300 -0.674 0.000 1.307 97 P CA -0.344 62.483 63.100 -0.456 0.000 0.777 97 P CB 1.433 32.956 31.700 -0.296 0.000 0.883 98 A N 3.610 126.216 122.820 -0.357 0.000 2.209 98 A HA 0.082 4.404 4.320 0.004 0.000 0.212 98 A C 2.067 179.525 177.584 -0.210 0.000 1.158 98 A CA 1.270 53.157 52.037 -0.251 0.000 0.742 98 A CB -0.949 17.998 19.000 -0.089 0.000 0.790 98 A HN 0.597 nan 8.150 nan 0.000 0.472 99 G N -0.642 108.036 108.800 -0.204 0.000 2.572 99 G HA2 0.010 3.972 3.960 0.004 0.000 0.216 99 G HA3 0.010 3.972 3.960 0.004 0.000 0.216 99 G C 1.282 176.086 174.900 -0.160 0.000 1.133 99 G CA 0.774 45.786 45.100 -0.147 0.000 0.791 99 G HN 0.411 nan 8.290 nan 0.000 0.538 100 L N 1.456 122.548 121.223 -0.219 0.000 2.131 100 L HA -0.013 4.330 4.340 0.004 0.000 0.210 100 L C 2.902 179.664 176.870 -0.181 0.000 1.092 100 L CA 1.842 56.573 54.840 -0.182 0.000 0.759 100 L CB -0.186 41.745 42.059 -0.214 0.000 0.903 100 L HN 0.317 nan 8.230 nan 0.000 0.435 101 K N -0.588 119.696 120.400 -0.194 0.000 2.288 101 K HA -0.156 4.167 4.320 0.004 0.000 0.201 101 K C 1.441 177.902 176.600 -0.231 0.000 1.048 101 K CA 1.276 57.436 56.287 -0.212 0.000 0.956 101 K CB -0.262 32.128 32.500 -0.184 0.000 0.746 101 K HN 0.368 nan 8.250 nan 0.000 0.461 102 K N 0.943 121.237 120.400 -0.178 0.000 2.393 102 K HA 0.106 4.429 4.320 0.004 0.000 0.193 102 K C 0.274 176.783 176.600 -0.152 0.000 1.026 102 K CA -0.147 56.049 56.287 -0.152 0.000 1.064 102 K CB 0.282 32.719 32.500 -0.106 0.000 0.833 102 K HN -0.072 nan 8.250 nan 0.000 0.521 103 K N 1.752 122.056 120.400 -0.160 0.000 2.380 103 K HA -0.000 4.322 4.320 0.004 0.000 0.267 103 K C 0.719 177.222 176.600 -0.162 0.000 0.990 103 K CA 0.406 56.613 56.287 -0.134 0.000 0.946 103 K CB 0.609 33.045 32.500 -0.107 0.000 0.937 103 K HN -0.086 nan 8.250 nan 0.000 0.491 104 K N 0.008 120.333 120.400 -0.124 0.000 2.067 104 K HA 0.075 4.398 4.320 0.004 0.000 0.203 104 K C -0.021 176.537 176.600 -0.069 0.000 1.048 104 K CA 0.748 56.972 56.287 -0.104 0.000 0.954 104 K CB 0.295 32.746 32.500 -0.082 0.000 0.737 104 K HN 0.329 nan 8.250 nan 0.000 0.444 105 S N 0.342 115.938 115.700 -0.174 0.000 2.513 105 S HA 0.516 4.989 4.470 0.004 0.000 0.299 105 S C -1.115 173.289 174.600 -0.326 0.000 1.087 105 S CA -0.845 57.150 58.200 -0.342 0.000 1.012 105 S CB 2.472 65.228 63.200 -0.739 0.000 1.044 105 S HN -0.118 nan 8.310 nan 0.000 0.485 106 V N 2.331 122.085 119.914 -0.266 0.000 2.733 106 V HA 0.529 4.651 4.120 0.004 0.000 0.306 106 V C -0.484 175.623 176.094 0.022 0.000 1.084 106 V CA -0.645 61.631 62.300 -0.040 0.000 0.905 106 V CB 2.211 34.013 31.823 -0.035 0.000 1.010 106 V HN 0.878 nan 8.190 nan 0.000 0.424 107 T N 3.720 118.360 114.554 0.143 0.000 2.823 107 T HA 0.629 4.981 4.350 0.004 0.000 0.279 107 T C -0.441 174.242 174.700 -0.028 0.000 0.998 107 T CA -0.443 61.706 62.100 0.082 0.000 0.994 107 T CB 1.799 70.726 68.868 0.098 0.000 0.960 107 T HN 0.389 nan 8.240 nan 0.000 0.448 108 V N 4.640 124.502 119.914 -0.087 0.000 2.370 108 V HA 0.501 4.623 4.120 0.004 0.000 0.283 108 V C -0.669 175.356 176.094 -0.114 0.000 1.023 108 V CA -0.791 61.370 62.300 -0.232 0.000 0.857 108 V CB 0.997 32.642 31.823 -0.297 0.000 0.985 108 V HN 0.602 nan 8.190 nan 0.000 0.443 109 L N 3.611 124.753 121.223 -0.134 0.000 2.342 109 L HA 0.557 4.899 4.340 0.004 0.000 0.271 109 L C -0.213 176.601 176.870 -0.093 0.000 1.008 109 L CA -0.257 54.528 54.840 -0.091 0.000 0.818 109 L CB 1.747 43.755 42.059 -0.086 0.000 1.296 109 L HN 0.619 nan 8.230 nan 0.000 0.427 110 D N 0.749 121.096 120.400 -0.088 0.000 2.428 110 D HA 0.274 4.916 4.640 0.004 0.000 0.221 110 D C 0.457 176.667 176.300 -0.151 0.000 1.123 110 D CA -0.316 53.625 54.000 -0.098 0.000 0.869 110 D CB 0.997 41.746 40.800 -0.085 0.000 1.032 110 D HN 0.283 nan 8.370 nan 0.000 0.506 111 V N 2.208 122.001 119.914 -0.202 0.000 3.415 111 V HA 0.371 4.494 4.120 0.004 0.000 0.325 111 V C 1.830 177.583 176.094 -0.569 0.000 1.313 111 V CA 0.263 62.369 62.300 -0.323 0.000 1.228 111 V CB 0.026 31.662 31.823 -0.311 0.000 1.131 111 V HN 0.467 nan 8.190 nan 0.000 0.433 112 G N 1.042 109.572 108.800 -0.449 0.000 2.440 112 G HA2 -0.233 3.730 3.960 0.004 0.000 0.218 112 G HA3 -0.233 3.730 3.960 0.004 0.000 0.218 112 G C 1.092 175.540 174.900 -0.752 0.000 1.154 112 G CA 1.188 45.969 45.100 -0.530 0.000 0.767 112 G HN 0.558 nan 8.290 nan 0.000 0.552 113 D N 1.038 121.081 120.400 -0.596 0.000 2.310 113 D HA 0.010 4.653 4.640 0.004 0.000 0.212 113 D C 2.711 178.701 176.300 -0.517 0.000 0.965 113 D CA 0.848 54.481 54.000 -0.612 0.000 0.879 113 D CB -0.215 40.444 40.800 -0.235 0.000 0.921 113 D HN 0.342 nan 8.370 nan 0.000 0.510 114 A N 0.855 123.316 122.820 -0.598 0.000 1.908 114 A HA -0.239 4.083 4.320 0.004 0.000 0.218 114 A C 1.766 179.029 177.584 -0.536 0.000 1.181 114 A CA 1.108 52.812 52.037 -0.555 0.000 0.627 114 A CB -1.041 17.465 19.000 -0.822 0.000 0.818 114 A HN 0.186 nan 8.150 nan 0.000 0.445 115 Y N -1.047 118.869 120.300 -0.641 0.000 2.384 115 Y HA -0.164 4.388 4.550 0.004 0.000 0.289 115 Y C 1.864 177.793 175.900 0.048 0.000 1.152 115 Y CA 0.374 58.231 58.100 -0.404 0.000 1.258 115 Y CB -0.911 37.333 38.460 -0.361 0.000 0.979 115 Y HN 0.356 nan 8.280 nan 0.000 0.549 116 F N -0.489 119.534 119.950 0.122 0.000 2.502 116 F HA -0.072 4.458 4.527 0.004 0.000 0.298 116 F C 2.372 178.249 175.800 0.128 0.000 1.111 116 F CA 0.625 58.708 58.000 0.138 0.000 1.445 116 F CB -1.248 37.821 39.000 0.114 0.000 1.081 116 F HN 0.064 nan 8.300 nan 0.000 0.558 117 S N -1.317 114.566 115.700 0.304 0.000 2.527 117 S HA 0.109 4.582 4.470 0.004 0.000 0.222 117 S C 0.547 175.287 174.600 0.233 0.000 0.985 117 S CA -0.041 58.302 58.200 0.239 0.000 0.921 117 S CB -0.595 62.734 63.200 0.215 0.000 0.772 117 S HN -0.071 nan 8.310 nan 0.000 0.529 118 V N 4.964 125.045 119.914 0.278 0.000 2.394 118 V HA 0.436 4.559 4.120 0.004 0.000 0.282 118 V C -2.072 174.147 176.094 0.209 0.000 1.031 118 V CA -2.225 60.222 62.300 0.245 0.000 0.881 118 V CB 1.348 33.363 31.823 0.320 0.000 0.982 118 V HN 0.254 nan 8.190 nan 0.000 0.451 119 P HA 0.236 nan 4.420 nan 0.000 0.274 119 P C -0.962 176.420 177.300 0.137 0.000 1.256 119 P CA -0.434 62.748 63.100 0.136 0.000 0.795 119 P CB 1.417 33.178 31.700 0.103 0.000 1.038 120 L N 1.052 122.352 121.223 0.127 0.000 2.329 120 L HA 0.412 4.754 4.340 0.004 0.000 0.279 120 L C -0.259 176.680 176.870 0.115 0.000 1.014 120 L CA -0.701 54.211 54.840 0.121 0.000 0.814 120 L CB 0.814 42.938 42.059 0.109 0.000 1.257 120 L HN 0.217 nan 8.230 nan 0.000 0.424 121 D N 2.595 123.071 120.400 0.126 0.000 2.772 121 D HA -0.120 4.523 4.640 0.004 0.000 0.227 121 D C 0.923 177.300 176.300 0.129 0.000 1.114 121 D CA 0.745 54.825 54.000 0.132 0.000 0.832 121 D CB 0.894 41.791 40.800 0.163 0.000 1.154 121 D HN 0.682 nan 8.370 nan 0.000 0.514 122 E N 2.226 122.479 120.200 0.088 0.000 2.171 122 E HA -0.198 4.154 4.350 0.004 0.000 0.197 122 E C 1.043 177.665 176.600 0.037 0.000 0.997 122 E CA 1.642 58.076 56.400 0.056 0.000 0.810 122 E CB 0.045 29.770 29.700 0.040 0.000 0.738 122 E HN 0.619 nan 8.360 nan 0.000 0.467 123 D N -1.318 119.123 120.400 0.069 0.000 2.289 123 D HA -0.030 4.612 4.640 0.004 0.000 0.207 123 D C 1.074 177.373 176.300 -0.002 0.000 0.966 123 D CA 0.303 54.324 54.000 0.035 0.000 0.868 123 D CB 0.024 40.873 40.800 0.083 0.000 0.943 123 D HN 0.096 nan 8.370 nan 0.000 0.514 124 F N 1.423 121.346 119.950 -0.046 0.000 2.270 124 F HA 0.106 4.635 4.527 0.004 0.000 0.295 124 F C 1.909 177.604 175.800 -0.176 0.000 1.087 124 F CA 0.691 58.672 58.000 -0.031 0.000 1.365 124 F CB 0.104 39.132 39.000 0.046 0.000 1.056 124 F HN -0.267 nan 8.300 nan 0.000 0.506 125 R N 0.949 121.407 120.500 -0.070 0.000 2.190 125 R HA -0.308 4.034 4.340 0.004 0.000 0.255 125 R C 2.200 178.387 176.300 -0.187 0.000 1.143 125 R CA 2.502 58.549 56.100 -0.088 0.000 0.965 125 R CB -0.903 29.387 30.300 -0.017 0.000 0.889 125 R HN 0.419 nan 8.270 nan 0.000 0.448 126 K N -0.362 119.838 120.400 -0.333 0.000 2.211 126 K HA -0.178 4.145 4.320 0.004 0.000 0.204 126 K C 1.371 177.835 176.600 -0.226 0.000 1.047 126 K CA 1.657 57.788 56.287 -0.261 0.000 0.935 126 K CB -0.337 32.003 32.500 -0.267 0.000 0.728 126 K HN 0.224 nan 8.250 nan 0.000 0.452 127 Y N 2.643 122.731 120.300 -0.353 0.000 2.571 127 Y HA -0.063 4.490 4.550 0.004 0.000 0.294 127 Y C 2.198 177.974 175.900 -0.207 0.000 1.141 127 Y CA 1.124 58.915 58.100 -0.514 0.000 1.308 127 Y CB -0.612 37.272 38.460 -0.960 0.000 1.002 127 Y HN 0.333 nan 8.280 nan 0.000 0.551 128 T N -2.475 112.115 114.554 0.060 0.000 3.188 128 T HA 0.503 4.856 4.350 0.004 0.000 0.250 128 T C 0.861 175.821 174.700 0.433 0.000 1.077 128 T CA 0.017 62.305 62.100 0.314 0.000 0.967 128 T CB -0.643 68.423 68.868 0.330 0.000 1.006 128 T HN 0.198 nan 8.240 nan 0.000 0.552 129 A N 1.743 124.728 122.820 0.275 0.000 2.561 129 A HA 0.527 4.849 4.320 0.004 0.000 0.234 129 A C -0.002 177.769 177.584 0.312 0.000 1.055 129 A CA -0.294 51.870 52.037 0.212 0.000 0.756 129 A CB -0.466 18.615 19.000 0.134 0.000 0.986 129 A HN 0.842 nan 8.150 nan 0.000 0.505 130 F N -1.192 118.819 119.950 0.102 0.000 2.711 130 F HA 0.825 5.354 4.527 0.004 0.000 0.313 130 F C -0.455 175.370 175.800 0.041 0.000 1.141 130 F CA -0.785 57.245 58.000 0.050 0.000 0.941 130 F CB 1.310 40.327 39.000 0.028 0.000 1.349 130 F HN 0.412 nan 8.300 nan 0.000 0.464 131 T N 1.885 116.559 114.554 0.200 0.000 2.916 131 T HA 0.596 4.948 4.350 0.004 0.000 0.298 131 T C -1.031 173.738 174.700 0.115 0.000 1.031 131 T CA -0.312 61.819 62.100 0.052 0.000 0.993 131 T CB 1.842 70.708 68.868 -0.004 0.000 1.045 131 T HN 0.569 nan 8.240 nan 0.000 0.454 132 I N 5.782 126.402 120.570 0.084 0.000 2.301 132 I HA 0.297 4.469 4.170 0.004 0.000 0.292 132 I C -1.800 174.312 176.117 -0.007 0.000 1.046 132 I CA -1.973 59.366 61.300 0.065 0.000 1.282 132 I CB 0.978 39.034 38.000 0.093 0.000 1.409 132 I HN 0.374 nan 8.210 nan 0.000 0.484 133 P HA 0.213 nan 4.420 nan 0.000 0.274 133 P C -0.762 176.508 177.300 -0.051 0.000 1.256 133 P CA -0.413 62.659 63.100 -0.047 0.000 0.795 133 P CB 1.143 32.809 31.700 -0.057 0.000 1.038 134 S N -0.058 115.608 115.700 -0.056 0.000 2.648 134 S HA 0.575 5.048 4.470 0.004 0.000 0.305 134 S C 0.201 174.767 174.600 -0.057 0.000 1.094 134 S CA -1.008 57.160 58.200 -0.053 0.000 0.983 134 S CB 0.615 63.784 63.200 -0.052 0.000 1.101 134 S HN 0.309 nan 8.310 nan 0.000 0.514 135 I N 2.210 122.748 120.570 -0.053 0.000 2.496 135 I HA 0.210 4.382 4.170 0.004 0.000 0.285 135 I C 0.883 176.969 176.117 -0.051 0.000 1.080 135 I CA 0.114 61.382 61.300 -0.053 0.000 1.404 135 I CB 0.131 38.102 38.000 -0.047 0.000 1.403 135 I HN 0.957 nan 8.210 nan 0.000 0.539 136 N N 4.945 123.611 118.700 -0.056 0.000 2.708 136 N HA -0.266 4.477 4.740 0.004 0.000 0.251 136 N C 0.155 175.634 175.510 -0.051 0.000 1.123 136 N CA 1.068 54.087 53.050 -0.052 0.000 0.739 136 N CB -0.963 37.499 38.487 -0.042 0.000 1.113 136 N HN 0.794 nan 8.380 nan 0.000 0.561 137 N N -1.051 117.615 118.700 -0.056 0.000 2.693 137 N HA -0.224 4.518 4.740 0.004 0.000 0.249 137 N C 0.321 175.802 175.510 -0.048 0.000 1.119 137 N CA 1.357 54.374 53.050 -0.055 0.000 0.717 137 N CB -1.218 37.236 38.487 -0.055 0.000 1.071 137 N HN 0.740 nan 8.380 nan 0.000 0.555 138 E N -0.628 119.545 120.200 -0.045 0.000 2.268 138 E HA -0.070 4.283 4.350 0.004 0.000 0.195 138 E C 0.862 177.437 176.600 -0.042 0.000 0.995 138 E CA 1.325 57.701 56.400 -0.041 0.000 0.836 138 E CB 0.132 29.810 29.700 -0.037 0.000 0.763 138 E HN 0.667 nan 8.360 nan 0.000 0.491 139 T N -3.457 111.069 114.554 -0.047 0.000 2.896 139 T HA 0.284 4.637 4.350 0.004 0.000 0.297 139 T C -2.443 172.222 174.700 -0.059 0.000 1.108 139 T CA -1.910 60.159 62.100 -0.051 0.000 1.004 139 T CB 1.796 70.634 68.868 -0.051 0.000 1.159 139 T HN -0.341 nan 8.240 nan 0.000 0.499 140 P HA 0.193 nan 4.420 nan 0.000 0.218 140 P C 0.712 177.964 177.300 -0.081 0.000 1.148 140 P CA 1.601 64.657 63.100 -0.073 0.000 0.822 140 P CB -0.359 31.293 31.700 -0.079 0.000 0.784 141 G N -0.705 108.043 108.800 -0.086 0.000 3.069 141 G HA2 -0.059 3.903 3.960 0.004 0.000 0.686 141 G HA3 -0.059 3.903 3.960 0.004 0.000 0.686 141 G C -0.887 173.935 174.900 -0.130 0.000 1.161 141 G CA -1.041 44.006 45.100 -0.089 0.000 0.804 141 G HN 0.014 nan 8.290 nan 0.000 0.608 142 I N 2.871 123.357 120.570 -0.139 0.000 2.441 142 I HA 0.474 4.646 4.170 0.004 0.000 0.287 142 I C 0.983 176.878 176.117 -0.369 0.000 1.049 142 I CA -0.228 60.911 61.300 -0.269 0.000 1.381 142 I CB 0.961 38.811 38.000 -0.251 0.000 1.409 142 I HN 0.403 nan 8.210 nan 0.000 0.523 143 R N 6.090 126.271 120.500 -0.531 0.000 2.514 143 R HA 0.640 4.982 4.340 0.004 0.000 0.301 143 R C -1.324 174.499 176.300 -0.795 0.000 0.962 143 R CA -0.827 54.962 56.100 -0.518 0.000 0.882 143 R CB 1.756 31.862 30.300 -0.323 0.000 1.143 143 R HN 0.497 nan 8.270 nan 0.000 0.452 144 Y N -0.099 119.782 120.300 -0.699 0.000 2.677 144 Y HA 0.318 4.870 4.550 0.004 0.000 0.334 144 Y C -0.070 175.462 175.900 -0.613 0.000 1.154 144 Y CA -0.974 56.710 58.100 -0.693 0.000 1.070 144 Y CB 2.029 39.940 38.460 -0.914 0.000 1.294 144 Y HN 0.464 nan 8.280 nan 0.000 0.475 145 Q N -0.482 119.258 119.800 -0.100 0.000 2.462 145 Q HA 0.514 4.856 4.340 0.004 0.000 0.285 145 Q C -2.242 173.814 176.000 0.093 0.000 1.035 145 Q CA -1.093 54.760 55.803 0.084 0.000 0.799 145 Q CB 2.129 30.895 28.738 0.048 0.000 1.452 145 Q HN 0.627 nan 8.270 nan 0.000 0.404 146 Y N 1.111 121.510 120.300 0.165 0.000 2.304 146 Y HA 0.243 4.796 4.550 0.004 0.000 0.327 146 Y C 0.598 176.528 175.900 0.050 0.000 1.209 146 Y CA 0.262 58.432 58.100 0.116 0.000 1.299 146 Y CB 1.388 39.933 38.460 0.141 0.000 1.249 146 Y HN 0.792 nan 8.280 nan 0.000 0.519 147 N N 0.113 118.899 118.700 0.143 0.000 2.250 147 N HA 0.139 4.881 4.740 0.004 0.000 0.190 147 N C -0.839 174.755 175.510 0.139 0.000 1.116 147 N CA 0.030 53.140 53.050 0.100 0.000 0.881 147 N CB 0.891 39.401 38.487 0.038 0.000 1.006 147 N HN 0.341 nan 8.380 nan 0.000 0.491 148 V N -2.038 118.004 119.914 0.212 0.000 3.155 148 V HA 0.502 4.624 4.120 0.004 0.000 0.313 148 V C -0.281 175.987 176.094 0.290 0.000 1.162 148 V CA -1.298 61.148 62.300 0.244 0.000 1.048 148 V CB 1.345 33.319 31.823 0.251 0.000 1.092 148 V HN -0.109 nan 8.190 nan 0.000 0.447 149 L N 3.353 124.747 121.223 0.286 0.000 2.477 149 L HA 0.348 4.691 4.340 0.004 0.000 0.272 149 L C -2.045 174.968 176.870 0.239 0.000 1.157 149 L CA -1.106 53.855 54.840 0.203 0.000 0.889 149 L CB 0.468 42.609 42.059 0.136 0.000 1.158 149 L HN 0.556 nan 8.230 nan 0.000 0.473 150 P HA 0.170 nan 4.420 nan 0.000 0.282 150 P C -1.206 176.132 177.300 0.064 0.000 1.259 150 P CA -0.767 62.251 63.100 -0.138 0.000 0.826 150 P CB 0.885 32.013 31.700 -0.953 0.000 1.064 151 Q N -0.066 119.879 119.800 0.240 0.000 2.304 151 Q HA 0.429 4.772 4.340 0.004 0.000 0.260 151 Q C 1.048 177.218 176.000 0.282 0.000 0.965 151 Q CA 0.676 56.619 55.803 0.233 0.000 0.898 151 Q CB 0.226 29.092 28.738 0.213 0.000 1.196 151 Q HN 0.880 nan 8.270 nan 0.000 0.402 152 G N 1.918 110.855 108.800 0.229 0.000 2.176 152 G HA2 -0.234 3.729 3.960 0.004 0.000 0.232 152 G HA3 -0.234 3.729 3.960 0.004 0.000 0.232 152 G C -0.797 174.281 174.900 0.297 0.000 0.986 152 G CA -0.282 45.017 45.100 0.332 0.000 0.643 152 G HN 0.622 nan 8.290 nan 0.000 0.522 153 W N 2.529 123.687 121.300 -0.237 0.000 2.417 153 W HA 0.628 5.291 4.660 0.004 0.000 0.317 153 W C 1.395 177.731 176.519 -0.305 0.000 1.121 153 W CA -1.008 56.058 57.345 -0.465 0.000 1.208 153 W CB 1.035 30.035 29.460 -0.768 0.000 1.253 153 W HN 0.169 nan 8.180 nan 0.000 0.533 154 K N 2.865 122.853 120.400 -0.688 0.000 2.362 154 K HA 0.017 4.339 4.320 0.004 0.000 0.200 154 K C 1.547 177.493 176.600 -1.091 0.000 1.046 154 K CA 1.613 57.497 56.287 -0.670 0.000 0.952 154 K CB -0.326 31.954 32.500 -0.365 0.000 0.753 154 K HN 0.613 nan 8.250 nan 0.000 0.466 155 G N 0.696 108.212 108.800 -2.139 0.000 2.421 155 G HA2 -0.169 3.794 3.960 0.004 0.000 0.217 155 G HA3 -0.169 3.794 3.960 0.004 0.000 0.217 155 G C 1.303 175.285 174.900 -1.529 0.000 1.143 155 G CA 0.528 44.193 45.100 -2.391 0.000 0.784 155 G HN 0.351 nan 8.290 nan 0.000 0.541 156 S N 1.888 116.944 115.700 -1.072 0.000 2.359 156 S HA -0.102 4.371 4.470 0.004 0.000 0.224 156 S C 0.000 174.141 174.600 -0.766 0.000 1.035 156 S CA 1.624 59.358 58.200 -0.778 0.000 1.018 156 S CB -0.970 61.623 63.200 -1.012 0.000 0.876 156 S HN 0.334 nan 8.310 nan 0.000 0.448 157 P HA 0.084 nan 4.420 nan 0.000 0.217 157 P C 1.508 178.651 177.300 -0.262 0.000 1.151 157 P CA 1.283 64.233 63.100 -0.251 0.000 0.828 157 P CB -0.125 31.444 31.700 -0.217 0.000 0.788 158 A N -0.268 122.233 122.820 -0.531 0.000 1.858 158 A HA -0.178 4.144 4.320 0.004 0.000 0.216 158 A C 2.201 179.472 177.584 -0.523 0.000 1.190 158 A CA 1.544 53.214 52.037 -0.610 0.000 0.617 158 A CB -1.693 16.614 19.000 -1.156 0.000 0.827 158 A HN 0.098 nan 8.150 nan 0.000 0.443 159 I N -2.279 117.951 120.570 -0.566 0.000 2.493 159 I HA -0.172 4.001 4.170 0.004 0.000 0.254 159 I C 1.984 178.016 176.117 -0.140 0.000 1.160 159 I CA 1.107 62.205 61.300 -0.337 0.000 1.445 159 I CB -0.096 37.756 38.000 -0.246 0.000 1.086 159 I HN 0.403 nan 8.210 nan 0.000 0.433 160 F N 0.832 120.646 119.950 -0.226 0.000 2.765 160 F HA 0.012 4.542 4.527 0.004 0.000 0.302 160 F C 2.191 177.927 175.800 -0.107 0.000 1.111 160 F CA 0.166 58.112 58.000 -0.089 0.000 1.359 160 F CB -0.022 39.029 39.000 0.084 0.000 1.097 160 F HN -0.045 nan 8.300 nan 0.000 0.577 161 Q N 0.400 120.133 119.800 -0.112 0.000 2.014 161 Q HA -0.205 4.137 4.340 0.004 0.000 0.207 161 Q C 2.340 178.215 176.000 -0.208 0.000 0.993 161 Q CA 2.641 58.361 55.803 -0.137 0.000 0.850 161 Q CB -0.752 27.890 28.738 -0.161 0.000 0.916 161 Q HN 0.309 nan 8.270 nan 0.000 0.417 162 S N -0.502 115.048 115.700 -0.249 0.000 2.353 162 S HA -0.177 4.295 4.470 0.004 0.000 0.222 162 S C 1.952 176.359 174.600 -0.322 0.000 1.035 162 S CA 1.323 59.379 58.200 -0.241 0.000 1.025 162 S CB -0.781 62.293 63.200 -0.210 0.000 0.902 162 S HN 0.532 nan 8.310 nan 0.000 0.440 163 S N 0.188 115.592 115.700 -0.494 0.000 2.465 163 S HA -0.094 4.379 4.470 0.004 0.000 0.241 163 S C 1.690 175.929 174.600 -0.602 0.000 1.000 163 S CA 1.201 59.032 58.200 -0.616 0.000 0.964 163 S CB -0.248 62.405 63.200 -0.911 0.000 0.763 163 S HN 0.405 nan 8.310 nan 0.000 0.512 164 M N 1.117 120.418 119.600 -0.498 0.000 2.429 164 M HA 0.046 4.528 4.480 0.004 0.000 0.265 164 M C 2.112 178.307 176.300 -0.174 0.000 1.120 164 M CA 1.898 57.065 55.300 -0.222 0.000 1.173 164 M CB -0.811 31.800 32.600 0.018 0.000 1.343 164 M HN 0.366 nan 8.290 nan 0.000 0.464 165 T N -1.387 113.075 114.554 -0.155 0.000 2.684 165 T HA -0.156 4.197 4.350 0.004 0.000 0.267 165 T C 1.909 176.529 174.700 -0.134 0.000 1.036 165 T CA 1.588 63.625 62.100 -0.106 0.000 1.148 165 T CB -0.436 68.383 68.868 -0.082 0.000 0.863 165 T HN 0.167 nan 8.240 nan 0.000 0.436 166 K N 1.578 121.865 120.400 -0.187 0.000 1.978 166 K HA 0.087 4.410 4.320 0.004 0.000 0.214 166 K C 2.221 178.626 176.600 -0.325 0.000 1.049 166 K CA 1.512 57.674 56.287 -0.210 0.000 0.939 166 K CB -1.115 31.255 32.500 -0.217 0.000 0.721 166 K HN 0.631 nan 8.250 nan 0.000 0.441 167 I N -0.433 119.821 120.570 -0.527 0.000 3.164 167 I HA -0.136 4.036 4.170 0.004 0.000 0.278 167 I C 0.746 176.607 176.117 -0.426 0.000 1.320 167 I CA 1.181 61.935 61.300 -0.910 0.000 1.422 167 I CB 0.139 37.389 38.000 -1.250 0.000 1.066 167 I HN 0.076 nan 8.210 nan 0.000 0.503 168 L N 0.942 122.055 121.223 -0.183 0.000 2.766 168 L HA 0.127 4.469 4.340 0.004 0.000 0.242 168 L C 2.173 179.075 176.870 0.052 0.000 1.136 168 L CA 0.318 55.150 54.840 -0.013 0.000 0.933 168 L CB -0.049 41.996 42.059 -0.023 0.000 1.241 168 L HN 0.428 nan 8.230 nan 0.000 0.522 169 E N 1.011 121.224 120.200 0.022 0.000 2.152 169 E HA -0.115 4.238 4.350 0.004 0.000 0.192 169 E C -0.911 175.747 176.600 0.098 0.000 0.983 169 E CA 0.384 56.813 56.400 0.048 0.000 0.818 169 E CB -0.907 28.805 29.700 0.020 0.000 0.758 169 E HN 0.327 nan 8.360 nan 0.000 0.467 170 P HA -0.154 nan 4.420 nan 0.000 0.214 170 P C 1.379 178.748 177.300 0.115 0.000 1.162 170 P CA 1.026 64.247 63.100 0.201 0.000 0.879 170 P CB -0.247 31.710 31.700 0.428 0.000 0.786 171 F N 1.019 120.922 119.950 -0.078 0.000 2.102 171 F HA -0.105 4.425 4.527 0.004 0.000 0.298 171 F C 2.716 178.474 175.800 -0.071 0.000 1.105 171 F CA 1.494 59.382 58.000 -0.188 0.000 1.239 171 F CB -0.459 38.367 39.000 -0.291 0.000 0.991 171 F HN -0.269 nan 8.300 nan 0.000 0.474 172 R N -0.140 120.461 120.500 0.169 0.000 2.159 172 R HA -0.167 4.176 4.340 0.004 0.000 0.237 172 R C 1.855 178.181 176.300 0.043 0.000 1.131 172 R CA 1.355 57.514 56.100 0.100 0.000 0.982 172 R CB -0.194 30.156 30.300 0.083 0.000 0.868 172 R HN 0.317 nan 8.270 nan 0.000 0.453 173 K N -0.962 119.453 120.400 0.024 0.000 2.399 173 K HA -0.004 4.318 4.320 0.004 0.000 0.196 173 K C 1.457 178.037 176.600 -0.032 0.000 1.103 173 K CA 0.038 56.326 56.287 0.002 0.000 0.986 173 K CB 0.554 33.063 32.500 0.015 0.000 0.952 173 K HN -0.134 nan 8.250 nan 0.000 0.541 174 Q N 1.037 120.795 119.800 -0.070 0.000 2.403 174 Q HA 0.079 4.422 4.340 0.004 0.000 0.203 174 Q C -0.595 175.282 176.000 -0.205 0.000 0.932 174 Q CA 0.789 56.513 55.803 -0.132 0.000 0.945 174 Q CB 0.168 28.805 28.738 -0.168 0.000 1.045 174 Q HN 0.130 nan 8.270 nan 0.000 0.511 175 N N -1.329 117.274 118.700 -0.163 0.000 2.600 175 N HA 0.133 4.875 4.740 0.004 0.000 0.246 175 N C -2.618 172.868 175.510 -0.041 0.000 1.454 175 N CA -0.376 52.585 53.050 -0.149 0.000 1.120 175 N CB 1.086 39.393 38.487 -0.300 0.000 1.478 175 N HN -0.013 nan 8.380 nan 0.000 0.541 176 P HA -0.047 nan 4.420 nan 0.000 0.250 176 P C 0.124 177.430 177.300 0.011 0.000 1.239 176 P CA 0.790 63.894 63.100 0.007 0.000 0.756 176 P CB -0.045 31.656 31.700 0.002 0.000 1.013 177 D N -1.451 118.954 120.400 0.008 0.000 2.323 177 D HA -0.018 4.624 4.640 0.004 0.000 0.209 177 D C 0.569 176.889 176.300 0.034 0.000 0.973 177 D CA 0.295 54.303 54.000 0.013 0.000 0.874 177 D CB -0.211 40.593 40.800 0.008 0.000 0.930 177 D HN 0.167 nan 8.370 nan 0.000 0.521 178 I N 1.044 121.647 120.570 0.056 0.000 2.385 178 I HA 0.121 4.294 4.170 0.004 0.000 0.294 178 I C -0.204 175.962 176.117 0.082 0.000 0.988 178 I CA -0.870 60.484 61.300 0.090 0.000 1.265 178 I CB 2.184 40.273 38.000 0.148 0.000 1.388 178 I HN -0.283 nan 8.210 nan 0.000 0.480 179 V N 7.251 127.212 119.914 0.078 0.000 2.472 179 V HA 0.479 4.601 4.120 0.004 0.000 0.290 179 V C 0.009 176.170 176.094 0.112 0.000 1.037 179 V CA -0.564 61.778 62.300 0.070 0.000 0.908 179 V CB 1.565 33.406 31.823 0.029 0.000 0.985 179 V HN 0.420 nan 8.190 nan 0.000 0.454 180 I N 4.815 125.460 120.570 0.125 0.000 2.466 180 I HA 0.432 4.604 4.170 0.004 0.000 0.289 180 I C -1.494 174.758 176.117 0.224 0.000 1.026 180 I CA -0.659 60.735 61.300 0.156 0.000 1.078 180 I CB 1.923 39.985 38.000 0.104 0.000 1.249 180 I HN 0.613 nan 8.210 nan 0.000 0.429 181 Y N 6.132 126.512 120.300 0.134 0.000 2.462 181 Y HA 0.456 5.008 4.550 0.004 0.000 0.346 181 Y C -0.816 175.232 175.900 0.246 0.000 0.976 181 Y CA -0.635 57.551 58.100 0.143 0.000 1.044 181 Y CB 1.904 40.417 38.460 0.088 0.000 1.230 181 Y HN 0.556 nan 8.280 nan 0.000 0.455 182 Q N 5.222 124.762 119.800 -0.433 0.000 2.340 182 Q HA 0.401 4.744 4.340 0.004 0.000 0.268 182 Q C -2.402 173.321 176.000 -0.461 0.000 1.031 182 Q CA -0.889 54.779 55.803 -0.225 0.000 0.804 182 Q CB 1.832 30.512 28.738 -0.096 0.000 1.286 182 Q HN 0.764 nan 8.270 nan 0.000 0.448 183 Y N 6.787 126.990 120.300 -0.161 0.000 2.331 183 Y HA 0.325 4.878 4.550 0.004 0.000 0.326 183 Y C -0.048 175.946 175.900 0.156 0.000 1.020 183 Y CA -0.466 57.596 58.100 -0.064 0.000 1.136 183 Y CB 0.852 39.345 38.460 0.055 0.000 1.157 183 Y HN 0.932 nan 8.280 nan 0.000 0.444 184 M N 1.642 121.031 119.600 -0.352 0.000 7.319 184 M HA -0.393 4.090 4.480 0.004 0.000 0.312 184 M C 0.465 176.838 176.300 0.122 0.000 0.480 184 M CA 2.180 57.392 55.300 -0.146 0.000 1.311 184 M CB -1.541 31.019 32.600 -0.066 0.000 0.421 184 M HN 0.704 nan 8.290 nan 0.000 0.740 185 D N 1.336 121.867 120.400 0.220 0.000 2.349 185 D HA 0.141 4.784 4.640 0.004 0.000 0.224 185 D C 0.023 176.379 176.300 0.094 0.000 1.029 185 D CA 0.572 54.678 54.000 0.176 0.000 0.879 185 D CB -0.021 40.865 40.800 0.143 0.000 0.906 185 D HN 0.399 nan 8.370 nan 0.000 0.528 186 D N 0.388 120.916 120.400 0.214 0.000 2.272 186 D HA 0.330 4.973 4.640 0.004 0.000 0.247 186 D C -0.393 176.011 176.300 0.174 0.000 0.990 186 D CA -0.658 53.432 54.000 0.151 0.000 0.931 186 D CB 2.382 43.269 40.800 0.144 0.000 1.195 186 D HN -0.146 nan 8.370 nan 0.000 0.477 187 L N 1.621 122.867 121.223 0.038 0.000 2.325 187 L HA 0.282 4.625 4.340 0.004 0.000 0.281 187 L C -1.536 175.367 176.870 0.056 0.000 1.004 187 L CA -0.696 54.204 54.840 0.101 0.000 0.823 187 L CB 0.886 42.947 42.059 0.003 0.000 1.236 187 L HN 0.230 nan 8.230 nan 0.000 0.415 188 Y N 4.325 124.714 120.300 0.149 0.000 2.385 188 Y HA 0.493 5.046 4.550 0.004 0.000 0.341 188 Y C -0.007 175.970 175.900 0.129 0.000 0.965 188 Y CA -0.905 57.294 58.100 0.165 0.000 1.180 188 Y CB 1.333 39.945 38.460 0.253 0.000 1.139 188 Y HN 0.206 nan 8.280 nan 0.000 0.502 189 V N 3.732 123.753 119.914 0.178 0.000 2.328 189 V HA 0.643 4.765 4.120 0.004 0.000 0.278 189 V C 0.553 176.755 176.094 0.179 0.000 1.021 189 V CA -0.801 61.585 62.300 0.144 0.000 0.838 189 V CB 0.944 32.805 31.823 0.064 0.000 0.999 189 V HN 0.913 nan 8.190 nan 0.000 0.447 190 G N 3.314 112.205 108.800 0.152 0.000 2.389 190 G HA2 0.736 4.699 3.960 0.004 0.000 0.328 190 G HA3 0.736 4.699 3.960 0.004 0.000 0.328 190 G C -0.343 174.621 174.900 0.107 0.000 1.133 190 G CA -0.085 45.081 45.100 0.109 0.000 0.891 190 G HN 0.969 nan 8.290 nan 0.000 0.485 191 S N -0.133 115.611 115.700 0.073 0.000 2.588 191 S HA 0.461 4.933 4.470 0.004 0.000 0.269 191 S C -0.648 173.945 174.600 -0.012 0.000 1.157 191 S CA -0.765 57.478 58.200 0.071 0.000 0.824 191 S CB 2.211 65.535 63.200 0.207 0.000 1.126 191 S HN 0.347 nan 8.310 nan 0.000 0.464 192 D N -0.018 120.382 120.400 -0.001 0.000 2.417 192 D HA 0.251 4.894 4.640 0.004 0.000 0.207 192 D C 0.568 176.860 176.300 -0.013 0.000 1.075 192 D CA 0.076 54.060 54.000 -0.026 0.000 0.851 192 D CB 0.056 40.841 40.800 -0.024 0.000 0.976 192 D HN 0.283 nan 8.370 nan 0.000 0.505 193 L N 1.444 122.681 121.223 0.024 0.000 2.453 193 L HA -0.080 4.263 4.340 0.004 0.000 0.283 193 L C 0.943 177.830 176.870 0.028 0.000 1.284 193 L CA 0.561 55.425 54.840 0.041 0.000 0.822 193 L CB -0.082 42.032 42.059 0.092 0.000 1.081 193 L HN -0.096 nan 8.230 nan 0.000 0.562 194 E N 0.091 120.313 120.200 0.037 0.000 2.373 194 E HA 0.031 4.383 4.350 0.004 0.000 0.267 194 E C 0.809 177.449 176.600 0.066 0.000 1.032 194 E CA -0.059 56.358 56.400 0.028 0.000 0.889 194 E CB 0.419 30.134 29.700 0.024 0.000 0.984 194 E HN 0.380 nan 8.360 nan 0.000 0.425 195 I N 3.832 124.430 120.570 0.048 0.000 2.908 195 I HA -0.089 4.083 4.170 0.004 0.000 0.271 195 I C 1.322 177.521 176.117 0.137 0.000 1.275 195 I CA 1.956 63.316 61.300 0.100 0.000 1.446 195 I CB -0.420 37.620 38.000 0.065 0.000 1.092 195 I HN 0.652 nan 8.210 nan 0.000 0.482 196 G N -1.293 107.564 108.800 0.095 0.000 2.559 196 G HA2 -0.092 3.870 3.960 0.004 0.000 0.209 196 G HA3 -0.092 3.870 3.960 0.004 0.000 0.209 196 G C 1.424 176.375 174.900 0.085 0.000 1.151 196 G CA -0.056 45.092 45.100 0.079 0.000 0.824 196 G HN 0.302 nan 8.290 nan 0.000 0.543 197 Q N 0.220 120.073 119.800 0.088 0.000 2.119 197 Q HA -0.082 4.260 4.340 0.004 0.000 0.201 197 Q C 2.081 178.147 176.000 0.110 0.000 0.972 197 Q CA 1.443 57.294 55.803 0.080 0.000 0.847 197 Q CB -0.468 28.310 28.738 0.068 0.000 0.903 197 Q HN 0.712 nan 8.270 nan 0.000 0.433 198 H N 0.998 120.093 119.070 0.041 0.000 2.270 198 H HA -0.013 4.546 4.556 0.004 0.000 0.299 198 H C 1.982 177.344 175.328 0.055 0.000 1.077 198 H CA 2.027 58.106 56.048 0.051 0.000 1.294 198 H CB 0.151 29.945 29.762 0.054 0.000 1.371 198 H HN 0.059 nan 8.280 nan 0.000 0.491 199 R N -0.719 119.801 120.500 0.033 0.000 2.127 199 R HA -0.113 4.230 4.340 0.004 0.000 0.238 199 R C 2.247 178.527 176.300 -0.032 0.000 1.134 199 R CA 1.720 57.804 56.100 -0.028 0.000 0.975 199 R CB -0.303 30.030 30.300 0.054 0.000 0.865 199 R HN 0.386 nan 8.270 nan 0.000 0.447 200 T N 0.781 115.336 114.554 0.003 0.000 2.732 200 T HA -0.109 4.243 4.350 0.004 0.000 0.261 200 T C 1.697 176.412 174.700 0.026 0.000 1.040 200 T CA 1.213 63.324 62.100 0.018 0.000 1.145 200 T CB -0.080 68.805 68.868 0.028 0.000 0.866 200 T HN 0.089 nan 8.240 nan 0.000 0.427 201 K N 0.811 121.226 120.400 0.025 0.000 2.152 201 K HA -0.015 4.308 4.320 0.004 0.000 0.206 201 K C 1.970 178.632 176.600 0.105 0.000 1.048 201 K CA 0.908 57.245 56.287 0.083 0.000 0.933 201 K CB -0.419 32.125 32.500 0.073 0.000 0.721 201 K HN 0.185 nan 8.250 nan 0.000 0.447 202 I N 0.753 121.288 120.570 -0.058 0.000 2.202 202 I HA -0.175 3.998 4.170 0.004 0.000 0.242 202 I C 2.168 178.258 176.117 -0.045 0.000 1.091 202 I CA 1.312 62.545 61.300 -0.112 0.000 1.368 202 I CB -1.022 36.834 38.000 -0.240 0.000 1.058 202 I HN 0.301 nan 8.210 nan 0.000 0.410 203 E N 1.350 121.541 120.200 -0.015 0.000 2.070 203 E HA -0.254 4.099 4.350 0.004 0.000 0.197 203 E C 2.063 178.694 176.600 0.053 0.000 1.004 203 E CA 1.710 58.116 56.400 0.011 0.000 0.805 203 E CB -0.074 29.637 29.700 0.018 0.000 0.744 203 E HN 0.408 nan 8.360 nan 0.000 0.451 204 E N 0.016 120.284 120.200 0.113 0.000 2.058 204 E HA -0.203 4.150 4.350 0.004 0.000 0.194 204 E C 2.164 178.911 176.600 0.246 0.000 0.997 204 E CA 1.193 57.720 56.400 0.211 0.000 0.801 204 E CB -0.284 29.576 29.700 0.267 0.000 0.746 204 E HN 0.304 nan 8.360 nan 0.000 0.450 205 L N 0.866 122.134 121.223 0.074 0.000 2.079 205 L HA -0.239 4.104 4.340 0.004 0.000 0.210 205 L C 2.396 179.197 176.870 -0.116 0.000 1.081 205 L CA 1.346 55.911 54.840 -0.458 0.000 0.752 205 L CB -0.177 41.362 42.059 -0.866 0.000 0.896 205 L HN 0.175 nan 8.230 nan 0.000 0.433 206 R N -0.483 119.989 120.500 -0.045 0.000 2.094 206 R HA -0.246 4.097 4.340 0.004 0.000 0.239 206 R C 2.115 178.440 176.300 0.042 0.000 1.137 206 R CA 1.942 58.035 56.100 -0.012 0.000 0.943 206 R CB -0.349 29.944 30.300 -0.012 0.000 0.850 206 R HN 0.437 nan 8.270 nan 0.000 0.433 207 Q N -0.771 119.075 119.800 0.077 0.000 2.245 207 Q HA -0.093 4.249 4.340 0.004 0.000 0.201 207 Q C 1.803 177.882 176.000 0.132 0.000 0.955 207 Q CA 0.895 56.748 55.803 0.083 0.000 0.870 207 Q CB -0.213 28.568 28.738 0.072 0.000 0.945 207 Q HN 0.421 nan 8.270 nan 0.000 0.461 208 H N -0.276 118.863 119.070 0.114 0.000 2.563 208 H HA 0.038 4.596 4.556 0.004 0.000 0.272 208 H C 0.885 176.409 175.328 0.325 0.000 1.005 208 H CA 0.762 56.944 56.048 0.223 0.000 1.171 208 H CB 0.303 30.277 29.762 0.353 0.000 1.351 208 H HN 0.254 nan 8.280 nan 0.000 0.602 209 L N -0.839 120.522 121.223 0.230 0.000 2.577 209 L HA -0.030 4.312 4.340 0.004 0.000 0.225 209 L C 2.073 179.051 176.870 0.179 0.000 1.053 209 L CA -0.156 54.817 54.840 0.222 0.000 0.866 209 L CB 0.197 42.307 42.059 0.086 0.000 1.132 209 L HN 0.139 nan 8.230 nan 0.000 0.486 210 L N 0.762 122.042 121.223 0.096 0.000 2.141 210 L HA -0.151 4.191 4.340 0.004 0.000 0.209 210 L C 2.689 179.569 176.870 0.017 0.000 1.094 210 L CA 1.589 56.458 54.840 0.049 0.000 0.763 210 L CB -0.993 41.079 42.059 0.023 0.000 0.908 210 L HN 0.285 nan 8.230 nan 0.000 0.437 211 R N -0.244 120.231 120.500 -0.043 0.000 2.112 211 R HA -0.234 4.108 4.340 0.004 0.000 0.242 211 R C 2.033 178.176 176.300 -0.262 0.000 1.137 211 R CA 1.917 57.860 56.100 -0.262 0.000 0.944 211 R CB -0.759 29.187 30.300 -0.591 0.000 0.857 211 R HN 0.389 nan 8.270 nan 0.000 0.435 212 W N -0.990 120.270 121.300 -0.068 0.000 3.139 212 W HA 0.317 4.980 4.660 0.004 0.000 0.260 212 W C 0.806 177.320 176.519 -0.008 0.000 1.312 212 W CA 0.865 58.187 57.345 -0.039 0.000 1.606 212 W CB 0.297 29.730 29.460 -0.045 0.000 1.118 212 W HN 0.581 nan 8.180 nan 0.000 0.675 213 G N 0.199 109.104 108.800 0.175 0.000 2.229 213 G HA2 -0.218 3.745 3.960 0.004 0.000 0.189 213 G HA3 -0.218 3.745 3.960 0.004 0.000 0.189 213 G C -0.403 174.544 174.900 0.078 0.000 1.000 213 G CA -0.295 44.872 45.100 0.111 0.000 0.663 213 G HN 0.041 nan 8.290 nan 0.000 0.493 214 L N 2.829 124.101 121.223 0.082 0.000 2.418 214 L HA 0.827 5.169 4.340 0.004 0.000 0.265 214 L C 0.967 177.834 176.870 -0.006 0.000 1.143 214 L CA 0.648 55.494 54.840 0.010 0.000 0.809 214 L CB 1.220 43.279 42.059 0.001 0.000 1.124 214 L HN 0.527 nan 8.230 nan 0.000 0.456 232 Y N 2.744 123.019 120.300 -0.042 0.000 2.442 232 Y HA 0.615 5.167 4.550 0.004 0.000 0.330 232 Y C -0.126 175.769 175.900 -0.009 0.000 1.129 232 Y CA -0.784 57.301 58.100 -0.024 0.000 1.365 232 Y CB 0.990 39.426 38.460 -0.039 0.000 1.233 232 Y HN 0.297 nan 8.280 nan 0.000 0.529 233 E N 5.163 125.496 120.200 0.221 0.000 2.220 233 E HA 0.454 4.807 4.350 0.004 0.000 0.256 233 E C -1.708 174.758 176.600 -0.223 0.000 0.881 233 E CA -0.612 55.780 56.400 -0.014 0.000 0.766 233 E CB 0.688 30.423 29.700 0.059 0.000 1.187 233 E HN 0.485 nan 8.360 nan 0.000 0.419 234 L N 2.871 123.867 121.223 -0.377 0.000 2.365 234 L HA 0.486 4.828 4.340 0.004 0.000 0.267 234 L C -0.220 176.192 176.870 -0.764 0.000 1.033 234 L CA -0.640 53.983 54.840 -0.362 0.000 0.802 234 L CB 1.126 43.111 42.059 -0.123 0.000 1.267 234 L HN 0.573 nan 8.230 nan 0.000 0.457 235 H N 0.709 119.689 119.070 -0.150 0.000 2.596 235 H HA 0.182 4.740 4.556 0.004 0.000 0.240 235 H C -2.067 172.825 175.328 -0.727 0.000 1.406 235 H CA -1.123 54.742 56.048 -0.305 0.000 1.504 235 H CB 1.053 30.727 29.762 -0.148 0.000 1.688 235 H HN 0.391 nan 8.280 nan 0.000 0.546 236 P HA -0.177 nan 4.420 nan 0.000 0.218 236 P C 1.206 177.917 177.300 -0.981 0.000 1.148 236 P CA 1.199 63.209 63.100 -1.817 0.000 0.822 236 P CB 0.390 31.383 31.700 -1.178 0.000 0.784 237 D N 0.993 121.083 120.400 -0.517 0.000 2.265 237 D HA -0.191 4.452 4.640 0.004 0.000 0.208 237 D C 0.886 177.066 176.300 -0.200 0.000 0.977 237 D CA 1.044 54.879 54.000 -0.276 0.000 0.871 237 D CB -0.506 40.187 40.800 -0.179 0.000 0.925 237 D HN 0.284 nan 8.370 nan 0.000 0.485 238 K N -0.256 120.000 120.400 -0.239 0.000 2.681 238 K HA 0.120 4.443 4.320 0.004 0.000 0.211 238 K C -0.528 176.156 176.600 0.140 0.000 1.075 238 K CA -0.516 55.743 56.287 -0.047 0.000 1.141 238 K CB 0.343 32.846 32.500 0.006 0.000 0.896 238 K HN 0.069 nan 8.250 nan 0.000 0.470 239 W N 1.859 123.176 121.300 0.029 0.000 2.478 239 W HA 0.283 4.946 4.660 0.005 0.000 0.318 239 W C 0.390 176.928 176.519 0.032 0.000 1.062 239 W CA -0.917 56.452 57.345 0.039 0.000 1.210 239 W CB 1.128 30.605 29.460 0.029 0.000 1.325 239 W HN -0.033 nan 8.180 nan 0.000 0.496 240 T N -1.605 113.115 114.554 0.277 0.000 2.883 240 T HA 0.582 4.935 4.350 0.004 0.000 0.301 240 T C -0.673 174.104 174.700 0.128 0.000 1.158 240 T CA -0.881 61.321 62.100 0.169 0.000 1.007 240 T CB 1.582 70.525 68.868 0.124 0.000 1.186 240 T HN 0.034 nan 8.240 nan 0.000 0.499 241 V N 1.924 121.903 119.914 0.108 0.000 2.843 241 V HA 0.308 4.430 4.120 0.004 0.000 0.305 241 V C 0.387 176.525 176.094 0.073 0.000 1.065 241 V CA -0.071 62.282 62.300 0.088 0.000 1.116 241 V CB 1.012 32.899 31.823 0.106 0.000 0.968 241 V HN 0.967 nan 8.190 nan 0.000 0.487 242 Q N 7.305 127.137 119.800 0.052 0.000 2.430 242 Q HA 0.383 4.726 4.340 0.004 0.000 0.245 242 Q C -2.378 173.691 176.000 0.115 0.000 1.021 242 Q CA -1.874 53.968 55.803 0.064 0.000 0.867 242 Q CB 1.312 30.061 28.738 0.019 0.000 1.210 242 Q HN 0.538 nan 8.270 nan 0.000 0.487 243 P HA 0.172 nan 4.420 nan 0.000 0.276 243 P C -0.432 176.964 177.300 0.159 0.000 1.261 243 P CA -0.374 62.807 63.100 0.135 0.000 0.800 243 P CB 1.119 32.876 31.700 0.095 0.000 1.066 244 I N 0.703 121.374 120.570 0.169 0.000 2.496 244 I HA 0.087 4.260 4.170 0.004 0.000 0.285 244 I C 0.497 176.674 176.117 0.100 0.000 1.080 244 I CA -0.190 61.216 61.300 0.176 0.000 1.404 244 I CB 0.820 38.941 38.000 0.202 0.000 1.403 244 I HN 0.110 nan 8.210 nan 0.000 0.539 245 V N 5.565 125.539 119.914 0.099 0.000 2.815 245 V HA 0.604 4.726 4.120 0.004 0.000 0.314 245 V C -0.406 175.730 176.094 0.070 0.000 1.064 245 V CA -0.981 61.361 62.300 0.070 0.000 0.952 245 V CB 1.821 33.686 31.823 0.070 0.000 1.020 245 V HN 0.442 nan 8.190 nan 0.000 0.439 246 L N 2.509 123.772 121.223 0.067 0.000 2.329 246 L HA 0.595 4.938 4.340 0.004 0.000 0.279 246 L C -2.339 174.611 176.870 0.133 0.000 1.014 246 L CA -1.662 53.237 54.840 0.098 0.000 0.814 246 L CB 1.932 44.039 42.059 0.080 0.000 1.257 246 L HN 0.483 nan 8.230 nan 0.000 0.424 247 P HA 0.114 nan 4.420 nan 0.000 0.268 247 P C -0.991 176.413 177.300 0.175 0.000 1.204 247 P CA -0.138 63.033 63.100 0.119 0.000 0.768 247 P CB 0.646 32.396 31.700 0.083 0.000 0.842 248 E N 2.393 122.616 120.200 0.037 0.000 2.158 248 E HA 0.422 4.774 4.350 0.004 0.000 0.271 248 E C -0.778 175.724 176.600 -0.163 0.000 0.911 248 E CA -0.753 55.685 56.400 0.064 0.000 0.767 248 E CB 0.672 30.407 29.700 0.059 0.000 1.120 248 E HN 0.327 nan 8.360 nan 0.000 0.405 249 K N 2.092 122.286 120.400 -0.343 0.000 2.536 249 K HA 0.387 4.710 4.320 0.004 0.000 0.269 249 K C -0.212 176.150 176.600 -0.397 0.000 0.965 249 K CA -0.866 55.119 56.287 -0.504 0.000 0.860 249 K CB 1.478 33.498 32.500 -0.801 0.000 1.423 249 K HN 0.248 nan 8.250 nan 0.000 0.438 250 D N 0.545 120.781 120.400 -0.274 0.000 2.088 250 D HA -0.069 4.573 4.640 0.004 0.000 0.191 250 D C -0.222 175.996 176.300 -0.138 0.000 0.992 250 D CA 1.626 55.539 54.000 -0.145 0.000 0.831 250 D CB 0.276 41.009 40.800 -0.111 0.000 0.973 250 D HN 0.461 nan 8.370 nan 0.000 0.447 251 S N -1.785 113.783 115.700 -0.221 0.000 2.566 251 S HA 0.528 5.001 4.470 0.004 0.000 0.298 251 S C -1.512 172.934 174.600 -0.256 0.000 1.083 251 S CA -0.691 57.442 58.200 -0.112 0.000 0.978 251 S CB 1.254 64.429 63.200 -0.042 0.000 1.073 251 S HN 0.196 nan 8.310 nan 0.000 0.491 252 W N 1.830 123.128 121.300 -0.003 0.000 2.411 252 W HA 0.434 5.097 4.660 0.004 0.000 0.317 252 W C 0.664 177.182 176.519 -0.002 0.000 1.030 252 W CA -0.631 56.712 57.345 -0.003 0.000 1.239 252 W CB 1.112 30.570 29.460 -0.004 0.000 1.304 252 W HN 0.687 nan 8.180 nan 0.000 0.437 253 T N -1.593 113.073 114.554 0.187 0.000 2.847 253 T HA 0.227 4.580 4.350 0.004 0.000 0.279 253 T C 0.975 175.755 174.700 0.134 0.000 0.984 253 T CA -0.676 61.496 62.100 0.121 0.000 0.988 253 T CB 1.206 70.113 68.868 0.064 0.000 1.040 253 T HN 0.197 nan 8.240 nan 0.000 0.528 254 V N 1.679 121.645 119.914 0.085 0.000 2.332 254 V HA -0.217 3.906 4.120 0.004 0.000 0.248 254 V C 2.898 179.036 176.094 0.074 0.000 1.055 254 V CA 2.384 64.724 62.300 0.068 0.000 1.038 254 V CB -1.240 30.609 31.823 0.044 0.000 0.651 254 V HN 1.024 nan 8.190 nan 0.000 0.450 255 N N -0.147 118.594 118.700 0.069 0.000 2.104 255 N HA -0.227 4.516 4.740 0.004 0.000 0.190 255 N C 1.534 177.103 175.510 0.098 0.000 1.024 255 N CA 1.688 54.777 53.050 0.065 0.000 0.853 255 N CB -0.072 38.442 38.487 0.045 0.000 1.008 255 N HN 0.494 nan 8.380 nan 0.000 0.424 256 D N 1.081 121.567 120.400 0.143 0.000 2.097 256 D HA -0.115 4.527 4.640 0.004 0.000 0.195 256 D C 2.090 178.550 176.300 0.268 0.000 0.989 256 D CA 0.826 54.968 54.000 0.237 0.000 0.827 256 D CB -0.267 40.754 40.800 0.368 0.000 0.966 256 D HN 0.433 nan 8.370 nan 0.000 0.456 257 I N 0.859 121.557 120.570 0.213 0.000 2.286 257 I HA -0.269 3.903 4.170 0.004 0.000 0.248 257 I C 2.501 178.650 176.117 0.054 0.000 1.115 257 I CA 1.006 62.355 61.300 0.081 0.000 1.392 257 I CB -0.282 37.732 38.000 0.022 0.000 1.065 257 I HN 0.003 nan 8.210 nan 0.000 0.418 258 Q N 0.900 120.743 119.800 0.070 0.000 2.046 258 Q HA -0.195 4.147 4.340 0.004 0.000 0.200 258 Q C 2.214 178.261 176.000 0.078 0.000 0.975 258 Q CA 1.405 57.243 55.803 0.058 0.000 0.836 258 Q CB -0.029 28.741 28.738 0.054 0.000 0.896 258 Q HN 0.456 nan 8.270 nan 0.000 0.428 259 K N 0.225 120.684 120.400 0.098 0.000 2.209 259 K HA -0.150 4.172 4.320 0.004 0.000 0.204 259 K C 2.003 178.677 176.600 0.124 0.000 1.048 259 K CA 0.601 56.959 56.287 0.119 0.000 0.940 259 K CB -0.072 32.496 32.500 0.113 0.000 0.729 259 K HN 0.084 nan 8.250 nan 0.000 0.451 260 L N 0.855 122.142 121.223 0.106 0.000 1.988 260 L HA -0.152 4.191 4.340 0.004 0.000 0.207 260 L C 2.101 178.976 176.870 0.009 0.000 1.071 260 L CA 1.448 56.324 54.840 0.060 0.000 0.744 260 L CB -0.472 41.590 42.059 0.005 0.000 0.893 260 L HN -0.141 nan 8.230 nan 0.000 0.433 261 V N 0.134 120.047 119.914 -0.003 0.000 2.380 261 V HA -0.276 3.847 4.120 0.004 0.000 0.251 261 V C 2.541 178.635 176.094 -0.000 0.000 1.063 261 V CA 1.873 64.162 62.300 -0.018 0.000 1.055 261 V CB -1.571 30.244 31.823 -0.013 0.000 0.657 261 V HN 0.666 nan 8.190 nan 0.000 0.455 262 G N -0.672 108.164 108.800 0.060 0.000 2.404 262 G HA2 -0.296 3.666 3.960 0.004 0.000 0.215 262 G HA3 -0.296 3.666 3.960 0.004 0.000 0.215 262 G C 1.632 176.540 174.900 0.014 0.000 1.174 262 G CA 1.059 46.239 45.100 0.133 0.000 0.780 262 G HN 0.500 nan 8.290 nan 0.000 0.537 263 K N -0.028 120.366 120.400 -0.011 0.000 2.001 263 K HA 0.080 4.402 4.320 0.004 0.000 0.208 263 K C 2.562 179.015 176.600 -0.245 0.000 1.048 263 K CA 0.804 56.901 56.287 -0.317 0.000 0.932 263 K CB -0.338 32.123 32.500 -0.064 0.000 0.715 263 K HN 0.291 nan 8.250 nan 0.000 0.437 264 L N 1.207 122.359 121.223 -0.119 0.000 2.013 264 L HA -0.282 4.060 4.340 0.004 0.000 0.212 264 L C 2.444 179.226 176.870 -0.146 0.000 1.073 264 L CA 1.827 56.599 54.840 -0.114 0.000 0.753 264 L CB -0.813 41.188 42.059 -0.097 0.000 0.890 264 L HN 0.424 nan 8.230 nan 0.000 0.432 265 N N -0.409 118.209 118.700 -0.137 0.000 2.104 265 N HA -0.286 4.456 4.740 0.004 0.000 0.190 265 N C 1.690 177.084 175.510 -0.194 0.000 1.024 265 N CA 1.726 54.697 53.050 -0.132 0.000 0.853 265 N CB -0.367 38.078 38.487 -0.070 0.000 1.008 265 N HN 0.424 nan 8.380 nan 0.000 0.424 266 W N 1.039 121.975 121.300 -0.607 0.000 2.354 266 W HA 0.028 4.691 4.660 0.005 0.000 0.315 266 W C 2.268 178.433 176.519 -0.590 0.000 1.206 266 W CA 2.260 59.125 57.345 -0.800 0.000 1.290 266 W CB -0.895 27.547 29.460 -1.696 0.000 1.152 266 W HN 0.127 nan 8.180 nan 0.000 0.489 267 A N 0.533 123.081 122.820 -0.453 0.000 2.024 267 A HA -0.230 4.092 4.320 0.004 0.000 0.220 267 A C 2.097 179.442 177.584 -0.400 0.000 1.164 267 A CA 2.552 54.221 52.037 -0.612 0.000 0.643 267 A CB -1.545 17.312 19.000 -0.238 0.000 0.806 267 A HN 0.499 nan 8.150 nan 0.000 0.451 268 S N 0.479 115.999 115.700 -0.300 0.000 2.442 268 S HA -0.254 4.219 4.470 0.004 0.000 0.236 268 S C 1.913 176.351 174.600 -0.271 0.000 1.007 268 S CA 1.197 59.271 58.200 -0.211 0.000 0.965 268 S CB -0.607 62.497 63.200 -0.160 0.000 0.773 268 S HN 0.851 nan 8.310 nan 0.000 0.504 269 Q N 0.662 120.204 119.800 -0.430 0.000 2.297 269 Q HA 0.067 4.410 4.340 0.004 0.000 0.204 269 Q C 1.995 177.705 176.000 -0.482 0.000 0.962 269 Q CA 1.089 56.614 55.803 -0.463 0.000 0.879 269 Q CB -0.478 27.874 28.738 -0.643 0.000 0.947 269 Q HN 0.647 nan 8.270 nan 0.000 0.462 270 I N -0.789 119.445 120.570 -0.561 0.000 2.628 270 I HA -0.028 4.145 4.170 0.004 0.000 0.255 270 I C 0.150 175.978 176.117 -0.481 0.000 1.119 270 I CA 0.386 61.362 61.300 -0.539 0.000 1.448 270 I CB 0.401 37.992 38.000 -0.682 0.000 1.133 270 I HN 0.034 nan 8.210 nan 0.000 0.438 271 Y N 1.863 121.993 120.300 -0.282 0.000 2.447 271 Y HA 0.297 4.849 4.550 0.004 0.000 0.325 271 Y C -1.722 174.064 175.900 -0.191 0.000 0.976 271 Y CA -2.324 55.650 58.100 -0.210 0.000 1.280 271 Y CB 0.506 38.843 38.460 -0.204 0.000 1.104 271 Y HN -0.066 nan 8.280 nan 0.000 0.486 272 P HA -0.098 nan 4.420 nan 0.000 0.226 272 P C 1.395 178.670 177.300 -0.042 0.000 1.153 272 P CA 1.117 64.185 63.100 -0.054 0.000 0.777 272 P CB 0.332 31.998 31.700 -0.056 0.000 0.794 273 G N 0.237 109.022 108.800 -0.026 0.000 2.625 273 G HA2 -0.072 3.891 3.960 0.004 0.000 0.214 273 G HA3 -0.072 3.891 3.960 0.004 0.000 0.214 273 G C 0.792 175.654 174.900 -0.064 0.000 1.132 273 G CA -0.182 44.892 45.100 -0.042 0.000 0.782 273 G HN 0.271 nan 8.290 nan 0.000 0.538 274 I N 1.472 121.997 120.570 -0.073 0.000 2.421 274 I HA 0.140 4.312 4.170 0.004 0.000 0.291 274 I C 0.075 176.141 176.117 -0.085 0.000 1.089 274 I CA 0.170 61.413 61.300 -0.095 0.000 1.354 274 I CB 0.723 38.655 38.000 -0.114 0.000 1.413 274 I HN -0.041 nan 8.210 nan 0.000 0.513 275 K N 5.305 125.656 120.400 -0.082 0.000 2.156 275 K HA 0.485 4.807 4.320 0.004 0.000 0.254 275 K C 0.036 176.588 176.600 -0.080 0.000 0.950 275 K CA -0.664 55.579 56.287 -0.073 0.000 0.849 275 K CB 2.924 35.386 32.500 -0.063 0.000 1.100 275 K HN 0.314 nan 8.250 nan 0.000 0.434 276 V N 2.060 121.931 119.914 -0.073 0.000 3.398 276 V HA 0.039 4.162 4.120 0.004 0.000 0.298 276 V C 1.834 177.888 176.094 -0.066 0.000 1.496 276 V CA 0.015 62.270 62.300 -0.076 0.000 1.044 276 V CB 0.091 31.872 31.823 -0.070 0.000 0.880 276 V HN 0.732 nan 8.190 nan 0.000 0.443 277 R N 0.604 121.070 120.500 -0.058 0.000 2.133 277 R HA -0.242 4.100 4.340 0.004 0.000 0.245 277 R C 2.276 178.545 176.300 -0.052 0.000 1.137 277 R CA 2.239 58.310 56.100 -0.049 0.000 0.947 277 R CB 0.031 30.305 30.300 -0.043 0.000 0.865 277 R HN 0.439 nan 8.270 nan 0.000 0.437 278 Q N 0.006 119.769 119.800 -0.061 0.000 2.172 278 Q HA -0.107 4.235 4.340 0.004 0.000 0.200 278 Q C 2.286 178.240 176.000 -0.077 0.000 0.964 278 Q CA 1.089 56.853 55.803 -0.065 0.000 0.855 278 Q CB -0.088 28.608 28.738 -0.070 0.000 0.918 278 Q HN 0.423 nan 8.270 nan 0.000 0.444 279 L N -0.450 120.716 121.223 -0.094 0.000 2.056 279 L HA -0.177 4.166 4.340 0.004 0.000 0.207 279 L C 2.616 179.439 176.870 -0.078 0.000 1.078 279 L CA 0.778 55.551 54.840 -0.112 0.000 0.749 279 L CB -0.425 41.551 42.059 -0.138 0.000 0.901 279 L HN 0.226 nan 8.230 nan 0.000 0.433 280 C N 0.012 119.276 119.300 -0.060 0.000 2.425 280 C HA -0.162 4.301 4.460 0.004 0.000 0.277 280 C C 2.767 177.737 174.990 -0.033 0.000 1.280 280 C CA 0.809 59.803 59.018 -0.040 0.000 1.744 280 C CB -0.652 27.069 27.740 -0.033 0.000 1.989 280 C HN 0.405 nan 8.230 nan 0.000 0.491 281 K N 0.377 120.755 120.400 -0.038 0.000 2.211 281 K HA -0.096 4.226 4.320 0.004 0.000 0.204 281 K C 1.485 178.068 176.600 -0.028 0.000 1.047 281 K CA 1.108 57.377 56.287 -0.031 0.000 0.935 281 K CB -0.201 32.280 32.500 -0.033 0.000 0.728 281 K HN 0.547 nan 8.250 nan 0.000 0.452 282 L N 0.360 121.561 121.223 -0.036 0.000 2.552 282 L HA -0.070 4.273 4.340 0.004 0.000 0.227 282 L C 1.537 178.397 176.870 -0.016 0.000 1.146 282 L CA 0.007 54.829 54.840 -0.029 0.000 0.858 282 L CB -0.062 41.970 42.059 -0.045 0.000 0.969 282 L HN 0.075 nan 8.230 nan 0.000 0.451 283 L N -0.546 120.667 121.223 -0.016 0.000 2.477 283 L HA 0.136 4.478 4.340 0.004 0.000 0.220 283 L C 1.395 178.264 176.870 -0.002 0.000 1.106 283 L CA 0.644 55.481 54.840 -0.005 0.000 0.851 283 L CB -0.517 41.539 42.059 -0.005 0.000 0.994 283 L HN 0.101 nan 8.230 nan 0.000 0.462 284 R N -0.160 120.337 120.500 -0.005 0.000 2.802 284 R HA 0.308 4.650 4.340 0.004 0.000 0.264 284 R C 0.619 176.920 176.300 0.001 0.000 0.996 284 R CA 0.964 57.062 56.100 -0.003 0.000 1.123 284 R CB -0.348 29.949 30.300 -0.005 0.000 0.996 284 R HN 0.317 nan 8.270 nan 0.000 0.444 285 G N 0.277 109.078 108.800 0.002 0.000 2.730 285 G HA2 -0.213 3.750 3.960 0.004 0.000 0.686 285 G HA3 -0.213 3.750 3.960 0.004 0.000 0.686 285 G C -0.512 174.392 174.900 0.006 0.000 1.343 285 G CA -0.416 44.686 45.100 0.003 0.000 0.826 285 G HN 0.601 nan 8.290 nan 0.000 0.582 286 T N 0.657 115.215 114.554 0.006 0.000 3.281 286 T HA 0.562 4.915 4.350 0.004 0.000 0.359 286 T C 0.391 175.096 174.700 0.008 0.000 1.459 286 T CA -0.609 61.495 62.100 0.007 0.000 1.114 286 T CB 0.732 69.604 68.868 0.007 0.000 1.162 286 T HN 0.646 nan 8.240 nan 0.000 0.665 287 K N 1.544 121.950 120.400 0.010 0.000 2.098 287 K HA 0.647 4.970 4.320 0.004 0.000 0.257 287 K C 0.496 177.104 176.600 0.013 0.000 0.999 287 K CA -0.765 55.529 56.287 0.012 0.000 0.924 287 K CB 1.161 33.670 32.500 0.014 0.000 1.028 287 K HN 0.588 nan 8.250 nan 0.000 0.466 288 A N 1.798 124.626 122.820 0.013 0.000 2.462 288 A HA 0.004 4.327 4.320 0.004 0.000 0.243 288 A C 1.170 178.764 177.584 0.017 0.000 1.076 288 A CA -0.313 51.732 52.037 0.013 0.000 0.773 288 A CB 0.074 19.081 19.000 0.011 0.000 1.010 288 A HN 0.658 nan 8.150 nan 0.000 0.493 289 L N 2.418 123.651 121.223 0.017 0.000 2.189 289 L HA -0.143 4.199 4.340 0.004 0.000 0.214 289 L C 2.607 179.491 176.870 0.024 0.000 1.097 289 L CA 2.805 57.658 54.840 0.021 0.000 0.764 289 L CB -0.662 41.407 42.059 0.017 0.000 0.900 289 L HN 0.923 nan 8.230 nan 0.000 0.436 290 T N -4.560 110.006 114.554 0.019 0.000 3.086 290 T HA 0.047 4.400 4.350 0.004 0.000 0.250 290 T C 0.802 175.515 174.700 0.022 0.000 1.074 290 T CA -0.388 61.723 62.100 0.018 0.000 0.988 290 T CB -0.295 68.579 68.868 0.010 0.000 0.988 290 T HN 0.266 nan 8.240 nan 0.000 0.530 291 E N 1.840 122.055 120.200 0.025 0.000 2.415 291 E HA 0.232 4.585 4.350 0.004 0.000 0.260 291 E C -0.528 176.096 176.600 0.040 0.000 1.016 291 E CA -0.353 56.063 56.400 0.027 0.000 0.924 291 E CB 0.575 30.289 29.700 0.024 0.000 0.961 291 E HN 0.123 nan 8.360 nan 0.000 0.459 292 V N 6.267 126.205 119.914 0.039 0.000 2.637 292 V HA 0.033 4.155 4.120 0.004 0.000 0.296 292 V C 0.404 176.536 176.094 0.064 0.000 1.046 292 V CA 0.116 62.450 62.300 0.057 0.000 1.066 292 V CB 0.856 32.706 31.823 0.044 0.000 0.968 292 V HN 0.587 nan 8.190 nan 0.000 0.483 293 I N 5.995 126.621 120.570 0.094 0.000 2.464 293 I HA 0.343 4.516 4.170 0.004 0.000 0.277 293 I C -2.481 173.687 176.117 0.085 0.000 1.040 293 I CA -2.037 59.308 61.300 0.074 0.000 1.153 293 I CB 1.330 39.365 38.000 0.059 0.000 1.274 293 I HN 0.429 nan 8.210 nan 0.000 0.469 294 P HA 0.140 nan 4.420 nan 0.000 0.267 294 P C -0.482 176.836 177.300 0.030 0.000 1.205 294 P CA -0.239 62.899 63.100 0.063 0.000 0.765 294 P CB 0.507 32.233 31.700 0.043 0.000 0.828 295 L N 2.787 124.021 121.223 0.018 0.000 2.417 295 L HA 0.285 4.628 4.340 0.004 0.000 0.268 295 L C 1.520 178.372 176.870 -0.030 0.000 1.158 295 L CA 0.255 55.070 54.840 -0.042 0.000 0.819 295 L CB -0.455 41.543 42.059 -0.103 0.000 1.112 295 L HN 0.410 nan 8.230 nan 0.000 0.458 296 T N -1.578 112.951 114.554 -0.042 0.000 2.753 296 T HA 0.157 4.509 4.350 0.004 0.000 0.309 296 T C 0.918 175.597 174.700 -0.035 0.000 1.043 296 T CA -0.367 61.714 62.100 -0.032 0.000 0.964 296 T CB 0.567 69.415 68.868 -0.033 0.000 1.206 296 T HN 0.514 nan 8.240 nan 0.000 0.528 297 E N 0.109 120.292 120.200 -0.029 0.000 2.158 297 E HA 0.043 4.396 4.350 0.004 0.000 0.191 297 E C 2.190 178.768 176.600 -0.037 0.000 0.982 297 E CA 0.855 57.238 56.400 -0.027 0.000 0.823 297 E CB -0.262 29.427 29.700 -0.020 0.000 0.766 297 E HN 0.730 nan 8.360 nan 0.000 0.468 298 E N -0.068 120.108 120.200 -0.041 0.000 2.072 298 E HA -0.004 4.349 4.350 0.004 0.000 0.190 298 E C 1.866 178.427 176.600 -0.065 0.000 0.982 298 E CA 1.079 57.451 56.400 -0.047 0.000 0.803 298 E CB -0.220 29.455 29.700 -0.042 0.000 0.755 298 E HN 0.251 nan 8.360 nan 0.000 0.453 299 A N 1.208 123.981 122.820 -0.077 0.000 1.902 299 A HA -0.212 4.111 4.320 0.004 0.000 0.217 299 A C 2.069 179.577 177.584 -0.128 0.000 1.181 299 A CA 1.340 53.310 52.037 -0.112 0.000 0.623 299 A CB -0.386 18.537 19.000 -0.128 0.000 0.818 299 A HN 0.064 nan 8.150 nan 0.000 0.443 300 E N -0.373 119.765 120.200 -0.104 0.000 2.038 300 E HA -0.208 4.144 4.350 0.004 0.000 0.195 300 E C 2.021 178.576 176.600 -0.074 0.000 1.000 300 E CA 1.551 57.897 56.400 -0.090 0.000 0.803 300 E CB -0.529 29.141 29.700 -0.050 0.000 0.750 300 E HN 0.519 nan 8.360 nan 0.000 0.448 301 L N 1.602 122.789 121.223 -0.060 0.000 2.046 301 L HA -0.159 4.183 4.340 0.004 0.000 0.208 301 L C 2.248 179.079 176.870 -0.065 0.000 1.077 301 L CA 2.123 56.932 54.840 -0.052 0.000 0.747 301 L CB -0.589 41.445 42.059 -0.042 0.000 0.896 301 L HN 0.117 nan 8.230 nan 0.000 0.432 302 E N -0.427 119.727 120.200 -0.077 0.000 2.070 302 E HA -0.280 4.072 4.350 0.004 0.000 0.197 302 E C 2.325 178.864 176.600 -0.102 0.000 1.004 302 E CA 1.871 58.219 56.400 -0.087 0.000 0.805 302 E CB -0.348 29.295 29.700 -0.095 0.000 0.744 302 E HN 0.618 nan 8.360 nan 0.000 0.451 303 L N 0.184 121.333 121.223 -0.123 0.000 2.042 303 L HA -0.214 4.129 4.340 0.004 0.000 0.210 303 L C 2.511 179.325 176.870 -0.092 0.000 1.076 303 L CA 1.362 56.121 54.840 -0.135 0.000 0.749 303 L CB -0.405 41.543 42.059 -0.186 0.000 0.893 303 L HN 0.257 nan 8.230 nan 0.000 0.432 304 A N -0.401 122.375 122.820 -0.072 0.000 1.883 304 A HA -0.274 4.049 4.320 0.004 0.000 0.217 304 A C 2.059 179.607 177.584 -0.059 0.000 1.186 304 A CA 1.977 53.983 52.037 -0.050 0.000 0.624 304 A CB -0.550 18.426 19.000 -0.039 0.000 0.822 304 A HN 0.547 nan 8.150 nan 0.000 0.444 305 E N -0.341 119.819 120.200 -0.068 0.000 2.072 305 E HA -0.177 4.175 4.350 0.004 0.000 0.191 305 E C 1.898 178.437 176.600 -0.101 0.000 0.985 305 E CA 1.069 57.425 56.400 -0.074 0.000 0.801 305 E CB -0.217 29.441 29.700 -0.070 0.000 0.750 305 E HN 0.558 nan 8.360 nan 0.000 0.452 306 N N 0.920 119.553 118.700 -0.111 0.000 2.043 306 N HA -0.182 4.560 4.740 0.004 0.000 0.193 306 N C 1.730 177.147 175.510 -0.155 0.000 1.037 306 N CA 0.970 53.935 53.050 -0.142 0.000 0.851 306 N CB -0.377 38.032 38.487 -0.129 0.000 1.027 306 N HN 0.086 nan 8.380 nan 0.000 0.422 307 R N 0.856 121.291 120.500 -0.108 0.000 2.091 307 R HA -0.094 4.248 4.340 0.004 0.000 0.238 307 R C 1.734 177.973 176.300 -0.102 0.000 1.136 307 R CA 1.116 57.164 56.100 -0.087 0.000 0.959 307 R CB 0.055 30.329 30.300 -0.042 0.000 0.856 307 R HN 0.215 nan 8.270 nan 0.000 0.437 308 E N 0.539 120.683 120.200 -0.094 0.000 2.058 308 E HA -0.203 4.149 4.350 0.004 0.000 0.194 308 E C 2.032 178.553 176.600 -0.132 0.000 0.997 308 E CA 1.239 57.587 56.400 -0.086 0.000 0.801 308 E CB -0.248 29.413 29.700 -0.067 0.000 0.746 308 E HN 0.364 nan 8.360 nan 0.000 0.450 309 I N 0.879 121.335 120.570 -0.189 0.000 2.151 309 I HA -0.295 3.878 4.170 0.004 0.000 0.243 309 I C 2.128 177.953 176.117 -0.486 0.000 1.080 309 I CA 1.061 62.183 61.300 -0.297 0.000 1.339 309 I CB -0.212 37.590 38.000 -0.330 0.000 1.039 309 I HN 0.040 nan 8.210 nan 0.000 0.409 310 L N 0.271 121.196 121.223 -0.497 0.000 2.650 310 L HA -0.066 4.277 4.340 0.004 0.000 0.235 310 L C 1.891 178.638 176.870 -0.206 0.000 1.149 310 L CA 0.458 54.994 54.840 -0.506 0.000 0.887 310 L CB -0.583 41.270 42.059 -0.343 0.000 1.021 310 L HN 0.158 nan 8.230 nan 0.000 0.441 311 K N 0.225 120.542 120.400 -0.138 0.000 2.504 311 K HA 0.039 4.361 4.320 0.004 0.000 0.195 311 K C 0.181 176.788 176.600 0.013 0.000 1.036 311 K CA 0.579 56.841 56.287 -0.041 0.000 0.984 311 K CB 0.279 32.762 32.500 -0.027 0.000 0.788 311 K HN 0.337 nan 8.250 nan 0.000 0.488 312 E N -0.850 119.368 120.200 0.029 0.000 2.430 312 E HA 0.243 4.596 4.350 0.004 0.000 0.279 312 E C -2.814 173.907 176.600 0.203 0.000 1.003 312 E CA -2.247 54.220 56.400 0.111 0.000 0.801 312 E CB 2.133 31.906 29.700 0.122 0.000 1.313 312 E HN -0.226 nan 8.360 nan 0.000 0.459 313 P HA -0.019 nan 4.420 nan 0.000 0.265 313 P C -0.673 176.740 177.300 0.189 0.000 1.193 313 P CA -0.129 63.089 63.100 0.196 0.000 0.765 313 P CB 0.461 32.255 31.700 0.157 0.000 0.823 314 V N 4.903 124.824 119.914 0.011 0.000 2.814 314 V HA -0.110 4.013 4.120 0.004 0.000 0.307 314 V C 0.564 176.694 176.094 0.060 0.000 1.089 314 V CA 0.512 62.707 62.300 -0.175 0.000 1.212 314 V CB -0.353 31.119 31.823 -0.585 0.000 0.912 314 V HN 0.528 nan 8.190 nan 0.000 0.497 315 H N 4.358 123.431 119.070 0.005 0.000 2.603 315 H HA 0.478 5.037 4.556 0.004 0.000 0.370 315 H C 1.297 176.639 175.328 0.022 0.000 1.225 315 H CA -0.036 56.032 56.048 0.032 0.000 1.410 315 H CB 0.973 30.761 29.762 0.043 0.000 1.495 315 H HN 1.021 nan 8.280 nan 0.000 0.602 316 G N 0.225 109.139 108.800 0.189 0.000 2.420 316 G HA2 -0.349 3.614 3.960 0.004 0.000 0.221 316 G HA3 -0.349 3.614 3.960 0.004 0.000 0.221 316 G C 0.383 175.401 174.900 0.197 0.000 1.117 316 G CA 0.085 45.289 45.100 0.173 0.000 0.657 316 G HN 0.801 nan 8.290 nan 0.000 0.512 317 V N 0.620 120.571 119.914 0.062 0.000 2.617 317 V HA 0.553 4.675 4.120 0.004 0.000 0.304 317 V C 0.012 176.109 176.094 0.003 0.000 1.040 317 V CA 0.143 62.385 62.300 -0.097 0.000 1.149 317 V CB -0.244 31.526 31.823 -0.087 0.000 0.914 317 V HN 1.508 nan 8.190 nan 0.000 0.487 318 Y N 2.679 123.025 120.300 0.077 0.000 2.562 318 Y HA 0.684 5.237 4.550 0.004 0.000 0.345 318 Y C -0.846 175.132 175.900 0.129 0.000 1.045 318 Y CA -2.268 55.898 58.100 0.110 0.000 1.028 318 Y CB 1.138 39.640 38.460 0.070 0.000 1.297 318 Y HN 0.711 nan 8.280 nan 0.000 0.463 319 Y N 2.519 122.904 120.300 0.143 0.000 2.336 319 Y HA 0.388 4.940 4.550 0.004 0.000 0.335 319 Y C -0.579 175.391 175.900 0.118 0.000 1.046 319 Y CA -0.711 57.398 58.100 0.015 0.000 1.198 319 Y CB 0.821 39.286 38.460 0.008 0.000 1.182 319 Y HN 0.782 nan 8.280 nan 0.000 0.502 320 D N 8.646 128.787 120.400 -0.431 0.000 2.412 320 D HA 0.288 4.931 4.640 0.004 0.000 0.224 320 D C -2.162 173.591 176.300 -0.911 0.000 1.093 320 D CA -2.634 51.115 54.000 -0.418 0.000 0.850 320 D CB 1.843 42.557 40.800 -0.144 0.000 1.046 320 D HN 0.375 nan 8.370 nan 0.000 0.507 321 P HA -0.110 nan 4.420 nan 0.000 0.223 321 P C 1.072 178.195 177.300 -0.294 0.000 1.144 321 P CA 0.833 63.550 63.100 -0.638 0.000 0.783 321 P CB 0.196 31.761 31.700 -0.225 0.000 0.771 322 S N -2.923 112.635 115.700 -0.238 0.000 2.603 322 S HA 0.083 4.555 4.470 0.004 0.000 0.220 322 S C 0.895 175.416 174.600 -0.131 0.000 0.967 322 S CA 0.256 58.374 58.200 -0.136 0.000 0.920 322 S CB -0.451 62.691 63.200 -0.097 0.000 0.773 322 S HN -0.105 nan 8.310 nan 0.000 0.529 323 K N 1.712 122.002 120.400 -0.183 0.000 2.258 323 K HA 0.485 4.807 4.320 0.004 0.000 0.236 323 K C -0.874 175.645 176.600 -0.136 0.000 1.008 323 K CA -0.830 55.370 56.287 -0.145 0.000 0.869 323 K CB 0.461 32.873 32.500 -0.147 0.000 1.171 323 K HN 0.116 nan 8.250 nan 0.000 0.447 324 D N 1.009 121.332 120.400 -0.129 0.000 2.341 324 D HA 0.106 4.748 4.640 0.004 0.000 0.245 324 D C -0.220 175.954 176.300 -0.210 0.000 1.106 324 D CA -0.330 53.583 54.000 -0.147 0.000 0.905 324 D CB 0.767 41.480 40.800 -0.145 0.000 1.202 324 D HN -0.019 nan 8.370 nan 0.000 0.426 325 L N 2.773 123.845 121.223 -0.252 0.000 2.257 325 L HA 0.366 4.708 4.340 0.004 0.000 0.290 325 L C -0.148 176.447 176.870 -0.460 0.000 1.044 325 L CA -0.288 54.321 54.840 -0.386 0.000 0.810 325 L CB 0.567 42.381 42.059 -0.408 0.000 1.193 325 L HN 0.259 nan 8.230 nan 0.000 0.425 326 I N 3.556 123.755 120.570 -0.618 0.000 2.404 326 I HA 0.611 4.784 4.170 0.004 0.000 0.293 326 I C -0.021 175.649 176.117 -0.745 0.000 0.992 326 I CA -0.350 60.533 61.300 -0.695 0.000 1.149 326 I CB 1.837 39.335 38.000 -0.837 0.000 1.315 326 I HN 0.680 nan 8.210 nan 0.000 0.446 327 A N 6.073 128.523 122.820 -0.617 0.000 2.330 327 A HA 0.679 5.001 4.320 0.004 0.000 0.313 327 A C -0.682 176.764 177.584 -0.229 0.000 1.124 327 A CA -0.522 51.216 52.037 -0.498 0.000 0.774 327 A CB 0.756 19.213 19.000 -0.905 0.000 1.198 327 A HN 0.713 nan 8.150 nan 0.000 0.465 328 E N 1.823 122.015 120.200 -0.012 0.000 2.199 328 E HA 0.597 4.950 4.350 0.004 0.000 0.269 328 E C -1.117 175.576 176.600 0.154 0.000 0.899 328 E CA -0.437 56.021 56.400 0.096 0.000 0.772 328 E CB 2.179 31.976 29.700 0.162 0.000 1.155 328 E HN 0.648 nan 8.360 nan 0.000 0.408 329 I N 1.846 122.519 120.570 0.172 0.000 2.603 329 I HA 0.306 4.479 4.170 0.004 0.000 0.300 329 I C -0.704 175.564 176.117 0.251 0.000 1.017 329 I CA -0.955 60.489 61.300 0.241 0.000 1.098 329 I CB 1.831 39.961 38.000 0.217 0.000 1.279 329 I HN 0.318 nan 8.210 nan 0.000 0.437 330 Q N 3.736 123.716 119.800 0.299 0.000 2.323 330 Q HA 0.368 4.710 4.340 0.004 0.000 0.271 330 Q C -0.896 175.232 176.000 0.214 0.000 1.048 330 Q CA -0.803 55.137 55.803 0.228 0.000 0.792 330 Q CB 2.618 31.438 28.738 0.137 0.000 1.280 330 Q HN 0.349 nan 8.270 nan 0.000 0.441 331 K N 2.440 122.859 120.400 0.032 0.000 2.316 331 K HA 0.107 4.430 4.320 0.004 0.000 0.289 331 K C 0.028 176.434 176.600 -0.322 0.000 1.070 331 K CA 0.001 55.986 56.287 -0.503 0.000 0.928 331 K CB 0.618 32.830 32.500 -0.479 0.000 1.039 331 K HN 0.589 nan 8.250 nan 0.000 0.480 332 Q N 2.176 121.750 119.800 -0.376 0.000 2.050 332 Q HA 0.287 4.629 4.340 0.004 0.000 0.200 332 Q C 0.705 176.561 176.000 -0.239 0.000 0.988 332 Q CA 0.864 56.546 55.803 -0.201 0.000 0.845 332 Q CB 0.219 28.883 28.738 -0.123 0.000 0.917 332 Q HN 0.873 nan 8.270 nan 0.000 0.481 333 G N -1.240 107.398 108.800 -0.271 0.000 2.322 333 G HA2 0.227 4.190 3.960 0.004 0.000 0.295 333 G HA3 0.227 4.190 3.960 0.004 0.000 0.295 333 G C -1.430 173.370 174.900 -0.166 0.000 1.369 333 G CA -0.551 44.421 45.100 -0.212 0.000 0.821 333 G HN 0.081 nan 8.290 nan 0.000 0.536 334 Q N -1.491 118.244 119.800 -0.109 0.000 2.437 334 Q HA -0.207 4.135 4.340 0.004 0.000 0.274 334 Q C 1.368 177.342 176.000 -0.042 0.000 1.165 334 Q CA 2.390 58.157 55.803 -0.061 0.000 0.925 334 Q CB -1.997 26.715 28.738 -0.044 0.000 1.327 334 Q HN 2.863 nan 8.270 nan 0.000 0.505 335 G N -0.836 107.929 108.800 -0.058 0.000 2.149 335 G HA2 -0.289 3.674 3.960 0.004 0.000 0.235 335 G HA3 -0.289 3.674 3.960 0.004 0.000 0.235 335 G C -0.163 174.778 174.900 0.070 0.000 1.018 335 G CA 0.421 45.554 45.100 0.054 0.000 0.728 335 G HN 0.400 nan 8.290 nan 0.000 0.508 336 Q N -1.531 118.177 119.800 -0.153 0.000 2.365 336 Q HA 0.731 5.074 4.340 0.004 0.000 0.269 336 Q C -0.849 174.955 176.000 -0.326 0.000 1.061 336 Q CA -0.798 54.968 55.803 -0.063 0.000 0.816 336 Q CB 1.676 30.395 28.738 -0.031 0.000 1.325 336 Q HN 0.363 nan 8.270 nan 0.000 0.446 337 W N 0.367 121.784 121.300 0.195 0.000 3.032 337 W HA 0.556 5.218 4.660 0.004 0.000 0.335 337 W C -0.654 175.989 176.519 0.208 0.000 1.154 337 W CA -0.618 56.849 57.345 0.203 0.000 1.204 337 W CB 1.751 31.364 29.460 0.254 0.000 1.416 337 W HN 0.522 nan 8.180 nan 0.000 0.521 338 T N -0.423 114.350 114.554 0.365 0.000 2.908 338 T HA 0.823 5.175 4.350 0.004 0.000 0.290 338 T C -1.292 173.552 174.700 0.240 0.000 1.034 338 T CA -0.770 61.454 62.100 0.207 0.000 1.010 338 T CB 1.852 70.771 68.868 0.085 0.000 1.068 338 T HN 0.497 nan 8.240 nan 0.000 0.481 339 Y N -0.576 119.754 120.300 0.049 0.000 2.544 339 Y HA 0.806 5.358 4.550 0.004 0.000 0.342 339 Y C -1.465 174.421 175.900 -0.023 0.000 1.062 339 Y CA -1.385 56.727 58.100 0.020 0.000 1.023 339 Y CB 1.471 39.980 38.460 0.082 0.000 1.308 339 Y HN 0.611 nan 8.280 nan 0.000 0.457 340 Q N 2.959 122.869 119.800 0.183 0.000 2.397 340 Q HA 0.706 5.048 4.340 0.004 0.000 0.275 340 Q C -1.476 174.652 176.000 0.212 0.000 1.090 340 Q CA -0.656 55.243 55.803 0.161 0.000 0.809 340 Q CB 3.300 32.115 28.738 0.129 0.000 1.362 340 Q HN 0.793 nan 8.270 nan 0.000 0.431 341 I N 3.167 123.840 120.570 0.171 0.000 2.410 341 I HA 0.522 4.694 4.170 0.004 0.000 0.286 341 I C -1.147 174.941 176.117 -0.049 0.000 1.009 341 I CA -0.937 60.337 61.300 -0.043 0.000 1.111 341 I CB 0.589 38.563 38.000 -0.042 0.000 1.262 341 I HN 0.662 nan 8.210 nan 0.000 0.443 342 Y N 3.341 123.536 120.300 -0.175 0.000 2.715 342 Y HA 0.537 5.089 4.550 0.004 0.000 0.331 342 Y C -0.044 175.728 175.900 -0.213 0.000 1.197 342 Y CA -0.899 57.093 58.100 -0.180 0.000 1.079 342 Y CB 1.084 39.471 38.460 -0.121 0.000 1.298 342 Y HN 0.403 nan 8.280 nan 0.000 0.477 343 Q N -0.321 119.446 119.800 -0.055 0.000 2.404 343 Q HA 0.265 4.608 4.340 0.004 0.000 0.262 343 Q C -0.647 175.381 176.000 0.046 0.000 0.846 343 Q CA 0.129 55.859 55.803 -0.122 0.000 0.978 343 Q CB 1.683 30.331 28.738 -0.150 0.000 1.156 343 Q HN 0.744 nan 8.270 nan 0.000 0.548 344 E N 1.317 121.604 120.200 0.145 0.000 2.248 344 E HA 0.318 4.670 4.350 0.004 0.000 0.267 344 E C -2.693 173.863 176.600 -0.073 0.000 0.877 344 E CA -2.609 53.819 56.400 0.046 0.000 0.759 344 E CB 2.268 31.929 29.700 -0.066 0.000 1.182 344 E HN -0.178 nan 8.360 nan 0.000 0.418 345 P HA -0.048 nan 4.420 nan 0.000 0.264 345 P C -0.565 176.285 177.300 -0.749 0.000 1.183 345 P CA 0.455 63.013 63.100 -0.903 0.000 0.763 345 P CB 0.125 31.259 31.700 -0.944 0.000 0.807 346 F N 0.093 119.813 119.950 -0.384 0.000 2.666 346 F HA -0.254 4.275 4.527 0.004 0.000 0.458 346 F C 0.581 176.234 175.800 -0.245 0.000 0.561 346 F CA 0.923 58.754 58.000 -0.282 0.000 1.129 346 F CB -2.066 36.773 39.000 -0.269 0.000 1.751 346 F HN 0.360 nan 8.300 nan 0.000 0.275 347 K N 1.738 122.093 120.400 -0.075 0.000 2.385 347 K HA 0.292 4.614 4.320 0.004 0.000 0.229 347 K C -0.178 176.414 176.600 -0.014 0.000 1.089 347 K CA -0.460 55.784 56.287 -0.072 0.000 1.060 347 K CB 0.287 32.724 32.500 -0.105 0.000 1.698 347 K HN 0.008 nan 8.250 nan 0.000 0.469 348 N N 2.197 120.909 118.700 0.020 0.000 2.497 348 N HA 0.101 4.843 4.740 0.004 0.000 0.271 348 N C 1.010 176.571 175.510 0.086 0.000 1.142 348 N CA -0.099 53.012 53.050 0.102 0.000 0.965 348 N CB 1.127 39.693 38.487 0.132 0.000 1.077 348 N HN 0.315 nan 8.380 nan 0.000 0.462 349 L N 0.996 122.272 121.223 0.088 0.000 2.162 349 L HA 0.098 4.440 4.340 0.004 0.000 0.205 349 L C 0.900 177.920 176.870 0.251 0.000 1.086 349 L CA 0.886 55.804 54.840 0.130 0.000 0.778 349 L CB 0.057 42.101 42.059 -0.025 0.000 0.928 349 L HN 0.516 nan 8.230 nan 0.000 0.446 350 K N -0.709 119.830 120.400 0.232 0.000 2.551 350 K HA 0.382 4.705 4.320 0.004 0.000 0.269 350 K C -1.151 175.541 176.600 0.154 0.000 0.949 350 K CA -0.560 55.869 56.287 0.237 0.000 0.849 350 K CB 2.020 34.731 32.500 0.353 0.000 1.411 350 K HN -0.068 nan 8.250 nan 0.000 0.432 351 T N -0.877 113.711 114.554 0.056 0.000 2.901 351 T HA 0.916 5.269 4.350 0.004 0.000 0.293 351 T C -0.054 174.441 174.700 -0.342 0.000 1.084 351 T CA -0.462 61.578 62.100 -0.099 0.000 1.008 351 T CB 1.918 70.801 68.868 0.026 0.000 1.170 351 T HN 0.799 nan 8.240 nan 0.000 0.509 352 G N -0.065 108.284 108.800 -0.752 0.000 2.554 352 G HA2 0.623 4.585 3.960 0.004 0.000 0.306 352 G HA3 0.623 4.585 3.960 0.004 0.000 0.306 352 G C -2.091 172.458 174.900 -0.584 0.000 1.320 352 G CA -0.946 43.660 45.100 -0.823 0.000 0.800 352 G HN 0.796 nan 8.290 nan 0.000 0.481 353 K N -1.431 118.856 120.400 -0.189 0.000 2.532 353 K HA 0.692 5.015 4.320 0.004 0.000 0.265 353 K C -2.355 174.456 176.600 0.352 0.000 0.948 353 K CA -0.832 55.525 56.287 0.116 0.000 0.842 353 K CB 2.189 34.740 32.500 0.085 0.000 1.392 353 K HN 0.697 nan 8.250 nan 0.000 0.436 354 Y N 1.175 121.660 120.300 0.309 0.000 2.396 354 Y HA 0.703 5.255 4.550 0.004 0.000 0.332 354 Y C -1.861 174.241 175.900 0.335 0.000 1.034 354 Y CA -0.527 57.759 58.100 0.309 0.000 1.057 354 Y CB 1.988 40.632 38.460 0.305 0.000 1.220 354 Y HN 0.625 nan 8.280 nan 0.000 0.440 355 A N 7.497 130.113 122.820 -0.340 0.000 2.357 355 A HA 0.685 5.008 4.320 0.004 0.000 0.295 355 A C -0.553 176.839 177.584 -0.319 0.000 1.121 355 A CA -0.673 51.274 52.037 -0.151 0.000 0.742 355 A CB 0.780 19.750 19.000 -0.050 0.000 1.181 355 A HN 1.059 nan 8.150 nan 0.000 0.454 363 N N -1.305 117.358 118.700 -0.062 0.000 2.647 363 N HA 0.551 5.294 4.740 0.004 0.000 0.266 363 N C -0.172 175.342 175.510 0.007 0.000 1.373 363 N CA -0.854 52.172 53.050 -0.040 0.000 0.807 363 N CB 0.877 39.306 38.487 -0.098 0.000 1.513 363 N HN 0.414 nan 8.380 nan 0.000 0.505 364 D N -0.200 120.253 120.400 0.087 0.000 2.133 364 D HA -0.127 4.515 4.640 0.004 0.000 0.195 364 D C 1.640 178.019 176.300 0.131 0.000 0.997 364 D CA 1.192 55.332 54.000 0.235 0.000 0.840 364 D CB -0.154 40.803 40.800 0.262 0.000 0.947 364 D HN 0.371 nan 8.370 nan 0.000 0.452 365 V N 0.627 120.563 119.914 0.036 0.000 2.307 365 V HA -0.218 3.904 4.120 0.004 0.000 0.245 365 V C 2.411 178.426 176.094 -0.131 0.000 1.045 365 V CA 1.598 63.923 62.300 0.042 0.000 1.024 365 V CB -0.427 31.449 31.823 0.088 0.000 0.651 365 V HN 0.185 nan 8.190 nan 0.000 0.449 366 K N -0.156 119.985 120.400 -0.433 0.000 2.063 366 K HA -0.259 4.064 4.320 0.004 0.000 0.208 366 K C 2.257 178.645 176.600 -0.354 0.000 1.048 366 K CA 1.856 57.664 56.287 -0.798 0.000 0.928 366 K CB -0.144 31.707 32.500 -1.082 0.000 0.713 366 K HN 0.524 nan 8.250 nan 0.000 0.442 367 Q N 0.514 120.195 119.800 -0.198 0.000 2.050 367 Q HA -0.145 4.197 4.340 0.004 0.000 0.202 367 Q C 2.243 177.920 176.000 -0.538 0.000 0.980 367 Q CA 1.419 57.130 55.803 -0.154 0.000 0.840 367 Q CB -0.099 28.750 28.738 0.184 0.000 0.898 367 Q HN 0.369 nan 8.270 nan 0.000 0.424 368 L N 0.725 121.599 121.223 -0.582 0.000 2.042 368 L HA -0.211 4.132 4.340 0.004 0.000 0.210 368 L C 2.644 179.349 176.870 -0.275 0.000 1.076 368 L CA 1.977 56.434 54.840 -0.639 0.000 0.749 368 L CB -0.738 41.137 42.059 -0.308 0.000 0.893 368 L HN 0.499 nan 8.230 nan 0.000 0.432 369 T N -3.507 111.033 114.554 -0.023 0.000 2.777 369 T HA -0.208 4.144 4.350 0.004 0.000 0.266 369 T C 1.512 176.181 174.700 -0.053 0.000 1.040 369 T CA 1.303 63.516 62.100 0.189 0.000 1.141 369 T CB -0.419 68.634 68.868 0.308 0.000 0.868 369 T HN 0.447 nan 8.240 nan 0.000 0.444 370 E N 1.765 121.835 120.200 -0.217 0.000 2.150 370 E HA 0.054 4.407 4.350 0.004 0.000 0.193 370 E C 2.559 178.844 176.600 -0.526 0.000 0.985 370 E CA 0.931 57.158 56.400 -0.287 0.000 0.814 370 E CB -0.335 29.259 29.700 -0.176 0.000 0.752 370 E HN 0.717 nan 8.360 nan 0.000 0.466 371 A N 1.004 123.321 122.820 -0.839 0.000 1.968 371 A HA -0.056 4.266 4.320 0.004 0.000 0.217 371 A C 2.445 179.763 177.584 -0.442 0.000 1.169 371 A CA 0.640 52.113 52.037 -0.939 0.000 0.638 371 A CB -0.285 18.107 19.000 -1.013 0.000 0.812 371 A HN 0.096 nan 8.150 nan 0.000 0.446 372 V N 0.015 119.728 119.914 -0.335 0.000 2.379 372 V HA -0.280 3.843 4.120 0.004 0.000 0.245 372 V C 2.603 178.667 176.094 -0.050 0.000 1.044 372 V CA 2.153 64.268 62.300 -0.309 0.000 1.036 372 V CB -0.828 30.793 31.823 -0.338 0.000 0.664 372 V HN 0.632 nan 8.190 nan 0.000 0.453 373 Q N -0.160 119.605 119.800 -0.058 0.000 2.079 373 Q HA -0.223 4.119 4.340 0.004 0.000 0.200 373 Q C 2.401 178.508 176.000 0.178 0.000 0.974 373 Q CA 1.510 57.348 55.803 0.058 0.000 0.840 373 Q CB -0.250 28.310 28.738 -0.296 0.000 0.898 373 Q HN 0.530 nan 8.270 nan 0.000 0.430 374 K N 1.294 121.707 120.400 0.021 0.000 2.026 374 K HA -0.149 4.173 4.320 0.004 0.000 0.208 374 K C 1.938 178.489 176.600 -0.081 0.000 1.048 374 K CA 1.169 57.470 56.287 0.023 0.000 0.929 374 K CB -0.105 32.391 32.500 -0.007 0.000 0.713 374 K HN 0.181 nan 8.250 nan 0.000 0.439 375 I N 1.082 121.561 120.570 -0.151 0.000 2.361 375 I HA -0.222 3.950 4.170 0.004 0.000 0.251 375 I C 2.064 178.156 176.117 -0.042 0.000 1.133 375 I CA 1.244 62.407 61.300 -0.229 0.000 1.413 375 I CB -0.269 37.544 38.000 -0.310 0.000 1.073 375 I HN 0.218 nan 8.210 nan 0.000 0.424 376 T N -0.220 114.409 114.554 0.126 0.000 2.812 376 T HA -0.132 4.221 4.350 0.004 0.000 0.264 376 T C 1.934 176.543 174.700 -0.151 0.000 1.042 376 T CA 1.872 63.972 62.100 -0.001 0.000 1.140 376 T CB -0.364 68.484 68.868 -0.033 0.000 0.870 376 T HN 0.337 nan 8.240 nan 0.000 0.445 377 T N 2.295 116.880 114.554 0.052 0.000 2.684 377 T HA -0.125 4.228 4.350 0.004 0.000 0.267 377 T C 1.916 176.611 174.700 -0.009 0.000 1.036 377 T CA 1.302 63.488 62.100 0.143 0.000 1.148 377 T CB -0.335 68.691 68.868 0.263 0.000 0.863 377 T HN 0.520 nan 8.240 nan 0.000 0.436 378 E N 0.964 121.077 120.200 -0.145 0.000 2.049 378 E HA -0.142 4.211 4.350 0.004 0.000 0.198 378 E C 2.643 179.134 176.600 -0.182 0.000 1.007 378 E CA 1.520 57.756 56.400 -0.274 0.000 0.809 378 E CB -0.227 29.186 29.700 -0.479 0.000 0.749 378 E HN 0.348 nan 8.360 nan 0.000 0.450 379 S N 0.761 116.404 115.700 -0.095 0.000 2.374 379 S HA -0.182 4.291 4.470 0.004 0.000 0.227 379 S C 2.044 176.545 174.600 -0.167 0.000 1.037 379 S CA 0.982 59.221 58.200 0.066 0.000 1.024 379 S CB -0.262 62.972 63.200 0.056 0.000 0.861 379 S HN 0.201 nan 8.310 nan 0.000 0.456 380 I N 0.926 121.306 120.570 -0.317 0.000 2.127 380 I HA -0.167 4.005 4.170 0.004 0.000 0.241 380 I C 2.235 178.060 176.117 -0.486 0.000 1.075 380 I CA 1.031 62.022 61.300 -0.515 0.000 1.334 380 I CB -0.515 37.115 38.000 -0.617 0.000 1.040 380 I HN 0.141 nan 8.210 nan 0.000 0.405 381 V N 1.072 120.813 119.914 -0.287 0.000 2.392 381 V HA -0.281 3.841 4.120 0.004 0.000 0.249 381 V C 2.173 178.157 176.094 -0.182 0.000 1.059 381 V CA 1.960 64.165 62.300 -0.159 0.000 1.051 381 V CB -0.367 31.522 31.823 0.110 0.000 0.658 381 V HN 0.345 nan 8.190 nan 0.000 0.455 382 I N -2.075 118.257 120.570 -0.397 0.000 2.429 382 I HA -0.098 4.075 4.170 0.004 0.000 0.247 382 I C 2.024 177.634 176.117 -0.845 0.000 1.099 382 I CA 1.248 62.124 61.300 -0.706 0.000 1.422 382 I CB -0.181 36.973 38.000 -1.410 0.000 1.112 382 I HN 0.365 nan 8.210 nan 0.000 0.430 383 W N 0.196 121.145 121.300 -0.585 0.000 2.975 383 W HA 0.388 5.050 4.660 0.004 0.000 0.316 383 W C 1.298 177.253 176.519 -0.939 0.000 1.131 383 W CA 0.566 57.442 57.345 -0.781 0.000 1.624 383 W CB -0.090 28.803 29.460 -0.946 0.000 1.038 383 W HN 0.285 nan 8.180 nan 0.000 0.571 384 G N 2.190 110.452 108.800 -0.897 0.000 2.160 384 G HA2 -0.287 3.675 3.960 0.004 0.000 0.244 384 G HA3 -0.287 3.675 3.960 0.004 0.000 0.244 384 G C -0.016 174.705 174.900 -0.299 0.000 1.022 384 G CA 0.792 45.485 45.100 -0.679 0.000 0.741 384 G HN 0.230 nan 8.290 nan 0.000 0.508 385 K N -0.323 119.888 120.400 -0.314 0.000 2.533 385 K HA 0.683 5.006 4.320 0.004 0.000 0.272 385 K C 0.083 176.506 176.600 -0.294 0.000 0.985 385 K CA -0.095 56.071 56.287 -0.202 0.000 0.876 385 K CB 1.465 33.939 32.500 -0.043 0.000 1.452 385 K HN 0.340 nan 8.250 nan 0.000 0.439 386 T N 0.125 114.553 114.554 -0.210 0.000 2.902 386 T HA 0.585 4.937 4.350 0.004 0.000 0.283 386 T C -2.554 172.041 174.700 -0.175 0.000 1.009 386 T CA -1.721 60.249 62.100 -0.216 0.000 1.051 386 T CB 1.421 70.200 68.868 -0.149 0.000 0.999 386 T HN 0.251 nan 8.240 nan 0.000 0.474 387 P HA 0.408 nan 4.420 nan 0.000 0.278 387 P C -0.805 176.300 177.300 -0.325 0.000 1.266 387 P CA -0.923 61.939 63.100 -0.398 0.000 0.807 387 P CB 0.556 31.839 31.700 -0.695 0.000 1.094 388 K N 1.649 121.846 120.400 -0.337 0.000 2.240 388 K HA 0.358 4.681 4.320 0.004 0.000 0.271 388 K C -1.036 175.413 176.600 -0.251 0.000 1.018 388 K CA -0.504 55.674 56.287 -0.182 0.000 0.874 388 K CB -0.249 32.147 32.500 -0.173 0.000 1.098 388 K HN 0.301 nan 8.250 nan 0.000 0.458 389 F N 2.287 122.167 119.950 -0.116 0.000 2.377 389 F HA 0.357 4.887 4.527 0.004 0.000 0.328 389 F C 0.957 176.651 175.800 -0.177 0.000 1.094 389 F CA -0.234 57.685 58.000 -0.135 0.000 1.093 389 F CB 1.012 39.939 39.000 -0.121 0.000 1.214 389 F HN 0.152 nan 8.300 nan 0.000 0.518 390 K N 3.770 124.192 120.400 0.038 0.000 2.507 390 K HA 0.469 4.791 4.320 0.004 0.000 0.253 390 K C -1.362 175.210 176.600 -0.047 0.000 0.969 390 K CA -0.368 55.895 56.287 -0.041 0.000 0.908 390 K CB 1.234 33.733 32.500 -0.001 0.000 1.127 390 K HN 0.473 nan 8.250 nan 0.000 0.437 391 L N 4.803 125.907 121.223 -0.198 0.000 2.295 391 L HA 0.380 4.723 4.340 0.004 0.000 0.285 391 L C -1.906 174.935 176.870 -0.049 0.000 1.035 391 L CA -2.062 52.645 54.840 -0.221 0.000 0.806 391 L CB 1.246 42.935 42.059 -0.616 0.000 1.214 391 L HN 0.348 nan 8.230 nan 0.000 0.426 392 P HA 0.273 nan 4.420 nan 0.000 0.231 392 P C -0.651 176.732 177.300 0.139 0.000 1.811 392 P CA 0.259 63.429 63.100 0.117 0.000 1.051 392 P CB 0.598 32.403 31.700 0.175 0.000 1.951 393 I N -0.142 120.508 120.570 0.135 0.000 2.947 393 I HA 0.233 4.406 4.170 0.004 0.000 0.301 393 I C -1.292 174.879 176.117 0.089 0.000 1.453 393 I CA -1.018 60.366 61.300 0.141 0.000 0.984 393 I CB 2.790 40.898 38.000 0.179 0.000 1.333 393 I HN -0.083 nan 8.210 nan 0.000 0.475 394 Q N 3.748 123.559 119.800 0.020 0.000 2.293 394 Q HA 0.190 4.532 4.340 0.004 0.000 0.251 394 Q C 0.603 176.391 176.000 -0.353 0.000 0.930 394 Q CA -0.161 55.574 55.803 -0.113 0.000 0.893 394 Q CB 1.901 30.619 28.738 -0.034 0.000 1.215 394 Q HN 0.502 nan 8.270 nan 0.000 0.425 395 K N 2.128 122.064 120.400 -0.775 0.000 2.034 395 K HA -0.303 4.019 4.320 0.004 0.000 0.214 395 K C 1.118 177.424 176.600 -0.491 0.000 1.051 395 K CA 2.305 57.889 56.287 -1.173 0.000 0.931 395 K CB 0.176 32.126 32.500 -0.916 0.000 0.715 395 K HN 0.559 nan 8.250 nan 0.000 0.446 396 E N -0.392 119.681 120.200 -0.213 0.000 2.118 396 E HA -0.157 4.195 4.350 0.004 0.000 0.195 396 E C 1.964 178.560 176.600 -0.006 0.000 0.992 396 E CA 1.943 58.330 56.400 -0.021 0.000 0.804 396 E CB -0.272 29.515 29.700 0.145 0.000 0.741 396 E HN 0.388 nan 8.360 nan 0.000 0.458 397 T N 0.185 114.765 114.554 0.045 0.000 2.770 397 T HA -0.134 4.218 4.350 0.004 0.000 0.263 397 T C 1.269 176.090 174.700 0.201 0.000 1.039 397 T CA 0.933 63.151 62.100 0.196 0.000 1.142 397 T CB -0.367 68.634 68.868 0.221 0.000 0.868 397 T HN 0.392 nan 8.240 nan 0.000 0.435 398 W N 2.438 123.681 121.300 -0.095 0.000 2.353 398 W HA -0.151 4.512 4.660 0.003 0.000 0.319 398 W C 1.856 178.296 176.519 -0.131 0.000 1.207 398 W CA 1.266 58.546 57.345 -0.107 0.000 1.291 398 W CB -0.235 29.095 29.460 -0.216 0.000 1.159 398 W HN 0.185 nan 8.180 nan 0.000 0.478 399 E N -0.007 120.025 120.200 -0.281 0.000 2.233 399 E HA -0.197 4.156 4.350 0.004 0.000 0.199 399 E C 1.971 178.177 176.600 -0.656 0.000 1.004 399 E CA 2.194 58.202 56.400 -0.655 0.000 0.819 399 E CB -0.797 27.958 29.700 -1.574 0.000 0.738 399 E HN 0.316 nan 8.360 nan 0.000 0.478 400 T N -0.774 113.508 114.554 -0.454 0.000 2.809 400 T HA -0.109 4.244 4.350 0.004 0.000 0.260 400 T C 1.400 175.683 174.700 -0.696 0.000 1.039 400 T CA 1.227 63.033 62.100 -0.490 0.000 1.141 400 T CB -0.251 68.276 68.868 -0.569 0.000 0.869 400 T HN 0.329 nan 8.240 nan 0.000 0.437 401 W N 0.801 121.965 121.300 -0.227 0.000 3.013 401 W HA 0.253 4.915 4.660 0.004 0.000 0.280 401 W C 2.058 178.305 176.519 -0.453 0.000 1.249 401 W CA -1.083 56.093 57.345 -0.282 0.000 1.577 401 W CB -0.333 29.077 29.460 -0.083 0.000 1.057 401 W HN 0.328 nan 8.180 nan 0.000 0.613 402 W N 1.920 122.825 121.300 -0.658 0.000 2.308 402 W HA -0.267 4.395 4.660 0.003 0.000 0.301 402 W C 1.499 177.793 176.519 -0.375 0.000 1.220 402 W CA 2.506 59.368 57.345 -0.805 0.000 1.240 402 W CB -2.038 26.403 29.460 -1.697 0.000 1.142 402 W HN -0.003 nan 8.180 nan 0.000 0.521 403 T N -1.381 112.296 114.554 -1.463 0.000 3.035 403 T HA -0.132 4.221 4.350 0.004 0.000 0.268 403 T C 1.473 175.863 174.700 -0.517 0.000 1.109 403 T CA 1.351 62.766 62.100 -1.141 0.000 1.119 403 T CB -0.322 67.829 68.868 -1.194 0.000 0.900 403 T HN 0.013 nan 8.240 nan 0.000 0.503 404 E N 1.103 120.996 120.200 -0.511 0.000 2.106 404 E HA -0.048 4.304 4.350 0.004 0.000 0.192 404 E C 0.958 177.226 176.600 -0.555 0.000 0.984 404 E CA 1.179 57.252 56.400 -0.544 0.000 0.806 404 E CB -0.187 29.011 29.700 -0.836 0.000 0.750 404 E HN 0.796 nan 8.360 nan 0.000 0.458 405 Y N -2.294 117.989 120.300 -0.029 0.000 2.481 405 Y HA 0.162 4.714 4.550 0.004 0.000 0.247 405 Y C 0.818 176.742 175.900 0.040 0.000 1.151 405 Y CA -1.002 57.095 58.100 -0.005 0.000 1.238 405 Y CB -0.047 38.411 38.460 -0.003 0.000 1.179 405 Y HN 0.013 nan 8.280 nan 0.000 0.524 406 W N 2.827 124.063 121.300 -0.106 0.000 2.190 406 W HA 0.144 4.806 4.660 0.004 0.000 0.330 406 W C 0.247 176.708 176.519 -0.096 0.000 1.299 406 W CA 0.562 57.866 57.345 -0.068 0.000 1.215 406 W CB 1.021 30.399 29.460 -0.137 0.000 1.147 406 W HN 0.191 nan 8.180 nan 0.000 0.563 407 Q N 2.851 122.329 119.800 -0.537 0.000 2.143 407 Q HA 0.162 4.505 4.340 0.004 0.000 0.242 407 Q C 0.480 176.165 176.000 -0.526 0.000 0.790 407 Q CA -0.195 55.365 55.803 -0.405 0.000 0.954 407 Q CB 1.267 29.795 28.738 -0.350 0.000 1.155 407 Q HN 0.433 nan 8.270 nan 0.000 0.474 408 A N 0.774 123.012 122.820 -0.969 0.000 2.366 408 A HA 0.205 4.527 4.320 0.004 0.000 0.249 408 A C 1.078 178.387 177.584 -0.458 0.000 1.084 408 A CA 0.393 51.833 52.037 -0.995 0.000 0.794 408 A CB 0.302 18.188 19.000 -1.856 0.000 1.034 408 A HN 0.277 nan 8.150 nan 0.000 0.491 409 T N -1.786 112.456 114.554 -0.519 0.000 3.086 409 T HA 0.199 4.551 4.350 0.004 0.000 0.250 409 T C 0.302 175.069 174.700 0.113 0.000 1.074 409 T CA -0.116 61.925 62.100 -0.097 0.000 0.988 409 T CB -0.427 68.418 68.868 -0.039 0.000 0.988 409 T HN 0.675 nan 8.240 nan 0.000 0.530 410 W N 0.394 121.960 121.300 0.444 0.000 2.762 410 W HA 0.769 5.432 4.660 0.004 0.000 0.355 410 W C -1.277 175.555 176.519 0.523 0.000 1.124 410 W CA -1.905 55.692 57.345 0.420 0.000 1.141 410 W CB 0.841 30.547 29.460 0.409 0.000 1.432 410 W HN -0.139 nan 8.180 nan 0.000 0.586 411 I N 2.899 123.892 120.570 0.705 0.000 2.497 411 I HA 0.193 4.366 4.170 0.004 0.000 0.284 411 I C -2.128 174.084 176.117 0.158 0.000 1.060 411 I CA -2.128 59.397 61.300 0.374 0.000 1.071 411 I CB 1.937 39.924 38.000 -0.021 0.000 1.216 411 I HN -0.061 nan 8.210 nan 0.000 0.442 412 P HA 0.197 nan 4.420 nan 0.000 0.274 412 P C -0.571 176.565 177.300 -0.274 0.000 1.256 412 P CA -0.268 62.897 63.100 0.109 0.000 0.795 412 P CB 1.017 32.963 31.700 0.409 0.000 1.038 413 E N -0.064 120.028 120.200 -0.181 0.000 2.349 413 E HA 0.321 4.674 4.350 0.004 0.000 0.265 413 E C -0.773 175.725 176.600 -0.170 0.000 1.064 413 E CA -0.040 56.149 56.400 -0.351 0.000 0.886 413 E CB 0.528 30.121 29.700 -0.179 0.000 1.036 413 E HN 0.438 nan 8.360 nan 0.000 0.413 414 W N 0.728 121.895 121.300 -0.222 0.000 3.137 414 W HA 0.429 5.092 4.660 0.005 0.000 0.324 414 W C -1.167 175.023 176.519 -0.548 0.000 1.253 414 W CA -1.063 56.053 57.345 -0.382 0.000 1.183 414 W CB 0.074 29.174 29.460 -0.599 0.000 1.424 414 W HN 0.510 nan 8.180 nan 0.000 0.566 415 E N 0.488 120.499 120.200 -0.316 0.000 2.410 415 E HA 0.797 5.149 4.350 0.004 0.000 0.269 415 E C -1.834 174.332 176.600 -0.724 0.000 0.937 415 E CA -1.077 55.069 56.400 -0.423 0.000 0.793 415 E CB 2.452 32.073 29.700 -0.132 0.000 1.314 415 E HN 0.262 nan 8.360 nan 0.000 0.447 416 F N 0.803 120.726 119.950 -0.046 0.000 2.458 416 F HA 0.514 5.044 4.527 0.005 0.000 0.336 416 F C 0.030 175.814 175.800 -0.027 0.000 1.114 416 F CA -0.818 57.132 58.000 -0.085 0.000 0.987 416 F CB 2.045 40.988 39.000 -0.096 0.000 1.130 416 F HN 0.469 nan 8.300 nan 0.000 0.458 417 V N -0.240 119.747 119.914 0.122 0.000 3.126 417 V HA 0.647 4.769 4.120 0.004 0.000 0.314 417 V C -1.021 175.127 176.094 0.090 0.000 1.138 417 V CA -1.006 61.349 62.300 0.092 0.000 1.034 417 V CB 2.341 34.201 31.823 0.062 0.000 1.075 417 V HN 0.647 nan 8.190 nan 0.000 0.442 418 N N 1.406 120.150 118.700 0.074 0.000 2.699 418 N HA 0.331 5.073 4.740 0.004 0.000 0.232 418 N C -0.212 175.331 175.510 0.054 0.000 1.027 418 N CA -0.185 52.902 53.050 0.062 0.000 0.920 418 N CB 1.139 39.657 38.487 0.052 0.000 1.148 418 N HN 0.858 nan 8.380 nan 0.000 0.509 419 T N 2.966 117.555 114.554 0.057 0.000 2.908 419 T HA 0.098 4.451 4.350 0.004 0.000 0.301 419 T C -2.062 172.648 174.700 0.017 0.000 1.019 419 T CA -0.122 62.008 62.100 0.050 0.000 1.152 419 T CB 0.194 69.098 68.868 0.060 0.000 0.966 419 T HN 0.210 nan 8.240 nan 0.000 0.540 420 P HA 0.281 nan 4.420 nan 0.000 0.282 420 P C -1.969 175.267 177.300 -0.107 0.000 1.262 420 P CA -1.620 61.453 63.100 -0.045 0.000 0.773 420 P CB 0.727 32.404 31.700 -0.037 0.000 0.879 421 P HA -0.130 nan 4.420 nan 0.000 0.220 421 P C 1.144 178.260 177.300 -0.307 0.000 1.144 421 P CA 1.136 64.134 63.100 -0.169 0.000 0.800 421 P CB 0.014 31.632 31.700 -0.136 0.000 0.772 422 L N -1.526 119.430 121.223 -0.444 0.000 2.072 422 L HA -0.097 4.245 4.340 0.004 0.000 0.205 422 L C 2.409 178.609 176.870 -1.117 0.000 1.079 422 L CA 0.978 55.279 54.840 -0.898 0.000 0.752 422 L CB -0.973 40.468 42.059 -1.030 0.000 0.906 422 L HN -0.104 nan 8.230 nan 0.000 0.436 423 V N 0.337 119.906 119.914 -0.575 0.000 2.407 423 V HA -0.296 3.826 4.120 0.004 0.000 0.248 423 V C 2.691 178.747 176.094 -0.063 0.000 1.055 423 V CA 1.913 64.073 62.300 -0.235 0.000 1.049 423 V CB -0.322 31.562 31.823 0.102 0.000 0.662 423 V HN 0.450 nan 8.190 nan 0.000 0.455 424 K N -0.254 120.098 120.400 -0.080 0.000 2.032 424 K HA -0.223 4.100 4.320 0.004 0.000 0.209 424 K C 2.270 178.845 176.600 -0.041 0.000 1.048 424 K CA 2.330 58.620 56.287 0.005 0.000 0.927 424 K CB -0.473 31.997 32.500 -0.049 0.000 0.712 424 K HN 0.551 nan 8.250 nan 0.000 0.441 425 L N 0.335 121.432 121.223 -0.211 0.000 2.013 425 L HA -0.199 4.143 4.340 0.004 0.000 0.212 425 L C 1.948 178.760 176.870 -0.095 0.000 1.073 425 L CA 1.502 56.218 54.840 -0.207 0.000 0.753 425 L CB -0.381 41.431 42.059 -0.412 0.000 0.890 425 L HN 0.372 nan 8.230 nan 0.000 0.432 426 W N -0.678 120.344 121.300 -0.463 0.000 2.848 426 W HA -0.028 4.635 4.660 0.006 0.000 0.241 426 W C 0.151 176.181 176.519 -0.815 0.000 1.289 426 W CA -0.220 56.607 57.345 -0.863 0.000 1.396 426 W CB -1.124 27.289 29.460 -1.746 0.000 1.138 426 W HN 0.120 nan 8.180 nan 0.000 0.677 427 Y N -0.089 120.235 120.300 0.041 0.000 2.524 427 Y HA 0.419 4.971 4.550 0.004 0.000 0.344 427 Y C 0.822 176.762 175.900 0.067 0.000 1.012 427 Y CA -1.592 56.564 58.100 0.094 0.000 1.068 427 Y CB 0.790 39.317 38.460 0.112 0.000 1.249 427 Y HN -0.101 nan 8.280 nan 0.000 0.468 428 Q N 0.000 119.956 119.800 0.259 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.893 55.803 0.150 0.000 1.022 428 Q CB 0.000 28.803 28.738 0.109 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481