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 1rt4_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFXXXXXGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWXX XXXXXXXXXX XXXXXXXXEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQLEKEP 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 0.000 176.151 176.117 0.057 0.000 1.063 5 I CA 0.000 61.337 61.300 0.061 0.000 1.566 5 I CB 0.000 38.042 38.000 0.070 0.000 1.214 6 E N 2.518 122.747 120.200 0.048 0.000 2.344 6 E HA 0.294 4.647 4.350 0.005 0.000 0.270 6 E C -0.510 176.121 176.600 0.051 0.000 1.021 6 E CA 0.114 56.541 56.400 0.045 0.000 0.887 6 E CB 1.099 30.821 29.700 0.036 0.000 0.997 6 E HN 0.638 nan 8.360 nan 0.000 0.429 7 T N -0.218 114.369 114.554 0.055 0.000 2.837 7 T HA 0.379 4.731 4.350 0.005 0.000 0.285 7 T C 0.402 175.135 174.700 0.055 0.000 0.984 7 T CA -1.014 61.123 62.100 0.063 0.000 1.049 7 T CB 1.355 70.269 68.868 0.076 0.000 0.947 7 T HN 0.228 nan 8.240 nan 0.000 0.472 8 V N 1.510 121.453 119.914 0.050 0.000 2.583 8 V HA 0.544 4.667 4.120 0.005 0.000 0.287 8 V C -2.408 173.722 176.094 0.060 0.000 1.051 8 V CA -2.113 60.213 62.300 0.044 0.000 1.010 8 V CB 0.331 32.167 31.823 0.022 0.000 0.988 8 V HN 0.862 nan 8.190 nan 0.000 0.478 9 P HA 0.268 nan 4.420 nan 0.000 0.276 9 P C -0.544 176.807 177.300 0.085 0.000 1.264 9 P CA 0.017 63.166 63.100 0.080 0.000 0.769 9 P CB 1.140 32.885 31.700 0.075 0.000 0.840 10 V N 4.802 124.761 119.914 0.075 0.000 2.532 10 V HA 0.484 4.607 4.120 0.005 0.000 0.295 10 V C 0.552 176.705 176.094 0.097 0.000 1.041 10 V CA -0.464 61.852 62.300 0.027 0.000 0.926 10 V CB 1.787 33.502 31.823 -0.180 0.000 0.992 10 V HN 0.478 nan 8.190 nan 0.000 0.457 11 K N 2.997 123.461 120.400 0.107 0.000 2.480 11 K HA 0.663 4.986 4.320 0.005 0.000 0.258 11 K C -1.188 175.522 176.600 0.183 0.000 0.990 11 K CA -0.875 55.532 56.287 0.200 0.000 0.857 11 K CB 2.808 35.379 32.500 0.118 0.000 1.384 11 K HN 0.394 nan 8.250 nan 0.000 0.446 12 L N 1.493 122.820 121.223 0.173 0.000 2.439 12 L HA 0.322 4.665 4.340 0.005 0.000 0.259 12 L C 0.615 177.489 176.870 0.006 0.000 1.129 12 L CA -0.640 54.239 54.840 0.065 0.000 0.803 12 L CB 0.420 42.430 42.059 -0.081 0.000 1.161 12 L HN 0.319 nan 8.230 nan 0.000 0.462 13 K N 2.162 122.546 120.400 -0.026 0.000 2.436 13 K HA 0.123 4.446 4.320 0.005 0.000 0.275 13 K C -2.187 174.398 176.600 -0.025 0.000 0.999 13 K CA -1.379 54.884 56.287 -0.040 0.000 0.980 13 K CB -0.042 32.430 32.500 -0.046 0.000 0.919 13 K HN 0.337 nan 8.250 nan 0.000 0.484 14 P HA -0.143 nan 4.420 nan 0.000 0.264 14 P C 0.643 177.939 177.300 -0.007 0.000 1.183 14 P CA 0.824 63.920 63.100 -0.006 0.000 0.763 14 P CB 0.557 32.254 31.700 -0.006 0.000 0.807 15 G N 1.983 110.784 108.800 0.001 0.000 2.234 15 G HA2 -0.237 3.726 3.960 0.005 0.000 0.260 15 G HA3 -0.237 3.726 3.960 0.005 0.000 0.260 15 G C 0.378 175.275 174.900 -0.005 0.000 0.987 15 G CA 0.026 45.127 45.100 0.002 0.000 0.625 15 G HN 0.462 nan 8.290 nan 0.000 0.532 16 M N 0.481 120.068 119.600 -0.023 0.000 2.227 16 M HA 0.579 5.061 4.480 0.005 0.000 0.316 16 M C 0.061 176.318 176.300 -0.071 0.000 1.144 16 M CA -0.121 55.152 55.300 -0.044 0.000 1.121 16 M CB 0.917 33.478 32.600 -0.064 0.000 1.440 16 M HN 0.229 nan 8.290 nan 0.000 0.473 17 D N -0.436 119.914 120.400 -0.083 0.000 2.477 17 D HA 0.581 5.224 4.640 0.005 0.000 0.234 17 D C -0.319 175.831 176.300 -0.250 0.000 1.048 17 D CA -0.183 53.760 54.000 -0.096 0.000 0.959 17 D CB 1.613 42.454 40.800 0.067 0.000 1.408 17 D HN 0.689 nan 8.370 nan 0.000 0.496 18 G N 0.911 109.429 108.800 -0.470 0.000 2.554 18 G HA2 0.319 4.282 3.960 0.005 0.000 0.238 18 G HA3 0.319 4.282 3.960 0.005 0.000 0.238 18 G C -2.148 172.680 174.900 -0.121 0.000 1.259 18 G CA -0.746 43.894 45.100 -0.766 0.000 0.843 18 G HN 0.423 nan 8.290 nan 0.000 0.582 19 P HA 0.203 nan 4.420 nan 0.000 0.271 19 P C -0.753 176.680 177.300 0.223 0.000 1.218 19 P CA 0.003 63.158 63.100 0.092 0.000 0.780 19 P CB 1.022 32.774 31.700 0.087 0.000 0.901 20 K N 1.416 121.919 120.400 0.171 0.000 3.301 20 K HA 0.293 4.616 4.320 0.005 0.000 0.170 20 K C -0.753 175.911 176.600 0.106 0.000 1.061 20 K CA -0.450 55.928 56.287 0.151 0.000 0.807 20 K CB 1.027 33.603 32.500 0.127 0.000 0.889 20 K HN 0.193 nan 8.250 nan 0.000 0.564 21 V N 2.250 122.229 119.914 0.107 0.000 2.509 21 V HA 0.160 4.283 4.120 0.005 0.000 0.284 21 V C 0.350 176.492 176.094 0.079 0.000 1.047 21 V CA -0.699 61.664 62.300 0.104 0.000 0.952 21 V CB 0.981 32.877 31.823 0.122 0.000 0.988 21 V HN 0.455 nan 8.190 nan 0.000 0.469 22 K N 3.375 123.827 120.400 0.087 0.000 2.154 22 K HA 0.467 4.789 4.320 0.005 0.000 0.264 22 K C -0.176 176.442 176.600 0.030 0.000 1.008 22 K CA -0.609 55.712 56.287 0.058 0.000 0.937 22 K CB 0.965 33.507 32.500 0.069 0.000 1.002 22 K HN 0.509 nan 8.250 nan 0.000 0.469 23 Q N 2.562 122.335 119.800 -0.045 0.000 2.352 23 Q HA 0.122 4.464 4.340 0.005 0.000 0.260 23 Q C -1.139 174.836 176.000 -0.042 0.000 0.976 23 Q CA -0.142 55.551 55.803 -0.183 0.000 0.881 23 Q CB 0.555 29.206 28.738 -0.145 0.000 1.235 23 Q HN 0.588 nan 8.270 nan 0.000 0.419 24 W N 4.089 125.378 121.300 -0.019 0.000 2.283 24 W HA 0.410 5.073 4.660 0.005 0.000 0.341 24 W C -2.046 174.430 176.519 -0.071 0.000 1.206 24 W CA -2.579 54.733 57.345 -0.055 0.000 1.294 24 W CB -0.893 28.507 29.460 -0.099 0.000 1.154 24 W HN 0.556 nan 8.180 nan 0.000 0.613 25 P HA 0.262 nan 4.420 nan 0.000 0.271 25 P C -0.616 176.705 177.300 0.035 0.000 1.218 25 P CA 0.247 63.373 63.100 0.045 0.000 0.780 25 P CB 1.232 32.935 31.700 0.006 0.000 0.901 26 L N 1.438 122.658 121.223 -0.005 0.000 2.354 26 L HA 0.448 4.791 4.340 0.005 0.000 0.264 26 L C 1.076 177.919 176.870 -0.045 0.000 1.008 26 L CA -0.886 53.941 54.840 -0.023 0.000 0.819 26 L CB 2.054 44.090 42.059 -0.039 0.000 1.339 26 L HN 0.367 nan 8.230 nan 0.000 0.420 27 T N -3.305 111.216 114.554 -0.056 0.000 2.860 27 T HA 0.082 4.435 4.350 0.005 0.000 0.299 27 T C 0.865 175.518 174.700 -0.079 0.000 1.045 27 T CA -0.424 61.645 62.100 -0.053 0.000 1.071 27 T CB 1.576 70.424 68.868 -0.033 0.000 0.985 27 T HN 0.793 nan 8.240 nan 0.000 0.537 28 E N 0.657 120.820 120.200 -0.061 0.000 2.033 28 E HA -0.306 4.046 4.350 0.005 0.000 0.199 28 E C 1.993 178.524 176.600 -0.115 0.000 1.011 28 E CA 1.824 58.182 56.400 -0.070 0.000 0.815 28 E CB -0.226 29.450 29.700 -0.041 0.000 0.755 28 E HN 0.919 nan 8.360 nan 0.000 0.451 29 E N 0.799 120.936 120.200 -0.105 0.000 2.113 29 E HA -0.331 4.022 4.350 0.005 0.000 0.210 29 E C 1.957 178.313 176.600 -0.408 0.000 1.040 29 E CA 2.535 58.841 56.400 -0.156 0.000 0.847 29 E CB -0.280 29.398 29.700 -0.037 0.000 0.755 29 E HN 0.391 nan 8.360 nan 0.000 0.459 30 K N -0.213 119.913 120.400 -0.456 0.000 2.365 30 K HA 0.030 4.353 4.320 0.005 0.000 0.197 30 K C 2.233 178.599 176.600 -0.390 0.000 1.042 30 K CA 0.881 56.772 56.287 -0.660 0.000 0.987 30 K CB -0.087 32.061 32.500 -0.587 0.000 0.779 30 K HN 0.241 nan 8.250 nan 0.000 0.484 31 I N 1.929 122.355 120.570 -0.240 0.000 2.252 31 I HA -0.207 3.966 4.170 0.005 0.000 0.245 31 I C 2.253 178.276 176.117 -0.157 0.000 1.102 31 I CA 1.250 62.458 61.300 -0.154 0.000 1.385 31 I CB -0.152 37.788 38.000 -0.101 0.000 1.064 31 I HN 0.181 nan 8.210 nan 0.000 0.414 32 K N 1.032 121.325 120.400 -0.178 0.000 1.991 32 K HA -0.191 4.131 4.320 0.005 0.000 0.212 32 K C 2.308 178.799 176.600 -0.181 0.000 1.049 32 K CA 1.692 57.889 56.287 -0.149 0.000 0.932 32 K CB -0.376 32.044 32.500 -0.134 0.000 0.717 32 K HN 0.287 nan 8.250 nan 0.000 0.441 33 A N 1.528 124.155 122.820 -0.322 0.000 1.927 33 A HA -0.212 4.111 4.320 0.005 0.000 0.220 33 A C 2.160 179.627 177.584 -0.196 0.000 1.185 33 A CA 1.593 53.424 52.037 -0.344 0.000 0.639 33 A CB -0.788 17.722 19.000 -0.816 0.000 0.820 33 A HN 0.211 nan 8.150 nan 0.000 0.451 34 L N -0.808 120.297 121.223 -0.195 0.000 2.056 34 L HA -0.142 4.200 4.340 0.005 0.000 0.207 34 L C 2.575 179.407 176.870 -0.062 0.000 1.078 34 L CA 1.065 55.837 54.840 -0.113 0.000 0.749 34 L CB -0.518 41.485 42.059 -0.093 0.000 0.901 34 L HN 0.272 nan 8.230 nan 0.000 0.433 35 V N 0.002 119.886 119.914 -0.049 0.000 2.287 35 V HA -0.339 3.783 4.120 0.005 0.000 0.248 35 V C 2.460 178.539 176.094 -0.026 0.000 1.053 35 V CA 2.145 64.440 62.300 -0.008 0.000 1.027 35 V CB -0.544 31.272 31.823 -0.012 0.000 0.646 35 V HN 0.521 nan 8.190 nan 0.000 0.447 36 E N 0.122 120.295 120.200 -0.044 0.000 2.023 36 E HA -0.241 4.111 4.350 0.005 0.000 0.196 36 E C 2.238 178.807 176.600 -0.051 0.000 1.003 36 E CA 1.992 58.369 56.400 -0.039 0.000 0.809 36 E CB -0.222 29.458 29.700 -0.033 0.000 0.755 36 E HN 0.586 nan 8.360 nan 0.000 0.449 37 I N 0.691 121.226 120.570 -0.059 0.000 2.194 37 I HA -0.386 3.787 4.170 0.005 0.000 0.246 37 I C 2.611 178.649 176.117 -0.132 0.000 1.093 37 I CA 1.071 62.327 61.300 -0.073 0.000 1.355 37 I CB -0.274 37.688 38.000 -0.063 0.000 1.046 37 I HN 0.379 nan 8.210 nan 0.000 0.413 38 C N 0.265 119.470 119.300 -0.159 0.000 2.457 38 C HA -0.113 4.350 4.460 0.005 0.000 0.278 38 C C 3.116 177.930 174.990 -0.293 0.000 1.309 38 C CA 1.412 60.244 59.018 -0.311 0.000 1.735 38 C CB -1.266 26.244 27.740 -0.382 0.000 1.992 38 C HN 0.628 nan 8.230 nan 0.000 0.493 39 T N -0.368 114.112 114.554 -0.123 0.000 2.746 39 T HA -0.246 4.107 4.350 0.005 0.000 0.267 39 T C 1.576 176.227 174.700 -0.083 0.000 1.039 39 T CA 1.835 63.902 62.100 -0.055 0.000 1.142 39 T CB -0.417 68.444 68.868 -0.012 0.000 0.866 39 T HN 0.677 nan 8.240 nan 0.000 0.444 40 E N 0.849 120.994 120.200 -0.092 0.000 2.031 40 E HA -0.097 4.255 4.350 0.005 0.000 0.193 40 E C 2.313 178.840 176.600 -0.121 0.000 0.994 40 E CA 1.274 57.623 56.400 -0.085 0.000 0.800 40 E CB -0.271 29.387 29.700 -0.070 0.000 0.752 40 E HN 0.551 nan 8.360 nan 0.000 0.447 41 M N 0.302 119.791 119.600 -0.185 0.000 2.213 41 M HA -0.174 4.309 4.480 0.005 0.000 0.263 41 M C 2.321 178.488 176.300 -0.223 0.000 1.062 41 M CA 1.368 56.520 55.300 -0.248 0.000 1.105 41 M CB -0.216 32.167 32.600 -0.362 0.000 1.385 41 M HN 0.163 nan 8.290 nan 0.000 0.417 42 E N 1.025 121.097 120.200 -0.213 0.000 2.051 42 E HA -0.209 4.144 4.350 0.005 0.000 0.192 42 E C 1.839 178.396 176.600 -0.070 0.000 0.991 42 E CA 1.326 57.648 56.400 -0.131 0.000 0.799 42 E CB 0.141 29.811 29.700 -0.050 0.000 0.748 42 E HN 0.435 nan 8.360 nan 0.000 0.449 43 K N 0.449 120.812 120.400 -0.062 0.000 2.032 43 K HA -0.169 4.153 4.320 0.005 0.000 0.209 43 K C 1.948 178.523 176.600 -0.041 0.000 1.048 43 K CA 1.770 58.033 56.287 -0.039 0.000 0.927 43 K CB -0.099 32.380 32.500 -0.035 0.000 0.712 43 K HN 0.206 nan 8.250 nan 0.000 0.441 44 E N -0.349 119.815 120.200 -0.060 0.000 2.515 44 E HA -0.056 4.297 4.350 0.005 0.000 0.201 44 E C 0.809 177.381 176.600 -0.048 0.000 1.071 44 E CA 0.386 56.755 56.400 -0.052 0.000 0.880 44 E CB 0.000 29.660 29.700 -0.067 0.000 0.828 44 E HN 0.547 nan 8.360 nan 0.000 0.540 45 G N 1.821 110.589 108.800 -0.055 0.000 2.155 45 G HA2 -0.327 3.635 3.960 0.005 0.000 0.257 45 G HA3 -0.327 3.635 3.960 0.005 0.000 0.257 45 G C 0.980 175.850 174.900 -0.050 0.000 0.983 45 G CA 0.685 45.763 45.100 -0.037 0.000 0.676 45 G HN 0.144 nan 8.290 nan 0.000 0.528 46 K N -0.209 120.120 120.400 -0.118 0.000 2.103 46 K HA 0.152 4.475 4.320 0.005 0.000 0.204 46 K C 1.661 178.161 176.600 -0.166 0.000 1.052 46 K CA 1.720 57.911 56.287 -0.160 0.000 0.945 46 K CB -0.081 32.191 32.500 -0.381 0.000 0.722 46 K HN 0.916 nan 8.250 nan 0.000 0.443 47 I N -3.082 117.356 120.570 -0.219 0.000 3.074 47 I HA 0.438 4.611 4.170 0.005 0.000 0.310 47 I C -0.892 175.195 176.117 -0.050 0.000 1.153 47 I CA -0.952 60.227 61.300 -0.202 0.000 0.993 47 I CB 2.556 40.317 38.000 -0.398 0.000 1.237 47 I HN -0.309 nan 8.210 nan 0.000 0.443 48 S N 1.515 117.246 115.700 0.052 0.000 2.549 48 S HA 0.465 4.938 4.470 0.005 0.000 0.280 48 S C -0.887 173.776 174.600 0.105 0.000 1.109 48 S CA -1.009 57.250 58.200 0.098 0.000 0.905 48 S CB 2.015 65.228 63.200 0.021 0.000 1.081 48 S HN 0.484 nan 8.310 nan 0.000 0.477 49 K N 2.119 122.505 120.400 -0.024 0.000 2.295 49 K HA 0.422 4.745 4.320 0.005 0.000 0.270 49 K C -0.086 176.391 176.600 -0.205 0.000 1.011 49 K CA -0.001 56.102 56.287 -0.307 0.000 0.953 49 K CB 0.267 32.576 32.500 -0.319 0.000 0.956 49 K HN 0.637 nan 8.250 nan 0.000 0.477 50 I N -2.429 117.991 120.570 -0.249 0.000 3.002 50 I HA 0.576 4.748 4.170 0.005 0.000 0.310 50 I C 0.206 176.223 176.117 -0.166 0.000 1.087 50 I CA -1.218 59.981 61.300 -0.169 0.000 1.017 50 I CB 2.007 39.922 38.000 -0.143 0.000 1.226 50 I HN 0.524 nan 8.210 nan 0.000 0.443 51 G N 1.171 109.897 108.800 -0.125 0.000 2.531 51 G HA2 0.536 4.499 3.960 0.005 0.000 0.313 51 G HA3 0.536 4.499 3.960 0.005 0.000 0.313 51 G C -1.761 173.073 174.900 -0.110 0.000 1.238 51 G CA -1.328 43.704 45.100 -0.113 0.000 0.994 51 G HN 0.593 nan 8.290 nan 0.000 0.493 52 P HA -0.085 nan 4.420 nan 0.000 0.223 52 P C 1.326 178.567 177.300 -0.099 0.000 1.151 52 P CA 0.973 64.016 63.100 -0.096 0.000 0.787 52 P CB 0.210 31.861 31.700 -0.083 0.000 0.788 53 E N 0.336 120.482 120.200 -0.090 0.000 2.331 53 E HA -0.163 4.190 4.350 0.005 0.000 0.199 53 E C 0.493 177.025 176.600 -0.113 0.000 1.008 53 E CA 0.734 57.080 56.400 -0.089 0.000 0.843 53 E CB -1.114 28.544 29.700 -0.070 0.000 0.761 53 E HN 0.210 nan 8.360 nan 0.000 0.507 54 N N 1.930 120.558 118.700 -0.120 0.000 2.457 54 N HA 0.106 4.849 4.740 0.005 0.000 0.250 54 N C -1.809 173.582 175.510 -0.198 0.000 0.982 54 N CA -2.266 50.699 53.050 -0.142 0.000 0.941 54 N CB 1.644 40.085 38.487 -0.077 0.000 1.120 54 N HN -0.156 nan 8.380 nan 0.000 0.505 55 P HA 0.054 nan 4.420 nan 0.000 0.245 55 P C -0.275 176.842 177.300 -0.304 0.000 1.203 55 P CA 0.244 63.136 63.100 -0.346 0.000 0.792 55 P CB 0.229 31.687 31.700 -0.402 0.000 0.997 56 Y N 1.077 121.389 120.300 0.019 0.000 2.357 56 Y HA 0.344 4.897 4.550 0.004 0.000 0.340 56 Y C 1.282 177.201 175.900 0.032 0.000 1.260 56 Y CA -0.007 58.120 58.100 0.045 0.000 1.425 56 Y CB 0.111 38.627 38.460 0.093 0.000 1.326 56 Y HN -0.040 nan 8.280 nan 0.000 0.580 57 N N -0.796 118.038 118.700 0.223 0.000 2.745 57 N HA 0.358 5.101 4.740 0.005 0.000 0.256 57 N C -1.973 173.613 175.510 0.127 0.000 1.268 57 N CA -0.382 52.751 53.050 0.139 0.000 0.887 57 N CB 1.985 40.512 38.487 0.068 0.000 1.575 57 N HN 0.640 nan 8.380 nan 0.000 0.496 58 T N 2.128 116.742 114.554 0.101 0.000 2.952 58 T HA 0.478 4.830 4.350 0.005 0.000 0.305 58 T C -2.845 171.814 174.700 -0.069 0.000 1.064 58 T CA -0.768 61.347 62.100 0.025 0.000 1.008 58 T CB 2.251 71.109 68.868 -0.017 0.000 1.078 58 T HN 0.310 nan 8.240 nan 0.000 0.459 59 P HA 0.360 nan 4.420 nan 0.000 0.272 59 P C -0.852 176.216 177.300 -0.387 0.000 1.223 59 P CA -0.439 62.382 63.100 -0.464 0.000 0.784 59 P CB 0.558 31.797 31.700 -0.769 0.000 0.923 60 V N -0.166 119.501 119.914 -0.412 0.000 3.130 60 V HA 0.930 5.053 4.120 0.005 0.000 0.310 60 V C -0.956 175.109 176.094 -0.049 0.000 1.158 60 V CA -0.937 61.234 62.300 -0.214 0.000 1.029 60 V CB 1.851 33.539 31.823 -0.225 0.000 1.057 60 V HN 0.609 nan 8.190 nan 0.000 0.436 61 F N -0.981 118.812 119.950 -0.261 0.000 2.842 61 F HA 0.968 5.498 4.527 0.005 0.000 0.319 61 F C -0.761 175.005 175.800 -0.057 0.000 1.159 61 F CA -0.933 56.974 58.000 -0.155 0.000 0.902 61 F CB 0.652 39.609 39.000 -0.071 0.000 1.311 61 F HN 1.076 nan 8.300 nan 0.000 0.453 62 A N 2.255 125.091 122.820 0.026 0.000 2.365 62 A HA 0.916 5.238 4.320 0.005 0.000 0.318 62 A C -0.996 176.834 177.584 0.410 0.000 1.091 62 A CA -0.597 51.487 52.037 0.077 0.000 0.763 62 A CB 1.260 20.255 19.000 -0.008 0.000 1.248 62 A HN 1.437 nan 8.150 nan 0.000 0.442 63 I N -1.547 119.230 120.570 0.344 0.000 3.074 63 I HA 0.731 4.904 4.170 0.005 0.000 0.310 63 I C -1.207 174.919 176.117 0.014 0.000 1.153 63 I CA -1.162 60.287 61.300 0.248 0.000 0.993 63 I CB 1.788 39.890 38.000 0.170 0.000 1.237 63 I HN 0.623 nan 8.210 nan 0.000 0.443 64 K N 2.764 123.025 120.400 -0.231 0.000 2.376 64 K HA 0.550 4.873 4.320 0.005 0.000 0.257 64 K C -0.873 175.607 176.600 -0.200 0.000 0.939 64 K CA -0.707 55.379 56.287 -0.336 0.000 0.809 64 K CB 2.606 34.718 32.500 -0.648 0.000 1.121 64 K HN 0.438 nan 8.250 nan 0.000 0.425 65 K N 1.341 121.649 120.400 -0.153 0.000 2.138 65 K HA 0.152 4.475 4.320 0.005 0.000 0.251 65 K C -0.114 176.416 176.600 -0.117 0.000 1.015 65 K CA -0.717 55.495 56.287 -0.124 0.000 0.917 65 K CB 0.378 32.811 32.500 -0.111 0.000 1.021 65 K HN 0.218 nan 8.250 nan 0.000 0.485 66 K N 1.348 121.691 120.400 -0.093 0.000 2.382 66 K HA -0.041 4.282 4.320 0.005 0.000 0.275 66 K C -0.848 175.710 176.600 -0.069 0.000 1.009 66 K CA 0.665 56.908 56.287 -0.073 0.000 0.970 66 K CB 0.057 32.526 32.500 -0.052 0.000 0.934 66 K HN 0.669 nan 8.250 nan 0.000 0.479 67 D N 0.240 120.602 120.400 -0.062 0.000 3.090 67 D HA -0.175 4.468 4.640 0.005 0.000 0.215 67 D C -1.231 175.029 176.300 -0.067 0.000 1.140 67 D CA 1.574 55.541 54.000 -0.054 0.000 0.937 67 D CB -1.137 39.639 40.800 -0.041 0.000 1.108 67 D HN 0.382 nan 8.370 nan 0.000 0.420 68 S N -1.107 114.537 115.700 -0.093 0.000 2.557 68 S HA 0.606 5.079 4.470 0.005 0.000 0.291 68 S C 0.458 174.965 174.600 -0.155 0.000 1.116 68 S CA -0.072 58.062 58.200 -0.110 0.000 0.992 68 S CB 1.363 64.493 63.200 -0.116 0.000 1.028 68 S HN 0.138 nan 8.310 nan 0.000 0.484 69 T N 1.606 116.074 114.554 -0.144 0.000 3.200 69 T HA 0.387 4.740 4.350 0.005 0.000 0.284 69 T C -0.291 174.297 174.700 -0.188 0.000 1.009 69 T CA -0.435 61.557 62.100 -0.179 0.000 0.907 69 T CB -0.219 68.584 68.868 -0.108 0.000 1.120 69 T HN 0.505 nan 8.240 nan 0.000 0.534 70 K N 0.983 121.281 120.400 -0.169 0.000 2.323 70 K HA 0.440 4.763 4.320 0.005 0.000 0.259 70 K C -1.185 175.355 176.600 -0.100 0.000 0.947 70 K CA -0.795 55.442 56.287 -0.083 0.000 0.819 70 K CB 1.630 34.117 32.500 -0.021 0.000 1.109 70 K HN 0.180 nan 8.250 nan 0.000 0.429 71 W N 2.486 123.771 121.300 -0.024 0.000 2.223 71 W HA 0.101 4.763 4.660 0.004 0.000 0.334 71 W C 0.747 177.242 176.519 -0.041 0.000 1.334 71 W CA 0.026 57.352 57.345 -0.033 0.000 1.246 71 W CB 0.499 29.940 29.460 -0.031 0.000 1.184 71 W HN 0.435 nan 8.180 nan 0.000 0.563 72 R N 3.836 124.464 120.500 0.214 0.000 2.513 72 R HA 0.281 4.624 4.340 0.005 0.000 0.301 72 R C -0.530 175.800 176.300 0.050 0.000 0.968 72 R CA -0.897 55.258 56.100 0.093 0.000 0.872 72 R CB 0.988 31.301 30.300 0.023 0.000 1.177 72 R HN 0.454 nan 8.270 nan 0.000 0.444 73 K N 4.175 124.577 120.400 0.004 0.000 2.350 73 K HA 0.172 4.495 4.320 0.005 0.000 0.279 73 K C -1.311 175.188 176.600 -0.169 0.000 1.027 73 K CA -0.348 55.881 56.287 -0.097 0.000 0.969 73 K CB 0.657 33.104 32.500 -0.089 0.000 0.954 73 K HN 0.427 nan 8.250 nan 0.000 0.474 74 L N 4.997 125.987 121.223 -0.388 0.000 2.436 74 L HA 0.390 4.733 4.340 0.005 0.000 0.268 74 L C -1.514 175.057 176.870 -0.499 0.000 0.974 74 L CA -0.654 53.902 54.840 -0.473 0.000 0.826 74 L CB 1.997 43.623 42.059 -0.721 0.000 1.291 74 L HN 0.423 nan 8.230 nan 0.000 0.406 75 V N 2.951 122.714 119.914 -0.252 0.000 2.630 75 V HA 0.449 4.572 4.120 0.005 0.000 0.305 75 V C -0.584 175.431 176.094 -0.132 0.000 1.046 75 V CA -0.705 61.403 62.300 -0.320 0.000 0.934 75 V CB 1.825 33.239 31.823 -0.681 0.000 1.003 75 V HN 0.747 nan 8.190 nan 0.000 0.451 76 D N 2.132 122.480 120.400 -0.086 0.000 2.524 76 D HA 0.256 4.899 4.640 0.005 0.000 0.222 76 D C 0.120 176.412 176.300 -0.012 0.000 1.142 76 D CA -0.280 53.803 54.000 0.137 0.000 0.973 76 D CB 0.338 41.344 40.800 0.345 0.000 1.025 76 D HN 0.367 nan 8.370 nan 0.000 0.519 77 F N 1.774 121.843 119.950 0.199 0.000 2.773 77 F HA 0.220 4.750 4.527 0.005 0.000 0.304 77 F C 2.151 178.059 175.800 0.179 0.000 1.129 77 F CA -0.178 57.930 58.000 0.181 0.000 1.378 77 F CB 0.028 39.157 39.000 0.216 0.000 1.095 77 F HN 0.196 nan 8.300 nan 0.000 0.565 78 R N 0.249 120.918 120.500 0.283 0.000 2.115 78 R HA -0.266 4.077 4.340 0.005 0.000 0.239 78 R C 2.051 178.446 176.300 0.159 0.000 1.133 78 R CA 2.071 58.278 56.100 0.178 0.000 0.935 78 R CB -0.506 29.830 30.300 0.060 0.000 0.853 78 R HN 0.145 nan 8.270 nan 0.000 0.433 79 E N 0.779 121.067 120.200 0.147 0.000 2.085 79 E HA -0.190 4.163 4.350 0.005 0.000 0.194 79 E C 1.768 178.453 176.600 0.142 0.000 0.994 79 E CA 1.045 57.516 56.400 0.118 0.000 0.801 79 E CB -0.249 29.516 29.700 0.108 0.000 0.743 79 E HN 0.126 nan 8.360 nan 0.000 0.453 80 L N 0.918 122.276 121.223 0.224 0.000 1.994 80 L HA -0.146 4.197 4.340 0.005 0.000 0.208 80 L C 1.647 178.691 176.870 0.289 0.000 1.071 80 L CA 1.859 56.843 54.840 0.240 0.000 0.745 80 L CB -1.006 41.257 42.059 0.340 0.000 0.892 80 L HN 0.120 nan 8.230 nan 0.000 0.431 81 N N 0.305 119.214 118.700 0.348 0.000 2.091 81 N HA -0.236 4.507 4.740 0.005 0.000 0.193 81 N C 1.742 177.342 175.510 0.149 0.000 1.021 81 N CA 1.700 54.918 53.050 0.279 0.000 0.862 81 N CB -0.302 38.321 38.487 0.227 0.000 1.018 81 N HN 0.466 nan 8.380 nan 0.000 0.429 82 K N 0.558 121.028 120.400 0.116 0.000 2.209 82 K HA -0.037 4.286 4.320 0.005 0.000 0.204 82 K C 1.811 178.433 176.600 0.038 0.000 1.048 82 K CA 0.911 57.232 56.287 0.056 0.000 0.940 82 K CB -0.016 32.509 32.500 0.041 0.000 0.729 82 K HN 0.261 nan 8.250 nan 0.000 0.451 83 R N 0.028 120.563 120.500 0.059 0.000 2.254 83 R HA 0.071 4.413 4.340 0.005 0.000 0.195 83 R C 0.433 176.760 176.300 0.045 0.000 0.957 83 R CA 0.204 56.317 56.100 0.021 0.000 1.024 83 R CB 0.320 30.608 30.300 -0.021 0.000 0.952 83 R HN -0.051 nan 8.270 nan 0.000 0.484 84 T N 2.904 117.534 114.554 0.127 0.000 2.851 84 T HA 0.028 4.381 4.350 0.005 0.000 0.298 84 T C 0.098 174.757 174.700 -0.069 0.000 0.977 84 T CA -0.272 61.924 62.100 0.160 0.000 1.126 84 T CB 1.056 70.157 68.868 0.388 0.000 0.916 84 T HN 0.240 nan 8.240 nan 0.000 0.529 85 Q N 3.192 122.891 119.800 -0.170 0.000 2.469 85 Q HA 0.116 4.459 4.340 0.005 0.000 0.279 85 Q C -0.551 174.987 176.000 -0.768 0.000 1.097 85 Q CA -0.060 55.524 55.803 -0.365 0.000 0.951 85 Q CB 0.539 29.072 28.738 -0.342 0.000 1.297 85 Q HN 0.494 nan 8.270 nan 0.000 0.465 86 D N 0.655 120.678 120.400 -0.629 0.000 2.388 86 D HA 0.400 5.042 4.640 0.005 0.000 0.254 86 D C -0.528 175.257 176.300 -0.858 0.000 1.111 86 D CA -0.114 53.490 54.000 -0.660 0.000 0.993 86 D CB 0.637 41.288 40.800 -0.249 0.000 1.118 86 D HN 0.398 nan 8.370 nan 0.000 0.502 94 I N 2.995 123.612 120.570 0.079 0.000 2.654 94 I HA 0.379 4.551 4.170 0.005 0.000 0.282 94 I C -2.358 173.859 176.117 0.165 0.000 1.258 94 I CA -0.960 60.406 61.300 0.111 0.000 1.088 94 I CB 2.390 40.453 38.000 0.105 0.000 1.316 94 I HN 0.194 nan 8.210 nan 0.000 0.448 95 P HA 0.601 nan 4.420 nan 0.000 0.286 95 P C -1.522 175.973 177.300 0.326 0.000 1.292 95 P CA -0.503 62.729 63.100 0.220 0.000 0.842 95 P CB 1.659 33.450 31.700 0.153 0.000 1.207 96 H N 0.176 119.273 119.070 0.045 0.000 3.277 96 H HA 0.340 4.899 4.556 0.005 0.000 0.329 96 H C -2.483 172.734 175.328 -0.186 0.000 1.034 96 H CA -1.119 54.807 56.048 -0.203 0.000 1.530 96 H CB 0.916 30.578 29.762 -0.167 0.000 1.837 96 H HN 0.225 nan 8.280 nan 0.000 0.493 97 P HA 0.195 nan 4.420 nan 0.000 0.280 97 P C 0.401 177.390 177.300 -0.520 0.000 1.300 97 P CA -0.270 62.581 63.100 -0.414 0.000 0.785 97 P CB 1.411 32.940 31.700 -0.284 0.000 0.874 98 A N 3.564 126.224 122.820 -0.267 0.000 2.259 98 A HA 0.035 4.357 4.320 0.005 0.000 0.212 98 A C 2.015 179.490 177.584 -0.182 0.000 1.178 98 A CA 1.398 53.328 52.037 -0.178 0.000 0.734 98 A CB -0.844 18.125 19.000 -0.051 0.000 0.774 98 A HN 0.614 nan 8.150 nan 0.000 0.481 99 G N -0.841 107.846 108.800 -0.188 0.000 2.603 99 G HA2 0.088 4.051 3.960 0.005 0.000 0.214 99 G HA3 0.088 4.051 3.960 0.005 0.000 0.214 99 G C 1.265 176.063 174.900 -0.170 0.000 1.140 99 G CA 0.668 45.679 45.100 -0.148 0.000 0.800 99 G HN 0.436 nan 8.290 nan 0.000 0.533 100 L N 0.822 121.911 121.223 -0.224 0.000 2.127 100 L HA 0.042 4.385 4.340 0.005 0.000 0.211 100 L C 2.505 179.243 176.870 -0.219 0.000 1.089 100 L CA 1.702 56.420 54.840 -0.204 0.000 0.757 100 L CB -0.251 41.652 42.059 -0.259 0.000 0.899 100 L HN 0.142 nan 8.230 nan 0.000 0.434 101 K N -0.649 119.604 120.400 -0.246 0.000 2.283 101 K HA -0.121 4.202 4.320 0.005 0.000 0.202 101 K C 1.729 178.176 176.600 -0.256 0.000 1.048 101 K CA 1.296 57.427 56.287 -0.261 0.000 0.948 101 K CB -0.078 32.273 32.500 -0.248 0.000 0.742 101 K HN 0.346 nan 8.250 nan 0.000 0.458 102 K N 0.377 120.658 120.400 -0.199 0.000 2.352 102 K HA 0.078 4.401 4.320 0.005 0.000 0.194 102 K C 0.146 176.650 176.600 -0.159 0.000 1.038 102 K CA -0.109 56.078 56.287 -0.167 0.000 1.023 102 K CB 0.332 32.759 32.500 -0.121 0.000 0.840 102 K HN -0.152 nan 8.250 nan 0.000 0.519 103 K N 1.964 122.268 120.400 -0.160 0.000 2.494 103 K HA -0.048 4.275 4.320 0.005 0.000 0.273 103 K C 0.867 177.382 176.600 -0.143 0.000 0.970 103 K CA 0.514 56.721 56.287 -0.134 0.000 0.963 103 K CB 0.411 32.841 32.500 -0.116 0.000 0.913 103 K HN -0.098 nan 8.250 nan 0.000 0.502 104 K N 0.128 120.461 120.400 -0.111 0.000 2.103 104 K HA 0.025 4.348 4.320 0.005 0.000 0.204 104 K C -0.325 176.283 176.600 0.013 0.000 1.052 104 K CA 0.908 57.146 56.287 -0.081 0.000 0.945 104 K CB 0.288 32.740 32.500 -0.081 0.000 0.722 104 K HN 0.499 nan 8.250 nan 0.000 0.443 105 S N -0.521 115.118 115.700 -0.103 0.000 2.536 105 S HA 0.439 4.912 4.470 0.005 0.000 0.271 105 S C -1.363 173.085 174.600 -0.252 0.000 1.134 105 S CA -0.913 57.185 58.200 -0.170 0.000 0.897 105 S CB 2.631 65.668 63.200 -0.272 0.000 1.094 105 S HN -0.104 nan 8.310 nan 0.000 0.473 106 V N 1.668 121.501 119.914 -0.135 0.000 2.962 106 V HA 0.756 4.878 4.120 0.005 0.000 0.313 106 V C -0.625 175.558 176.094 0.148 0.000 1.099 106 V CA -0.589 61.738 62.300 0.045 0.000 0.971 106 V CB 2.513 34.378 31.823 0.070 0.000 1.028 106 V HN 0.928 nan 8.190 nan 0.000 0.430 107 T N 2.149 116.837 114.554 0.224 0.000 2.881 107 T HA 0.573 4.926 4.350 0.005 0.000 0.290 107 T C -0.640 174.124 174.700 0.107 0.000 1.000 107 T CA -0.423 61.774 62.100 0.161 0.000 0.978 107 T CB 1.762 70.707 68.868 0.128 0.000 0.997 107 T HN 0.385 nan 8.240 nan 0.000 0.443 108 V N 3.937 123.887 119.914 0.061 0.000 2.567 108 V HA 0.578 4.701 4.120 0.005 0.000 0.289 108 V C -0.552 175.465 176.094 -0.128 0.000 1.049 108 V CA -0.749 61.501 62.300 -0.084 0.000 0.969 108 V CB 1.314 33.120 31.823 -0.027 0.000 0.995 108 V HN 0.605 nan 8.190 nan 0.000 0.471 109 L N 3.111 124.208 121.223 -0.209 0.000 2.410 109 L HA 0.511 4.854 4.340 0.005 0.000 0.270 109 L C -0.476 176.280 176.870 -0.191 0.000 0.983 109 L CA -0.240 54.497 54.840 -0.172 0.000 0.822 109 L CB 1.865 43.826 42.059 -0.163 0.000 1.285 109 L HN 0.657 nan 8.230 nan 0.000 0.409 110 D N 2.156 122.459 120.400 -0.162 0.000 2.422 110 D HA 0.198 4.841 4.640 0.005 0.000 0.227 110 D C 0.455 176.633 176.300 -0.203 0.000 1.190 110 D CA -0.053 53.847 54.000 -0.168 0.000 0.905 110 D CB 0.815 41.532 40.800 -0.139 0.000 1.034 110 D HN 0.271 nan 8.370 nan 0.000 0.507 111 V N 2.200 121.963 119.914 -0.252 0.000 3.110 111 V HA 0.449 4.572 4.120 0.005 0.000 0.368 111 V C 1.587 177.333 176.094 -0.580 0.000 1.332 111 V CA 0.123 62.211 62.300 -0.353 0.000 1.287 111 V CB 0.282 31.910 31.823 -0.324 0.000 1.277 111 V HN 0.385 nan 8.190 nan 0.000 0.502 112 G N 0.389 108.914 108.800 -0.459 0.000 2.402 112 G HA2 -0.180 3.783 3.960 0.005 0.000 0.216 112 G HA3 -0.180 3.783 3.960 0.005 0.000 0.216 112 G C 1.127 175.557 174.900 -0.784 0.000 1.162 112 G CA 0.995 45.765 45.100 -0.550 0.000 0.777 112 G HN 0.496 nan 8.290 nan 0.000 0.539 113 D N 1.162 121.229 120.400 -0.556 0.000 2.172 113 D HA -0.185 4.458 4.640 0.005 0.000 0.196 113 D C 2.821 178.801 176.300 -0.533 0.000 0.999 113 D CA 1.281 54.994 54.000 -0.479 0.000 0.856 113 D CB -0.262 40.422 40.800 -0.194 0.000 0.934 113 D HN 0.298 nan 8.370 nan 0.000 0.453 114 A N 0.692 123.104 122.820 -0.680 0.000 1.958 114 A HA -0.258 4.065 4.320 0.005 0.000 0.221 114 A C 1.921 179.096 177.584 -0.683 0.000 1.178 114 A CA 1.477 53.077 52.037 -0.728 0.000 0.642 114 A CB -1.108 17.184 19.000 -1.180 0.000 0.816 114 A HN 0.265 nan 8.150 nan 0.000 0.453 115 Y N -1.181 118.740 120.300 -0.630 0.000 2.207 115 Y HA -0.155 4.398 4.550 0.004 0.000 0.287 115 Y C 1.992 177.858 175.900 -0.058 0.000 1.156 115 Y CA 0.581 58.446 58.100 -0.392 0.000 1.182 115 Y CB -1.166 37.054 38.460 -0.400 0.000 0.979 115 Y HN 0.335 nan 8.280 nan 0.000 0.521 116 F N -0.285 119.732 119.950 0.112 0.000 2.529 116 F HA -0.153 4.377 4.527 0.004 0.000 0.297 116 F C 2.218 178.088 175.800 0.117 0.000 1.114 116 F CA 0.713 58.790 58.000 0.128 0.000 1.467 116 F CB -1.159 37.898 39.000 0.095 0.000 1.096 116 F HN -0.038 nan 8.300 nan 0.000 0.586 117 S N -1.014 114.851 115.700 0.273 0.000 2.425 117 S HA 0.047 4.520 4.470 0.005 0.000 0.225 117 S C 0.866 175.601 174.600 0.226 0.000 1.024 117 S CA 0.123 58.459 58.200 0.227 0.000 0.951 117 S CB -0.012 63.318 63.200 0.216 0.000 0.796 117 S HN -0.038 nan 8.310 nan 0.000 0.498 118 V N 5.201 125.271 119.914 0.259 0.000 2.498 118 V HA 0.277 4.400 4.120 0.005 0.000 0.279 118 V C -2.168 174.051 176.094 0.209 0.000 1.048 118 V CA -2.151 60.289 62.300 0.233 0.000 0.967 118 V CB 0.831 32.819 31.823 0.275 0.000 0.988 118 V HN 0.185 nan 8.190 nan 0.000 0.473 119 P HA 0.246 nan 4.420 nan 0.000 0.275 119 P C -0.787 176.601 177.300 0.147 0.000 1.228 119 P CA -0.346 62.843 63.100 0.148 0.000 0.786 119 P CB 1.521 33.290 31.700 0.115 0.000 0.927 120 L N 2.160 123.472 121.223 0.149 0.000 2.307 120 L HA 0.349 4.692 4.340 0.005 0.000 0.284 120 L C 0.238 177.186 176.870 0.130 0.000 1.023 120 L CA -0.847 54.079 54.840 0.144 0.000 0.810 120 L CB 1.044 43.193 42.059 0.151 0.000 1.231 120 L HN 0.281 nan 8.230 nan 0.000 0.423 121 D N 3.388 123.863 120.400 0.126 0.000 2.658 121 D HA -0.133 4.509 4.640 0.005 0.000 0.230 121 D C 1.116 177.493 176.300 0.129 0.000 1.118 121 D CA 0.766 54.839 54.000 0.121 0.000 0.848 121 D CB 0.869 41.745 40.800 0.128 0.000 1.160 121 D HN 0.643 nan 8.370 nan 0.000 0.497 122 E N 2.391 122.645 120.200 0.090 0.000 2.086 122 E HA -0.242 4.110 4.350 0.005 0.000 0.200 122 E C 1.164 177.789 176.600 0.043 0.000 1.012 122 E CA 1.729 58.166 56.400 0.062 0.000 0.812 122 E CB 0.069 29.795 29.700 0.043 0.000 0.743 122 E HN 0.649 nan 8.360 nan 0.000 0.453 123 D N -0.297 120.138 120.400 0.059 0.000 2.263 123 D HA -0.160 4.483 4.640 0.005 0.000 0.208 123 D C 1.604 177.894 176.300 -0.017 0.000 0.971 123 D CA 0.736 54.749 54.000 0.023 0.000 0.867 123 D CB -0.187 40.655 40.800 0.070 0.000 0.929 123 D HN 0.185 nan 8.370 nan 0.000 0.492 124 F N 1.526 121.436 119.950 -0.067 0.000 2.619 124 F HA 0.147 4.677 4.527 0.005 0.000 0.293 124 F C 2.209 177.919 175.800 -0.151 0.000 1.119 124 F CA -0.041 57.925 58.000 -0.058 0.000 1.445 124 F CB 0.193 39.228 39.000 0.058 0.000 1.119 124 F HN -0.310 nan 8.300 nan 0.000 0.573 125 R N 1.203 121.691 120.500 -0.020 0.000 2.119 125 R HA -0.251 4.092 4.340 0.005 0.000 0.246 125 R C 2.290 178.496 176.300 -0.156 0.000 1.146 125 R CA 2.249 58.326 56.100 -0.038 0.000 0.962 125 R CB -0.604 29.710 30.300 0.024 0.000 0.863 125 R HN 0.396 nan 8.270 nan 0.000 0.442 126 K N -0.090 120.143 120.400 -0.279 0.000 2.089 126 K HA -0.221 4.101 4.320 0.005 0.000 0.210 126 K C 1.468 177.955 176.600 -0.188 0.000 1.048 126 K CA 1.937 58.083 56.287 -0.235 0.000 0.926 126 K CB -0.610 31.704 32.500 -0.309 0.000 0.714 126 K HN 0.193 nan 8.250 nan 0.000 0.448 127 Y N 2.471 122.541 120.300 -0.383 0.000 2.639 127 Y HA -0.068 4.485 4.550 0.004 0.000 0.297 127 Y C 2.107 177.825 175.900 -0.304 0.000 1.151 127 Y CA 1.148 58.896 58.100 -0.587 0.000 1.335 127 Y CB -0.800 37.023 38.460 -1.060 0.000 0.994 127 Y HN 0.398 nan 8.280 nan 0.000 0.548 128 T N -2.815 111.727 114.554 -0.020 0.000 3.163 128 T HA 0.534 4.887 4.350 0.005 0.000 0.252 128 T C 0.809 175.747 174.700 0.397 0.000 1.056 128 T CA -0.019 62.222 62.100 0.236 0.000 0.947 128 T CB -0.546 68.466 68.868 0.240 0.000 1.016 128 T HN 0.198 nan 8.240 nan 0.000 0.554 129 A N 1.924 124.889 122.820 0.241 0.000 2.546 129 A HA 0.526 4.848 4.320 0.005 0.000 0.243 129 A C -0.045 177.682 177.584 0.238 0.000 1.063 129 A CA -0.366 51.768 52.037 0.162 0.000 0.757 129 A CB -0.608 18.451 19.000 0.099 0.000 0.991 129 A HN 0.791 nan 8.150 nan 0.000 0.503 130 F N -0.425 119.580 119.950 0.093 0.000 2.643 130 F HA 0.839 5.368 4.527 0.004 0.000 0.314 130 F C -0.379 175.431 175.800 0.016 0.000 1.096 130 F CA -0.836 57.185 58.000 0.035 0.000 0.953 130 F CB 1.492 40.511 39.000 0.032 0.000 1.345 130 F HN 0.318 nan 8.300 nan 0.000 0.468 131 T N 2.739 117.397 114.554 0.173 0.000 2.881 131 T HA 0.572 4.925 4.350 0.005 0.000 0.290 131 T C -0.868 173.884 174.700 0.087 0.000 1.000 131 T CA -0.315 61.808 62.100 0.038 0.000 0.978 131 T CB 1.470 70.318 68.868 -0.033 0.000 0.997 131 T HN 0.502 nan 8.240 nan 0.000 0.443 132 I N 6.656 127.272 120.570 0.077 0.000 2.337 132 I HA 0.304 4.476 4.170 0.005 0.000 0.291 132 I C -1.700 174.412 176.117 -0.008 0.000 1.046 132 I CA -1.945 59.390 61.300 0.059 0.000 1.324 132 I CB 0.601 38.659 38.000 0.095 0.000 1.409 132 I HN 0.371 nan 8.210 nan 0.000 0.494 133 P HA 0.360 nan 4.420 nan 0.000 0.293 133 P C -0.926 176.353 177.300 -0.036 0.000 1.304 133 P CA -0.533 62.546 63.100 -0.036 0.000 0.767 133 P CB 1.257 32.935 31.700 -0.038 0.000 1.247 134 S N -1.511 114.168 115.700 -0.036 0.000 2.570 134 S HA 0.530 5.003 4.470 0.005 0.000 0.286 134 S C -0.010 174.571 174.600 -0.031 0.000 1.099 134 S CA -0.961 57.218 58.200 -0.035 0.000 0.913 134 S CB 0.491 63.669 63.200 -0.036 0.000 1.085 134 S HN 0.270 nan 8.310 nan 0.000 0.480 135 I N 2.792 123.343 120.570 -0.031 0.000 2.668 135 I HA 0.098 4.271 4.170 0.005 0.000 0.285 135 I C 1.067 177.170 176.117 -0.022 0.000 1.168 135 I CA 0.392 61.676 61.300 -0.026 0.000 1.424 135 I CB -0.372 37.613 38.000 -0.026 0.000 1.377 135 I HN 1.003 nan 8.210 nan 0.000 0.560 136 N N 5.432 124.120 118.700 -0.020 0.000 2.741 136 N HA -0.276 4.466 4.740 0.005 0.000 0.251 136 N C 0.176 175.675 175.510 -0.019 0.000 1.112 136 N CA 1.139 54.178 53.050 -0.017 0.000 0.750 136 N CB -0.955 37.523 38.487 -0.015 0.000 1.119 136 N HN 0.834 nan 8.380 nan 0.000 0.561 137 N N -1.268 117.419 118.700 -0.021 0.000 2.693 137 N HA -0.239 4.503 4.740 0.005 0.000 0.249 137 N C 0.074 175.570 175.510 -0.025 0.000 1.119 137 N CA 1.356 54.392 53.050 -0.024 0.000 0.717 137 N CB -1.094 37.381 38.487 -0.021 0.000 1.071 137 N HN 0.723 nan 8.380 nan 0.000 0.555 138 E N -0.323 119.862 120.200 -0.024 0.000 2.418 138 E HA -0.040 4.313 4.350 0.005 0.000 0.197 138 E C 0.480 177.063 176.600 -0.028 0.000 1.026 138 E CA 1.026 57.412 56.400 -0.024 0.000 0.862 138 E CB 0.230 29.917 29.700 -0.022 0.000 0.799 138 E HN 0.538 nan 8.360 nan 0.000 0.518 139 T N -0.506 114.029 114.554 -0.032 0.000 2.909 139 T HA 0.369 4.722 4.350 0.005 0.000 0.299 139 T C -2.718 171.955 174.700 -0.045 0.000 1.073 139 T CA -2.001 60.076 62.100 -0.039 0.000 0.999 139 T CB 1.936 70.781 68.868 -0.040 0.000 1.098 139 T HN -0.214 nan 8.240 nan 0.000 0.477 140 P HA 0.295 nan 4.420 nan 0.000 0.272 140 P C 0.477 177.735 177.300 -0.071 0.000 1.230 140 P CA -0.112 62.951 63.100 -0.061 0.000 0.788 140 P CB 0.284 31.942 31.700 -0.070 0.000 0.949 141 G N 1.099 109.854 108.800 -0.076 0.000 2.544 141 G HA2 0.359 4.321 3.960 0.005 0.000 0.242 141 G HA3 0.359 4.321 3.960 0.005 0.000 0.242 141 G C -0.031 174.794 174.900 -0.125 0.000 1.247 141 G CA -0.725 44.325 45.100 -0.083 0.000 0.840 141 G HN 0.438 nan 8.290 nan 0.000 0.578 142 I N 2.323 122.814 120.570 -0.132 0.000 2.291 142 I HA 0.220 4.393 4.170 0.005 0.000 0.292 142 I C 0.349 176.263 176.117 -0.338 0.000 1.064 142 I CA -0.453 60.706 61.300 -0.235 0.000 1.269 142 I CB 0.619 38.526 38.000 -0.156 0.000 1.418 142 I HN 0.187 nan 8.210 nan 0.000 0.485 143 R N 6.334 126.573 120.500 -0.435 0.000 2.254 143 R HA 0.501 4.844 4.340 0.005 0.000 0.318 143 R C -1.201 174.685 176.300 -0.689 0.000 1.031 143 R CA -0.521 55.304 56.100 -0.459 0.000 0.905 143 R CB 1.193 31.312 30.300 -0.301 0.000 1.050 143 R HN 0.417 nan 8.270 nan 0.000 0.456 144 Y N 0.405 120.281 120.300 -0.707 0.000 2.662 144 Y HA 0.317 4.870 4.550 0.004 0.000 0.335 144 Y C 0.228 175.719 175.900 -0.683 0.000 1.066 144 Y CA -0.803 56.858 58.100 -0.732 0.000 1.116 144 Y CB 1.993 39.895 38.460 -0.931 0.000 1.308 144 Y HN 0.468 nan 8.280 nan 0.000 0.502 145 Q N -0.410 119.311 119.800 -0.131 0.000 2.435 145 Q HA 0.458 4.801 4.340 0.005 0.000 0.282 145 Q C -2.241 173.833 176.000 0.123 0.000 1.020 145 Q CA -1.019 54.822 55.803 0.062 0.000 0.820 145 Q CB 1.729 30.488 28.738 0.036 0.000 1.436 145 Q HN 0.615 nan 8.270 nan 0.000 0.395 146 Y N 1.370 121.793 120.300 0.205 0.000 2.336 146 Y HA 0.218 4.770 4.550 0.004 0.000 0.331 146 Y C 0.612 176.571 175.900 0.098 0.000 1.211 146 Y CA 0.557 58.757 58.100 0.167 0.000 1.346 146 Y CB 1.260 39.832 38.460 0.187 0.000 1.271 146 Y HN 0.816 nan 8.280 nan 0.000 0.538 147 N N -0.290 118.546 118.700 0.226 0.000 2.317 147 N HA 0.119 4.862 4.740 0.005 0.000 0.199 147 N C -0.690 174.938 175.510 0.196 0.000 1.145 147 N CA 0.069 53.213 53.050 0.157 0.000 0.882 147 N CB 0.842 39.380 38.487 0.085 0.000 1.113 147 N HN 0.352 nan 8.380 nan 0.000 0.486 148 V N -1.408 118.676 119.914 0.283 0.000 3.284 148 V HA 0.498 4.621 4.120 0.005 0.000 0.309 148 V C 0.069 176.367 176.094 0.340 0.000 1.190 148 V CA -1.250 61.234 62.300 0.307 0.000 1.038 148 V CB 0.961 32.997 31.823 0.355 0.000 1.198 148 V HN -0.083 nan 8.190 nan 0.000 0.465 149 L N 2.153 123.560 121.223 0.306 0.000 2.477 149 L HA 0.330 4.673 4.340 0.005 0.000 0.272 149 L C -2.270 174.707 176.870 0.179 0.000 1.157 149 L CA -1.102 53.862 54.840 0.206 0.000 0.889 149 L CB 0.473 42.628 42.059 0.159 0.000 1.158 149 L HN 0.501 nan 8.230 nan 0.000 0.473 150 P HA 0.147 nan 4.420 nan 0.000 0.279 150 P C -0.982 176.252 177.300 -0.110 0.000 1.239 150 P CA -0.536 62.346 63.100 -0.363 0.000 0.789 150 P CB 0.664 31.825 31.700 -0.898 0.000 0.933 151 Q N 1.212 121.042 119.800 0.049 0.000 2.314 151 Q HA 0.373 4.716 4.340 0.005 0.000 0.258 151 Q C 1.165 177.294 176.000 0.215 0.000 0.954 151 Q CA 0.639 56.508 55.803 0.109 0.000 0.890 151 Q CB 0.293 29.080 28.738 0.081 0.000 1.210 151 Q HN 0.863 nan 8.270 nan 0.000 0.410 152 G N 1.813 110.731 108.800 0.196 0.000 2.175 152 G HA2 -0.251 3.712 3.960 0.005 0.000 0.244 152 G HA3 -0.251 3.712 3.960 0.005 0.000 0.244 152 G C -0.593 174.510 174.900 0.338 0.000 0.982 152 G CA -0.032 45.253 45.100 0.310 0.000 0.641 152 G HN 0.644 nan 8.290 nan 0.000 0.527 153 W N 2.413 123.632 121.300 -0.136 0.000 2.381 153 W HA 0.619 5.282 4.660 0.004 0.000 0.329 153 W C 1.522 177.898 176.519 -0.238 0.000 1.157 153 W CA -0.754 56.399 57.345 -0.320 0.000 1.240 153 W CB 0.939 30.013 29.460 -0.645 0.000 1.199 153 W HN 0.163 nan 8.180 nan 0.000 0.579 154 K N 2.388 122.446 120.400 -0.570 0.000 2.155 154 K HA 0.033 4.356 4.320 0.005 0.000 0.203 154 K C 1.673 177.719 176.600 -0.923 0.000 1.052 154 K CA 1.506 57.446 56.287 -0.577 0.000 0.948 154 K CB -0.583 31.735 32.500 -0.305 0.000 0.728 154 K HN 0.615 nan 8.250 nan 0.000 0.448 155 G N 1.001 108.659 108.800 -1.903 0.000 2.422 155 G HA2 -0.213 3.750 3.960 0.005 0.000 0.218 155 G HA3 -0.213 3.750 3.960 0.005 0.000 0.218 155 G C 1.358 175.518 174.900 -1.234 0.000 1.140 155 G CA 0.774 44.739 45.100 -1.891 0.000 0.775 155 G HN 0.352 nan 8.290 nan 0.000 0.545 156 S N 1.890 117.017 115.700 -0.955 0.000 2.359 156 S HA -0.105 4.368 4.470 0.005 0.000 0.222 156 S C 0.179 174.325 174.600 -0.756 0.000 1.038 156 S CA 1.714 59.458 58.200 -0.760 0.000 1.051 156 S CB -1.056 61.528 63.200 -1.028 0.000 0.944 156 S HN 0.306 nan 8.310 nan 0.000 0.433 157 P HA -0.020 nan 4.420 nan 0.000 0.216 157 P C 1.463 178.642 177.300 -0.201 0.000 1.150 157 P CA 1.427 64.392 63.100 -0.226 0.000 0.837 157 P CB -0.130 31.450 31.700 -0.199 0.000 0.786 158 A N -0.218 122.342 122.820 -0.433 0.000 1.841 158 A HA -0.207 4.116 4.320 0.005 0.000 0.216 158 A C 2.191 179.527 177.584 -0.414 0.000 1.199 158 A CA 1.760 53.482 52.037 -0.525 0.000 0.621 158 A CB -1.696 16.668 19.000 -1.061 0.000 0.835 158 A HN 0.091 nan 8.150 nan 0.000 0.445 159 I N -2.050 118.256 120.570 -0.441 0.000 2.264 159 I HA -0.223 3.950 4.170 0.005 0.000 0.248 159 I C 2.243 178.323 176.117 -0.061 0.000 1.111 159 I CA 1.440 62.597 61.300 -0.239 0.000 1.382 159 I CB -0.269 37.623 38.000 -0.180 0.000 1.060 159 I HN 0.410 nan 8.210 nan 0.000 0.418 160 F N 1.390 121.261 119.950 -0.132 0.000 2.748 160 F HA -0.078 4.452 4.527 0.005 0.000 0.299 160 F C 2.324 178.091 175.800 -0.055 0.000 1.154 160 F CA 0.701 58.688 58.000 -0.021 0.000 1.446 160 F CB -0.298 38.794 39.000 0.153 0.000 1.112 160 F HN 0.047 nan 8.300 nan 0.000 0.584 161 Q N 0.030 119.802 119.800 -0.046 0.000 2.047 161 Q HA -0.289 4.054 4.340 0.005 0.000 0.211 161 Q C 2.325 178.213 176.000 -0.186 0.000 1.005 161 Q CA 2.884 58.631 55.803 -0.094 0.000 0.866 161 Q CB -0.288 28.386 28.738 -0.107 0.000 0.938 161 Q HN 0.455 nan 8.270 nan 0.000 0.414 162 S N 0.439 116.016 115.700 -0.205 0.000 2.414 162 S HA -0.236 4.236 4.470 0.005 0.000 0.225 162 S C 2.037 176.452 174.600 -0.308 0.000 1.041 162 S CA 1.663 59.740 58.200 -0.205 0.000 1.114 162 S CB -0.766 62.335 63.200 -0.166 0.000 1.064 162 S HN 0.419 nan 8.310 nan 0.000 0.420 163 S N 1.482 116.894 115.700 -0.479 0.000 2.380 163 S HA -0.221 4.252 4.470 0.005 0.000 0.229 163 S C 1.864 176.068 174.600 -0.661 0.000 1.043 163 S CA 1.809 59.632 58.200 -0.628 0.000 1.038 163 S CB -0.496 62.128 63.200 -0.959 0.000 0.872 163 S HN 0.318 nan 8.310 nan 0.000 0.456 164 M N 2.358 121.554 119.600 -0.674 0.000 2.065 164 M HA -0.134 4.349 4.480 0.005 0.000 0.259 164 M C 2.436 178.605 176.300 -0.218 0.000 1.071 164 M CA 2.321 57.442 55.300 -0.298 0.000 1.109 164 M CB -1.537 31.047 32.600 -0.027 0.000 1.313 164 M HN 0.528 nan 8.290 nan 0.000 0.408 165 T N -1.511 112.939 114.554 -0.174 0.000 2.699 165 T HA -0.235 4.118 4.350 0.005 0.000 0.268 165 T C 1.756 176.382 174.700 -0.124 0.000 1.036 165 T CA 1.933 63.965 62.100 -0.112 0.000 1.147 165 T CB -0.706 68.114 68.868 -0.080 0.000 0.862 165 T HN 0.496 nan 8.240 nan 0.000 0.446 166 K N 1.280 121.575 120.400 -0.176 0.000 1.978 166 K HA 0.010 4.333 4.320 0.005 0.000 0.214 166 K C 2.377 178.858 176.600 -0.198 0.000 1.049 166 K CA 1.859 58.056 56.287 -0.151 0.000 0.939 166 K CB -0.653 31.739 32.500 -0.180 0.000 0.721 166 K HN 0.345 nan 8.250 nan 0.000 0.441 167 I N 1.418 121.707 120.570 -0.468 0.000 2.185 167 I HA -0.330 3.843 4.170 0.005 0.000 0.246 167 I C 2.296 178.339 176.117 -0.124 0.000 1.088 167 I CA 1.497 62.427 61.300 -0.616 0.000 1.347 167 I CB -0.429 37.068 38.000 -0.837 0.000 1.041 167 I HN 0.162 nan 8.210 nan 0.000 0.415 168 L N -0.177 120.971 121.223 -0.125 0.000 2.209 168 L HA -0.096 4.246 4.340 0.005 0.000 0.207 168 L C 2.486 179.348 176.870 -0.014 0.000 1.094 168 L CA 0.641 55.432 54.840 -0.082 0.000 0.790 168 L CB -0.532 41.477 42.059 -0.083 0.000 0.932 168 L HN 0.239 nan 8.230 nan 0.000 0.447 169 E N 0.778 120.981 120.200 0.005 0.000 2.136 169 E HA -0.268 4.085 4.350 0.005 0.000 0.202 169 E C -0.626 176.012 176.600 0.063 0.000 1.019 169 E CA 1.999 58.419 56.400 0.033 0.000 0.819 169 E CB -0.543 29.174 29.700 0.029 0.000 0.739 169 E HN 0.321 nan 8.360 nan 0.000 0.458 170 P HA -0.144 nan 4.420 nan 0.000 0.214 170 P C 1.054 178.395 177.300 0.068 0.000 1.162 170 P CA 1.106 64.294 63.100 0.145 0.000 0.879 170 P CB -0.188 31.721 31.700 0.348 0.000 0.786 171 F N 0.339 120.169 119.950 -0.200 0.000 2.216 171 F HA -0.171 4.358 4.527 0.005 0.000 0.300 171 F C 2.220 177.953 175.800 -0.112 0.000 1.085 171 F CA 1.436 59.298 58.000 -0.229 0.000 1.326 171 F CB -0.174 38.567 39.000 -0.431 0.000 1.027 171 F HN -0.260 nan 8.300 nan 0.000 0.497 172 R N 0.411 120.976 120.500 0.109 0.000 2.061 172 R HA -0.126 4.216 4.340 0.005 0.000 0.230 172 R C 2.214 178.509 176.300 -0.008 0.000 1.140 172 R CA 1.636 57.776 56.100 0.066 0.000 0.940 172 R CB -0.554 29.781 30.300 0.059 0.000 0.839 172 R HN 0.268 nan 8.270 nan 0.000 0.429 173 K N 0.991 121.388 120.400 -0.006 0.000 2.147 173 K HA -0.210 4.112 4.320 0.005 0.000 0.205 173 K C 2.084 178.654 176.600 -0.049 0.000 1.049 173 K CA 1.676 57.953 56.287 -0.016 0.000 0.936 173 K CB -0.068 32.434 32.500 0.004 0.000 0.722 173 K HN 0.385 nan 8.250 nan 0.000 0.446 174 Q N 0.033 119.777 119.800 -0.092 0.000 2.425 174 Q HA 0.033 4.376 4.340 0.005 0.000 0.204 174 Q C -0.209 175.668 176.000 -0.205 0.000 0.933 174 Q CA 0.755 56.478 55.803 -0.133 0.000 0.939 174 Q CB 0.255 28.909 28.738 -0.141 0.000 1.044 174 Q HN 0.092 nan 8.270 nan 0.000 0.513 175 N N 0.311 118.876 118.700 -0.224 0.000 2.651 175 N HA 0.206 4.949 4.740 0.005 0.000 0.277 175 N C -2.545 172.912 175.510 -0.089 0.000 1.787 175 N CA -1.009 51.907 53.050 -0.222 0.000 0.818 175 N CB 1.612 39.817 38.487 -0.471 0.000 1.316 175 N HN 0.062 nan 8.380 nan 0.000 0.503 176 P HA -0.118 nan 4.420 nan 0.000 0.236 176 P C 0.365 177.661 177.300 -0.007 0.000 1.172 176 P CA 0.981 64.071 63.100 -0.017 0.000 0.759 176 P CB 0.077 31.766 31.700 -0.019 0.000 0.843 177 D N -1.277 119.115 120.400 -0.014 0.000 2.340 177 D HA -0.009 4.634 4.640 0.005 0.000 0.220 177 D C 0.440 176.754 176.300 0.025 0.000 1.039 177 D CA 0.279 54.277 54.000 -0.002 0.000 0.866 177 D CB 0.224 41.018 40.800 -0.011 0.000 0.913 177 D HN 0.222 nan 8.370 nan 0.000 0.523 178 I N 1.156 121.756 120.570 0.050 0.000 2.509 178 I HA 0.216 4.389 4.170 0.005 0.000 0.293 178 I C -0.425 175.753 176.117 0.103 0.000 1.020 178 I CA -1.239 60.126 61.300 0.108 0.000 1.088 178 I CB 2.567 40.691 38.000 0.207 0.000 1.267 178 I HN -0.298 nan 8.210 nan 0.000 0.430 179 V N 6.760 126.729 119.914 0.090 0.000 2.481 179 V HA 0.443 4.566 4.120 0.005 0.000 0.286 179 V C -0.269 175.895 176.094 0.117 0.000 1.042 179 V CA -0.491 61.854 62.300 0.075 0.000 0.928 179 V CB 1.704 33.541 31.823 0.024 0.000 0.986 179 V HN 0.406 nan 8.190 nan 0.000 0.462 180 I N 4.960 125.605 120.570 0.125 0.000 2.447 180 I HA 0.462 4.635 4.170 0.005 0.000 0.287 180 I C -1.102 175.154 176.117 0.232 0.000 1.023 180 I CA -0.368 61.018 61.300 0.144 0.000 1.083 180 I CB 1.687 39.733 38.000 0.075 0.000 1.245 180 I HN 0.625 nan 8.210 nan 0.000 0.434 181 Y N 5.939 126.323 120.300 0.140 0.000 2.391 181 Y HA 0.526 5.079 4.550 0.004 0.000 0.341 181 Y C -0.758 175.314 175.900 0.288 0.000 0.965 181 Y CA -0.836 57.380 58.100 0.193 0.000 1.067 181 Y CB 1.567 40.139 38.460 0.186 0.000 1.199 181 Y HN 0.587 nan 8.280 nan 0.000 0.450 182 Q N 5.863 125.463 119.800 -0.333 0.000 2.347 182 Q HA 0.289 4.631 4.340 0.005 0.000 0.262 182 Q C -2.186 173.581 176.000 -0.388 0.000 0.980 182 Q CA -0.796 54.849 55.803 -0.263 0.000 0.867 182 Q CB 1.045 29.720 28.738 -0.106 0.000 1.242 182 Q HN 0.788 nan 8.270 nan 0.000 0.453 183 Y N 6.987 127.154 120.300 -0.221 0.000 2.426 183 Y HA 0.279 4.832 4.550 0.004 0.000 0.325 183 Y C 0.083 176.052 175.900 0.115 0.000 0.989 183 Y CA -0.260 57.819 58.100 -0.035 0.000 1.284 183 Y CB 0.372 38.959 38.460 0.211 0.000 1.104 183 Y HN 0.949 nan 8.280 nan 0.000 0.481 184 M N 0.968 120.427 119.600 -0.236 0.000 7.319 184 M HA -0.426 4.057 4.480 0.005 0.000 0.311 184 M C 0.432 176.783 176.300 0.086 0.000 0.480 184 M CA 1.952 57.200 55.300 -0.088 0.000 1.311 184 M CB -0.898 31.684 32.600 -0.030 0.000 0.421 184 M HN 0.504 nan 8.290 nan 0.000 0.799 185 D N 1.404 121.888 120.400 0.141 0.000 2.351 185 D HA 0.023 4.666 4.640 0.005 0.000 0.216 185 D C -0.092 176.181 176.300 -0.045 0.000 0.968 185 D CA 1.639 55.681 54.000 0.070 0.000 0.899 185 D CB -0.488 40.343 40.800 0.052 0.000 0.907 185 D HN 0.522 nan 8.370 nan 0.000 0.514 186 D N -0.626 119.767 120.400 -0.010 0.000 2.299 186 D HA 0.498 5.140 4.640 0.005 0.000 0.243 186 D C -0.806 175.318 176.300 -0.293 0.000 0.982 186 D CA -0.847 53.042 54.000 -0.186 0.000 0.924 186 D CB 1.625 42.273 40.800 -0.255 0.000 1.238 186 D HN -0.217 nan 8.370 nan 0.000 0.484 187 L N 1.291 122.279 121.223 -0.391 0.000 2.376 187 L HA 0.394 4.737 4.340 0.005 0.000 0.275 187 L C -1.808 174.859 176.870 -0.340 0.000 0.987 187 L CA -0.745 53.929 54.840 -0.276 0.000 0.828 187 L CB 1.157 43.113 42.059 -0.173 0.000 1.249 187 L HN 0.421 nan 8.230 nan 0.000 0.409 188 Y N 4.219 124.576 120.300 0.095 0.000 2.353 188 Y HA 0.564 5.116 4.550 0.004 0.000 0.340 188 Y C -0.088 175.878 175.900 0.109 0.000 0.972 188 Y CA -0.882 57.297 58.100 0.131 0.000 1.157 188 Y CB 1.394 39.983 38.460 0.215 0.000 1.157 188 Y HN 0.203 nan 8.280 nan 0.000 0.495 189 V N 3.460 123.491 119.914 0.194 0.000 2.334 189 V HA 0.735 4.858 4.120 0.005 0.000 0.281 189 V C 0.342 176.572 176.094 0.228 0.000 1.016 189 V CA -0.734 61.663 62.300 0.162 0.000 0.832 189 V CB 1.177 33.040 31.823 0.067 0.000 0.999 189 V HN 0.926 nan 8.190 nan 0.000 0.439 190 G N 3.010 111.915 108.800 0.175 0.000 2.452 190 G HA2 0.754 4.716 3.960 0.005 0.000 0.324 190 G HA3 0.754 4.716 3.960 0.005 0.000 0.324 190 G C -0.554 174.394 174.900 0.081 0.000 1.214 190 G CA -0.341 44.819 45.100 0.101 0.000 0.947 190 G HN 0.919 nan 8.290 nan 0.000 0.478 191 S N 0.012 115.702 115.700 -0.015 0.000 2.579 191 S HA 0.455 4.927 4.470 0.005 0.000 0.272 191 S C -0.488 174.063 174.600 -0.083 0.000 1.141 191 S CA -0.811 57.395 58.200 0.012 0.000 0.843 191 S CB 2.381 65.688 63.200 0.178 0.000 1.122 191 S HN 0.391 nan 8.310 nan 0.000 0.468 192 D N 0.441 120.817 120.400 -0.039 0.000 2.350 192 D HA 0.148 4.791 4.640 0.005 0.000 0.213 192 D C 0.074 176.356 176.300 -0.029 0.000 1.031 192 D CA 0.249 54.219 54.000 -0.050 0.000 0.861 192 D CB -0.028 40.748 40.800 -0.040 0.000 0.926 192 D HN 0.289 nan 8.370 nan 0.000 0.520 193 L N 2.312 123.538 121.223 0.005 0.000 2.490 193 L HA 0.018 4.361 4.340 0.005 0.000 0.274 193 L C 0.971 177.865 176.870 0.040 0.000 1.201 193 L CA -0.175 54.687 54.840 0.036 0.000 0.869 193 L CB -0.003 42.106 42.059 0.083 0.000 1.123 193 L HN 0.032 nan 8.230 nan 0.000 0.484 194 E N 2.226 122.448 120.200 0.036 0.000 2.438 194 E HA -0.085 4.268 4.350 0.005 0.000 0.261 194 E C 1.162 177.815 176.600 0.088 0.000 1.103 194 E CA -0.142 56.281 56.400 0.039 0.000 0.959 194 E CB 0.288 30.004 29.700 0.026 0.000 0.958 194 E HN 0.442 nan 8.360 nan 0.000 0.447 195 I N 3.016 123.640 120.570 0.091 0.000 2.182 195 I HA -0.285 3.888 4.170 0.005 0.000 0.248 195 I C 1.865 178.060 176.117 0.130 0.000 1.073 195 I CA 2.661 64.043 61.300 0.137 0.000 1.335 195 I CB -0.915 37.150 38.000 0.108 0.000 1.031 195 I HN 0.839 nan 8.210 nan 0.000 0.420 196 G N -1.225 107.627 108.800 0.087 0.000 2.511 196 G HA2 -0.320 3.643 3.960 0.005 0.000 0.216 196 G HA3 -0.320 3.643 3.960 0.005 0.000 0.216 196 G C 1.466 176.410 174.900 0.074 0.000 1.218 196 G CA 0.954 46.094 45.100 0.067 0.000 0.788 196 G HN 0.425 nan 8.290 nan 0.000 0.560 197 Q N -0.614 119.234 119.800 0.079 0.000 2.124 197 Q HA -0.044 4.299 4.340 0.005 0.000 0.202 197 Q C 2.166 178.234 176.000 0.113 0.000 0.977 197 Q CA 1.637 57.487 55.803 0.079 0.000 0.850 197 Q CB -0.488 28.291 28.738 0.068 0.000 0.901 197 Q HN 0.782 nan 8.270 nan 0.000 0.429 198 H N 0.527 119.627 119.070 0.051 0.000 2.270 198 H HA -0.001 4.557 4.556 0.004 0.000 0.299 198 H C 1.824 177.190 175.328 0.064 0.000 1.077 198 H CA 1.918 58.003 56.048 0.062 0.000 1.294 198 H CB 0.141 29.939 29.762 0.059 0.000 1.371 198 H HN 0.060 nan 8.280 nan 0.000 0.491 199 R N -0.769 119.711 120.500 -0.034 0.000 2.083 199 R HA -0.118 4.225 4.340 0.005 0.000 0.237 199 R C 2.368 178.628 176.300 -0.066 0.000 1.137 199 R CA 1.980 58.024 56.100 -0.092 0.000 0.951 199 R CB -0.496 29.811 30.300 0.012 0.000 0.851 199 R HN 0.399 nan 8.270 nan 0.000 0.434 200 T N 0.794 115.344 114.554 -0.006 0.000 2.788 200 T HA -0.114 4.238 4.350 0.005 0.000 0.268 200 T C 1.680 176.400 174.700 0.033 0.000 1.044 200 T CA 1.228 63.337 62.100 0.016 0.000 1.139 200 T CB -0.064 68.823 68.868 0.031 0.000 0.867 200 T HN 0.041 nan 8.240 nan 0.000 0.454 201 K N 0.604 121.030 120.400 0.043 0.000 2.217 201 K HA 0.140 4.463 4.320 0.005 0.000 0.202 201 K C 1.926 178.609 176.600 0.138 0.000 1.051 201 K CA 0.450 56.822 56.287 0.143 0.000 0.952 201 K CB -0.351 32.251 32.500 0.169 0.000 0.736 201 K HN 0.218 nan 8.250 nan 0.000 0.453 202 I N 0.808 121.339 120.570 -0.065 0.000 2.193 202 I HA -0.166 4.007 4.170 0.005 0.000 0.240 202 I C 2.121 178.178 176.117 -0.099 0.000 1.084 202 I CA 1.169 62.375 61.300 -0.157 0.000 1.365 202 I CB -0.800 37.039 38.000 -0.267 0.000 1.064 202 I HN 0.275 nan 8.210 nan 0.000 0.410 203 E N 0.937 121.104 120.200 -0.054 0.000 2.118 203 E HA -0.275 4.078 4.350 0.005 0.000 0.195 203 E C 2.028 178.637 176.600 0.014 0.000 0.992 203 E CA 1.346 57.733 56.400 -0.022 0.000 0.804 203 E CB -0.055 29.642 29.700 -0.006 0.000 0.741 203 E HN 0.498 nan 8.360 nan 0.000 0.458 204 E N 0.167 120.405 120.200 0.064 0.000 2.051 204 E HA -0.167 4.185 4.350 0.005 0.000 0.192 204 E C 2.242 178.928 176.600 0.144 0.000 0.991 204 E CA 0.680 57.167 56.400 0.145 0.000 0.799 204 E CB -0.176 29.666 29.700 0.237 0.000 0.748 204 E HN 0.187 nan 8.360 nan 0.000 0.449 205 L N 1.298 122.513 121.223 -0.013 0.000 2.079 205 L HA -0.184 4.159 4.340 0.005 0.000 0.210 205 L C 2.360 179.139 176.870 -0.153 0.000 1.081 205 L CA 1.625 56.229 54.840 -0.393 0.000 0.752 205 L CB -0.662 40.820 42.059 -0.963 0.000 0.896 205 L HN 0.203 nan 8.230 nan 0.000 0.433 206 R N -0.444 119.998 120.500 -0.097 0.000 2.082 206 R HA -0.210 4.132 4.340 0.005 0.000 0.234 206 R C 2.241 178.553 176.300 0.019 0.000 1.136 206 R CA 2.084 58.154 56.100 -0.051 0.000 0.935 206 R CB -0.333 29.940 30.300 -0.045 0.000 0.842 206 R HN 0.565 nan 8.270 nan 0.000 0.430 207 Q N -0.868 118.961 119.800 0.047 0.000 2.133 207 Q HA -0.278 4.064 4.340 0.005 0.000 0.208 207 Q C 2.040 178.112 176.000 0.120 0.000 0.991 207 Q CA 2.045 57.892 55.803 0.073 0.000 0.867 207 Q CB -0.389 28.395 28.738 0.077 0.000 0.911 207 Q HN 0.551 nan 8.270 nan 0.000 0.417 208 H N 0.346 119.455 119.070 0.066 0.000 2.390 208 H HA -0.114 4.444 4.556 0.005 0.000 0.298 208 H C 1.876 177.293 175.328 0.148 0.000 1.106 208 H CA 1.531 57.653 56.048 0.122 0.000 1.297 208 H CB 0.049 29.878 29.762 0.113 0.000 1.375 208 H HN 0.118 nan 8.280 nan 0.000 0.509 209 L N -0.891 120.456 121.223 0.206 0.000 2.068 209 L HA -0.106 4.237 4.340 0.005 0.000 0.204 209 L C 2.133 179.091 176.870 0.146 0.000 1.076 209 L CA 0.290 55.214 54.840 0.140 0.000 0.753 209 L CB -0.277 41.798 42.059 0.027 0.000 0.910 209 L HN 0.244 nan 8.230 nan 0.000 0.439 210 L N 0.007 121.284 121.223 0.090 0.000 2.051 210 L HA -0.247 4.096 4.340 0.005 0.000 0.214 210 L C 2.662 179.584 176.870 0.086 0.000 1.076 210 L CA 1.629 56.510 54.840 0.069 0.000 0.758 210 L CB -1.033 41.050 42.059 0.039 0.000 0.890 210 L HN 0.233 nan 8.230 nan 0.000 0.433 211 R N -1.345 119.209 120.500 0.090 0.000 2.200 211 R HA -0.182 4.161 4.340 0.005 0.000 0.234 211 R C 0.505 176.815 176.300 0.016 0.000 1.127 211 R CA 0.552 56.672 56.100 0.033 0.000 0.989 211 R CB -0.194 30.101 30.300 -0.009 0.000 0.869 211 R HN 0.239 nan 8.270 nan 0.000 0.459 234 L N 1.913 122.986 121.223 -0.251 0.000 2.304 234 L HA 0.547 4.890 4.340 0.005 0.000 0.268 234 L C -0.309 176.175 176.870 -0.644 0.000 1.010 234 L CA -0.480 54.214 54.840 -0.245 0.000 0.813 234 L CB 0.782 42.863 42.059 0.038 0.000 1.315 234 L HN 0.437 nan 8.230 nan 0.000 0.445 235 H N 0.419 119.450 119.070 -0.064 0.000 2.895 235 H HA 0.203 4.762 4.556 0.004 0.000 0.282 235 H C -2.149 172.791 175.328 -0.646 0.000 1.338 235 H CA -1.424 54.481 56.048 -0.239 0.000 1.595 235 H CB 1.158 30.845 29.762 -0.124 0.000 1.771 235 H HN 0.301 nan 8.280 nan 0.000 0.573 236 P HA -0.225 nan 4.420 nan 0.000 0.218 236 P C 1.302 177.911 177.300 -1.153 0.000 1.165 236 P CA 1.605 63.970 63.100 -1.226 0.000 0.922 236 P CB 0.546 31.878 31.700 -0.614 0.000 0.794 237 D N -1.951 118.105 120.400 -0.573 0.000 2.339 237 D HA -0.018 4.625 4.640 0.005 0.000 0.217 237 D C 1.578 177.750 176.300 -0.213 0.000 1.050 237 D CA 0.317 54.120 54.000 -0.329 0.000 0.856 237 D CB -0.386 40.301 40.800 -0.189 0.000 0.922 237 D HN 0.013 nan 8.370 nan 0.000 0.518 238 K N -0.406 119.824 120.400 -0.284 0.000 2.442 238 K HA -0.088 4.234 4.320 0.005 0.000 0.198 238 K C 0.129 176.800 176.600 0.117 0.000 1.044 238 K CA 0.391 56.633 56.287 -0.076 0.000 0.948 238 K CB 0.059 32.533 32.500 -0.043 0.000 0.762 238 K HN 0.132 nan 8.250 nan 0.000 0.472 239 W N 2.942 124.271 121.300 0.049 0.000 1.395 239 W HA 0.068 4.732 4.660 0.005 0.000 0.451 239 W C -0.197 176.354 176.519 0.054 0.000 0.619 239 W CA -0.520 56.864 57.345 0.064 0.000 2.212 239 W CB -1.703 27.793 29.460 0.060 0.000 1.537 239 W HN -0.070 nan 8.180 nan 0.000 0.275 240 T N -1.924 112.764 114.554 0.224 0.000 2.851 240 T HA 0.346 4.699 4.350 0.005 0.000 0.298 240 T C 0.276 175.063 174.700 0.145 0.000 0.977 240 T CA -0.746 61.444 62.100 0.150 0.000 1.126 240 T CB 1.872 70.800 68.868 0.100 0.000 0.916 240 T HN -0.104 nan 8.240 nan 0.000 0.529 241 V N 4.342 124.338 119.914 0.135 0.000 2.599 241 V HA 0.068 4.191 4.120 0.005 0.000 0.300 241 V C 0.702 176.859 176.094 0.105 0.000 1.034 241 V CA -0.104 62.269 62.300 0.121 0.000 1.115 241 V CB 0.323 32.229 31.823 0.140 0.000 0.934 241 V HN 0.827 nan 8.190 nan 0.000 0.485 242 Q N 6.438 126.289 119.800 0.086 0.000 2.235 242 Q HA 0.405 4.748 4.340 0.005 0.000 0.250 242 Q C -2.155 173.892 176.000 0.078 0.000 0.909 242 Q CA -1.684 54.162 55.803 0.071 0.000 0.910 242 Q CB 1.660 30.427 28.738 0.048 0.000 1.223 242 Q HN 0.530 nan 8.270 nan 0.000 0.432 243 P HA 0.242 nan 4.420 nan 0.000 0.276 243 P C -0.384 176.907 177.300 -0.015 0.000 1.252 243 P CA -0.452 62.679 63.100 0.052 0.000 0.802 243 P CB 0.996 32.717 31.700 0.036 0.000 1.035 244 I N 1.575 122.109 120.570 -0.060 0.000 2.301 244 I HA 0.150 4.323 4.170 0.005 0.000 0.292 244 I C 0.628 176.630 176.117 -0.192 0.000 1.046 244 I CA -0.582 60.575 61.300 -0.240 0.000 1.282 244 I CB 0.873 38.597 38.000 -0.459 0.000 1.409 244 I HN 0.078 nan 8.210 nan 0.000 0.484 245 V N 8.508 128.319 119.914 -0.172 0.000 2.509 245 V HA 0.451 4.574 4.120 0.005 0.000 0.284 245 V C -0.079 175.952 176.094 -0.104 0.000 1.047 245 V CA -0.498 61.740 62.300 -0.103 0.000 0.952 245 V CB 1.789 33.573 31.823 -0.065 0.000 0.988 245 V HN 0.518 nan 8.190 nan 0.000 0.469 246 L N 8.370 129.571 121.223 -0.037 0.000 2.334 246 L HA 0.569 4.912 4.340 0.005 0.000 0.275 246 L C -1.864 175.042 176.870 0.061 0.000 1.036 246 L CA -1.796 53.057 54.840 0.022 0.000 0.807 246 L CB 1.761 43.862 42.059 0.071 0.000 1.231 246 L HN 0.564 nan 8.230 nan 0.000 0.438 247 P HA 0.102 nan 4.420 nan 0.000 0.270 247 P C -1.128 176.240 177.300 0.113 0.000 1.223 247 P CA -0.208 62.916 63.100 0.040 0.000 0.785 247 P CB 0.884 32.570 31.700 -0.023 0.000 0.923 248 E N 1.176 121.358 120.200 -0.030 0.000 2.246 248 E HA 0.327 4.679 4.350 0.005 0.000 0.266 248 E C -0.490 175.967 176.600 -0.238 0.000 0.880 248 E CA -0.847 55.563 56.400 0.016 0.000 0.762 248 E CB 1.775 31.508 29.700 0.055 0.000 1.180 248 E HN 0.321 nan 8.360 nan 0.000 0.416 249 K N 1.808 121.946 120.400 -0.437 0.000 2.400 249 K HA 0.322 4.645 4.320 0.005 0.000 0.246 249 K C 0.018 176.473 176.600 -0.241 0.000 0.995 249 K CA -0.764 55.177 56.287 -0.577 0.000 0.840 249 K CB 1.424 33.182 32.500 -1.237 0.000 1.293 249 K HN 0.325 nan 8.250 nan 0.000 0.445 250 D N 0.440 120.740 120.400 -0.167 0.000 2.162 250 D HA -0.049 4.593 4.640 0.005 0.000 0.205 250 D C 0.215 176.533 176.300 0.031 0.000 0.964 250 D CA 1.188 55.172 54.000 -0.026 0.000 0.847 250 D CB 0.326 41.106 40.800 -0.033 0.000 0.988 250 D HN 0.516 nan 8.370 nan 0.000 0.480 251 S N -0.634 115.032 115.700 -0.055 0.000 2.538 251 S HA 0.546 5.019 4.470 0.005 0.000 0.288 251 S C -1.187 173.387 174.600 -0.044 0.000 1.108 251 S CA -1.016 57.214 58.200 0.050 0.000 0.971 251 S CB 1.340 64.556 63.200 0.028 0.000 1.041 251 S HN 0.047 nan 8.310 nan 0.000 0.483 252 W N 1.724 123.021 121.300 -0.004 0.000 2.551 252 W HA 0.625 5.288 4.660 0.005 0.000 0.330 252 W C 0.639 177.157 176.519 -0.003 0.000 1.063 252 W CA -0.456 56.887 57.345 -0.004 0.000 1.222 252 W CB 1.616 31.074 29.460 -0.003 0.000 1.349 252 W HN 0.849 nan 8.180 nan 0.000 0.536 253 T N -2.289 112.382 114.554 0.195 0.000 2.948 253 T HA 0.357 4.710 4.350 0.005 0.000 0.285 253 T C 0.765 175.542 174.700 0.129 0.000 1.019 253 T CA -0.799 61.372 62.100 0.118 0.000 1.013 253 T CB 1.159 70.062 68.868 0.057 0.000 1.117 253 T HN 0.201 nan 8.240 nan 0.000 0.533 254 V N 1.425 121.388 119.914 0.082 0.000 2.332 254 V HA -0.216 3.907 4.120 0.005 0.000 0.248 254 V C 2.830 178.966 176.094 0.071 0.000 1.055 254 V CA 2.272 64.612 62.300 0.067 0.000 1.038 254 V CB -1.200 30.648 31.823 0.043 0.000 0.651 254 V HN 1.008 nan 8.190 nan 0.000 0.450 255 N N 0.044 118.781 118.700 0.062 0.000 2.084 255 N HA -0.225 4.518 4.740 0.005 0.000 0.190 255 N C 1.579 177.139 175.510 0.082 0.000 1.030 255 N CA 1.800 54.883 53.050 0.055 0.000 0.849 255 N CB -0.088 38.420 38.487 0.035 0.000 1.012 255 N HN 0.451 nan 8.380 nan 0.000 0.423 256 D N 1.209 121.676 120.400 0.110 0.000 2.106 256 D HA -0.164 4.478 4.640 0.005 0.000 0.191 256 D C 2.105 178.560 176.300 0.258 0.000 0.997 256 D CA 0.831 54.937 54.000 0.176 0.000 0.834 256 D CB -0.393 40.532 40.800 0.209 0.000 0.956 256 D HN 0.315 nan 8.370 nan 0.000 0.448 257 I N 1.033 121.752 120.570 0.248 0.000 2.163 257 I HA -0.250 3.923 4.170 0.005 0.000 0.243 257 I C 2.401 178.575 176.117 0.094 0.000 1.085 257 I CA 1.216 62.605 61.300 0.148 0.000 1.347 257 I CB -1.276 36.764 38.000 0.068 0.000 1.044 257 I HN 0.164 nan 8.210 nan 0.000 0.408 258 Q N 0.628 120.475 119.800 0.079 0.000 2.077 258 Q HA -0.245 4.097 4.340 0.005 0.000 0.206 258 Q C 2.281 178.319 176.000 0.064 0.000 0.989 258 Q CA 1.834 57.671 55.803 0.056 0.000 0.853 258 Q CB -0.149 28.616 28.738 0.046 0.000 0.907 258 Q HN 0.524 nan 8.270 nan 0.000 0.418 259 K N 0.171 120.618 120.400 0.079 0.000 2.026 259 K HA -0.166 4.157 4.320 0.005 0.000 0.208 259 K C 2.073 178.734 176.600 0.101 0.000 1.048 259 K CA 0.998 57.331 56.287 0.077 0.000 0.929 259 K CB -0.254 32.288 32.500 0.071 0.000 0.713 259 K HN 0.059 nan 8.250 nan 0.000 0.439 260 L N 1.203 122.507 121.223 0.135 0.000 1.989 260 L HA -0.191 4.151 4.340 0.005 0.000 0.211 260 L C 2.100 179.033 176.870 0.105 0.000 1.071 260 L CA 1.556 56.484 54.840 0.147 0.000 0.749 260 L CB -0.486 41.678 42.059 0.176 0.000 0.890 260 L HN -0.065 nan 8.230 nan 0.000 0.431 261 V N 0.134 120.088 119.914 0.066 0.000 2.287 261 V HA -0.284 3.839 4.120 0.005 0.000 0.248 261 V C 2.607 178.735 176.094 0.056 0.000 1.053 261 V CA 1.928 64.252 62.300 0.040 0.000 1.027 261 V CB -1.639 30.195 31.823 0.019 0.000 0.646 261 V HN 0.671 nan 8.190 nan 0.000 0.447 262 G N -0.571 108.268 108.800 0.065 0.000 2.446 262 G HA2 -0.307 3.656 3.960 0.005 0.000 0.217 262 G HA3 -0.307 3.656 3.960 0.005 0.000 0.217 262 G C 1.621 176.585 174.900 0.108 0.000 1.168 262 G CA 1.180 46.322 45.100 0.071 0.000 0.771 262 G HN 0.401 nan 8.290 nan 0.000 0.551 263 K N 0.239 120.724 120.400 0.142 0.000 2.009 263 K HA 0.026 4.349 4.320 0.005 0.000 0.210 263 K C 2.552 179.276 176.600 0.208 0.000 1.049 263 K CA 0.905 57.343 56.287 0.251 0.000 0.929 263 K CB -0.731 31.979 32.500 0.349 0.000 0.714 263 K HN 0.369 nan 8.250 nan 0.000 0.440 264 L N 0.402 121.720 121.223 0.159 0.000 1.994 264 L HA -0.225 4.118 4.340 0.005 0.000 0.208 264 L C 2.230 179.074 176.870 -0.044 0.000 1.071 264 L CA 1.665 56.537 54.840 0.055 0.000 0.745 264 L CB -0.722 41.368 42.059 0.052 0.000 0.892 264 L HN 0.280 nan 8.230 nan 0.000 0.431 265 N N -0.370 118.327 118.700 -0.006 0.000 2.060 265 N HA -0.302 4.440 4.740 0.005 0.000 0.195 265 N C 1.697 177.157 175.510 -0.083 0.000 1.028 265 N CA 1.964 54.990 53.050 -0.039 0.000 0.861 265 N CB -0.374 38.114 38.487 0.002 0.000 1.029 265 N HN 0.402 nan 8.380 nan 0.000 0.428 266 W N 0.885 122.051 121.300 -0.224 0.000 2.379 266 W HA 0.042 4.705 4.660 0.005 0.000 0.307 266 W C 2.274 178.492 176.519 -0.501 0.000 1.200 266 W CA 2.002 59.169 57.345 -0.298 0.000 1.297 266 W CB -0.679 28.642 29.460 -0.232 0.000 1.140 266 W HN 0.159 nan 8.180 nan 0.000 0.507 267 A N 0.301 122.864 122.820 -0.427 0.000 2.076 267 A HA -0.248 4.075 4.320 0.005 0.000 0.220 267 A C 2.008 179.225 177.584 -0.613 0.000 1.160 267 A CA 2.278 53.787 52.037 -0.880 0.000 0.653 267 A CB -1.495 16.805 19.000 -1.167 0.000 0.801 267 A HN 0.443 nan 8.150 nan 0.000 0.455 268 S N -0.529 114.900 115.700 -0.452 0.000 2.500 268 S HA -0.216 4.257 4.470 0.005 0.000 0.239 268 S C 1.652 175.970 174.600 -0.470 0.000 0.989 268 S CA 1.252 59.250 58.200 -0.336 0.000 0.951 268 S CB -0.478 62.575 63.200 -0.244 0.000 0.759 268 S HN 0.726 nan 8.310 nan 0.000 0.523 269 Q N 0.288 119.619 119.800 -0.782 0.000 2.297 269 Q HA 0.148 4.491 4.340 0.005 0.000 0.204 269 Q C 1.837 177.294 176.000 -0.905 0.000 0.962 269 Q CA 1.298 56.508 55.803 -0.988 0.000 0.879 269 Q CB -0.261 27.465 28.738 -1.687 0.000 0.947 269 Q HN 0.676 nan 8.270 nan 0.000 0.462 270 I N -1.590 118.517 120.570 -0.772 0.000 2.685 270 I HA -0.066 4.107 4.170 0.005 0.000 0.251 270 I C -0.053 175.749 176.117 -0.525 0.000 1.102 270 I CA 0.382 61.335 61.300 -0.578 0.000 1.442 270 I CB 0.423 38.145 38.000 -0.463 0.000 1.194 270 I HN 0.010 nan 8.210 nan 0.000 0.448 271 Y N 1.157 121.297 120.300 -0.267 0.000 2.587 271 Y HA 0.326 4.879 4.550 0.004 0.000 0.328 271 Y C -2.005 173.777 175.900 -0.197 0.000 0.980 271 Y CA -2.452 55.539 58.100 -0.181 0.000 1.272 271 Y CB 0.299 38.692 38.460 -0.111 0.000 1.094 271 Y HN -0.072 nan 8.280 nan 0.000 0.503 272 P HA -0.064 nan 4.420 nan 0.000 0.234 272 P C 1.451 178.715 177.300 -0.059 0.000 1.167 272 P CA 1.040 64.080 63.100 -0.099 0.000 0.763 272 P CB 0.439 32.072 31.700 -0.111 0.000 0.835 273 G N -0.781 108.007 108.800 -0.020 0.000 2.813 273 G HA2 0.004 3.967 3.960 0.005 0.000 0.209 273 G HA3 0.004 3.967 3.960 0.005 0.000 0.209 273 G C 0.524 175.406 174.900 -0.031 0.000 1.150 273 G CA -0.165 44.922 45.100 -0.022 0.000 0.785 273 G HN 0.238 nan 8.290 nan 0.000 0.535 274 I N 1.136 121.685 120.570 -0.034 0.000 2.517 274 I HA 0.175 4.348 4.170 0.005 0.000 0.285 274 I C 0.039 176.123 176.117 -0.055 0.000 1.106 274 I CA 0.075 61.347 61.300 -0.047 0.000 1.402 274 I CB 0.989 38.958 38.000 -0.052 0.000 1.399 274 I HN -0.100 nan 8.210 nan 0.000 0.535 275 K N 4.461 124.831 120.400 -0.049 0.000 2.203 275 K HA 0.477 4.800 4.320 0.005 0.000 0.251 275 K C 0.032 176.603 176.600 -0.048 0.000 0.944 275 K CA -0.470 55.787 56.287 -0.050 0.000 0.829 275 K CB 2.628 35.101 32.500 -0.045 0.000 1.125 275 K HN 0.316 nan 8.250 nan 0.000 0.430 276 V N 3.189 123.074 119.914 -0.047 0.000 3.337 276 V HA 0.113 4.235 4.120 0.005 0.000 0.307 276 V C 1.136 177.204 176.094 -0.044 0.000 1.505 276 V CA 0.205 62.479 62.300 -0.045 0.000 1.072 276 V CB -0.058 31.744 31.823 -0.036 0.000 0.929 276 V HN 0.680 nan 8.190 nan 0.000 0.455 277 R N -0.240 120.235 120.500 -0.043 0.000 2.070 277 R HA -0.137 4.206 4.340 0.005 0.000 0.233 277 R C 2.162 178.437 176.300 -0.042 0.000 1.137 277 R CA 1.855 57.932 56.100 -0.039 0.000 0.945 277 R CB -0.159 30.119 30.300 -0.035 0.000 0.845 277 R HN 0.422 nan 8.270 nan 0.000 0.430 278 Q N 0.619 120.390 119.800 -0.049 0.000 2.181 278 Q HA -0.151 4.192 4.340 0.005 0.000 0.205 278 Q C 2.210 178.171 176.000 -0.065 0.000 0.980 278 Q CA 1.411 57.181 55.803 -0.054 0.000 0.862 278 Q CB -0.231 28.471 28.738 -0.060 0.000 0.905 278 Q HN 0.409 nan 8.270 nan 0.000 0.429 279 L N -1.028 120.151 121.223 -0.074 0.000 2.068 279 L HA -0.125 4.217 4.340 0.005 0.000 0.204 279 L C 2.614 179.450 176.870 -0.056 0.000 1.076 279 L CA 0.611 55.399 54.840 -0.087 0.000 0.753 279 L CB -0.543 41.455 42.059 -0.103 0.000 0.910 279 L HN 0.186 nan 8.230 nan 0.000 0.439 280 C N 0.214 119.489 119.300 -0.042 0.000 2.411 280 C HA -0.174 4.289 4.460 0.005 0.000 0.279 280 C C 2.840 177.815 174.990 -0.025 0.000 1.288 280 C CA 0.936 59.938 59.018 -0.027 0.000 1.764 280 C CB -0.722 27.003 27.740 -0.024 0.000 1.974 280 C HN 0.389 nan 8.230 nan 0.000 0.498 281 K N 0.234 120.615 120.400 -0.030 0.000 2.097 281 K HA -0.077 4.246 4.320 0.005 0.000 0.206 281 K C 1.699 178.285 176.600 -0.023 0.000 1.049 281 K CA 1.133 57.404 56.287 -0.026 0.000 0.933 281 K CB -0.193 32.289 32.500 -0.029 0.000 0.717 281 K HN 0.530 nan 8.250 nan 0.000 0.442 282 L N 0.385 121.590 121.223 -0.030 0.000 2.275 282 L HA -0.128 4.215 4.340 0.005 0.000 0.215 282 L C 1.621 178.484 176.870 -0.012 0.000 1.119 282 L CA 0.287 55.113 54.840 -0.024 0.000 0.790 282 L CB -0.216 41.820 42.059 -0.038 0.000 0.919 282 L HN 0.102 nan 8.230 nan 0.000 0.443 283 L N -0.232 120.984 121.223 -0.011 0.000 2.599 283 L HA 0.096 4.439 4.340 0.005 0.000 0.230 283 L C 1.283 178.153 176.870 -0.001 0.000 1.141 283 L CA 0.708 55.547 54.840 -0.001 0.000 0.877 283 L CB -0.770 41.289 42.059 0.000 0.000 1.009 283 L HN 0.101 nan 8.230 nan 0.000 0.447 284 R N 0.401 120.899 120.500 -0.004 0.000 2.347 284 R HA 0.466 4.809 4.340 0.005 0.000 0.304 284 R C -0.178 176.122 176.300 -0.001 0.000 1.072 284 R CA 0.681 56.779 56.100 -0.003 0.000 0.980 284 R CB 0.165 30.461 30.300 -0.006 0.000 0.986 284 R HN 0.258 nan 8.270 nan 0.000 0.448 285 G N 1.981 110.782 108.800 0.001 0.000 2.697 285 G HA2 -0.198 3.765 3.960 0.005 0.000 0.684 285 G HA3 -0.198 3.765 3.960 0.005 0.000 0.684 285 G C -0.293 174.610 174.900 0.005 0.000 1.274 285 G CA -0.415 44.686 45.100 0.003 0.000 0.806 285 G HN 0.590 nan 8.290 nan 0.000 0.644 286 T N 0.029 114.586 114.554 0.005 0.000 4.475 286 T HA 0.438 4.791 4.350 0.005 0.000 0.254 286 T C 0.620 175.324 174.700 0.008 0.000 1.160 286 T CA -0.030 62.074 62.100 0.006 0.000 1.091 286 T CB -0.056 68.815 68.868 0.005 0.000 1.377 286 T HN 0.597 nan 8.240 nan 0.000 1.057 287 K N 1.199 121.604 120.400 0.010 0.000 2.098 287 K HA 0.631 4.954 4.320 0.005 0.000 0.257 287 K C 0.487 177.094 176.600 0.013 0.000 0.999 287 K CA -0.809 55.484 56.287 0.011 0.000 0.924 287 K CB 1.107 33.616 32.500 0.014 0.000 1.028 287 K HN 0.528 nan 8.250 nan 0.000 0.466 288 A N 1.841 124.668 122.820 0.013 0.000 2.425 288 A HA 0.054 4.377 4.320 0.005 0.000 0.249 288 A C 1.080 178.674 177.584 0.017 0.000 1.084 288 A CA -0.355 51.690 52.037 0.013 0.000 0.781 288 A CB 0.116 19.122 19.000 0.010 0.000 1.019 288 A HN 0.616 nan 8.150 nan 0.000 0.490 289 L N 2.290 123.523 121.223 0.016 0.000 2.079 289 L HA -0.162 4.181 4.340 0.005 0.000 0.210 289 L C 2.812 179.695 176.870 0.022 0.000 1.081 289 L CA 2.800 57.652 54.840 0.020 0.000 0.752 289 L CB -1.222 40.847 42.059 0.017 0.000 0.896 289 L HN 0.927 nan 8.230 nan 0.000 0.433 290 T N -3.376 111.188 114.554 0.016 0.000 3.085 290 T HA -0.052 4.300 4.350 0.005 0.000 0.263 290 T C 0.843 175.554 174.700 0.018 0.000 1.127 290 T CA -0.098 62.011 62.100 0.014 0.000 1.103 290 T CB -0.435 68.437 68.868 0.006 0.000 0.921 290 T HN 0.251 nan 8.240 nan 0.000 0.510 291 E N 2.101 122.315 120.200 0.022 0.000 2.480 291 E HA 0.183 4.536 4.350 0.005 0.000 0.258 291 E C -0.524 176.098 176.600 0.037 0.000 0.984 291 E CA -0.245 56.170 56.400 0.025 0.000 0.930 291 E CB 0.391 30.105 29.700 0.023 0.000 0.936 291 E HN 0.187 nan 8.360 nan 0.000 0.466 292 V N 6.617 126.553 119.914 0.037 0.000 2.530 292 V HA 0.232 4.355 4.120 0.005 0.000 0.282 292 V C 0.510 176.639 176.094 0.059 0.000 1.048 292 V CA -0.158 62.174 62.300 0.053 0.000 0.997 292 V CB 0.410 32.258 31.823 0.041 0.000 0.987 292 V HN 0.626 nan 8.190 nan 0.000 0.477 293 I N 6.820 127.442 120.570 0.087 0.000 2.436 293 I HA 0.418 4.591 4.170 0.005 0.000 0.289 293 I C -2.296 173.869 176.117 0.079 0.000 1.010 293 I CA -1.892 59.449 61.300 0.070 0.000 1.098 293 I CB 2.759 40.794 38.000 0.057 0.000 1.266 293 I HN 0.476 nan 8.210 nan 0.000 0.434 294 P HA 0.298 nan 4.420 nan 0.000 0.286 294 P C -1.062 176.238 177.300 0.001 0.000 1.269 294 P CA -0.521 62.603 63.100 0.040 0.000 0.787 294 P CB 1.098 32.815 31.700 0.028 0.000 0.920 295 L N 2.928 124.137 121.223 -0.024 0.000 2.367 295 L HA 0.269 4.612 4.340 0.005 0.000 0.275 295 L C 1.546 178.380 176.870 -0.059 0.000 1.129 295 L CA 0.159 54.947 54.840 -0.087 0.000 0.839 295 L CB -0.341 41.617 42.059 -0.168 0.000 1.133 295 L HN 0.424 nan 8.230 nan 0.000 0.453 296 T N -1.888 112.628 114.554 -0.063 0.000 2.913 296 T HA 0.141 4.494 4.350 0.005 0.000 0.297 296 T C 0.960 175.630 174.700 -0.050 0.000 1.029 296 T CA -0.603 61.469 62.100 -0.046 0.000 1.104 296 T CB 0.997 69.840 68.868 -0.042 0.000 0.964 296 T HN 0.668 nan 8.240 nan 0.000 0.532 297 E N 0.802 120.981 120.200 -0.036 0.000 2.219 297 E HA -0.172 4.181 4.350 0.005 0.000 0.198 297 E C 1.672 178.248 176.600 -0.040 0.000 0.998 297 E CA 1.450 57.830 56.400 -0.033 0.000 0.818 297 E CB -0.165 29.521 29.700 -0.022 0.000 0.741 297 E HN 0.810 nan 8.360 nan 0.000 0.477 298 E N -0.359 119.816 120.200 -0.042 0.000 2.072 298 E HA -0.019 4.333 4.350 0.005 0.000 0.190 298 E C 1.899 178.464 176.600 -0.059 0.000 0.982 298 E CA 1.188 57.562 56.400 -0.043 0.000 0.803 298 E CB -0.477 29.200 29.700 -0.039 0.000 0.755 298 E HN 0.344 nan 8.360 nan 0.000 0.453 299 A N 1.448 124.224 122.820 -0.074 0.000 1.877 299 A HA -0.228 4.095 4.320 0.005 0.000 0.216 299 A C 2.006 179.518 177.584 -0.120 0.000 1.186 299 A CA 1.503 53.478 52.037 -0.104 0.000 0.620 299 A CB -0.468 18.455 19.000 -0.127 0.000 0.822 299 A HN 0.128 nan 8.150 nan 0.000 0.443 300 E N -0.557 119.577 120.200 -0.110 0.000 2.070 300 E HA -0.248 4.105 4.350 0.005 0.000 0.197 300 E C 2.000 178.555 176.600 -0.076 0.000 1.004 300 E CA 1.568 57.907 56.400 -0.101 0.000 0.805 300 E CB -0.480 29.180 29.700 -0.066 0.000 0.744 300 E HN 0.532 nan 8.360 nan 0.000 0.451 301 L N 1.654 122.841 121.223 -0.059 0.000 1.994 301 L HA -0.195 4.148 4.340 0.005 0.000 0.208 301 L C 2.402 179.241 176.870 -0.051 0.000 1.071 301 L CA 2.154 56.967 54.840 -0.045 0.000 0.745 301 L CB -0.643 41.394 42.059 -0.036 0.000 0.892 301 L HN 0.100 nan 8.230 nan 0.000 0.431 302 E N -0.536 119.628 120.200 -0.060 0.000 2.086 302 E HA -0.303 4.050 4.350 0.005 0.000 0.200 302 E C 2.309 178.869 176.600 -0.067 0.000 1.012 302 E CA 2.127 58.490 56.400 -0.061 0.000 0.812 302 E CB -0.355 29.304 29.700 -0.069 0.000 0.743 302 E HN 0.613 nan 8.360 nan 0.000 0.453 303 L N 0.060 121.229 121.223 -0.089 0.000 2.005 303 L HA -0.165 4.178 4.340 0.005 0.000 0.207 303 L C 2.577 179.413 176.870 -0.057 0.000 1.072 303 L CA 1.380 56.164 54.840 -0.093 0.000 0.744 303 L CB -0.412 41.553 42.059 -0.156 0.000 0.895 303 L HN 0.255 nan 8.230 nan 0.000 0.433 304 A N -0.583 122.208 122.820 -0.049 0.000 1.917 304 A HA -0.329 3.994 4.320 0.005 0.000 0.219 304 A C 2.152 179.720 177.584 -0.027 0.000 1.182 304 A CA 2.224 54.244 52.037 -0.028 0.000 0.633 304 A CB -0.688 18.298 19.000 -0.023 0.000 0.819 304 A HN 0.591 nan 8.150 nan 0.000 0.448 305 E N -0.455 119.725 120.200 -0.033 0.000 2.077 305 E HA -0.201 4.151 4.350 0.005 0.000 0.193 305 E C 1.796 178.373 176.600 -0.039 0.000 0.989 305 E CA 1.173 57.555 56.400 -0.031 0.000 0.800 305 E CB -0.089 29.592 29.700 -0.032 0.000 0.746 305 E HN 0.586 nan 8.360 nan 0.000 0.452 306 N N 0.586 119.260 118.700 -0.043 0.000 2.120 306 N HA -0.127 4.616 4.740 0.005 0.000 0.188 306 N C 1.713 177.188 175.510 -0.058 0.000 1.024 306 N CA 0.965 53.985 53.050 -0.050 0.000 0.852 306 N CB -0.226 38.240 38.487 -0.035 0.000 1.003 306 N HN 0.156 nan 8.380 nan 0.000 0.424 307 R N 0.914 121.391 120.500 -0.038 0.000 2.091 307 R HA -0.079 4.264 4.340 0.005 0.000 0.238 307 R C 1.809 178.079 176.300 -0.049 0.000 1.136 307 R CA 0.924 57.004 56.100 -0.034 0.000 0.959 307 R CB -0.122 30.171 30.300 -0.012 0.000 0.856 307 R HN 0.295 nan 8.270 nan 0.000 0.437 308 E N 0.893 121.068 120.200 -0.041 0.000 2.038 308 E HA -0.194 4.158 4.350 0.005 0.000 0.195 308 E C 2.087 178.653 176.600 -0.056 0.000 1.000 308 E CA 1.289 57.669 56.400 -0.033 0.000 0.803 308 E CB -0.226 29.463 29.700 -0.019 0.000 0.750 308 E HN 0.389 nan 8.360 nan 0.000 0.448 309 I N 0.988 121.504 120.570 -0.090 0.000 2.335 309 I HA -0.260 3.912 4.170 0.005 0.000 0.251 309 I C 2.270 178.193 176.117 -0.323 0.000 1.129 309 I CA 0.876 62.088 61.300 -0.147 0.000 1.402 309 I CB -0.285 37.626 38.000 -0.147 0.000 1.069 309 I HN 0.045 nan 8.210 nan 0.000 0.424 310 L N 0.289 121.325 121.223 -0.313 0.000 2.554 310 L HA -0.050 4.293 4.340 0.005 0.000 0.226 310 L C 2.116 178.909 176.870 -0.128 0.000 1.137 310 L CA 0.529 55.164 54.840 -0.342 0.000 0.863 310 L CB -0.461 41.484 42.059 -0.191 0.000 0.985 310 L HN 0.165 nan 8.230 nan 0.000 0.451 311 K N 0.432 120.792 120.400 -0.066 0.000 2.515 311 K HA 0.002 4.325 4.320 0.005 0.000 0.196 311 K C -0.003 176.627 176.600 0.051 0.000 1.038 311 K CA 0.694 56.980 56.287 -0.001 0.000 0.967 311 K CB 0.222 32.727 32.500 0.008 0.000 0.780 311 K HN 0.372 nan 8.250 nan 0.000 0.483 312 E N -0.284 119.966 120.200 0.084 0.000 2.392 312 E HA 0.202 4.555 4.350 0.005 0.000 0.279 312 E C -2.752 174.021 176.600 0.289 0.000 0.964 312 E CA -2.039 54.460 56.400 0.166 0.000 0.777 312 E CB 2.412 32.214 29.700 0.170 0.000 1.249 312 E HN -0.109 nan 8.360 nan 0.000 0.449 313 P HA -0.031 nan 4.420 nan 0.000 0.269 313 P C -0.052 177.389 177.300 0.234 0.000 1.209 313 P CA -0.197 63.078 63.100 0.292 0.000 0.776 313 P CB 0.675 32.505 31.700 0.217 0.000 0.876 314 V N 4.446 124.378 119.914 0.030 0.000 2.694 314 V HA -0.049 4.074 4.120 0.005 0.000 0.306 314 V C 0.641 176.764 176.094 0.049 0.000 1.054 314 V CA 0.249 62.456 62.300 -0.156 0.000 1.161 314 V CB -0.757 30.794 31.823 -0.454 0.000 0.916 314 V HN 0.519 nan 8.190 nan 0.000 0.490 315 H N 4.611 123.685 119.070 0.007 0.000 2.671 315 H HA 0.471 5.029 4.556 0.005 0.000 0.372 315 H C 1.345 176.672 175.328 -0.003 0.000 1.227 315 H CA -0.182 55.882 56.048 0.026 0.000 1.426 315 H CB 0.704 30.489 29.762 0.038 0.000 1.480 315 H HN 1.084 nan 8.280 nan 0.000 0.611 316 G N 0.058 108.955 108.800 0.161 0.000 2.179 316 G HA2 -0.298 3.665 3.960 0.005 0.000 0.260 316 G HA3 -0.298 3.665 3.960 0.005 0.000 0.260 316 G C 0.164 175.033 174.900 -0.052 0.000 0.977 316 G CA 0.294 45.434 45.100 0.066 0.000 0.641 316 G HN 0.688 nan 8.290 nan 0.000 0.533 317 V N -0.428 119.489 119.914 0.005 0.000 2.348 317 V HA 0.776 4.899 4.120 0.005 0.000 0.270 317 V C -0.147 175.996 176.094 0.082 0.000 1.037 317 V CA -1.119 61.156 62.300 -0.043 0.000 0.872 317 V CB -0.114 31.724 31.823 0.024 0.000 1.002 317 V HN 1.015 nan 8.190 nan 0.000 0.464 318 Y N 3.241 123.596 120.300 0.091 0.000 2.425 318 Y HA 0.708 5.261 4.550 0.005 0.000 0.344 318 Y C -0.708 175.267 175.900 0.126 0.000 0.969 318 Y CA -2.840 55.331 58.100 0.119 0.000 1.052 318 Y CB 0.889 39.398 38.460 0.081 0.000 1.215 318 Y HN 0.676 nan 8.280 nan 0.000 0.451 319 Y N 3.136 123.607 120.300 0.285 0.000 2.526 319 Y HA 0.294 4.847 4.550 0.004 0.000 0.330 319 Y C -0.496 175.500 175.900 0.160 0.000 1.156 319 Y CA -0.096 58.092 58.100 0.146 0.000 1.419 319 Y CB 0.591 39.164 38.460 0.189 0.000 1.250 319 Y HN 0.812 nan 8.280 nan 0.000 0.540 320 D N 8.350 128.389 120.400 -0.603 0.000 2.441 320 D HA 0.317 4.960 4.640 0.005 0.000 0.231 320 D C -2.218 173.518 176.300 -0.940 0.000 1.073 320 D CA -2.653 51.036 54.000 -0.518 0.000 0.850 320 D CB 1.891 42.576 40.800 -0.192 0.000 1.062 320 D HN 0.328 nan 8.370 nan 0.000 0.524 321 P HA -0.117 nan 4.420 nan 0.000 0.221 321 P C 0.972 178.132 177.300 -0.233 0.000 1.145 321 P CA 0.939 63.751 63.100 -0.480 0.000 0.795 321 P CB 0.224 31.853 31.700 -0.119 0.000 0.775 322 S N -2.834 112.739 115.700 -0.211 0.000 2.593 322 S HA 0.112 4.585 4.470 0.005 0.000 0.217 322 S C 0.752 175.278 174.600 -0.123 0.000 0.966 322 S CA 0.117 58.243 58.200 -0.123 0.000 0.914 322 S CB -0.353 62.793 63.200 -0.090 0.000 0.776 322 S HN 0.060 nan 8.310 nan 0.000 0.523 323 K N 1.533 121.827 120.400 -0.176 0.000 2.259 323 K HA 0.365 4.688 4.320 0.005 0.000 0.249 323 K C -1.068 175.447 176.600 -0.142 0.000 0.942 323 K CA -0.792 55.408 56.287 -0.145 0.000 0.816 323 K CB 1.000 33.412 32.500 -0.147 0.000 1.155 323 K HN 0.158 nan 8.250 nan 0.000 0.428 324 D N 1.563 121.891 120.400 -0.120 0.000 2.382 324 D HA 0.035 4.678 4.640 0.005 0.000 0.240 324 D C -0.290 175.900 176.300 -0.184 0.000 1.146 324 D CA 0.050 53.973 54.000 -0.128 0.000 0.897 324 D CB 0.864 41.592 40.800 -0.120 0.000 1.197 324 D HN 0.037 nan 8.370 nan 0.000 0.432 325 L N 2.217 123.310 121.223 -0.217 0.000 2.325 325 L HA 0.422 4.765 4.340 0.005 0.000 0.279 325 L C -0.231 176.398 176.870 -0.401 0.000 1.054 325 L CA -0.263 54.377 54.840 -0.333 0.000 0.804 325 L CB 1.111 42.944 42.059 -0.375 0.000 1.200 325 L HN 0.258 nan 8.230 nan 0.000 0.436 326 I N 3.071 123.303 120.570 -0.564 0.000 2.545 326 I HA 0.673 4.845 4.170 0.005 0.000 0.292 326 I C -0.583 175.068 176.117 -0.778 0.000 1.040 326 I CA -0.774 60.116 61.300 -0.684 0.000 1.068 326 I CB 2.036 39.530 38.000 -0.845 0.000 1.251 326 I HN 0.648 nan 8.210 nan 0.000 0.424 327 A N 5.317 127.711 122.820 -0.710 0.000 2.335 327 A HA 0.642 4.965 4.320 0.005 0.000 0.304 327 A C -0.785 176.564 177.584 -0.391 0.000 1.118 327 A CA -0.525 51.132 52.037 -0.635 0.000 0.757 327 A CB 1.051 19.419 19.000 -1.054 0.000 1.188 327 A HN 0.735 nan 8.150 nan 0.000 0.460 328 E N 1.676 121.797 120.200 -0.131 0.000 2.191 328 E HA 0.623 4.976 4.350 0.005 0.000 0.274 328 E C -1.117 175.543 176.600 0.100 0.000 0.948 328 E CA -0.411 56.003 56.400 0.024 0.000 0.802 328 E CB 1.984 31.765 29.700 0.135 0.000 1.137 328 E HN 0.634 nan 8.360 nan 0.000 0.397 329 I N 2.125 122.783 120.570 0.146 0.000 2.608 329 I HA 0.250 4.423 4.170 0.005 0.000 0.295 329 I C -0.937 175.332 176.117 0.254 0.000 1.049 329 I CA -0.881 60.564 61.300 0.241 0.000 1.063 329 I CB 2.032 40.188 38.000 0.260 0.000 1.248 329 I HN 0.322 nan 8.210 nan 0.000 0.424 330 Q N 4.302 124.277 119.800 0.291 0.000 2.292 330 Q HA 0.327 4.669 4.340 0.005 0.000 0.270 330 Q C -0.782 175.300 176.000 0.137 0.000 1.024 330 Q CA -0.747 55.178 55.803 0.203 0.000 0.768 330 Q CB 2.406 31.232 28.738 0.146 0.000 1.250 330 Q HN 0.340 nan 8.270 nan 0.000 0.447 331 K N 2.035 122.408 120.400 -0.045 0.000 2.412 331 K HA 0.023 4.346 4.320 0.005 0.000 0.284 331 K C 0.033 176.404 176.600 -0.383 0.000 1.046 331 K CA 0.257 56.190 56.287 -0.590 0.000 0.999 331 K CB 0.637 32.777 32.500 -0.600 0.000 0.941 331 K HN 0.565 nan 8.250 nan 0.000 0.474 332 Q N 2.637 122.169 119.800 -0.448 0.000 2.282 332 Q HA 0.130 4.473 4.340 0.005 0.000 0.206 332 Q C 0.496 176.350 176.000 -0.245 0.000 0.878 332 Q CA 0.503 56.163 55.803 -0.238 0.000 0.944 332 Q CB 0.976 29.634 28.738 -0.133 0.000 1.100 332 Q HN 1.031 nan 8.270 nan 0.000 0.509 333 G N 1.430 110.017 108.800 -0.355 0.000 2.814 333 G HA2 -0.319 3.643 3.960 0.005 0.000 0.677 333 G HA3 -0.319 3.643 3.960 0.005 0.000 0.677 333 G C -0.093 174.700 174.900 -0.180 0.000 1.429 333 G CA -0.022 44.936 45.100 -0.237 0.000 0.868 333 G HN 0.275 nan 8.290 nan 0.000 0.553 334 Q N -1.456 118.278 119.800 -0.110 0.000 2.332 334 Q HA -0.265 4.078 4.340 0.005 0.000 0.222 334 Q C 1.803 177.776 176.000 -0.045 0.000 0.758 334 Q CA 2.669 58.434 55.803 -0.064 0.000 1.355 334 Q CB -1.533 27.171 28.738 -0.057 0.000 1.705 334 Q HN 2.876 nan 8.270 nan 0.000 0.638 335 G N -1.000 107.763 108.800 -0.062 0.000 2.176 335 G HA2 -0.261 3.702 3.960 0.005 0.000 0.232 335 G HA3 -0.261 3.702 3.960 0.005 0.000 0.232 335 G C -0.113 174.815 174.900 0.047 0.000 0.986 335 G CA 0.307 45.432 45.100 0.042 0.000 0.643 335 G HN 0.223 nan 8.290 nan 0.000 0.522 336 Q N -0.769 118.968 119.800 -0.105 0.000 2.259 336 Q HA 0.702 5.044 4.340 0.005 0.000 0.246 336 Q C -0.579 175.308 176.000 -0.190 0.000 0.920 336 Q CA 0.084 55.866 55.803 -0.035 0.000 0.895 336 Q CB 0.809 29.524 28.738 -0.038 0.000 1.220 336 Q HN 0.442 nan 8.270 nan 0.000 0.439 337 W N -0.079 121.308 121.300 0.144 0.000 3.138 337 W HA 0.549 5.211 4.660 0.004 0.000 0.331 337 W C -0.771 175.883 176.519 0.225 0.000 1.166 337 W CA -0.723 56.751 57.345 0.214 0.000 1.212 337 W CB 1.460 31.126 29.460 0.343 0.000 1.399 337 W HN 0.560 nan 8.180 nan 0.000 0.514 338 T N -0.283 114.501 114.554 0.383 0.000 2.887 338 T HA 0.830 5.182 4.350 0.005 0.000 0.288 338 T C -1.201 173.642 174.700 0.239 0.000 1.021 338 T CA -0.737 61.499 62.100 0.226 0.000 1.000 338 T CB 1.838 70.777 68.868 0.118 0.000 1.034 338 T HN 0.485 nan 8.240 nan 0.000 0.467 339 Y N -0.350 119.973 120.300 0.037 0.000 2.615 339 Y HA 0.830 5.383 4.550 0.004 0.000 0.341 339 Y C -1.478 174.358 175.900 -0.107 0.000 1.089 339 Y CA -1.435 56.651 58.100 -0.024 0.000 1.049 339 Y CB 1.625 40.089 38.460 0.006 0.000 1.296 339 Y HN 0.622 nan 8.280 nan 0.000 0.470 340 Q N 2.055 121.883 119.800 0.047 0.000 2.289 340 Q HA 0.575 4.918 4.340 0.005 0.000 0.270 340 Q C -1.897 174.168 176.000 0.109 0.000 1.038 340 Q CA -0.492 55.319 55.803 0.013 0.000 0.812 340 Q CB 2.981 31.692 28.738 -0.046 0.000 1.300 340 Q HN 0.706 nan 8.270 nan 0.000 0.427 341 I N 3.578 124.210 120.570 0.102 0.000 2.354 341 I HA 0.561 4.733 4.170 0.005 0.000 0.292 341 I C -0.946 175.170 176.117 -0.002 0.000 0.989 341 I CA -0.552 60.709 61.300 -0.066 0.000 1.188 341 I CB 0.582 38.559 38.000 -0.038 0.000 1.342 341 I HN 0.581 nan 8.210 nan 0.000 0.457 342 Y N 2.937 123.135 120.300 -0.169 0.000 2.689 342 Y HA 0.544 5.097 4.550 0.004 0.000 0.333 342 Y C -0.207 175.584 175.900 -0.182 0.000 1.208 342 Y CA -0.944 57.067 58.100 -0.149 0.000 1.055 342 Y CB 0.984 39.377 38.460 -0.111 0.000 1.304 342 Y HN 0.506 nan 8.280 nan 0.000 0.455 343 Q N 0.095 119.930 119.800 0.059 0.000 2.431 343 Q HA 0.305 4.648 4.340 0.005 0.000 0.244 343 Q C -0.739 175.321 176.000 0.100 0.000 0.880 343 Q CA 0.282 56.060 55.803 -0.041 0.000 0.954 343 Q CB 1.424 30.105 28.738 -0.095 0.000 1.105 343 Q HN 0.730 nan 8.270 nan 0.000 0.558 344 E N 1.875 122.176 120.200 0.169 0.000 2.248 344 E HA 0.278 4.631 4.350 0.005 0.000 0.267 344 E C -2.657 173.896 176.600 -0.079 0.000 0.877 344 E CA -2.448 53.988 56.400 0.060 0.000 0.759 344 E CB 2.214 31.893 29.700 -0.035 0.000 1.182 344 E HN -0.076 nan 8.360 nan 0.000 0.418 345 P HA -0.106 nan 4.420 nan 0.000 0.260 345 P C -0.237 176.696 177.300 -0.612 0.000 1.172 345 P CA 0.633 63.242 63.100 -0.818 0.000 0.760 345 P CB 0.148 31.437 31.700 -0.685 0.000 0.773 346 F N 0.360 120.048 119.950 -0.437 0.000 2.502 346 F HA -0.207 4.322 4.527 0.004 0.000 0.480 346 F C 0.812 176.487 175.800 -0.209 0.000 0.543 346 F CA 1.107 58.937 58.000 -0.284 0.000 1.350 346 F CB -1.943 36.868 39.000 -0.315 0.000 1.999 346 F HN 0.343 nan 8.300 nan 0.000 0.267 347 K N 1.634 121.999 120.400 -0.059 0.000 2.403 347 K HA 0.260 4.582 4.320 0.005 0.000 0.235 347 K C -0.204 176.416 176.600 0.033 0.000 1.142 347 K CA -0.362 55.907 56.287 -0.030 0.000 1.114 347 K CB 0.090 32.551 32.500 -0.064 0.000 1.777 347 K HN 0.047 nan 8.250 nan 0.000 0.424 348 N N 1.943 120.686 118.700 0.072 0.000 2.497 348 N HA 0.072 4.815 4.740 0.005 0.000 0.271 348 N C 0.934 176.532 175.510 0.147 0.000 1.142 348 N CA -0.005 53.133 53.050 0.147 0.000 0.965 348 N CB 1.000 39.588 38.487 0.168 0.000 1.077 348 N HN 0.271 nan 8.380 nan 0.000 0.462 349 L N 0.764 122.083 121.223 0.159 0.000 2.209 349 L HA 0.145 4.487 4.340 0.005 0.000 0.207 349 L C 1.005 178.046 176.870 0.285 0.000 1.094 349 L CA 0.846 55.820 54.840 0.223 0.000 0.790 349 L CB 0.036 42.212 42.059 0.194 0.000 0.932 349 L HN 0.479 nan 8.230 nan 0.000 0.447 350 K N -0.342 120.207 120.400 0.249 0.000 2.568 350 K HA 0.399 4.721 4.320 0.005 0.000 0.273 350 K C -1.409 175.267 176.600 0.126 0.000 0.951 350 K CA -0.430 55.997 56.287 0.232 0.000 0.854 350 K CB 2.248 34.950 32.500 0.336 0.000 1.424 350 K HN -0.051 nan 8.250 nan 0.000 0.427 351 T N -1.055 113.514 114.554 0.025 0.000 2.894 351 T HA 0.847 5.200 4.350 0.005 0.000 0.309 351 T C -0.381 174.095 174.700 -0.373 0.000 1.208 351 T CA -0.576 61.408 62.100 -0.193 0.000 1.016 351 T CB 1.917 70.756 68.868 -0.048 0.000 1.192 351 T HN 0.773 nan 8.240 nan 0.000 0.491 352 G N 0.537 108.835 108.800 -0.836 0.000 2.523 352 G HA2 0.576 4.538 3.960 0.005 0.000 0.291 352 G HA3 0.576 4.538 3.960 0.005 0.000 0.291 352 G C -2.010 172.606 174.900 -0.473 0.000 1.450 352 G CA -0.998 43.722 45.100 -0.633 0.000 0.790 352 G HN 0.834 nan 8.290 nan 0.000 0.496 353 K N -0.980 119.398 120.400 -0.036 0.000 2.221 353 K HA 0.740 5.063 4.320 0.005 0.000 0.243 353 K C -1.814 174.999 176.600 0.356 0.000 0.968 353 K CA -0.992 55.385 56.287 0.151 0.000 0.846 353 K CB 1.976 34.537 32.500 0.102 0.000 1.141 353 K HN 0.596 nan 8.250 nan 0.000 0.434 354 Y N 0.859 121.316 120.300 0.261 0.000 2.396 354 Y HA 0.554 5.107 4.550 0.004 0.000 0.332 354 Y C -1.774 174.284 175.900 0.264 0.000 1.034 354 Y CA -0.696 57.556 58.100 0.253 0.000 1.057 354 Y CB 1.685 40.299 38.460 0.257 0.000 1.220 354 Y HN 0.642 nan 8.280 nan 0.000 0.440 355 A N 6.516 129.049 122.820 -0.479 0.000 2.305 355 A HA 0.666 4.989 4.320 0.005 0.000 0.322 355 A C -0.558 176.544 177.584 -0.804 0.000 1.187 355 A CA -0.969 50.823 52.037 -0.408 0.000 0.825 355 A CB 0.494 19.395 19.000 -0.165 0.000 1.164 355 A HN 0.938 nan 8.150 nan 0.000 0.498 356 R N 1.833 122.093 120.500 -0.400 0.000 2.640 356 R HA 0.263 4.606 4.340 0.005 0.000 0.270 356 R C -0.236 175.980 176.300 -0.140 0.000 1.024 356 R CA -0.054 55.908 56.100 -0.230 0.000 1.085 356 R CB -0.029 30.296 30.300 0.042 0.000 0.963 356 R HN 0.517 nan 8.270 nan 0.000 0.426 357 M N 1.982 121.567 119.600 -0.024 0.000 2.240 357 M HA 0.129 4.612 4.480 0.005 0.000 0.333 357 M C 0.339 176.634 176.300 -0.007 0.000 1.110 357 M CA 0.085 55.393 55.300 0.015 0.000 1.173 357 M CB 0.761 33.397 32.600 0.061 0.000 1.458 357 M HN 0.442 nan 8.290 nan 0.000 0.458 358 R N 1.573 122.075 120.500 0.004 0.000 2.421 358 R HA 0.369 4.711 4.340 0.005 0.000 0.305 358 R C 0.750 177.023 176.300 -0.045 0.000 1.039 358 R CA 1.054 57.160 56.100 0.010 0.000 1.003 358 R CB -0.749 29.573 30.300 0.037 0.000 0.959 358 R HN 0.943 nan 8.270 nan 0.000 0.427 359 G N 2.155 110.858 108.800 -0.161 0.000 2.797 359 G HA2 -0.235 3.728 3.960 0.005 0.000 0.195 359 G HA3 -0.235 3.728 3.960 0.005 0.000 0.195 359 G C 0.342 174.906 174.900 -0.559 0.000 1.026 359 G CA 0.008 44.905 45.100 -0.337 0.000 0.759 359 G HN 0.644 nan 8.290 nan 0.000 0.475 360 A N 1.784 124.407 122.820 -0.329 0.000 2.411 360 A HA 0.440 4.763 4.320 0.005 0.000 0.251 360 A C 1.440 178.927 177.584 -0.160 0.000 1.317 360 A CA 0.937 52.827 52.037 -0.244 0.000 0.904 360 A CB -1.208 17.711 19.000 -0.135 0.000 0.993 360 A HN 0.913 nan 8.150 nan 0.000 0.504 361 H N -1.211 117.860 119.070 0.003 0.000 2.561 361 H HA -0.098 4.460 4.556 0.004 0.000 0.289 361 H C 1.082 176.412 175.328 0.004 0.000 1.054 361 H CA 1.352 57.404 56.048 0.007 0.000 1.210 361 H CB -0.453 29.311 29.762 0.003 0.000 1.353 361 H HN 0.534 nan 8.280 nan 0.000 0.601 362 T N -2.234 112.393 114.554 0.122 0.000 3.087 362 T HA 0.054 4.406 4.350 0.005 0.000 0.283 362 T C 0.100 174.808 174.700 0.013 0.000 0.956 362 T CA -0.167 61.983 62.100 0.083 0.000 0.894 362 T CB -0.096 68.831 68.868 0.100 0.000 1.160 362 T HN 0.438 nan 8.240 nan 0.000 0.532 363 N N 0.155 118.842 118.700 -0.020 0.000 2.397 363 N HA 0.348 5.090 4.740 0.005 0.000 0.291 363 N C -0.301 175.199 175.510 -0.016 0.000 1.065 363 N CA -0.555 52.460 53.050 -0.058 0.000 0.884 363 N CB 1.852 40.248 38.487 -0.153 0.000 1.551 363 N HN -0.251 nan 8.380 nan 0.000 0.487 364 D N 1.846 122.294 120.400 0.080 0.000 2.097 364 D HA -0.111 4.532 4.640 0.005 0.000 0.195 364 D C 1.707 178.073 176.300 0.109 0.000 0.989 364 D CA 1.256 55.404 54.000 0.247 0.000 0.827 364 D CB -0.096 40.919 40.800 0.359 0.000 0.966 364 D HN 0.413 nan 8.370 nan 0.000 0.456 365 V N 1.523 121.462 119.914 0.043 0.000 2.380 365 V HA -0.247 3.876 4.120 0.005 0.000 0.251 365 V C 2.461 178.451 176.094 -0.173 0.000 1.063 365 V CA 1.452 63.785 62.300 0.054 0.000 1.055 365 V CB -0.446 31.445 31.823 0.113 0.000 0.657 365 V HN 0.141 nan 8.190 nan 0.000 0.455 366 K N 0.196 120.300 120.400 -0.495 0.000 1.985 366 K HA -0.191 4.132 4.320 0.005 0.000 0.210 366 K C 2.316 178.757 176.600 -0.264 0.000 1.047 366 K CA 1.904 57.783 56.287 -0.681 0.000 0.932 366 K CB -0.416 31.686 32.500 -0.664 0.000 0.716 366 K HN 0.603 nan 8.250 nan 0.000 0.439 367 Q N 0.581 120.285 119.800 -0.160 0.000 2.096 367 Q HA -0.143 4.200 4.340 0.005 0.000 0.204 367 Q C 2.279 178.038 176.000 -0.402 0.000 0.982 367 Q CA 1.315 57.047 55.803 -0.117 0.000 0.850 367 Q CB -0.137 28.645 28.738 0.072 0.000 0.901 367 Q HN 0.273 nan 8.270 nan 0.000 0.422 368 L N 0.674 121.605 121.223 -0.487 0.000 1.994 368 L HA -0.201 4.142 4.340 0.005 0.000 0.208 368 L C 2.721 179.490 176.870 -0.169 0.000 1.071 368 L CA 2.062 56.590 54.840 -0.520 0.000 0.745 368 L CB -0.837 41.086 42.059 -0.226 0.000 0.892 368 L HN 0.490 nan 8.230 nan 0.000 0.431 369 T N -3.277 111.345 114.554 0.113 0.000 2.720 369 T HA -0.256 4.097 4.350 0.005 0.000 0.268 369 T C 1.552 176.267 174.700 0.025 0.000 1.037 369 T CA 1.560 63.833 62.100 0.288 0.000 1.144 369 T CB -0.475 68.627 68.868 0.391 0.000 0.864 369 T HN 0.411 nan 8.240 nan 0.000 0.444 370 E N 1.631 121.771 120.200 -0.099 0.000 2.038 370 E HA -0.086 4.266 4.350 0.005 0.000 0.195 370 E C 2.758 179.132 176.600 -0.376 0.000 1.000 370 E CA 1.181 57.472 56.400 -0.182 0.000 0.803 370 E CB -0.515 29.128 29.700 -0.094 0.000 0.750 370 E HN 0.684 nan 8.360 nan 0.000 0.448 371 A N 1.035 123.478 122.820 -0.629 0.000 1.892 371 A HA -0.207 4.116 4.320 0.005 0.000 0.218 371 A C 2.558 179.873 177.584 -0.448 0.000 1.188 371 A CA 1.707 53.223 52.037 -0.868 0.000 0.631 371 A CB -0.956 17.504 19.000 -0.899 0.000 0.822 371 A HN 0.145 nan 8.150 nan 0.000 0.447 372 V N -0.089 119.650 119.914 -0.292 0.000 2.332 372 V HA -0.361 3.762 4.120 0.005 0.000 0.248 372 V C 2.677 178.705 176.094 -0.109 0.000 1.055 372 V CA 2.425 64.563 62.300 -0.270 0.000 1.038 372 V CB -0.960 30.679 31.823 -0.306 0.000 0.651 372 V HN 0.663 nan 8.190 nan 0.000 0.450 373 Q N -0.639 119.102 119.800 -0.098 0.000 2.046 373 Q HA -0.171 4.172 4.340 0.005 0.000 0.200 373 Q C 2.478 178.496 176.000 0.029 0.000 0.975 373 Q CA 1.177 56.974 55.803 -0.011 0.000 0.836 373 Q CB -0.199 28.370 28.738 -0.281 0.000 0.896 373 Q HN 0.500 nan 8.270 nan 0.000 0.428 374 K N 0.746 121.061 120.400 -0.141 0.000 2.026 374 K HA -0.128 4.195 4.320 0.005 0.000 0.208 374 K C 2.083 178.534 176.600 -0.249 0.000 1.048 374 K CA 1.124 57.302 56.287 -0.182 0.000 0.929 374 K CB -0.345 31.992 32.500 -0.271 0.000 0.713 374 K HN 0.269 nan 8.250 nan 0.000 0.439 375 I N 1.056 121.447 120.570 -0.298 0.000 2.163 375 I HA -0.273 3.900 4.170 0.005 0.000 0.243 375 I C 2.204 178.243 176.117 -0.130 0.000 1.085 375 I CA 1.420 62.521 61.300 -0.332 0.000 1.347 375 I CB -0.649 37.161 38.000 -0.317 0.000 1.044 375 I HN 0.148 nan 8.210 nan 0.000 0.408 376 T N -0.068 114.510 114.554 0.039 0.000 2.746 376 T HA -0.165 4.188 4.350 0.005 0.000 0.267 376 T C 1.905 176.457 174.700 -0.246 0.000 1.039 376 T CA 1.979 64.034 62.100 -0.075 0.000 1.142 376 T CB -0.444 68.306 68.868 -0.196 0.000 0.866 376 T HN 0.381 nan 8.240 nan 0.000 0.444 377 T N 2.276 116.765 114.554 -0.109 0.000 2.652 377 T HA -0.125 4.228 4.350 0.005 0.000 0.267 377 T C 1.955 176.574 174.700 -0.134 0.000 1.039 377 T CA 1.382 63.469 62.100 -0.022 0.000 1.153 377 T CB -0.355 68.594 68.868 0.136 0.000 0.863 377 T HN 0.555 nan 8.240 nan 0.000 0.428 378 E N 1.111 121.154 120.200 -0.262 0.000 2.097 378 E HA -0.125 4.228 4.350 0.005 0.000 0.196 378 E C 2.607 179.120 176.600 -0.144 0.000 1.000 378 E CA 1.463 57.637 56.400 -0.378 0.000 0.804 378 E CB -0.229 29.013 29.700 -0.763 0.000 0.740 378 E HN 0.381 nan 8.360 nan 0.000 0.454 379 S N 0.967 116.618 115.700 -0.082 0.000 2.370 379 S HA -0.171 4.302 4.470 0.005 0.000 0.226 379 S C 2.063 176.637 174.600 -0.043 0.000 1.033 379 S CA 0.959 59.228 58.200 0.115 0.000 1.011 379 S CB -0.254 62.951 63.200 0.009 0.000 0.852 379 S HN 0.203 nan 8.310 nan 0.000 0.457 380 I N 1.075 121.504 120.570 -0.236 0.000 2.113 380 I HA -0.156 4.016 4.170 0.005 0.000 0.238 380 I C 2.299 178.269 176.117 -0.246 0.000 1.070 380 I CA 0.974 62.054 61.300 -0.367 0.000 1.332 380 I CB -0.698 36.989 38.000 -0.522 0.000 1.044 380 I HN 0.132 nan 8.210 nan 0.000 0.402 381 V N 1.398 121.161 119.914 -0.252 0.000 2.278 381 V HA -0.324 3.799 4.120 0.005 0.000 0.251 381 V C 2.274 178.286 176.094 -0.138 0.000 1.062 381 V CA 2.204 64.394 62.300 -0.183 0.000 1.038 381 V CB -0.464 31.380 31.823 0.034 0.000 0.646 381 V HN 0.338 nan 8.190 nan 0.000 0.447 382 I N -2.013 118.414 120.570 -0.239 0.000 2.277 382 I HA -0.164 4.009 4.170 0.005 0.000 0.243 382 I C 2.066 177.759 176.117 -0.707 0.000 1.094 382 I CA 1.585 62.532 61.300 -0.589 0.000 1.393 382 I CB -0.245 37.050 38.000 -1.176 0.000 1.078 382 I HN 0.395 nan 8.210 nan 0.000 0.417 383 W N 0.216 121.267 121.300 -0.415 0.000 2.871 383 W HA 0.374 5.036 4.660 0.004 0.000 0.340 383 W C 1.093 177.052 176.519 -0.932 0.000 1.058 383 W CA 0.427 57.280 57.345 -0.820 0.000 1.633 383 W CB -0.136 28.826 29.460 -0.831 0.000 1.067 383 W HN 0.246 nan 8.180 nan 0.000 0.554 384 G N 2.911 111.475 108.800 -0.394 0.000 2.333 384 G HA2 -0.306 3.657 3.960 0.005 0.000 0.296 384 G HA3 -0.306 3.657 3.960 0.005 0.000 0.296 384 G C -0.182 174.643 174.900 -0.125 0.000 1.059 384 G CA 0.949 45.963 45.100 -0.142 0.000 1.050 384 G HN 0.235 nan 8.290 nan 0.000 0.508 385 K N -0.348 119.921 120.400 -0.219 0.000 2.572 385 K HA 0.542 4.864 4.320 0.005 0.000 0.263 385 K C 0.112 176.605 176.600 -0.179 0.000 0.932 385 K CA -0.226 55.995 56.287 -0.109 0.000 0.838 385 K CB 1.156 33.653 32.500 -0.004 0.000 1.366 385 K HN 0.357 nan 8.250 nan 0.000 0.425 386 T N 1.410 115.894 114.554 -0.117 0.000 2.806 386 T HA 0.465 4.818 4.350 0.005 0.000 0.290 386 T C -2.201 172.451 174.700 -0.080 0.000 0.966 386 T CA -1.471 60.559 62.100 -0.117 0.000 1.060 386 T CB 1.010 69.851 68.868 -0.045 0.000 0.927 386 T HN 0.300 nan 8.240 nan 0.000 0.485 387 P HA 0.271 nan 4.420 nan 0.000 0.278 387 P C -0.551 176.646 177.300 -0.171 0.000 1.238 387 P CA -0.762 62.178 63.100 -0.267 0.000 0.794 387 P CB 0.851 32.245 31.700 -0.510 0.000 0.955 388 K N 2.955 123.227 120.400 -0.214 0.000 2.297 388 K HA 0.259 4.582 4.320 0.005 0.000 0.286 388 K C -0.780 175.713 176.600 -0.177 0.000 1.053 388 K CA -0.387 55.840 56.287 -0.100 0.000 0.940 388 K CB -0.299 32.115 32.500 -0.142 0.000 1.019 388 K HN 0.315 nan 8.250 nan 0.000 0.475 389 F N 2.478 122.358 119.950 -0.117 0.000 2.397 389 F HA 0.330 4.860 4.527 0.004 0.000 0.331 389 F C 0.789 176.484 175.800 -0.175 0.000 1.090 389 F CA -0.366 57.553 58.000 -0.135 0.000 1.065 389 F CB 1.162 40.096 39.000 -0.111 0.000 1.184 389 F HN 0.236 nan 8.300 nan 0.000 0.499 390 K N 3.940 124.336 120.400 -0.006 0.000 2.473 390 K HA 0.453 4.775 4.320 0.005 0.000 0.246 390 K C -1.311 175.266 176.600 -0.038 0.000 1.011 390 K CA -0.255 56.000 56.287 -0.053 0.000 0.984 390 K CB 0.855 33.338 32.500 -0.029 0.000 1.250 390 K HN 0.472 nan 8.250 nan 0.000 0.454 391 L N 4.763 125.890 121.223 -0.161 0.000 2.292 391 L HA 0.363 4.706 4.340 0.005 0.000 0.284 391 L C -1.800 175.067 176.870 -0.005 0.000 1.065 391 L CA -2.000 52.739 54.840 -0.169 0.000 0.806 391 L CB 0.934 42.666 42.059 -0.545 0.000 1.175 391 L HN 0.354 nan 8.230 nan 0.000 0.431 392 P HA 0.240 nan 4.420 nan 0.000 0.225 392 P C -0.597 176.806 177.300 0.170 0.000 1.813 392 P CA 0.342 63.529 63.100 0.144 0.000 1.013 392 P CB 0.499 32.310 31.700 0.184 0.000 1.961 393 I N -0.585 120.090 120.570 0.175 0.000 2.908 393 I HA 0.229 4.402 4.170 0.005 0.000 0.300 393 I C -1.029 175.183 176.117 0.159 0.000 1.385 393 I CA -1.117 60.297 61.300 0.190 0.000 1.004 393 I CB 3.132 41.263 38.000 0.217 0.000 1.309 393 I HN -0.071 nan 8.210 nan 0.000 0.449 394 Q N 5.126 124.971 119.800 0.075 0.000 2.314 394 Q HA 0.112 4.454 4.340 0.005 0.000 0.258 394 Q C 0.849 176.662 176.000 -0.311 0.000 0.954 394 Q CA 0.029 55.799 55.803 -0.056 0.000 0.890 394 Q CB 1.523 30.261 28.738 -0.001 0.000 1.210 394 Q HN 0.648 nan 8.270 nan 0.000 0.410 395 K N 3.175 123.150 120.400 -0.709 0.000 2.034 395 K HA -0.311 4.012 4.320 0.005 0.000 0.214 395 K C 1.080 177.401 176.600 -0.464 0.000 1.051 395 K CA 2.370 57.937 56.287 -1.200 0.000 0.931 395 K CB 0.105 32.111 32.500 -0.822 0.000 0.715 395 K HN 0.647 nan 8.250 nan 0.000 0.446 396 E N 0.153 120.204 120.200 -0.248 0.000 2.048 396 E HA -0.181 4.171 4.350 0.005 0.000 0.202 396 E C 2.063 178.604 176.600 -0.099 0.000 1.021 396 E CA 2.397 58.709 56.400 -0.147 0.000 0.825 396 E CB -0.678 28.963 29.700 -0.099 0.000 0.756 396 E HN 0.424 nan 8.360 nan 0.000 0.454 397 T N 0.433 115.003 114.554 0.027 0.000 2.665 397 T HA -0.222 4.131 4.350 0.005 0.000 0.268 397 T C 1.355 176.237 174.700 0.303 0.000 1.035 397 T CA 1.395 63.642 62.100 0.246 0.000 1.151 397 T CB -0.476 68.588 68.868 0.325 0.000 0.862 397 T HN 0.392 nan 8.240 nan 0.000 0.438 398 W N 2.215 123.519 121.300 0.006 0.000 2.378 398 W HA -0.132 4.530 4.660 0.004 0.000 0.313 398 W C 2.034 178.603 176.519 0.084 0.000 1.197 398 W CA 1.235 58.600 57.345 0.032 0.000 1.304 398 W CB -0.101 29.329 29.460 -0.051 0.000 1.148 398 W HN 0.290 nan 8.180 nan 0.000 0.494 399 E N -0.139 120.074 120.200 0.021 0.000 2.085 399 E HA -0.202 4.151 4.350 0.005 0.000 0.194 399 E C 1.918 178.328 176.600 -0.317 0.000 0.994 399 E CA 2.174 58.524 56.400 -0.083 0.000 0.801 399 E CB -0.996 28.627 29.700 -0.128 0.000 0.743 399 E HN 0.247 nan 8.360 nan 0.000 0.453 400 T N -0.168 114.146 114.554 -0.399 0.000 2.833 400 T HA -0.119 4.234 4.350 0.005 0.000 0.269 400 T C 1.007 175.237 174.700 -0.783 0.000 1.054 400 T CA 0.997 62.658 62.100 -0.732 0.000 1.135 400 T CB -0.038 68.106 68.868 -1.207 0.000 0.869 400 T HN 0.331 nan 8.240 nan 0.000 0.466 401 W N -0.092 121.085 121.300 -0.205 0.000 2.534 401 W HA 0.285 4.947 4.660 0.003 0.000 0.339 401 W C 1.635 177.984 176.519 -0.284 0.000 0.961 401 W CA -1.129 56.096 57.345 -0.200 0.000 1.545 401 W CB -0.501 28.978 29.460 0.032 0.000 1.104 401 W HN 0.402 nan 8.180 nan 0.000 0.538 402 W N 1.936 122.936 121.300 -0.501 0.000 2.363 402 W HA -0.218 4.444 4.660 0.004 0.000 0.296 402 W C 1.600 177.915 176.519 -0.339 0.000 1.212 402 W CA 2.306 59.191 57.345 -0.768 0.000 1.260 402 W CB -1.634 26.723 29.460 -1.838 0.000 1.131 402 W HN -0.182 nan 8.180 nan 0.000 0.530 403 T N -0.607 113.245 114.554 -1.170 0.000 2.788 403 T HA -0.235 4.118 4.350 0.005 0.000 0.268 403 T C 1.493 176.032 174.700 -0.268 0.000 1.044 403 T CA 1.611 63.154 62.100 -0.929 0.000 1.139 403 T CB -0.693 67.534 68.868 -1.069 0.000 0.867 403 T HN 0.040 nan 8.240 nan 0.000 0.454 404 E N 0.807 120.777 120.200 -0.383 0.000 2.333 404 E HA -0.070 4.282 4.350 0.005 0.000 0.198 404 E C 0.629 176.828 176.600 -0.669 0.000 1.007 404 E CA 0.967 57.052 56.400 -0.525 0.000 0.845 404 E CB -0.153 29.084 29.700 -0.773 0.000 0.766 404 E HN 0.841 nan 8.360 nan 0.000 0.507 405 Y N -2.768 117.595 120.300 0.106 0.000 2.563 405 Y HA 0.160 4.712 4.550 0.004 0.000 0.250 405 Y C 0.664 176.673 175.900 0.182 0.000 1.126 405 Y CA -1.011 57.153 58.100 0.106 0.000 1.231 405 Y CB -0.056 38.447 38.460 0.072 0.000 1.288 405 Y HN 0.009 nan 8.280 nan 0.000 0.537 406 W N 3.593 124.988 121.300 0.159 0.000 2.190 406 W HA 0.249 4.911 4.660 0.004 0.000 0.330 406 W C -0.340 176.248 176.519 0.115 0.000 1.299 406 W CA 0.610 58.085 57.345 0.218 0.000 1.215 406 W CB 0.869 30.571 29.460 0.403 0.000 1.147 406 W HN 0.162 nan 8.180 nan 0.000 0.563 407 Q N 3.794 123.347 119.800 -0.412 0.000 2.248 407 Q HA 0.347 4.689 4.340 0.005 0.000 0.324 407 Q C -0.636 175.047 176.000 -0.528 0.000 0.867 407 Q CA -0.235 55.377 55.803 -0.320 0.000 1.101 407 Q CB 1.113 29.717 28.738 -0.224 0.000 1.328 407 Q HN 0.350 nan 8.270 nan 0.000 0.408 408 A N -0.189 122.179 122.820 -0.752 0.000 2.475 408 A HA 0.523 4.846 4.320 0.005 0.000 0.301 408 A C 0.874 178.237 177.584 -0.368 0.000 1.059 408 A CA -0.432 51.096 52.037 -0.849 0.000 0.710 408 A CB 1.072 19.013 19.000 -1.764 0.000 1.288 408 A HN 0.231 nan 8.150 nan 0.000 0.408 409 T N -1.141 113.142 114.554 -0.452 0.000 2.962 409 T HA -0.006 4.347 4.350 0.005 0.000 0.270 409 T C 0.605 175.385 174.700 0.134 0.000 1.088 409 T CA 0.926 62.964 62.100 -0.104 0.000 1.127 409 T CB -0.477 68.353 68.868 -0.064 0.000 0.883 409 T HN 0.713 nan 8.240 nan 0.000 0.493 410 W N 0.419 121.988 121.300 0.449 0.000 2.497 410 W HA 0.740 5.403 4.660 0.004 0.000 0.359 410 W C -0.990 175.914 176.519 0.640 0.000 1.131 410 W CA -1.794 55.831 57.345 0.468 0.000 1.280 410 W CB 0.727 30.448 29.460 0.436 0.000 1.319 410 W HN -0.084 nan 8.180 nan 0.000 0.626 411 I N 3.149 124.215 120.570 0.826 0.000 2.497 411 I HA 0.181 4.353 4.170 0.005 0.000 0.284 411 I C -2.062 174.230 176.117 0.290 0.000 1.060 411 I CA -2.119 59.482 61.300 0.502 0.000 1.071 411 I CB 2.018 40.133 38.000 0.191 0.000 1.216 411 I HN -0.017 nan 8.210 nan 0.000 0.442 412 P HA 0.231 nan 4.420 nan 0.000 0.276 412 P C -0.730 176.477 177.300 -0.154 0.000 1.261 412 P CA -0.360 62.832 63.100 0.154 0.000 0.800 412 P CB 1.067 32.952 31.700 0.309 0.000 1.066 413 E N 0.007 120.142 120.200 -0.107 0.000 2.349 413 E HA 0.326 4.679 4.350 0.005 0.000 0.265 413 E C -0.497 176.026 176.600 -0.127 0.000 1.064 413 E CA 0.210 56.431 56.400 -0.298 0.000 0.886 413 E CB 0.580 30.180 29.700 -0.167 0.000 1.036 413 E HN 0.508 nan 8.360 nan 0.000 0.413 414 W N 0.084 121.273 121.300 -0.185 0.000 3.146 414 W HA 0.489 5.152 4.660 0.005 0.000 0.319 414 W C -1.114 175.106 176.519 -0.498 0.000 1.258 414 W CA -0.959 56.180 57.345 -0.345 0.000 1.189 414 W CB 0.180 29.299 29.460 -0.569 0.000 1.412 414 W HN 0.471 nan 8.180 nan 0.000 0.567 415 E N 0.574 120.605 120.200 -0.282 0.000 2.408 415 E HA 0.733 5.085 4.350 0.005 0.000 0.275 415 E C -1.816 174.397 176.600 -0.646 0.000 0.935 415 E CA -1.113 55.057 56.400 -0.383 0.000 0.775 415 E CB 2.487 32.113 29.700 -0.123 0.000 1.277 415 E HN 0.272 nan 8.360 nan 0.000 0.455 416 F N 0.953 120.914 119.950 0.018 0.000 2.427 416 F HA 0.503 5.033 4.527 0.005 0.000 0.346 416 F C 0.245 176.048 175.800 0.006 0.000 1.120 416 F CA -0.784 57.200 58.000 -0.026 0.000 1.033 416 F CB 1.870 40.854 39.000 -0.027 0.000 1.126 416 F HN 0.455 nan 8.300 nan 0.000 0.462 417 V N -0.181 119.812 119.914 0.132 0.000 3.158 417 V HA 0.682 4.804 4.120 0.005 0.000 0.311 417 V C -1.132 175.022 176.094 0.101 0.000 1.181 417 V CA -1.074 61.287 62.300 0.101 0.000 1.054 417 V CB 2.303 34.165 31.823 0.065 0.000 1.085 417 V HN 0.601 nan 8.190 nan 0.000 0.446 418 N N 0.945 119.695 118.700 0.084 0.000 2.511 418 N HA 0.400 5.142 4.740 0.005 0.000 0.249 418 N C -0.389 175.164 175.510 0.072 0.000 0.971 418 N CA -0.304 52.791 53.050 0.076 0.000 0.938 418 N CB 1.123 39.649 38.487 0.066 0.000 1.131 418 N HN 0.843 nan 8.380 nan 0.000 0.505 419 T N 3.354 117.952 114.554 0.074 0.000 2.758 419 T HA 0.085 4.438 4.350 0.005 0.000 0.281 419 T C -2.074 172.660 174.700 0.057 0.000 0.963 419 T CA -0.315 61.829 62.100 0.073 0.000 1.201 419 T CB -0.174 68.737 68.868 0.071 0.000 0.906 419 T HN 0.224 nan 8.240 nan 0.000 0.528 420 P HA 0.180 nan 4.420 nan 0.000 0.271 420 P C -1.806 175.496 177.300 0.004 0.000 1.220 420 P CA -1.419 61.709 63.100 0.047 0.000 0.768 420 P CB 0.462 32.210 31.700 0.081 0.000 0.848 421 P HA -0.187 nan 4.420 nan 0.000 0.217 421 P C 1.297 178.528 177.300 -0.115 0.000 1.151 421 P CA 1.329 64.403 63.100 -0.044 0.000 0.849 421 P CB -0.058 31.625 31.700 -0.029 0.000 0.787 422 L N -0.758 120.351 121.223 -0.189 0.000 2.027 422 L HA -0.132 4.211 4.340 0.005 0.000 0.206 422 L C 2.502 178.941 176.870 -0.718 0.000 1.074 422 L CA 1.478 56.047 54.840 -0.452 0.000 0.745 422 L CB -1.280 40.439 42.059 -0.566 0.000 0.898 422 L HN -0.048 nan 8.230 nan 0.000 0.433 423 V N -2.198 117.401 119.914 -0.525 0.000 2.594 423 V HA -0.232 3.891 4.120 0.005 0.000 0.253 423 V C 2.536 178.615 176.094 -0.026 0.000 1.069 423 V CA 1.632 63.733 62.300 -0.333 0.000 1.082 423 V CB -0.587 31.343 31.823 0.179 0.000 0.680 423 V HN 0.377 nan 8.190 nan 0.000 0.469 424 K N -0.044 120.337 120.400 -0.031 0.000 2.007 424 K HA -0.039 4.284 4.320 0.005 0.000 0.206 424 K C 2.126 178.722 176.600 -0.007 0.000 1.047 424 K CA 1.549 57.860 56.287 0.040 0.000 0.937 424 K CB -0.459 32.044 32.500 0.005 0.000 0.718 424 K HN 0.475 nan 8.250 nan 0.000 0.438 425 L N 0.716 121.890 121.223 -0.081 0.000 2.079 425 L HA -0.212 4.131 4.340 0.005 0.000 0.210 425 L C 2.265 179.101 176.870 -0.057 0.000 1.081 425 L CA 1.435 56.233 54.840 -0.069 0.000 0.752 425 L CB -1.449 40.564 42.059 -0.076 0.000 0.896 425 L HN 0.426 nan 8.230 nan 0.000 0.433 426 W N -0.115 120.964 121.300 -0.367 0.000 2.352 426 W HA -0.294 4.368 4.660 0.004 0.000 0.322 426 W C 2.413 178.748 176.519 -0.307 0.000 1.208 426 W CA 1.348 58.446 57.345 -0.411 0.000 1.286 426 W CB -0.489 28.524 29.460 -0.744 0.000 1.167 426 W HN 0.140 nan 8.180 nan 0.000 0.469 427 Y N 1.262 121.535 120.300 -0.045 0.000 2.569 427 Y HA -0.215 4.337 4.550 0.004 0.000 0.293 427 Y C 2.646 178.464 175.900 -0.137 0.000 1.144 427 Y CA 1.781 59.811 58.100 -0.116 0.000 1.321 427 Y CB -1.218 37.270 38.460 0.046 0.000 0.982 427 Y HN 0.229 nan 8.280 nan 0.000 0.558 428 Q N -0.069 119.715 119.800 -0.028 0.000 2.170 428 Q HA -0.160 4.183 4.340 0.005 0.000 0.203 428 Q C 1.117 177.054 176.000 -0.106 0.000 0.976 428 Q CA 0.951 56.727 55.803 -0.045 0.000 0.858 428 Q CB -0.114 28.593 28.738 -0.051 0.000 0.907 428 Q HN 0.388 nan 8.270 nan 0.000 0.433 429 L N 1.712 122.804 121.223 -0.218 0.000 2.675 429 L HA 0.085 4.428 4.340 0.005 0.000 0.239 429 L C 0.266 176.991 176.870 -0.243 0.000 1.151 429 L CA 0.875 55.556 54.840 -0.265 0.000 0.905 429 L CB -0.417 41.387 42.059 -0.425 0.000 1.057 429 L HN 0.103 nan 8.230 nan 0.000 0.435 430 E N 0.760 120.864 120.200 -0.159 0.000 2.392 430 E HA -0.015 4.337 4.350 0.005 0.000 0.264 430 E C 0.393 176.958 176.600 -0.059 0.000 1.024 430 E CA -0.058 56.288 56.400 -0.091 0.000 0.903 430 E CB 0.836 30.526 29.700 -0.016 0.000 0.963 430 E HN 0.103 nan 8.360 nan 0.000 0.432 431 K N 2.565 122.940 120.400 -0.041 0.000 2.355 431 K HA 0.028 4.351 4.320 0.005 0.000 0.270 431 K C -0.333 176.266 176.600 -0.001 0.000 1.003 431 K CA 0.396 56.671 56.287 -0.022 0.000 0.957 431 K CB 0.590 33.085 32.500 -0.010 0.000 0.939 431 K HN 0.422 nan 8.250 nan 0.000 0.482 432 E N 2.197 122.398 120.200 0.001 0.000 2.410 432 E HA 0.392 4.745 4.350 0.005 0.000 0.269 432 E C -2.175 174.434 176.600 0.014 0.000 0.937 432 E CA -1.890 54.518 56.400 0.012 0.000 0.793 432 E CB 1.422 31.126 29.700 0.007 0.000 1.314 432 E HN 0.637 nan 8.360 nan 0.000 0.447 433 P HA 0.000 nan 4.420 nan 0.000 0.216 433 P CA 0.000 63.111 63.100 0.019 0.000 0.800 433 P CB 0.000 31.716 31.700 0.027 0.000 0.726