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 3nbp_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK XXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TTXXXXXXXX XXXXWMGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLXX XTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE AXXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.164 176.117 0.079 0.000 1.063 5 I CA 0.000 61.348 61.300 0.080 0.000 1.566 5 I CB 0.000 38.061 38.000 0.101 0.000 1.214 6 E N 3.798 124.045 120.200 0.077 0.000 2.469 6 E HA 0.791 5.140 4.350 -0.002 0.000 0.246 6 E C -0.906 175.751 176.600 0.095 0.000 0.969 6 E CA -0.730 55.718 56.400 0.079 0.000 0.881 6 E CB 1.454 31.194 29.700 0.066 0.000 1.320 6 E HN 0.482 nan 8.360 nan 0.000 0.421 7 T N -1.234 113.378 114.554 0.097 0.000 2.794 7 T HA 0.405 4.754 4.350 -0.002 0.000 0.280 7 T C -0.200 174.569 174.700 0.116 0.000 0.987 7 T CA -0.895 61.273 62.100 0.115 0.000 0.993 7 T CB 1.115 70.051 68.868 0.114 0.000 0.939 7 T HN 0.279 nan 8.240 nan 0.000 0.449 8 V N 6.748 126.747 119.914 0.142 0.000 2.470 8 V HA 0.315 4.434 4.120 -0.002 0.000 0.276 8 V C -1.721 174.472 176.094 0.166 0.000 1.040 8 V CA -1.523 60.877 62.300 0.166 0.000 1.008 8 V CB 0.471 32.425 31.823 0.219 0.000 0.990 8 V HN 0.835 nan 8.190 nan 0.000 0.477 9 P HA 0.228 nan 4.420 nan 0.000 0.276 9 P C -0.753 176.617 177.300 0.117 0.000 1.235 9 P CA 0.046 63.218 63.100 0.119 0.000 0.772 9 P CB 1.092 32.859 31.700 0.111 0.000 0.871 10 V N 4.233 124.104 119.914 -0.073 0.000 2.667 10 V HA 0.611 4.730 4.120 -0.002 0.000 0.308 10 V C 0.321 176.354 176.094 -0.101 0.000 1.048 10 V CA -0.562 61.484 62.300 -0.424 0.000 0.928 10 V CB 1.831 32.994 31.823 -1.100 0.000 1.004 10 V HN 0.617 nan 8.190 nan 0.000 0.444 11 K N 3.912 124.273 120.400 -0.065 0.000 2.535 11 K HA 0.513 4.832 4.320 -0.002 0.000 0.251 11 K C -0.369 176.255 176.600 0.041 0.000 0.942 11 K CA -0.680 55.643 56.287 0.060 0.000 0.798 11 K CB 2.266 34.817 32.500 0.085 0.000 1.267 11 K HN 0.401 nan 8.250 nan 0.000 0.434 12 L N 0.660 121.894 121.223 0.018 0.000 2.023 12 L HA 0.103 4.442 4.340 -0.002 0.000 0.205 12 L C 0.313 177.173 176.870 -0.017 0.000 1.073 12 L CA 1.152 55.976 54.840 -0.027 0.000 0.745 12 L CB -0.222 41.744 42.059 -0.154 0.000 0.900 12 L HN 0.822 nan 8.230 nan 0.000 0.435 13 K N -2.617 117.777 120.400 -0.009 0.000 2.976 13 K HA 0.053 4.372 4.320 -0.002 0.000 0.326 13 K C -2.245 174.362 176.600 0.010 0.000 1.180 13 K CA -0.611 55.676 56.287 -0.000 0.000 0.936 13 K CB 0.762 33.256 32.500 -0.011 0.000 1.355 13 K HN -0.342 nan 8.250 nan 0.000 0.388 14 P HA -0.075 nan 4.420 nan 0.000 0.222 14 P C 0.712 178.030 177.300 0.029 0.000 1.147 14 P CA 1.464 64.582 63.100 0.029 0.000 0.790 14 P CB 0.357 32.074 31.700 0.028 0.000 0.780 15 G N -1.004 107.808 108.800 0.020 0.000 2.651 15 G HA2 0.092 4.051 3.960 -0.002 0.000 0.207 15 G HA3 0.092 4.051 3.960 -0.002 0.000 0.207 15 G C 0.582 175.495 174.900 0.021 0.000 1.131 15 G CA -0.148 44.966 45.100 0.023 0.000 0.816 15 G HN 0.196 nan 8.290 nan 0.000 0.534 16 M N 2.209 121.812 119.600 0.005 0.000 2.268 16 M HA 0.248 4.727 4.480 -0.002 0.000 0.349 16 M C -0.693 175.591 176.300 -0.026 0.000 1.485 16 M CA -0.069 55.226 55.300 -0.009 0.000 1.094 16 M CB 0.690 33.275 32.600 -0.026 0.000 1.843 16 M HN 0.083 nan 8.290 nan 0.000 0.460 17 D N 3.231 123.635 120.400 0.006 0.000 2.229 17 D HA 0.524 5.163 4.640 -0.002 0.000 0.249 17 D C 0.225 176.503 176.300 -0.036 0.000 1.027 17 D CA -0.030 53.994 54.000 0.041 0.000 0.923 17 D CB 1.217 42.107 40.800 0.150 0.000 1.174 17 D HN 0.681 nan 8.370 nan 0.000 0.443 18 G N 1.540 110.256 108.800 -0.139 0.000 2.732 18 G HA2 0.225 4.184 3.960 -0.002 0.000 0.244 18 G HA3 0.225 4.184 3.960 -0.002 0.000 0.244 18 G C -2.150 172.780 174.900 0.050 0.000 1.226 18 G CA -0.825 44.065 45.100 -0.350 0.000 0.860 18 G HN 0.474 nan 8.290 nan 0.000 0.583 19 P HA 0.268 nan 4.420 nan 0.000 0.274 19 P C -0.886 176.579 177.300 0.275 0.000 1.231 19 P CA -0.152 63.047 63.100 0.164 0.000 0.790 19 P CB 1.091 32.872 31.700 0.136 0.000 0.951 20 K N 1.162 121.680 120.400 0.196 0.000 3.157 20 K HA 0.317 4.636 4.320 -0.002 0.000 0.173 20 K C -1.042 175.627 176.600 0.115 0.000 1.127 20 K CA -0.377 56.004 56.287 0.156 0.000 0.849 20 K CB 1.056 33.632 32.500 0.127 0.000 1.038 20 K HN 0.166 nan 8.250 nan 0.000 0.603 21 V N 1.745 121.729 119.914 0.117 0.000 2.427 21 V HA 0.262 4.381 4.120 -0.002 0.000 0.286 21 V C 0.419 176.575 176.094 0.103 0.000 1.034 21 V CA -0.902 61.467 62.300 0.115 0.000 0.893 21 V CB 1.376 33.272 31.823 0.121 0.000 0.982 21 V HN 0.374 nan 8.190 nan 0.000 0.452 22 K N 2.456 122.924 120.400 0.112 0.000 2.319 22 K HA 0.196 4.515 4.320 -0.002 0.000 0.265 22 K C -0.116 176.553 176.600 0.114 0.000 1.000 22 K CA -0.310 56.034 56.287 0.095 0.000 0.943 22 K CB 0.539 33.099 32.500 0.100 0.000 0.950 22 K HN 0.629 nan 8.250 nan 0.000 0.485 23 Q N 2.723 122.561 119.800 0.062 0.000 2.296 23 Q HA 0.036 4.375 4.340 -0.002 0.000 0.257 23 Q C -1.210 174.849 176.000 0.099 0.000 0.942 23 Q CA -0.392 55.438 55.803 0.046 0.000 0.939 23 Q CB 0.583 29.308 28.738 -0.022 0.000 1.198 23 Q HN 0.490 nan 8.270 nan 0.000 0.429 24 W N 7.725 129.076 121.300 0.085 0.000 2.223 24 W HA 0.178 4.837 4.660 -0.001 0.000 0.334 24 W C -2.203 174.365 176.519 0.081 0.000 1.334 24 W CA -1.617 55.826 57.345 0.163 0.000 1.246 24 W CB 0.674 30.362 29.460 0.381 0.000 1.184 24 W HN 0.587 nan 8.180 nan 0.000 0.563 25 P HA 0.031 nan 4.420 nan 0.000 0.265 25 P C -0.803 176.486 177.300 -0.018 0.000 1.193 25 P CA 0.660 63.617 63.100 -0.238 0.000 0.765 25 P CB 0.802 32.281 31.700 -0.368 0.000 0.823 26 L N 2.278 123.491 121.223 -0.017 0.000 2.342 26 L HA 0.433 4.772 4.340 -0.002 0.000 0.271 26 L C 1.184 178.026 176.870 -0.048 0.000 1.008 26 L CA -0.823 54.020 54.840 0.006 0.000 0.818 26 L CB 1.802 43.855 42.059 -0.010 0.000 1.296 26 L HN 0.357 nan 8.230 nan 0.000 0.427 27 T N -2.981 111.539 114.554 -0.056 0.000 2.913 27 T HA 0.075 4.424 4.350 -0.002 0.000 0.297 27 T C 0.943 175.589 174.700 -0.089 0.000 1.029 27 T CA -0.452 61.608 62.100 -0.066 0.000 1.104 27 T CB 1.366 70.203 68.868 -0.053 0.000 0.964 27 T HN 0.795 nan 8.240 nan 0.000 0.532 28 E N 1.385 121.541 120.200 -0.073 0.000 2.113 28 E HA -0.374 3.975 4.350 -0.002 0.000 0.210 28 E C 1.955 178.481 176.600 -0.123 0.000 1.040 28 E CA 2.403 58.755 56.400 -0.080 0.000 0.847 28 E CB -0.187 29.483 29.700 -0.050 0.000 0.755 28 E HN 0.972 nan 8.360 nan 0.000 0.459 29 E N 0.314 120.439 120.200 -0.126 0.000 2.118 29 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 29 E C 1.991 178.298 176.600 -0.489 0.000 0.992 29 E CA 1.450 57.729 56.400 -0.203 0.000 0.804 29 E CB -0.159 29.514 29.700 -0.045 0.000 0.741 29 E HN 0.213 nan 8.360 nan 0.000 0.458 30 K N 0.580 120.707 120.400 -0.457 0.000 2.031 30 K HA -0.010 4.309 4.320 -0.002 0.000 0.205 30 K C 2.291 178.669 176.600 -0.369 0.000 1.049 30 K CA 1.428 57.386 56.287 -0.549 0.000 0.939 30 K CB -0.165 32.156 32.500 -0.299 0.000 0.717 30 K HN 0.147 nan 8.250 nan 0.000 0.438 31 I N 1.673 122.108 120.570 -0.225 0.000 2.163 31 I HA -0.334 3.835 4.170 -0.002 0.000 0.243 31 I C 2.188 178.211 176.117 -0.156 0.000 1.085 31 I CA 1.519 62.729 61.300 -0.150 0.000 1.347 31 I CB -0.246 37.693 38.000 -0.102 0.000 1.044 31 I HN 0.134 nan 8.210 nan 0.000 0.408 32 K N 0.796 121.088 120.400 -0.180 0.000 2.057 32 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 32 K C 2.272 178.748 176.600 -0.206 0.000 1.049 32 K CA 1.461 57.654 56.287 -0.157 0.000 0.931 32 K CB -0.285 32.135 32.500 -0.133 0.000 0.714 32 K HN 0.328 nan 8.250 nan 0.000 0.440 33 A N 1.389 123.979 122.820 -0.383 0.000 1.933 33 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 33 A C 2.108 179.548 177.584 -0.240 0.000 1.175 33 A CA 1.234 52.992 52.037 -0.465 0.000 0.628 33 A CB -0.537 17.781 19.000 -1.136 0.000 0.814 33 A HN 0.142 nan 8.150 nan 0.000 0.444 34 L N -0.082 121.017 121.223 -0.208 0.000 2.044 34 L HA -0.138 4.201 4.340 -0.002 0.000 0.205 34 L C 2.728 179.571 176.870 -0.046 0.000 1.075 34 L CA 1.369 56.148 54.840 -0.102 0.000 0.747 34 L CB -0.788 41.221 42.059 -0.084 0.000 0.903 34 L HN 0.429 nan 8.230 nan 0.000 0.435 35 V N -2.290 117.603 119.914 -0.036 0.000 2.324 35 V HA -0.297 3.822 4.120 -0.002 0.000 0.250 35 V C 2.090 178.180 176.094 -0.007 0.000 1.060 35 V CA 1.841 64.144 62.300 0.005 0.000 1.042 35 V CB -0.750 31.076 31.823 0.006 0.000 0.650 35 V HN 0.476 nan 8.190 nan 0.000 0.450 36 E N 0.608 120.792 120.200 -0.027 0.000 2.005 36 E HA -0.182 4.167 4.350 -0.002 0.000 0.198 36 E C 2.230 178.821 176.600 -0.014 0.000 1.010 36 E CA 2.153 58.545 56.400 -0.014 0.000 0.825 36 E CB -0.368 29.327 29.700 -0.008 0.000 0.769 36 E HN 0.676 nan 8.360 nan 0.000 0.456 37 I N 0.955 121.516 120.570 -0.014 0.000 2.113 37 I HA -0.387 3.782 4.170 -0.002 0.000 0.242 37 I C 2.680 178.754 176.117 -0.072 0.000 1.064 37 I CA 1.131 62.423 61.300 -0.012 0.000 1.320 37 I CB -0.443 37.562 38.000 0.008 0.000 1.028 37 I HN 0.263 nan 8.210 nan 0.000 0.406 38 C N 0.116 119.347 119.300 -0.115 0.000 2.432 38 C HA -0.106 4.353 4.460 -0.002 0.000 0.280 38 C C 2.969 177.777 174.990 -0.303 0.000 1.353 38 C CA 1.307 60.143 59.018 -0.304 0.000 1.766 38 C CB -1.190 26.334 27.740 -0.360 0.000 1.924 38 C HN 0.553 nan 8.230 nan 0.000 0.509 39 T N 0.521 115.016 114.554 -0.099 0.000 2.698 39 T HA -0.111 4.238 4.350 -0.002 0.000 0.260 39 T C 1.807 176.477 174.700 -0.050 0.000 1.044 39 T CA 1.077 63.160 62.100 -0.028 0.000 1.149 39 T CB -0.249 68.627 68.868 0.014 0.000 0.864 39 T HN 0.510 nan 8.240 nan 0.000 0.419 40 E N 1.179 121.354 120.200 -0.041 0.000 2.097 40 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 40 E C 2.166 178.734 176.600 -0.054 0.000 1.000 40 E CA 1.212 57.596 56.400 -0.027 0.000 0.804 40 E CB -0.399 29.299 29.700 -0.003 0.000 0.740 40 E HN 0.525 nan 8.360 nan 0.000 0.454 41 M N 0.208 119.743 119.600 -0.108 0.000 2.175 41 M HA -0.167 4.312 4.480 -0.002 0.000 0.264 41 M C 2.391 178.586 176.300 -0.174 0.000 1.063 41 M CA 1.465 56.663 55.300 -0.169 0.000 1.119 41 M CB -0.206 32.240 32.600 -0.257 0.000 1.377 41 M HN 0.084 nan 8.290 nan 0.000 0.415 42 E N 0.922 121.020 120.200 -0.170 0.000 2.047 42 E HA -0.216 4.133 4.350 -0.002 0.000 0.191 42 E C 1.808 178.384 176.600 -0.040 0.000 0.987 42 E CA 1.389 57.734 56.400 -0.091 0.000 0.799 42 E CB 0.050 29.752 29.700 0.003 0.000 0.752 42 E HN 0.387 nan 8.360 nan 0.000 0.449 43 K N 0.455 120.838 120.400 -0.028 0.000 2.044 43 K HA -0.175 4.144 4.320 -0.002 0.000 0.210 43 K C 2.048 178.642 176.600 -0.011 0.000 1.049 43 K CA 1.915 58.195 56.287 -0.011 0.000 0.927 43 K CB -0.093 32.403 32.500 -0.005 0.000 0.713 43 K HN 0.232 nan 8.250 nan 0.000 0.443 44 E N -0.562 119.627 120.200 -0.019 0.000 2.516 44 E HA -0.037 4.312 4.350 -0.002 0.000 0.199 44 E C 0.783 177.376 176.600 -0.012 0.000 1.069 44 E CA 0.353 56.748 56.400 -0.007 0.000 0.876 44 E CB 0.118 29.817 29.700 -0.001 0.000 0.843 44 E HN 0.538 nan 8.360 nan 0.000 0.530 45 G N 1.690 110.474 108.800 -0.028 0.000 2.155 45 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.257 45 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.257 45 G C 0.834 175.709 174.900 -0.041 0.000 0.983 45 G CA 0.887 45.973 45.100 -0.023 0.000 0.676 45 G HN 0.283 nan 8.290 nan 0.000 0.528 46 K N -0.442 119.899 120.400 -0.099 0.000 2.103 46 K HA 0.235 4.554 4.320 -0.002 0.000 0.204 46 K C 1.644 178.127 176.600 -0.195 0.000 1.052 46 K CA 1.451 57.645 56.287 -0.155 0.000 0.945 46 K CB 0.026 32.328 32.500 -0.330 0.000 0.722 46 K HN 0.822 nan 8.250 nan 0.000 0.443 47 I N -3.523 116.896 120.570 -0.252 0.000 3.264 47 I HA 0.444 4.613 4.170 -0.002 0.000 0.309 47 I C -1.006 175.050 176.117 -0.102 0.000 1.099 47 I CA -1.036 60.096 61.300 -0.279 0.000 0.989 47 I CB 2.502 40.197 38.000 -0.509 0.000 1.250 47 I HN -0.311 nan 8.210 nan 0.000 0.478 48 S N 0.909 116.598 115.700 -0.018 0.000 2.566 48 S HA 0.366 4.835 4.470 -0.002 0.000 0.273 48 S C -1.005 173.619 174.600 0.039 0.000 1.157 48 S CA -1.024 57.196 58.200 0.034 0.000 0.938 48 S CB 1.609 64.797 63.200 -0.019 0.000 1.087 48 S HN 0.476 nan 8.310 nan 0.000 0.474 49 K N 2.309 122.690 120.400 -0.032 0.000 2.489 49 K HA 0.232 4.551 4.320 -0.002 0.000 0.278 49 K C 0.014 176.490 176.600 -0.207 0.000 1.000 49 K CA 0.345 56.462 56.287 -0.284 0.000 1.012 49 K CB 0.053 32.379 32.500 -0.290 0.000 0.903 49 K HN 0.671 nan 8.250 nan 0.000 0.485 50 I N -1.703 118.717 120.570 -0.251 0.000 2.957 50 I HA 0.599 4.768 4.170 -0.002 0.000 0.310 50 I C 0.416 176.431 176.117 -0.171 0.000 1.063 50 I CA -1.064 60.128 61.300 -0.179 0.000 1.033 50 I CB 1.984 39.888 38.000 -0.160 0.000 1.230 50 I HN 0.477 nan 8.210 nan 0.000 0.447 51 G N 0.935 109.655 108.800 -0.134 0.000 2.671 51 G HA2 0.594 4.553 3.960 -0.002 0.000 0.275 51 G HA3 0.594 4.553 3.960 -0.002 0.000 0.275 51 G C -2.134 172.696 174.900 -0.118 0.000 1.368 51 G CA -1.159 43.869 45.100 -0.121 0.000 1.044 51 G HN 0.536 nan 8.290 nan 0.000 0.543 52 P HA 0.036 nan 4.420 nan 0.000 0.231 52 P C 1.408 178.639 177.300 -0.115 0.000 1.168 52 P CA 0.602 63.638 63.100 -0.106 0.000 0.779 52 P CB 0.228 31.873 31.700 -0.091 0.000 0.844 53 E N -0.381 119.755 120.200 -0.106 0.000 2.463 53 E HA -0.139 4.210 4.350 -0.002 0.000 0.201 53 E C 0.122 176.640 176.600 -0.136 0.000 1.045 53 E CA 0.658 56.994 56.400 -0.107 0.000 0.872 53 E CB -0.810 28.840 29.700 -0.084 0.000 0.797 53 E HN 0.139 nan 8.360 nan 0.000 0.538 54 N N 1.915 120.526 118.700 -0.148 0.000 2.609 54 N HA 0.135 4.874 4.740 -0.002 0.000 0.234 54 N C -1.974 173.387 175.510 -0.249 0.000 1.001 54 N CA -1.968 50.982 53.050 -0.166 0.000 0.926 54 N CB 1.556 39.984 38.487 -0.098 0.000 1.130 54 N HN -0.074 nan 8.380 nan 0.000 0.510 55 P HA 0.080 nan 4.420 nan 0.000 0.255 55 P C -0.446 176.615 177.300 -0.398 0.000 1.248 55 P CA 0.199 63.032 63.100 -0.444 0.000 0.807 55 P CB 0.040 31.441 31.700 -0.499 0.000 1.150 56 Y N 1.000 121.288 120.300 -0.020 0.000 2.304 56 Y HA 0.460 5.010 4.550 -0.001 0.000 0.327 56 Y C 0.898 176.808 175.900 0.017 0.000 1.209 56 Y CA -0.436 57.673 58.100 0.015 0.000 1.299 56 Y CB 0.250 38.730 38.460 0.033 0.000 1.249 56 Y HN -0.124 nan 8.280 nan 0.000 0.519 57 N N -0.336 118.492 118.700 0.213 0.000 2.493 57 N HA 0.379 5.118 4.740 -0.002 0.000 0.279 57 N C -1.770 173.818 175.510 0.131 0.000 1.082 57 N CA -0.371 52.763 53.050 0.140 0.000 0.963 57 N CB 1.494 40.030 38.487 0.082 0.000 1.627 57 N HN 0.549 nan 8.380 nan 0.000 0.499 58 T N 3.357 117.978 114.554 0.112 0.000 2.841 58 T HA 0.578 4.927 4.350 -0.002 0.000 0.283 58 T C -2.690 171.984 174.700 -0.044 0.000 1.000 58 T CA -1.188 60.924 62.100 0.020 0.000 0.977 58 T CB 1.805 70.641 68.868 -0.054 0.000 0.979 58 T HN 0.300 nan 8.240 nan 0.000 0.446 59 P HA 0.344 nan 4.420 nan 0.000 0.274 59 P C -0.923 176.100 177.300 -0.462 0.000 1.231 59 P CA -0.546 62.405 63.100 -0.249 0.000 0.790 59 P CB 0.539 32.136 31.700 -0.172 0.000 0.951 60 V N -0.517 119.016 119.914 -0.634 0.000 2.769 60 V HA 0.750 4.869 4.120 -0.002 0.000 0.312 60 V C -0.877 174.693 176.094 -0.873 0.000 1.061 60 V CA -0.766 61.167 62.300 -0.611 0.000 0.931 60 V CB 1.365 32.915 31.823 -0.455 0.000 1.010 60 V HN 0.321 nan 8.190 nan 0.000 0.433 61 F N 1.011 120.906 119.950 -0.091 0.000 2.643 61 F HA 0.919 5.445 4.527 -0.002 0.000 0.314 61 F C 0.273 176.029 175.800 -0.073 0.000 1.096 61 F CA -0.598 57.342 58.000 -0.100 0.000 0.953 61 F CB 2.244 41.140 39.000 -0.174 0.000 1.345 61 F HN 0.869 nan 8.300 nan 0.000 0.468 62 A N 1.649 124.556 122.820 0.145 0.000 2.355 62 A HA 0.909 5.228 4.320 -0.002 0.000 0.317 62 A C -0.779 177.031 177.584 0.376 0.000 1.094 62 A CA -0.525 51.628 52.037 0.193 0.000 0.764 62 A CB 0.815 19.802 19.000 -0.020 0.000 1.230 62 A HN 0.756 nan 8.150 nan 0.000 0.448 63 I N -1.271 119.521 120.570 0.369 0.000 3.595 63 I HA 0.754 4.923 4.170 -0.002 0.000 0.289 63 I C -0.387 175.733 176.117 0.005 0.000 1.145 63 I CA -1.157 60.257 61.300 0.191 0.000 1.071 63 I CB 1.381 39.453 38.000 0.119 0.000 1.364 63 I HN 0.356 nan 8.210 nan 0.000 0.486 69 T N -0.133 114.330 114.554 -0.152 0.000 2.971 69 T HA 0.453 4.802 4.350 -0.002 0.000 0.252 69 T C 0.543 175.121 174.700 -0.203 0.000 1.022 69 T CA -0.052 61.942 62.100 -0.177 0.000 0.980 69 T CB 0.031 68.838 68.868 -0.100 0.000 1.044 69 T HN 0.241 nan 8.240 nan 0.000 0.501 70 K N 0.982 121.299 120.400 -0.138 0.000 2.298 70 K HA 0.301 4.620 4.320 -0.002 0.000 0.280 70 K C -1.077 175.460 176.600 -0.105 0.000 1.032 70 K CA -0.644 55.606 56.287 -0.061 0.000 0.958 70 K CB 0.537 33.034 32.500 -0.006 0.000 0.978 70 K HN 0.318 nan 8.250 nan 0.000 0.472 71 W N 2.770 124.068 121.300 -0.003 0.000 2.261 71 W HA 0.254 4.913 4.660 -0.002 0.000 0.323 71 W C 0.659 177.181 176.519 0.006 0.000 1.243 71 W CA -0.278 57.065 57.345 -0.003 0.000 1.210 71 W CB 0.808 30.266 29.460 -0.004 0.000 1.149 71 W HN 0.231 nan 8.180 nan 0.000 0.562 72 R N 3.314 123.995 120.500 0.300 0.000 2.628 72 R HA 0.251 4.590 4.340 -0.002 0.000 0.288 72 R C -1.016 175.397 176.300 0.188 0.000 0.980 72 R CA -1.042 55.172 56.100 0.190 0.000 0.891 72 R CB 1.747 32.114 30.300 0.112 0.000 1.188 72 R HN 0.572 nan 8.270 nan 0.000 0.450 73 K N 4.499 124.982 120.400 0.139 0.000 2.316 73 K HA 0.149 4.468 4.320 -0.002 0.000 0.289 73 K C -0.845 175.811 176.600 0.094 0.000 1.070 73 K CA -0.354 55.983 56.287 0.082 0.000 0.928 73 K CB 0.514 33.028 32.500 0.024 0.000 1.039 73 K HN 0.383 nan 8.250 nan 0.000 0.480 74 L N 5.583 126.863 121.223 0.095 0.000 2.295 74 L HA 0.396 4.735 4.340 -0.002 0.000 0.285 74 L C -1.353 175.544 176.870 0.044 0.000 1.035 74 L CA -0.519 54.398 54.840 0.129 0.000 0.806 74 L CB 1.647 43.827 42.059 0.202 0.000 1.214 74 L HN 0.416 nan 8.230 nan 0.000 0.426 75 V N 3.528 123.438 119.914 -0.007 0.000 2.448 75 V HA 0.296 4.415 4.120 -0.002 0.000 0.295 75 V C -0.667 175.293 176.094 -0.224 0.000 1.025 75 V CA -0.701 61.447 62.300 -0.253 0.000 0.859 75 V CB 1.546 33.095 31.823 -0.458 0.000 0.988 75 V HN 0.702 nan 8.190 nan 0.000 0.431 76 D N 3.414 123.704 120.400 -0.184 0.000 2.483 76 D HA 0.249 4.888 4.640 -0.002 0.000 0.220 76 D C 0.245 176.457 176.300 -0.147 0.000 1.173 76 D CA -0.170 53.816 54.000 -0.023 0.000 0.964 76 D CB 0.180 41.110 40.800 0.217 0.000 1.046 76 D HN 0.372 nan 8.370 nan 0.000 0.517 77 F N 2.073 122.097 119.950 0.124 0.000 2.693 77 F HA 0.228 4.754 4.527 -0.001 0.000 0.303 77 F C 2.011 177.887 175.800 0.127 0.000 1.143 77 F CA -0.133 57.947 58.000 0.134 0.000 1.389 77 F CB -0.079 39.033 39.000 0.187 0.000 1.060 77 F HN 0.283 nan 8.300 nan 0.000 0.535 78 R N 0.044 120.658 120.500 0.190 0.000 2.094 78 R HA -0.182 4.157 4.340 -0.002 0.000 0.239 78 R C 2.039 178.431 176.300 0.153 0.000 1.137 78 R CA 1.562 57.731 56.100 0.115 0.000 0.943 78 R CB -0.245 30.037 30.300 -0.030 0.000 0.850 78 R HN 0.151 nan 8.270 nan 0.000 0.433 79 E N 0.673 120.963 120.200 0.149 0.000 2.072 79 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 79 E C 1.950 178.662 176.600 0.187 0.000 0.985 79 E CA 0.795 57.281 56.400 0.144 0.000 0.801 79 E CB -0.268 29.504 29.700 0.120 0.000 0.750 79 E HN 0.101 nan 8.360 nan 0.000 0.452 80 L N 1.899 123.274 121.223 0.253 0.000 2.017 80 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 80 L C 1.614 178.732 176.870 0.412 0.000 1.073 80 L CA 1.685 56.689 54.840 0.273 0.000 0.745 80 L CB -0.810 41.429 42.059 0.300 0.000 0.894 80 L HN 0.032 nan 8.230 nan 0.000 0.432 81 N N -0.004 118.989 118.700 0.487 0.000 2.104 81 N HA -0.214 4.525 4.740 -0.002 0.000 0.190 81 N C 1.808 177.704 175.510 0.642 0.000 1.024 81 N CA 1.453 54.853 53.050 0.584 0.000 0.853 81 N CB -0.238 38.407 38.487 0.264 0.000 1.008 81 N HN 0.429 nan 8.380 nan 0.000 0.424 82 K N 0.611 121.239 120.400 0.380 0.000 2.057 82 K HA -0.008 4.311 4.320 -0.002 0.000 0.207 82 K C 1.995 178.706 176.600 0.185 0.000 1.049 82 K CA 1.042 57.490 56.287 0.268 0.000 0.931 82 K CB -0.022 32.575 32.500 0.162 0.000 0.714 82 K HN 0.139 nan 8.250 nan 0.000 0.440 83 R N -0.363 120.240 120.500 0.172 0.000 2.236 83 R HA 0.012 4.351 4.340 -0.002 0.000 0.208 83 R C 1.782 178.137 176.300 0.090 0.000 1.036 83 R CA 0.994 57.144 56.100 0.083 0.000 1.001 83 R CB 0.162 30.474 30.300 0.020 0.000 0.896 83 R HN 0.115 nan 8.270 nan 0.000 0.464 84 T N 0.074 114.769 114.554 0.235 0.000 3.031 84 T HA -0.073 4.276 4.350 -0.002 0.000 0.254 84 T C 1.389 175.997 174.700 -0.154 0.000 1.060 84 T CA 0.231 62.481 62.100 0.250 0.000 1.135 84 T CB 0.047 69.350 68.868 0.725 0.000 0.896 84 T HN 0.185 nan 8.240 nan 0.000 0.472 85 Q N 0.987 120.493 119.800 -0.491 0.000 2.321 85 Q HA -0.393 3.946 4.340 -0.002 0.000 0.223 85 Q C 1.677 177.083 176.000 -0.991 0.000 1.087 85 Q CA 2.767 57.819 55.803 -1.253 0.000 0.982 85 Q CB -0.492 27.897 28.738 -0.582 0.000 1.093 85 Q HN 0.608 nan 8.270 nan 0.000 0.478 86 D N -1.675 118.461 120.400 -0.439 0.000 2.123 86 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 86 D C 1.514 177.691 176.300 -0.205 0.000 0.992 86 D CA 1.439 55.283 54.000 -0.261 0.000 0.833 86 D CB -0.262 40.466 40.800 -0.120 0.000 0.954 86 D HN 0.402 nan 8.370 nan 0.000 0.455 87 F N 0.697 120.472 119.950 -0.291 0.000 2.075 87 F HA -0.098 4.428 4.527 -0.001 0.000 0.297 87 F C 1.938 177.650 175.800 -0.147 0.000 1.113 87 F CA 1.950 59.844 58.000 -0.177 0.000 1.218 87 F CB -0.473 38.466 39.000 -0.102 0.000 0.984 87 F HN 0.261 nan 8.300 nan 0.000 0.472 88 W N -0.081 121.217 121.300 -0.004 0.000 2.770 88 W HA 0.104 4.763 4.660 -0.002 0.000 0.256 88 W C 1.573 178.018 176.519 -0.123 0.000 1.291 88 W CA 0.792 58.048 57.345 -0.147 0.000 1.396 88 W CB -0.852 28.498 29.460 -0.184 0.000 1.114 88 W HN 0.228 nan 8.180 nan 0.000 0.637 89 E N 0.754 120.835 120.200 -0.197 0.000 2.175 89 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 89 E C 2.222 178.771 176.600 -0.085 0.000 0.934 89 E CA 0.491 56.846 56.400 -0.076 0.000 0.870 89 E CB 0.301 29.817 29.700 -0.307 0.000 0.838 89 E HN 0.038 nan 8.360 nan 0.000 0.474 90 V N 0.241 120.056 119.914 -0.164 0.000 2.484 90 V HA -0.063 4.056 4.120 -0.002 0.000 0.236 90 V C 2.064 178.080 176.094 -0.131 0.000 1.062 90 V CA 1.216 63.446 62.300 -0.118 0.000 1.081 90 V CB 0.062 31.822 31.823 -0.106 0.000 0.751 90 V HN 0.221 nan 8.190 nan 0.000 0.484 91 Q N -0.693 119.001 119.800 -0.177 0.000 2.173 91 Q HA -0.163 4.176 4.340 -0.002 0.000 0.208 91 Q C 0.937 176.774 176.000 -0.272 0.000 0.989 91 Q CA 2.227 57.901 55.803 -0.215 0.000 0.872 91 Q CB 0.082 28.665 28.738 -0.258 0.000 0.909 91 Q HN 0.629 nan 8.270 nan 0.000 0.420 92 L N -1.326 119.709 121.223 -0.314 0.000 3.524 92 L HA 0.284 4.624 4.340 -0.002 0.000 0.337 92 L C 0.045 176.832 176.870 -0.137 0.000 1.330 92 L CA -0.435 54.241 54.840 -0.273 0.000 0.966 92 L CB 1.125 42.900 42.059 -0.472 0.000 1.395 92 L HN -0.031 nan 8.230 nan 0.000 0.616 93 G N 0.953 109.713 108.800 -0.066 0.000 2.272 93 G HA2 0.285 4.244 3.960 -0.002 0.000 0.247 93 G HA3 0.285 4.244 3.960 -0.002 0.000 0.247 93 G C 0.124 175.062 174.900 0.064 0.000 1.272 93 G CA -0.107 45.016 45.100 0.038 0.000 0.921 93 G HN 0.186 nan 8.290 nan 0.000 0.495 94 I N 4.671 125.305 120.570 0.106 0.000 2.471 94 I HA 0.153 4.322 4.170 -0.002 0.000 0.286 94 I C -1.333 174.929 176.117 0.242 0.000 1.079 94 I CA -1.490 59.895 61.300 0.142 0.000 1.398 94 I CB 1.049 39.117 38.000 0.114 0.000 1.403 94 I HN 0.363 nan 8.210 nan 0.000 0.530 95 P HA 0.092 nan 4.420 nan 0.000 0.278 95 P C -0.891 176.583 177.300 0.289 0.000 1.238 95 P CA -0.163 63.068 63.100 0.217 0.000 0.794 95 P CB 0.719 32.496 31.700 0.127 0.000 0.955 96 H N 3.570 122.683 119.070 0.071 0.000 2.552 96 H HA 0.277 4.833 4.556 -0.000 0.000 0.311 96 H C -2.034 173.179 175.328 -0.191 0.000 1.071 96 H CA -1.795 54.117 56.048 -0.227 0.000 1.307 96 H CB 0.943 30.552 29.762 -0.254 0.000 1.416 96 H HN 0.259 nan 8.280 nan 0.000 0.464 97 P HA 0.163 nan 4.420 nan 0.000 0.287 97 P C 0.285 177.244 177.300 -0.568 0.000 1.281 97 P CA -0.404 62.412 63.100 -0.474 0.000 0.781 97 P CB 1.317 32.839 31.700 -0.297 0.000 0.903 98 A N 3.642 126.311 122.820 -0.252 0.000 2.067 98 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 98 A C 2.154 179.649 177.584 -0.148 0.000 1.158 98 A CA 1.718 53.670 52.037 -0.142 0.000 0.661 98 A CB -1.289 17.689 19.000 -0.036 0.000 0.801 98 A HN 0.615 nan 8.150 nan 0.000 0.452 99 G N 0.046 108.755 108.800 -0.151 0.000 2.418 99 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.217 99 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.217 99 G C 1.421 176.242 174.900 -0.133 0.000 1.158 99 G CA 1.086 46.117 45.100 -0.114 0.000 0.771 99 G HN 0.436 nan 8.290 nan 0.000 0.545 100 L N 1.893 123.006 121.223 -0.183 0.000 2.030 100 L HA -0.250 4.089 4.340 -0.002 0.000 0.222 100 L C 2.988 179.762 176.870 -0.160 0.000 1.082 100 L CA 3.003 57.749 54.840 -0.156 0.000 0.785 100 L CB -0.630 41.308 42.059 -0.203 0.000 0.895 100 L HN 0.535 nan 8.230 nan 0.000 0.439 101 K N -1.040 119.252 120.400 -0.180 0.000 2.281 101 K HA -0.200 4.119 4.320 -0.002 0.000 0.203 101 K C 1.730 178.217 176.600 -0.188 0.000 1.046 101 K CA 1.726 57.898 56.287 -0.192 0.000 0.938 101 K CB -0.379 32.018 32.500 -0.171 0.000 0.737 101 K HN 0.423 nan 8.250 nan 0.000 0.458 102 K N 0.880 121.194 120.400 -0.143 0.000 2.262 102 K HA 0.068 4.387 4.320 -0.002 0.000 0.200 102 K C 0.173 176.702 176.600 -0.119 0.000 1.049 102 K CA 0.137 56.356 56.287 -0.113 0.000 0.979 102 K CB 0.120 32.574 32.500 -0.077 0.000 0.773 102 K HN 0.029 nan 8.250 nan 0.000 0.474 103 K N 2.143 122.471 120.400 -0.120 0.000 2.485 103 K HA -0.048 4.271 4.320 -0.002 0.000 0.277 103 K C 0.902 177.423 176.600 -0.132 0.000 0.990 103 K CA 0.379 56.607 56.287 -0.099 0.000 0.994 103 K CB 0.684 33.146 32.500 -0.063 0.000 0.906 103 K HN 0.026 nan 8.250 nan 0.000 0.488 104 K N 0.923 121.262 120.400 -0.102 0.000 2.009 104 K HA -0.080 4.239 4.320 -0.002 0.000 0.210 104 K C 0.117 176.674 176.600 -0.070 0.000 1.049 104 K CA 1.235 57.460 56.287 -0.104 0.000 0.929 104 K CB 0.203 32.647 32.500 -0.094 0.000 0.714 104 K HN 0.462 nan 8.250 nan 0.000 0.440 105 S N -0.305 115.305 115.700 -0.150 0.000 2.526 105 S HA 0.431 4.900 4.470 -0.002 0.000 0.293 105 S C -1.267 173.150 174.600 -0.306 0.000 1.092 105 S CA -0.903 57.149 58.200 -0.245 0.000 0.980 105 S CB 2.649 65.487 63.200 -0.603 0.000 1.048 105 S HN -0.052 nan 8.310 nan 0.000 0.483 106 V N 2.956 122.755 119.914 -0.192 0.000 2.409 106 V HA 0.414 4.533 4.120 -0.002 0.000 0.290 106 V C -0.179 175.983 176.094 0.113 0.000 1.017 106 V CA -0.577 61.740 62.300 0.027 0.000 0.841 106 V CB 1.631 33.482 31.823 0.046 0.000 1.003 106 V HN 0.929 nan 8.190 nan 0.000 0.426 107 T N 4.448 119.154 114.554 0.253 0.000 2.882 107 T HA 0.580 4.929 4.350 -0.002 0.000 0.287 107 T C -0.114 174.616 174.700 0.050 0.000 0.992 107 T CA -0.348 61.857 62.100 0.175 0.000 1.076 107 T CB 1.691 70.682 68.868 0.205 0.000 0.961 107 T HN 0.365 nan 8.240 nan 0.000 0.490 108 V N 4.336 124.234 119.914 -0.028 0.000 2.459 108 V HA 0.564 4.683 4.120 -0.002 0.000 0.295 108 V C -0.471 175.531 176.094 -0.154 0.000 1.029 108 V CA -0.867 61.317 62.300 -0.192 0.000 0.874 108 V CB 1.026 32.734 31.823 -0.191 0.000 0.985 108 V HN 0.661 nan 8.190 nan 0.000 0.438 109 L N 3.018 124.129 121.223 -0.187 0.000 2.386 109 L HA 0.548 4.887 4.340 -0.002 0.000 0.271 109 L C -0.459 176.327 176.870 -0.141 0.000 0.993 109 L CA -0.493 54.264 54.840 -0.140 0.000 0.819 109 L CB 2.002 43.984 42.059 -0.128 0.000 1.294 109 L HN 0.559 nan 8.230 nan 0.000 0.414 110 D N 1.171 121.500 120.400 -0.119 0.000 2.339 110 D HA 0.291 4.930 4.640 -0.002 0.000 0.256 110 D C 0.484 176.696 176.300 -0.145 0.000 1.214 110 D CA -0.175 53.758 54.000 -0.112 0.000 0.877 110 D CB 1.199 41.940 40.800 -0.097 0.000 1.111 110 D HN 0.370 nan 8.370 nan 0.000 0.478 111 V N 1.940 121.751 119.914 -0.170 0.000 3.085 111 V HA 0.459 4.578 4.120 -0.002 0.000 0.345 111 V C 1.537 177.356 176.094 -0.458 0.000 1.397 111 V CA 0.192 62.319 62.300 -0.288 0.000 1.165 111 V CB 0.482 32.133 31.823 -0.286 0.000 1.153 111 V HN 0.538 nan 8.190 nan 0.000 0.495 112 G N 0.462 109.086 108.800 -0.293 0.000 2.443 112 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.219 112 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.219 112 G C 1.017 175.587 174.900 -0.549 0.000 1.131 112 G CA 0.997 45.937 45.100 -0.266 0.000 0.775 112 G HN 0.520 nan 8.290 nan 0.000 0.547 113 D N 1.065 121.164 120.400 -0.502 0.000 2.263 113 D HA -0.026 4.613 4.640 -0.002 0.000 0.208 113 D C 2.680 178.752 176.300 -0.380 0.000 0.971 113 D CA 0.939 54.664 54.000 -0.458 0.000 0.867 113 D CB -0.123 40.538 40.800 -0.230 0.000 0.929 113 D HN 0.345 nan 8.370 nan 0.000 0.492 114 A N 0.209 122.685 122.820 -0.574 0.000 1.930 114 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 114 A C 1.839 179.085 177.584 -0.565 0.000 1.175 114 A CA 0.852 52.501 52.037 -0.647 0.000 0.627 114 A CB -0.968 17.316 19.000 -1.194 0.000 0.815 114 A HN 0.305 nan 8.150 nan 0.000 0.443 115 Y N -1.908 118.178 120.300 -0.357 0.000 2.421 115 Y HA -0.106 4.443 4.550 -0.002 0.000 0.292 115 Y C 1.613 177.687 175.900 0.289 0.000 1.136 115 Y CA 0.275 58.330 58.100 -0.075 0.000 1.255 115 Y CB -0.227 38.188 38.460 -0.075 0.000 0.991 115 Y HN 0.296 nan 8.280 nan 0.000 0.552 116 F N -0.849 119.183 119.950 0.136 0.000 2.771 116 F HA -0.036 4.490 4.527 -0.001 0.000 0.299 116 F C 1.753 177.639 175.800 0.143 0.000 1.177 116 F CA 0.124 58.220 58.000 0.159 0.000 1.450 116 F CB -0.687 38.393 39.000 0.133 0.000 1.114 116 F HN -0.052 nan 8.300 nan 0.000 0.587 117 S N -1.275 114.613 115.700 0.312 0.000 2.505 117 S HA 0.161 4.630 4.470 -0.002 0.000 0.216 117 S C 0.601 175.357 174.600 0.259 0.000 1.018 117 S CA -0.018 58.333 58.200 0.251 0.000 0.911 117 S CB 0.714 64.052 63.200 0.230 0.000 0.818 117 S HN -0.109 nan 8.310 nan 0.000 0.497 118 V N 5.225 125.323 119.914 0.308 0.000 2.394 118 V HA 0.361 4.480 4.120 -0.002 0.000 0.282 118 V C -2.431 173.820 176.094 0.262 0.000 1.031 118 V CA -2.203 60.276 62.300 0.298 0.000 0.881 118 V CB 1.222 33.277 31.823 0.388 0.000 0.982 118 V HN 0.121 nan 8.190 nan 0.000 0.451 119 P HA 0.227 nan 4.420 nan 0.000 0.275 119 P C -0.737 176.680 177.300 0.196 0.000 1.227 119 P CA -0.422 62.789 63.100 0.185 0.000 0.781 119 P CB 1.323 33.109 31.700 0.143 0.000 0.906 120 L N 2.701 124.042 121.223 0.197 0.000 2.312 120 L HA 0.343 4.682 4.340 -0.002 0.000 0.281 120 L C 0.167 177.137 176.870 0.167 0.000 1.070 120 L CA -0.476 54.486 54.840 0.203 0.000 0.805 120 L CB 0.318 42.511 42.059 0.225 0.000 1.174 120 L HN 0.258 nan 8.230 nan 0.000 0.434 121 D N 2.972 123.466 120.400 0.157 0.000 2.662 121 D HA -0.170 4.469 4.640 -0.002 0.000 0.237 121 D C 1.139 177.524 176.300 0.142 0.000 1.154 121 D CA 0.836 54.919 54.000 0.139 0.000 0.861 121 D CB 0.737 41.611 40.800 0.123 0.000 1.146 121 D HN 0.753 nan 8.370 nan 0.000 0.518 122 E N 2.565 122.826 120.200 0.100 0.000 2.147 122 E HA -0.248 4.101 4.350 -0.002 0.000 0.199 122 E C 0.896 177.525 176.600 0.048 0.000 1.005 122 E CA 1.755 58.195 56.400 0.067 0.000 0.810 122 E CB 0.189 29.921 29.700 0.052 0.000 0.736 122 E HN 0.543 nan 8.360 nan 0.000 0.460 123 D N -1.085 119.359 120.400 0.074 0.000 2.317 123 D HA -0.096 4.543 4.640 -0.002 0.000 0.211 123 D C 1.235 177.583 176.300 0.080 0.000 0.966 123 D CA 0.482 54.519 54.000 0.063 0.000 0.876 123 D CB -0.046 40.806 40.800 0.087 0.000 0.927 123 D HN 0.249 nan 8.370 nan 0.000 0.519 124 F N 1.487 121.424 119.950 -0.022 0.000 2.530 124 F HA 0.124 4.650 4.527 -0.001 0.000 0.292 124 F C 2.081 177.824 175.800 -0.096 0.000 1.109 124 F CA 0.207 58.205 58.000 -0.003 0.000 1.450 124 F CB 0.199 39.170 39.000 -0.048 0.000 1.114 124 F HN -0.282 nan 8.300 nan 0.000 0.560 125 R N 1.217 121.671 120.500 -0.077 0.000 2.153 125 R HA -0.266 4.073 4.340 -0.002 0.000 0.252 125 R C 2.242 178.395 176.300 -0.244 0.000 1.158 125 R CA 2.229 58.265 56.100 -0.107 0.000 0.975 125 R CB -0.735 29.560 30.300 -0.008 0.000 0.871 125 R HN 0.408 nan 8.270 nan 0.000 0.450 126 K N -0.042 120.130 120.400 -0.381 0.000 2.160 126 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 126 K C 1.338 177.709 176.600 -0.383 0.000 1.047 126 K CA 1.825 57.889 56.287 -0.371 0.000 0.930 126 K CB -0.441 31.821 32.500 -0.397 0.000 0.720 126 K HN 0.235 nan 8.250 nan 0.000 0.450 127 Y N 2.438 122.435 120.300 -0.506 0.000 2.509 127 Y HA -0.065 4.484 4.550 -0.002 0.000 0.293 127 Y C 2.370 178.077 175.900 -0.322 0.000 1.133 127 Y CA 1.237 58.949 58.100 -0.646 0.000 1.283 127 Y CB -0.549 37.245 38.460 -1.110 0.000 1.001 127 Y HN 0.351 nan 8.280 nan 0.000 0.555 128 T N -2.173 112.333 114.554 -0.080 0.000 3.188 128 T HA 0.456 4.805 4.350 -0.002 0.000 0.250 128 T C 0.781 175.692 174.700 0.351 0.000 1.077 128 T CA -0.033 62.208 62.100 0.234 0.000 0.967 128 T CB -0.696 68.321 68.868 0.249 0.000 1.006 128 T HN 0.197 nan 8.240 nan 0.000 0.552 129 A N 1.813 124.742 122.820 0.181 0.000 2.520 129 A HA 0.552 4.871 4.320 -0.002 0.000 0.245 129 A C -0.069 177.636 177.584 0.201 0.000 1.072 129 A CA -0.563 51.537 52.037 0.106 0.000 0.761 129 A CB -0.536 18.497 19.000 0.055 0.000 1.004 129 A HN 0.788 nan 8.150 nan 0.000 0.499 130 F N -0.194 119.797 119.950 0.069 0.000 2.629 130 F HA 0.859 5.385 4.527 -0.002 0.000 0.316 130 F C -0.313 175.495 175.800 0.012 0.000 1.081 130 F CA -0.803 57.210 58.000 0.022 0.000 0.954 130 F CB 1.644 40.650 39.000 0.010 0.000 1.337 130 F HN 0.326 nan 8.300 nan 0.000 0.474 131 T N 2.514 117.215 114.554 0.245 0.000 2.881 131 T HA 0.535 4.884 4.350 -0.002 0.000 0.290 131 T C -0.589 174.196 174.700 0.143 0.000 1.000 131 T CA -0.425 61.736 62.100 0.102 0.000 0.978 131 T CB 1.506 70.379 68.868 0.008 0.000 0.997 131 T HN 0.578 nan 8.240 nan 0.000 0.443 132 I N 5.740 126.387 120.570 0.129 0.000 2.301 132 I HA 0.283 4.452 4.170 -0.002 0.000 0.292 132 I C -1.893 174.226 176.117 0.004 0.000 1.046 132 I CA -2.104 59.245 61.300 0.082 0.000 1.282 132 I CB 0.859 38.933 38.000 0.123 0.000 1.409 132 I HN 0.327 nan 8.210 nan 0.000 0.484 133 P HA 0.137 nan 4.420 nan 0.000 0.278 133 P C -0.577 176.693 177.300 -0.050 0.000 1.266 133 P CA -0.531 62.542 63.100 -0.045 0.000 0.807 133 P CB 1.238 32.904 31.700 -0.056 0.000 1.094 134 S N -0.038 115.628 115.700 -0.056 0.000 2.509 134 S HA 0.455 4.924 4.470 -0.002 0.000 0.297 134 S C 0.054 174.619 174.600 -0.059 0.000 1.118 134 S CA -0.834 57.332 58.200 -0.055 0.000 1.074 134 S CB -0.334 62.833 63.200 -0.054 0.000 1.038 134 S HN 0.226 nan 8.310 nan 0.000 0.498 135 I N 4.751 125.288 120.570 -0.056 0.000 2.598 135 I HA 0.125 4.294 4.170 -0.002 0.000 0.284 135 I C 1.194 177.280 176.117 -0.051 0.000 1.140 135 I CA 0.306 61.573 61.300 -0.055 0.000 1.420 135 I CB 0.141 38.111 38.000 -0.050 0.000 1.387 135 I HN 0.931 nan 8.210 nan 0.000 0.553 136 N N 5.189 123.857 118.700 -0.055 0.000 2.778 136 N HA -0.302 4.437 4.740 -0.002 0.000 0.249 136 N C 0.102 175.582 175.510 -0.050 0.000 1.069 136 N CA 1.326 54.346 53.050 -0.050 0.000 0.831 136 N CB -0.934 37.528 38.487 -0.041 0.000 1.142 136 N HN 0.851 nan 8.380 nan 0.000 0.573 137 N N -1.400 117.267 118.700 -0.054 0.000 2.741 137 N HA -0.227 4.512 4.740 -0.002 0.000 0.250 137 N C 0.112 175.594 175.510 -0.047 0.000 1.115 137 N CA 1.302 54.320 53.050 -0.053 0.000 0.724 137 N CB -1.159 37.295 38.487 -0.055 0.000 1.090 137 N HN 0.706 nan 8.380 nan 0.000 0.558 138 E N -0.122 120.051 120.200 -0.044 0.000 2.158 138 E HA -0.049 4.300 4.350 -0.002 0.000 0.191 138 E C 1.060 177.634 176.600 -0.042 0.000 0.982 138 E CA 1.262 57.638 56.400 -0.040 0.000 0.823 138 E CB 0.169 29.848 29.700 -0.036 0.000 0.766 138 E HN 0.582 nan 8.360 nan 0.000 0.468 139 T N -1.823 112.703 114.554 -0.046 0.000 2.918 139 T HA 0.285 4.634 4.350 -0.002 0.000 0.286 139 T C -2.234 172.432 174.700 -0.057 0.000 1.026 139 T CA -2.035 60.035 62.100 -0.050 0.000 1.031 139 T CB 1.627 70.466 68.868 -0.048 0.000 1.046 139 T HN -0.279 nan 8.240 nan 0.000 0.479 140 P HA 0.195 nan 4.420 nan 0.000 0.226 140 P C 0.661 177.915 177.300 -0.077 0.000 1.153 140 P CA 0.918 63.976 63.100 -0.070 0.000 0.777 140 P CB -0.379 31.276 31.700 -0.075 0.000 0.794 141 G N 0.556 109.309 108.800 -0.079 0.000 3.439 141 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.684 141 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.684 141 G C -0.441 174.393 174.900 -0.111 0.000 1.005 141 G CA -0.876 44.176 45.100 -0.079 0.000 0.837 141 G HN 0.170 nan 8.290 nan 0.000 0.470 142 I N 3.376 123.875 120.570 -0.119 0.000 2.581 142 I HA 0.206 4.375 4.170 -0.002 0.000 0.285 142 I C 1.182 177.130 176.117 -0.282 0.000 1.129 142 I CA -0.050 61.119 61.300 -0.218 0.000 1.397 142 I CB 0.229 38.129 38.000 -0.166 0.000 1.399 142 I HN 0.278 nan 8.210 nan 0.000 0.537 143 R N 5.966 126.220 120.500 -0.410 0.000 2.428 143 R HA 0.626 4.965 4.340 -0.002 0.000 0.294 143 R C -1.196 174.704 176.300 -0.667 0.000 1.000 143 R CA -0.847 55.005 56.100 -0.413 0.000 0.960 143 R CB 1.603 31.731 30.300 -0.287 0.000 1.076 143 R HN 0.453 nan 8.270 nan 0.000 0.475 144 Y N -0.226 119.691 120.300 -0.638 0.000 2.625 144 Y HA 0.240 4.789 4.550 -0.001 0.000 0.338 144 Y C -0.093 175.373 175.900 -0.724 0.000 1.123 144 Y CA -0.857 56.799 58.100 -0.739 0.000 1.046 144 Y CB 2.217 40.037 38.460 -1.066 0.000 1.299 144 Y HN 0.510 nan 8.280 nan 0.000 0.464 145 Q N 0.374 120.030 119.800 -0.240 0.000 2.456 145 Q HA 0.527 4.866 4.340 -0.002 0.000 0.284 145 Q C -2.097 173.869 176.000 -0.057 0.000 1.061 145 Q CA -0.969 54.778 55.803 -0.093 0.000 0.799 145 Q CB 2.184 30.889 28.738 -0.055 0.000 1.445 145 Q HN 0.661 nan 8.270 nan 0.000 0.411 146 Y N 1.438 121.794 120.300 0.093 0.000 2.304 146 Y HA 0.228 4.777 4.550 -0.001 0.000 0.327 146 Y C 0.920 176.849 175.900 0.049 0.000 1.209 146 Y CA 0.312 58.467 58.100 0.092 0.000 1.299 146 Y CB 1.034 39.579 38.460 0.143 0.000 1.249 146 Y HN 0.725 nan 8.280 nan 0.000 0.519 147 N N 0.246 119.054 118.700 0.180 0.000 2.460 147 N HA 0.044 4.783 4.740 -0.002 0.000 0.193 147 N C -0.030 175.591 175.510 0.184 0.000 1.080 147 N CA 0.511 53.640 53.050 0.132 0.000 0.869 147 N CB 0.339 38.864 38.487 0.063 0.000 1.201 147 N HN 0.390 nan 8.380 nan 0.000 0.457 148 V N -0.595 119.461 119.914 0.238 0.000 3.336 148 V HA 0.459 4.578 4.120 -0.002 0.000 0.314 148 V C 0.604 176.894 176.094 0.327 0.000 1.088 148 V CA -1.009 61.455 62.300 0.273 0.000 1.033 148 V CB 0.652 32.628 31.823 0.256 0.000 1.181 148 V HN -0.084 nan 8.190 nan 0.000 0.449 149 L N 3.183 124.617 121.223 0.352 0.000 2.418 149 L HA 0.341 4.680 4.340 -0.002 0.000 0.274 149 L C -2.050 174.978 176.870 0.263 0.000 1.135 149 L CA -1.270 53.764 54.840 0.323 0.000 0.870 149 L CB 0.822 43.088 42.059 0.344 0.000 1.154 149 L HN 0.586 nan 8.230 nan 0.000 0.462 150 P HA 0.140 nan 4.420 nan 0.000 0.281 150 P C -1.214 176.080 177.300 -0.009 0.000 1.249 150 P CA -0.663 62.254 63.100 -0.306 0.000 0.810 150 P CB 0.868 32.057 31.700 -0.851 0.000 1.008 151 Q N 0.261 120.177 119.800 0.193 0.000 2.314 151 Q HA 0.430 4.769 4.340 -0.002 0.000 0.258 151 Q C 1.119 177.267 176.000 0.245 0.000 0.954 151 Q CA 0.618 56.513 55.803 0.153 0.000 0.890 151 Q CB 0.463 29.306 28.738 0.174 0.000 1.210 151 Q HN 0.872 nan 8.270 nan 0.000 0.410 152 G N 2.011 110.913 108.800 0.170 0.000 2.279 152 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.223 152 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.223 152 G C -0.662 174.399 174.900 0.268 0.000 1.015 152 G CA -0.209 45.081 45.100 0.317 0.000 0.621 152 G HN 0.668 nan 8.290 nan 0.000 0.506 153 W N 3.691 124.841 121.300 -0.249 0.000 2.345 153 W HA 0.698 5.358 4.660 -0.001 0.000 0.308 153 W C 1.157 177.420 176.519 -0.428 0.000 1.273 153 W CA -0.464 56.571 57.345 -0.517 0.000 1.243 153 W CB 0.634 29.484 29.460 -1.016 0.000 1.260 153 W HN 0.096 nan 8.180 nan 0.000 0.509 154 K N 3.419 123.346 120.400 -0.788 0.000 2.362 154 K HA -0.142 4.177 4.320 -0.002 0.000 0.202 154 K C 1.993 177.893 176.600 -1.166 0.000 1.045 154 K CA 1.333 56.957 56.287 -1.105 0.000 0.936 154 K CB -0.141 31.324 32.500 -1.725 0.000 0.747 154 K HN 0.797 nan 8.250 nan 0.000 0.467 155 G N 0.474 108.055 108.800 -2.032 0.000 2.421 155 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 155 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 155 G C 1.450 175.624 174.900 -1.210 0.000 1.143 155 G CA 0.424 44.393 45.100 -1.885 0.000 0.784 155 G HN 0.170 nan 8.290 nan 0.000 0.541 156 S N 1.873 116.895 115.700 -1.130 0.000 2.359 156 S HA -0.106 4.363 4.470 -0.002 0.000 0.222 156 S C 0.241 174.555 174.600 -0.477 0.000 1.038 156 S CA 1.682 59.513 58.200 -0.614 0.000 1.051 156 S CB -1.032 61.658 63.200 -0.851 0.000 0.944 156 S HN 0.404 nan 8.310 nan 0.000 0.433 157 P HA 0.004 nan 4.420 nan 0.000 0.218 157 P C 1.296 178.584 177.300 -0.020 0.000 1.149 157 P CA 1.430 64.469 63.100 -0.101 0.000 0.817 157 P CB -0.127 31.458 31.700 -0.192 0.000 0.785 158 A N 0.351 123.089 122.820 -0.137 0.000 1.858 158 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 158 A C 2.368 179.927 177.584 -0.042 0.000 1.190 158 A CA 1.553 53.529 52.037 -0.101 0.000 0.617 158 A CB -1.590 17.319 19.000 -0.152 0.000 0.827 158 A HN 0.112 nan 8.150 nan 0.000 0.443 159 I N -2.249 118.344 120.570 0.038 0.000 2.179 159 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 159 I C 2.320 178.522 176.117 0.142 0.000 1.088 159 I CA 1.504 62.877 61.300 0.122 0.000 1.357 159 I CB -0.288 37.841 38.000 0.216 0.000 1.051 159 I HN 0.391 nan 8.210 nan 0.000 0.409 160 F N 1.830 121.827 119.950 0.079 0.000 2.293 160 F HA -0.249 4.277 4.527 -0.001 0.000 0.300 160 F C 2.700 178.509 175.800 0.014 0.000 1.086 160 F CA 1.583 59.639 58.000 0.094 0.000 1.375 160 F CB -0.355 38.790 39.000 0.242 0.000 1.045 160 F HN 0.183 nan 8.300 nan 0.000 0.516 161 Q N 0.329 120.181 119.800 0.086 0.000 2.156 161 Q HA -0.324 4.015 4.340 -0.002 0.000 0.211 161 Q C 2.090 178.018 176.000 -0.120 0.000 0.995 161 Q CA 2.709 58.511 55.803 -0.002 0.000 0.877 161 Q CB -1.158 27.584 28.738 0.007 0.000 0.920 161 Q HN 0.482 nan 8.270 nan 0.000 0.416 162 S N 0.869 116.478 115.700 -0.152 0.000 2.353 162 S HA -0.189 4.280 4.470 -0.002 0.000 0.222 162 S C 2.141 176.565 174.600 -0.293 0.000 1.035 162 S CA 1.492 59.588 58.200 -0.173 0.000 1.025 162 S CB -0.756 62.367 63.200 -0.129 0.000 0.902 162 S HN 0.511 nan 8.310 nan 0.000 0.440 163 S N 1.647 117.033 115.700 -0.524 0.000 2.402 163 S HA 0.044 4.513 4.470 -0.002 0.000 0.229 163 S C 1.812 175.946 174.600 -0.776 0.000 1.021 163 S CA 1.336 59.081 58.200 -0.758 0.000 0.974 163 S CB -0.483 62.018 63.200 -1.165 0.000 0.800 163 S HN 0.454 nan 8.310 nan 0.000 0.484 164 M N 2.252 121.480 119.600 -0.619 0.000 2.099 164 M HA -0.045 4.434 4.480 -0.002 0.000 0.262 164 M C 2.006 178.186 176.300 -0.200 0.000 1.067 164 M CA 1.637 56.800 55.300 -0.229 0.000 1.124 164 M CB -1.419 31.217 32.600 0.059 0.000 1.353 164 M HN 0.149 nan 8.290 nan 0.000 0.410 165 T N 0.956 115.410 114.554 -0.165 0.000 2.759 165 T HA -0.146 4.203 4.350 -0.002 0.000 0.269 165 T C 1.837 176.467 174.700 -0.116 0.000 1.042 165 T CA 1.378 63.418 62.100 -0.099 0.000 1.140 165 T CB -0.154 68.674 68.868 -0.066 0.000 0.864 165 T HN 0.385 nan 8.240 nan 0.000 0.455 166 K N 0.732 121.009 120.400 -0.205 0.000 1.978 166 K HA -0.046 4.273 4.320 -0.002 0.000 0.214 166 K C 2.259 178.739 176.600 -0.200 0.000 1.049 166 K CA 1.352 57.527 56.287 -0.188 0.000 0.939 166 K CB -0.649 31.680 32.500 -0.284 0.000 0.721 166 K HN 0.339 nan 8.250 nan 0.000 0.441 167 I N 1.570 121.819 120.570 -0.535 0.000 2.113 167 I HA -0.347 3.822 4.170 -0.002 0.000 0.242 167 I C 2.385 178.484 176.117 -0.030 0.000 1.064 167 I CA 1.576 62.589 61.300 -0.479 0.000 1.320 167 I CB -0.467 37.107 38.000 -0.709 0.000 1.028 167 I HN 0.126 nan 8.210 nan 0.000 0.406 168 L N -0.094 121.101 121.223 -0.048 0.000 2.217 168 L HA -0.146 4.193 4.340 -0.002 0.000 0.211 168 L C 2.474 179.419 176.870 0.125 0.000 1.107 168 L CA 0.803 55.673 54.840 0.051 0.000 0.783 168 L CB -0.638 41.432 42.059 0.019 0.000 0.919 168 L HN 0.294 nan 8.230 nan 0.000 0.442 169 E N 0.575 120.828 120.200 0.088 0.000 2.113 169 E HA -0.270 4.079 4.350 -0.002 0.000 0.210 169 E C -0.507 176.173 176.600 0.134 0.000 1.040 169 E CA 2.280 58.736 56.400 0.093 0.000 0.847 169 E CB -0.630 29.114 29.700 0.074 0.000 0.755 169 E HN 0.353 nan 8.360 nan 0.000 0.459 170 P HA -0.151 nan 4.420 nan 0.000 0.212 170 P C 1.163 178.591 177.300 0.213 0.000 1.180 170 P CA 1.071 64.305 63.100 0.223 0.000 0.906 170 P CB -0.270 31.618 31.700 0.313 0.000 0.782 171 F N 0.737 120.752 119.950 0.108 0.000 2.085 171 F HA -0.295 4.233 4.527 0.002 0.000 0.299 171 F C 2.347 178.124 175.800 -0.039 0.000 1.096 171 F CA 1.815 59.763 58.000 -0.087 0.000 1.227 171 F CB -0.467 38.312 39.000 -0.369 0.000 0.983 171 F HN -0.259 nan 8.300 nan 0.000 0.482 172 R N -0.035 120.528 120.500 0.105 0.000 2.081 172 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 172 R C 2.408 178.688 176.300 -0.033 0.000 1.131 172 R CA 1.768 57.891 56.100 0.037 0.000 0.960 172 R CB -0.410 29.939 30.300 0.081 0.000 0.856 172 R HN 0.281 nan 8.270 nan 0.000 0.436 173 K N 0.816 121.211 120.400 -0.008 0.000 2.025 173 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 173 K C 2.010 178.574 176.600 -0.059 0.000 1.049 173 K CA 1.590 57.867 56.287 -0.016 0.000 0.933 173 K CB 0.091 32.600 32.500 0.016 0.000 0.714 173 K HN 0.148 nan 8.250 nan 0.000 0.438 174 Q N 0.077 119.821 119.800 -0.094 0.000 2.226 174 Q HA -0.041 4.298 4.340 -0.002 0.000 0.204 174 Q C -0.205 175.662 176.000 -0.222 0.000 0.975 174 Q CA 0.930 56.648 55.803 -0.140 0.000 0.866 174 Q CB 0.233 28.890 28.738 -0.136 0.000 0.915 174 Q HN 0.253 nan 8.270 nan 0.000 0.440 175 N N 0.145 118.657 118.700 -0.313 0.000 2.762 175 N HA 0.137 4.876 4.740 -0.002 0.000 0.252 175 N C -2.405 173.002 175.510 -0.172 0.000 1.269 175 N CA -0.917 51.950 53.050 -0.304 0.000 0.799 175 N CB 1.463 39.616 38.487 -0.557 0.000 1.173 175 N HN 0.056 nan 8.380 nan 0.000 0.516 176 P HA 0.049 nan 4.420 nan 0.000 0.236 176 P C 0.102 177.381 177.300 -0.035 0.000 1.177 176 P CA 0.851 63.920 63.100 -0.053 0.000 0.773 176 P CB 0.564 32.239 31.700 -0.040 0.000 0.878 177 D N -0.535 119.840 120.400 -0.042 0.000 2.342 177 D HA 0.212 4.851 4.640 -0.002 0.000 0.221 177 D C 0.461 176.761 176.300 -0.001 0.000 1.101 177 D CA 0.058 54.045 54.000 -0.021 0.000 0.837 177 D CB 0.034 40.821 40.800 -0.023 0.000 0.938 177 D HN 0.240 nan 8.370 nan 0.000 0.508 178 I N 0.611 121.183 120.570 0.003 0.000 2.377 178 I HA 0.210 4.379 4.170 -0.002 0.000 0.293 178 I C -0.446 175.718 176.117 0.077 0.000 0.987 178 I CA -0.870 60.467 61.300 0.061 0.000 1.185 178 I CB 2.478 40.534 38.000 0.095 0.000 1.341 178 I HN -0.323 nan 8.210 nan 0.000 0.455 179 V N 8.306 128.274 119.914 0.090 0.000 2.459 179 V HA 0.528 4.647 4.120 -0.002 0.000 0.295 179 V C -0.473 175.698 176.094 0.128 0.000 1.029 179 V CA -0.388 61.960 62.300 0.081 0.000 0.874 179 V CB 1.679 33.519 31.823 0.028 0.000 0.985 179 V HN 0.479 nan 8.190 nan 0.000 0.438 180 I N 7.783 128.438 120.570 0.140 0.000 2.410 180 I HA 0.400 4.569 4.170 -0.002 0.000 0.286 180 I C -1.146 175.116 176.117 0.242 0.000 1.009 180 I CA -0.509 60.892 61.300 0.169 0.000 1.111 180 I CB 1.534 39.607 38.000 0.121 0.000 1.262 180 I HN 0.622 nan 8.210 nan 0.000 0.443 181 Y N 5.652 126.048 120.300 0.159 0.000 2.446 181 Y HA 0.475 5.023 4.550 -0.002 0.000 0.338 181 Y C -0.497 175.575 175.900 0.287 0.000 1.055 181 Y CA -0.864 57.353 58.100 0.195 0.000 1.101 181 Y CB 1.580 40.143 38.460 0.172 0.000 1.221 181 Y HN 0.498 nan 8.280 nan 0.000 0.460 182 Q N 5.408 124.991 119.800 -0.362 0.000 2.381 182 Q HA 0.236 4.575 4.340 -0.002 0.000 0.263 182 Q C -2.196 173.517 176.000 -0.478 0.000 1.030 182 Q CA -0.717 54.933 55.803 -0.254 0.000 0.772 182 Q CB 0.911 29.595 28.738 -0.090 0.000 1.232 182 Q HN 0.779 nan 8.270 nan 0.000 0.476 183 Y N 5.900 126.058 120.300 -0.237 0.000 2.338 183 Y HA 0.248 4.797 4.550 -0.002 0.000 0.328 183 Y C 0.527 176.473 175.900 0.077 0.000 0.965 183 Y CA -0.185 57.848 58.100 -0.113 0.000 1.208 183 Y CB 0.582 39.081 38.460 0.066 0.000 1.132 183 Y HN 0.879 nan 8.280 nan 0.000 0.469 184 M N 1.295 120.628 119.600 -0.446 0.000 7.319 184 M HA -0.431 4.048 4.480 -0.002 0.000 0.304 184 M C 0.225 176.508 176.300 -0.028 0.000 0.480 184 M CA 2.289 57.418 55.300 -0.284 0.000 1.311 184 M CB -0.982 31.512 32.600 -0.176 0.000 0.421 184 M HN 0.583 nan 8.290 nan 0.000 0.665 185 D N 1.205 121.668 120.400 0.104 0.000 2.340 185 D HA 0.152 4.791 4.640 -0.002 0.000 0.220 185 D C -0.150 176.205 176.300 0.092 0.000 1.039 185 D CA 0.620 54.730 54.000 0.183 0.000 0.866 185 D CB -0.064 40.809 40.800 0.122 0.000 0.913 185 D HN 0.411 nan 8.370 nan 0.000 0.523 186 D N 0.344 120.810 120.400 0.110 0.000 2.299 186 D HA 0.351 4.990 4.640 -0.002 0.000 0.243 186 D C 0.057 176.334 176.300 -0.038 0.000 0.982 186 D CA -0.558 53.443 54.000 0.001 0.000 0.924 186 D CB 2.291 43.070 40.800 -0.035 0.000 1.238 186 D HN -0.095 nan 8.370 nan 0.000 0.484 187 L N 1.146 122.271 121.223 -0.164 0.000 2.341 187 L HA 0.321 4.660 4.340 -0.002 0.000 0.278 187 L C -1.205 175.536 176.870 -0.215 0.000 1.005 187 L CA -0.856 53.923 54.840 -0.102 0.000 0.818 187 L CB 1.120 43.123 42.059 -0.092 0.000 1.259 187 L HN 0.285 nan 8.230 nan 0.000 0.418 188 Y N 2.979 123.356 120.300 0.130 0.000 2.342 188 Y HA 0.391 4.940 4.550 -0.002 0.000 0.338 188 Y C -0.065 175.916 175.900 0.135 0.000 0.965 188 Y CA -0.685 57.517 58.100 0.169 0.000 1.159 188 Y CB 1.668 40.289 38.460 0.268 0.000 1.157 188 Y HN 0.129 nan 8.280 nan 0.000 0.486 189 V N 3.541 123.566 119.914 0.185 0.000 2.350 189 V HA 0.680 4.799 4.120 -0.002 0.000 0.285 189 V C 0.291 176.526 176.094 0.235 0.000 1.014 189 V CA -0.770 61.624 62.300 0.157 0.000 0.831 189 V CB 1.205 33.053 31.823 0.042 0.000 1.000 189 V HN 0.905 nan 8.190 nan 0.000 0.433 190 G N 2.936 111.860 108.800 0.207 0.000 2.415 190 G HA2 0.736 4.695 3.960 -0.002 0.000 0.327 190 G HA3 0.736 4.695 3.960 -0.002 0.000 0.327 190 G C -0.478 174.531 174.900 0.182 0.000 1.182 190 G CA -0.283 44.928 45.100 0.185 0.000 0.924 190 G HN 0.927 nan 8.290 nan 0.000 0.470 191 S N 0.136 115.951 115.700 0.192 0.000 2.579 191 S HA 0.428 4.897 4.470 -0.002 0.000 0.272 191 S C -0.549 174.087 174.600 0.061 0.000 1.141 191 S CA -0.788 57.510 58.200 0.163 0.000 0.843 191 S CB 2.331 65.711 63.200 0.301 0.000 1.122 191 S HN 0.354 nan 8.310 nan 0.000 0.468 192 D N 0.702 121.121 120.400 0.033 0.000 2.339 192 D HA 0.175 4.814 4.640 -0.002 0.000 0.217 192 D C 0.331 176.632 176.300 0.002 0.000 1.050 192 D CA 0.125 54.121 54.000 -0.006 0.000 0.856 192 D CB -0.062 40.729 40.800 -0.016 0.000 0.922 192 D HN 0.277 nan 8.370 nan 0.000 0.518 193 L N 1.537 122.787 121.223 0.044 0.000 2.492 193 L HA -0.022 4.317 4.340 -0.002 0.000 0.280 193 L C 1.001 177.889 176.870 0.030 0.000 1.240 193 L CA 0.313 55.183 54.840 0.051 0.000 0.831 193 L CB -0.018 42.106 42.059 0.107 0.000 1.100 193 L HN -0.130 nan 8.230 nan 0.000 0.505 194 E N 0.482 120.693 120.200 0.017 0.000 2.404 194 E HA -0.031 4.318 4.350 -0.002 0.000 0.261 194 E C 1.143 177.756 176.600 0.023 0.000 1.074 194 E CA -0.159 56.240 56.400 -0.002 0.000 0.917 194 E CB 0.622 30.317 29.700 -0.009 0.000 0.965 194 E HN 0.435 nan 8.360 nan 0.000 0.433 195 I N 2.956 123.523 120.570 -0.006 0.000 2.091 195 I HA -0.271 3.898 4.170 -0.002 0.000 0.240 195 I C 1.911 178.045 176.117 0.028 0.000 1.046 195 I CA 2.445 63.748 61.300 0.006 0.000 1.306 195 I CB -0.764 37.211 38.000 -0.043 0.000 1.018 195 I HN 0.731 nan 8.210 nan 0.000 0.404 196 G N -0.906 107.893 108.800 -0.002 0.000 2.469 196 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.219 196 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.219 196 G C 1.484 176.392 174.900 0.015 0.000 1.150 196 G CA 0.993 46.089 45.100 -0.007 0.000 0.763 196 G HN 0.604 nan 8.290 nan 0.000 0.561 197 Q N -0.749 119.070 119.800 0.031 0.000 2.079 197 Q HA -0.100 4.239 4.340 -0.002 0.000 0.200 197 Q C 2.264 178.299 176.000 0.058 0.000 0.974 197 Q CA 1.363 57.188 55.803 0.037 0.000 0.840 197 Q CB -0.284 28.474 28.738 0.033 0.000 0.898 197 Q HN 0.740 nan 8.270 nan 0.000 0.430 198 H N 1.184 120.256 119.070 0.003 0.000 2.321 198 H HA -0.028 4.527 4.556 -0.002 0.000 0.300 198 H C 2.054 177.395 175.328 0.022 0.000 1.087 198 H CA 1.712 57.773 56.048 0.020 0.000 1.319 198 H CB 0.203 29.974 29.762 0.016 0.000 1.379 198 H HN 0.021 nan 8.280 nan 0.000 0.501 199 R N -0.739 119.780 120.500 0.031 0.000 2.091 199 R HA -0.109 4.230 4.340 -0.002 0.000 0.238 199 R C 2.276 178.552 176.300 -0.040 0.000 1.136 199 R CA 1.951 58.035 56.100 -0.026 0.000 0.959 199 R CB -0.311 29.965 30.300 -0.040 0.000 0.856 199 R HN 0.386 nan 8.270 nan 0.000 0.437 200 T N 0.940 115.485 114.554 -0.015 0.000 2.821 200 T HA -0.059 4.290 4.350 -0.002 0.000 0.267 200 T C 1.640 176.353 174.700 0.021 0.000 1.046 200 T CA 0.855 62.958 62.100 0.006 0.000 1.139 200 T CB 0.034 68.911 68.868 0.015 0.000 0.871 200 T HN 0.091 nan 8.240 nan 0.000 0.454 201 K N 0.882 121.287 120.400 0.008 0.000 2.097 201 K HA 0.078 4.397 4.320 -0.002 0.000 0.205 201 K C 2.208 178.847 176.600 0.066 0.000 1.050 201 K CA 0.622 56.971 56.287 0.102 0.000 0.938 201 K CB -0.381 32.179 32.500 0.100 0.000 0.718 201 K HN 0.307 nan 8.250 nan 0.000 0.442 202 I N 1.286 121.788 120.570 -0.113 0.000 2.179 202 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 202 I C 2.357 178.401 176.117 -0.123 0.000 1.088 202 I CA 1.307 62.502 61.300 -0.174 0.000 1.357 202 I CB -0.981 36.919 38.000 -0.167 0.000 1.051 202 I HN 0.165 nan 8.210 nan 0.000 0.409 203 E N 1.507 121.679 120.200 -0.048 0.000 2.058 203 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 203 E C 2.065 178.670 176.600 0.009 0.000 0.997 203 E CA 1.596 57.989 56.400 -0.012 0.000 0.801 203 E CB -0.154 29.554 29.700 0.013 0.000 0.746 203 E HN 0.458 nan 8.360 nan 0.000 0.450 204 E N -0.322 119.912 120.200 0.056 0.000 2.070 204 E HA -0.218 4.131 4.350 -0.002 0.000 0.197 204 E C 2.120 178.758 176.600 0.063 0.000 1.004 204 E CA 1.243 57.735 56.400 0.152 0.000 0.805 204 E CB -0.293 29.582 29.700 0.292 0.000 0.744 204 E HN 0.209 nan 8.360 nan 0.000 0.451 205 L N 1.471 122.511 121.223 -0.305 0.000 2.046 205 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 205 L C 2.185 178.891 176.870 -0.274 0.000 1.077 205 L CA 1.696 56.101 54.840 -0.726 0.000 0.747 205 L CB -0.234 41.163 42.059 -1.103 0.000 0.896 205 L HN -0.048 nan 8.230 nan 0.000 0.432 206 R N -0.901 119.511 120.500 -0.147 0.000 2.103 206 R HA -0.204 4.135 4.340 -0.002 0.000 0.242 206 R C 2.205 178.518 176.300 0.022 0.000 1.142 206 R CA 1.718 57.781 56.100 -0.061 0.000 0.960 206 R CB -0.470 29.806 30.300 -0.040 0.000 0.858 206 R HN 0.527 nan 8.270 nan 0.000 0.439 207 Q N -0.252 119.596 119.800 0.080 0.000 2.084 207 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 207 Q C 1.991 178.095 176.000 0.174 0.000 0.978 207 Q CA 1.622 57.497 55.803 0.119 0.000 0.844 207 Q CB -0.467 28.346 28.738 0.126 0.000 0.898 207 Q HN 0.542 nan 8.270 nan 0.000 0.426 208 H N 0.605 119.711 119.070 0.060 0.000 2.352 208 H HA -0.064 4.491 4.556 -0.003 0.000 0.299 208 H C 2.152 177.614 175.328 0.223 0.000 1.097 208 H CA 1.290 57.424 56.048 0.144 0.000 1.311 208 H CB -0.308 29.516 29.762 0.103 0.000 1.377 208 H HN 0.101 nan 8.280 nan 0.000 0.504 209 L N -0.779 120.583 121.223 0.231 0.000 2.109 209 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 209 L C 2.238 179.214 176.870 0.177 0.000 1.086 209 L CA 0.382 55.316 54.840 0.155 0.000 0.760 209 L CB -0.345 41.722 42.059 0.014 0.000 0.910 209 L HN 0.196 nan 8.230 nan 0.000 0.437 210 L N -0.021 121.278 121.223 0.126 0.000 2.042 210 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 210 L C 1.307 178.235 176.870 0.098 0.000 1.076 210 L CA 1.441 56.333 54.840 0.086 0.000 0.749 210 L CB -0.322 41.769 42.059 0.053 0.000 0.893 210 L HN 0.083 nan 8.230 nan 0.000 0.432 211 R N -1.917 118.649 120.500 0.109 0.000 2.539 211 R HA 0.207 4.546 4.340 -0.002 0.000 0.275 211 R C -0.225 176.173 176.300 0.164 0.000 1.077 211 R CA 0.852 56.958 56.100 0.011 0.000 1.097 211 R CB -0.111 30.131 30.300 -0.097 0.000 1.018 211 R HN 0.386 nan 8.270 nan 0.000 0.483 212 W N 0.091 121.406 121.300 0.025 0.000 0.422 212 W HA -0.236 4.422 4.660 -0.003 0.000 0.215 212 W C 0.636 177.183 176.519 0.046 0.000 0.915 212 W CA 1.098 58.470 57.345 0.045 0.000 0.329 212 W CB -1.582 27.917 29.460 0.065 0.000 1.909 212 W HN 0.980 nan 8.180 nan 0.000 1.198 213 G N 0.250 109.208 108.800 0.264 0.000 2.459 213 G HA2 0.266 4.225 3.960 -0.002 0.000 0.273 213 G HA3 0.266 4.225 3.960 -0.002 0.000 0.273 213 G C -1.193 173.756 174.900 0.082 0.000 1.070 213 G CA -0.545 44.639 45.100 0.141 0.000 1.287 213 G HN 0.562 nan 8.290 nan 0.000 0.642 214 L N 2.305 123.559 121.223 0.052 0.000 2.549 214 L HA 0.272 4.611 4.340 -0.002 0.000 0.260 214 L C 1.773 178.631 176.870 -0.021 0.000 1.109 214 L CA -0.185 54.644 54.840 -0.020 0.000 0.900 214 L CB 1.263 43.291 42.059 -0.053 0.000 1.119 214 L HN 0.648 nan 8.230 nan 0.000 0.471 215 T N -2.144 112.395 114.554 -0.026 0.000 2.684 215 T HA -0.132 4.218 4.350 -0.002 0.000 0.267 215 T C 1.076 175.753 174.700 -0.038 0.000 1.036 215 T CA 1.386 63.472 62.100 -0.022 0.000 1.148 215 T CB -0.115 68.744 68.868 -0.016 0.000 0.863 215 T HN 0.620 nan 8.240 nan 0.000 0.436 230 M N 1.405 120.789 119.600 -0.360 0.000 2.575 230 M HA 0.846 5.325 4.480 -0.002 0.000 0.284 230 M C 0.215 176.365 176.300 -0.250 0.000 1.253 230 M CA 0.081 55.214 55.300 -0.278 0.000 0.861 230 M CB 2.190 34.514 32.600 -0.461 0.000 1.733 230 M HN -0.077 nan 8.290 nan 0.000 0.462 231 G N 0.484 109.230 108.800 -0.091 0.000 2.873 231 G HA2 0.197 4.156 3.960 -0.002 0.000 0.170 231 G HA3 0.197 4.156 3.960 -0.002 0.000 0.170 231 G C -0.035 174.833 174.900 -0.053 0.000 1.608 231 G CA -0.049 45.032 45.100 -0.032 0.000 1.084 231 G HN 0.869 nan 8.290 nan 0.000 0.563 232 Y N 0.315 120.572 120.300 -0.070 0.000 2.153 232 Y HA 0.173 4.722 4.550 -0.001 0.000 0.289 232 Y C 1.282 177.135 175.900 -0.078 0.000 1.119 232 Y CA 1.418 59.480 58.100 -0.063 0.000 1.116 232 Y CB 0.285 38.740 38.460 -0.009 0.000 1.004 232 Y HN 0.406 nan 8.280 nan 0.000 0.501 233 E N -0.706 119.569 120.200 0.124 0.000 2.355 233 E HA 0.452 4.801 4.350 -0.002 0.000 0.261 233 E C -1.510 174.941 176.600 -0.249 0.000 0.943 233 E CA -0.670 55.709 56.400 -0.035 0.000 0.806 233 E CB 1.664 31.333 29.700 -0.050 0.000 1.286 233 E HN 0.031 nan 8.360 nan 0.000 0.424 234 L N 1.074 122.143 121.223 -0.256 0.000 2.344 234 L HA 0.482 4.821 4.340 -0.002 0.000 0.272 234 L C -0.297 176.195 176.870 -0.629 0.000 1.035 234 L CA -0.864 53.843 54.840 -0.221 0.000 0.807 234 L CB 0.859 43.004 42.059 0.143 0.000 1.237 234 L HN 0.412 nan 8.230 nan 0.000 0.442 235 H N 2.089 121.047 119.070 -0.186 0.000 2.418 235 H HA 0.192 4.747 4.556 -0.002 0.000 0.238 235 H C -1.957 172.838 175.328 -0.889 0.000 1.403 235 H CA -1.899 53.923 56.048 -0.377 0.000 1.419 235 H CB 0.800 30.462 29.762 -0.167 0.000 1.463 235 H HN 0.406 nan 8.280 nan 0.000 0.515 236 P HA -0.138 nan 4.420 nan 0.000 0.222 236 P C 1.127 178.040 177.300 -0.645 0.000 1.147 236 P CA 0.968 63.129 63.100 -1.566 0.000 0.790 236 P CB 0.486 31.453 31.700 -1.221 0.000 0.780 237 D N 0.340 120.523 120.400 -0.361 0.000 2.224 237 D HA -0.148 4.491 4.640 -0.002 0.000 0.205 237 D C 1.482 177.737 176.300 -0.075 0.000 0.965 237 D CA 1.001 54.904 54.000 -0.162 0.000 0.852 237 D CB -0.604 40.124 40.800 -0.120 0.000 0.947 237 D HN 0.099 nan 8.370 nan 0.000 0.494 238 K N -0.371 119.982 120.400 -0.078 0.000 2.432 238 K HA -0.012 4.307 4.320 -0.002 0.000 0.196 238 K C 0.094 176.827 176.600 0.223 0.000 1.038 238 K CA -0.117 56.203 56.287 0.056 0.000 0.986 238 K CB 0.009 32.556 32.500 0.077 0.000 0.782 238 K HN 0.231 nan 8.250 nan 0.000 0.485 239 W N 3.136 124.468 121.300 0.053 0.000 2.446 239 W HA 0.059 4.719 4.660 -0.000 0.000 0.316 239 W C 0.662 177.207 176.519 0.044 0.000 1.376 239 W CA -0.397 56.981 57.345 0.055 0.000 1.300 239 W CB -0.408 29.077 29.460 0.041 0.000 1.351 239 W HN -0.071 nan 8.180 nan 0.000 0.530 240 T N -0.487 114.220 114.554 0.256 0.000 2.893 240 T HA 0.582 4.931 4.350 -0.002 0.000 0.291 240 T C -0.331 174.435 174.700 0.109 0.000 1.028 240 T CA -1.045 61.148 62.100 0.155 0.000 0.995 240 T CB 1.584 70.527 68.868 0.124 0.000 1.051 240 T HN 0.263 nan 8.240 nan 0.000 0.470 241 V N 0.297 120.268 119.914 0.094 0.000 2.572 241 V HA 0.414 4.533 4.120 -0.002 0.000 0.291 241 V C 0.288 176.420 176.094 0.062 0.000 1.039 241 V CA -0.692 61.648 62.300 0.068 0.000 1.055 241 V CB 0.427 32.307 31.823 0.095 0.000 0.969 241 V HN 0.943 nan 8.190 nan 0.000 0.482 242 Q N 6.528 126.341 119.800 0.021 0.000 2.307 242 Q HA 0.412 4.751 4.340 -0.002 0.000 0.261 242 Q C -2.390 173.670 176.000 0.100 0.000 1.051 242 Q CA -1.249 54.579 55.803 0.040 0.000 0.911 242 Q CB 0.862 29.596 28.738 -0.007 0.000 1.227 242 Q HN 0.721 nan 8.270 nan 0.000 0.418 243 P HA 0.091 nan 4.420 nan 0.000 0.274 243 P C -0.728 176.664 177.300 0.154 0.000 1.256 243 P CA -0.318 62.861 63.100 0.132 0.000 0.795 243 P CB 0.604 32.352 31.700 0.079 0.000 1.038 244 I N 0.859 121.513 120.570 0.141 0.000 2.421 244 I HA 0.039 4.208 4.170 -0.002 0.000 0.291 244 I C 0.164 176.322 176.117 0.068 0.000 1.089 244 I CA -0.057 61.334 61.300 0.151 0.000 1.354 244 I CB 0.012 38.106 38.000 0.157 0.000 1.413 244 I HN 0.048 nan 8.210 nan 0.000 0.513 245 V N 6.073 126.039 119.914 0.088 0.000 2.498 245 V HA 0.457 4.576 4.120 -0.002 0.000 0.279 245 V C -0.081 176.057 176.094 0.073 0.000 1.048 245 V CA -0.776 61.564 62.300 0.067 0.000 0.967 245 V CB 0.970 32.833 31.823 0.067 0.000 0.988 245 V HN 0.418 nan 8.190 nan 0.000 0.473 246 L N 6.683 127.948 121.223 0.070 0.000 2.265 246 L HA 0.491 4.830 4.340 -0.002 0.000 0.289 246 L C -1.899 175.055 176.870 0.140 0.000 1.033 246 L CA -1.699 53.202 54.840 0.102 0.000 0.814 246 L CB 1.442 43.543 42.059 0.071 0.000 1.203 246 L HN 0.513 nan 8.230 nan 0.000 0.423 247 P HA 0.037 nan 4.420 nan 0.000 0.267 247 P C -0.686 176.721 177.300 0.179 0.000 1.200 247 P CA -0.111 63.069 63.100 0.132 0.000 0.772 247 P CB 0.917 32.662 31.700 0.075 0.000 0.855 248 E N 1.886 122.129 120.200 0.072 0.000 2.146 248 E HA 0.297 4.646 4.350 -0.002 0.000 0.282 248 E C -0.351 176.203 176.600 -0.077 0.000 0.989 248 E CA -0.407 56.038 56.400 0.074 0.000 0.799 248 E CB 0.850 30.581 29.700 0.052 0.000 1.088 248 E HN 0.298 nan 8.360 nan 0.000 0.397 249 K N 1.701 122.025 120.400 -0.126 0.000 2.512 249 K HA 0.146 4.465 4.320 -0.002 0.000 0.263 249 K C -0.346 176.133 176.600 -0.201 0.000 0.966 249 K CA -0.598 55.434 56.287 -0.426 0.000 0.851 249 K CB 1.468 33.178 32.500 -1.317 0.000 1.395 249 K HN 0.497 nan 8.250 nan 0.000 0.440 250 D N -0.861 119.421 120.400 -0.196 0.000 2.423 250 D HA -0.002 4.637 4.640 -0.002 0.000 0.212 250 D C -0.016 176.252 176.300 -0.053 0.000 1.060 250 D CA 0.140 54.110 54.000 -0.050 0.000 0.872 250 D CB 0.723 41.501 40.800 -0.036 0.000 1.012 250 D HN 0.124 nan 8.370 nan 0.000 0.503 251 S N -0.065 115.517 115.700 -0.197 0.000 2.640 251 S HA 0.421 4.890 4.470 -0.002 0.000 0.320 251 S C -1.842 172.597 174.600 -0.268 0.000 1.097 251 S CA -0.737 57.382 58.200 -0.135 0.000 1.092 251 S CB 0.329 63.468 63.200 -0.103 0.000 0.988 251 S HN 0.174 nan 8.310 nan 0.000 0.470 252 W N 3.450 124.750 121.300 0.001 0.000 2.361 252 W HA 0.386 5.045 4.660 -0.002 0.000 0.314 252 W C 0.857 177.377 176.519 0.002 0.000 1.041 252 W CA -0.653 56.693 57.345 0.002 0.000 1.241 252 W CB 1.478 30.940 29.460 0.002 0.000 1.279 252 W HN 0.630 nan 8.180 nan 0.000 0.436 253 T N -1.355 113.334 114.554 0.225 0.000 2.862 253 T HA 0.235 4.584 4.350 -0.002 0.000 0.276 253 T C 0.920 175.715 174.700 0.158 0.000 0.974 253 T CA -0.701 61.485 62.100 0.143 0.000 0.966 253 T CB 1.234 70.146 68.868 0.074 0.000 1.072 253 T HN 0.179 nan 8.240 nan 0.000 0.538 254 V N 1.528 121.501 119.914 0.098 0.000 2.343 254 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 254 V C 2.874 179.018 176.094 0.082 0.000 1.051 254 V CA 2.213 64.558 62.300 0.076 0.000 1.036 254 V CB -1.204 30.648 31.823 0.048 0.000 0.654 254 V HN 0.978 nan 8.190 nan 0.000 0.451 255 N N 0.078 118.826 118.700 0.080 0.000 2.106 255 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 255 N C 1.519 177.099 175.510 0.118 0.000 1.029 255 N CA 1.636 54.733 53.050 0.077 0.000 0.848 255 N CB -0.055 38.464 38.487 0.054 0.000 1.007 255 N HN 0.472 nan 8.380 nan 0.000 0.423 256 D N 0.951 121.452 120.400 0.168 0.000 2.133 256 D HA -0.155 4.484 4.640 -0.002 0.000 0.195 256 D C 1.995 178.515 176.300 0.365 0.000 0.997 256 D CA 0.924 55.097 54.000 0.288 0.000 0.840 256 D CB -0.296 40.710 40.800 0.344 0.000 0.947 256 D HN 0.414 nan 8.370 nan 0.000 0.452 257 I N 0.741 121.459 120.570 0.246 0.000 2.286 257 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 257 I C 2.568 178.713 176.117 0.046 0.000 1.104 257 I CA 0.857 62.190 61.300 0.055 0.000 1.397 257 I CB -0.181 37.803 38.000 -0.027 0.000 1.072 257 I HN -0.085 nan 8.210 nan 0.000 0.417 258 Q N 0.650 120.491 119.800 0.068 0.000 2.112 258 Q HA -0.274 4.065 4.340 -0.002 0.000 0.206 258 Q C 2.226 178.278 176.000 0.086 0.000 0.987 258 Q CA 1.690 57.529 55.803 0.061 0.000 0.858 258 Q CB -0.162 28.611 28.738 0.059 0.000 0.905 258 Q HN 0.488 nan 8.270 nan 0.000 0.420 259 K N 0.288 120.754 120.400 0.111 0.000 2.002 259 K HA -0.168 4.151 4.320 -0.002 0.000 0.209 259 K C 2.092 178.780 176.600 0.147 0.000 1.048 259 K CA 1.034 57.403 56.287 0.136 0.000 0.930 259 K CB -0.297 32.280 32.500 0.128 0.000 0.714 259 K HN 0.066 nan 8.250 nan 0.000 0.438 260 L N 1.211 122.511 121.223 0.129 0.000 2.079 260 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 260 L C 2.044 178.926 176.870 0.019 0.000 1.081 260 L CA 1.448 56.336 54.840 0.080 0.000 0.752 260 L CB -0.246 41.829 42.059 0.028 0.000 0.896 260 L HN -0.052 nan 8.230 nan 0.000 0.433 261 V N -0.398 119.521 119.914 0.009 0.000 2.270 261 V HA -0.174 3.945 4.120 -0.002 0.000 0.245 261 V C 2.569 178.663 176.094 -0.001 0.000 1.043 261 V CA 1.771 64.063 62.300 -0.014 0.000 1.014 261 V CB -1.377 30.436 31.823 -0.016 0.000 0.645 261 V HN 0.607 nan 8.190 nan 0.000 0.447 262 G N -0.634 108.200 108.800 0.056 0.000 2.440 262 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.218 262 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.218 262 G C 1.660 176.528 174.900 -0.053 0.000 1.154 262 G CA 1.171 46.327 45.100 0.094 0.000 0.767 262 G HN 0.477 nan 8.290 nan 0.000 0.552 263 K N -0.133 120.269 120.400 0.003 0.000 2.001 263 K HA 0.095 4.414 4.320 -0.002 0.000 0.208 263 K C 2.542 179.075 176.600 -0.111 0.000 1.048 263 K CA 0.763 56.971 56.287 -0.133 0.000 0.932 263 K CB -0.273 32.304 32.500 0.129 0.000 0.715 263 K HN 0.321 nan 8.250 nan 0.000 0.437 264 L N 1.233 122.422 121.223 -0.058 0.000 2.046 264 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 264 L C 2.380 179.186 176.870 -0.106 0.000 1.077 264 L CA 1.548 56.345 54.840 -0.071 0.000 0.747 264 L CB -0.606 41.413 42.059 -0.067 0.000 0.896 264 L HN 0.394 nan 8.230 nan 0.000 0.432 265 N N -0.310 118.323 118.700 -0.112 0.000 2.104 265 N HA -0.310 4.429 4.740 -0.002 0.000 0.190 265 N C 1.778 177.176 175.510 -0.187 0.000 1.024 265 N CA 1.731 54.706 53.050 -0.125 0.000 0.853 265 N CB -0.453 37.979 38.487 -0.091 0.000 1.008 265 N HN 0.408 nan 8.380 nan 0.000 0.424 266 W N 0.742 121.736 121.300 -0.510 0.000 2.388 266 W HA 0.121 4.780 4.660 -0.002 0.000 0.294 266 W C 2.175 178.458 176.519 -0.394 0.000 1.212 266 W CA 1.779 58.728 57.345 -0.659 0.000 1.271 266 W CB -0.495 28.095 29.460 -1.450 0.000 1.126 266 W HN 0.187 nan 8.180 nan 0.000 0.535 267 A N 0.273 122.864 122.820 -0.381 0.000 1.969 267 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 267 A C 2.102 179.530 177.584 -0.260 0.000 1.169 267 A CA 2.102 53.890 52.037 -0.416 0.000 0.635 267 A CB -1.461 17.441 19.000 -0.164 0.000 0.810 267 A HN 0.405 nan 8.150 nan 0.000 0.445 268 S N -0.358 115.212 115.700 -0.217 0.000 2.442 268 S HA -0.206 4.263 4.470 -0.002 0.000 0.236 268 S C 1.711 176.206 174.600 -0.176 0.000 1.007 268 S CA 1.294 59.408 58.200 -0.144 0.000 0.965 268 S CB -0.451 62.675 63.200 -0.124 0.000 0.773 268 S HN 0.637 nan 8.310 nan 0.000 0.504 269 Q N 0.362 119.987 119.800 -0.293 0.000 2.230 269 Q HA 0.153 4.492 4.340 -0.002 0.000 0.202 269 Q C 1.988 177.825 176.000 -0.272 0.000 0.963 269 Q CA 1.113 56.734 55.803 -0.303 0.000 0.866 269 Q CB -0.165 28.315 28.738 -0.430 0.000 0.931 269 Q HN 0.692 nan 8.270 nan 0.000 0.452 270 I N -1.659 118.744 120.570 -0.277 0.000 2.900 270 I HA -0.059 4.110 4.170 -0.002 0.000 0.251 270 I C 0.104 176.104 176.117 -0.195 0.000 1.102 270 I CA 0.088 61.246 61.300 -0.237 0.000 1.457 270 I CB 0.084 37.933 38.000 -0.252 0.000 1.285 270 I HN -0.081 nan 8.210 nan 0.000 0.459 271 Y N 3.434 123.636 120.300 -0.162 0.000 2.486 271 Y HA 0.252 4.801 4.550 -0.002 0.000 0.348 271 Y C -2.240 173.618 175.900 -0.069 0.000 1.000 271 Y CA -2.947 55.101 58.100 -0.086 0.000 1.253 271 Y CB -0.337 38.081 38.460 -0.070 0.000 1.140 271 Y HN -0.021 nan 8.280 nan 0.000 0.526 272 P HA 0.253 nan 4.420 nan 0.000 0.276 272 P C 0.769 178.116 177.300 0.078 0.000 1.253 272 P CA 0.378 63.506 63.100 0.046 0.000 0.766 272 P CB 1.045 32.766 31.700 0.034 0.000 0.845 273 G N 3.094 111.920 108.800 0.043 0.000 2.296 273 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.188 273 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.188 273 G C -0.000 174.906 174.900 0.010 0.000 1.000 273 G CA -0.576 44.543 45.100 0.033 0.000 0.672 273 G HN 0.423 nan 8.290 nan 0.000 0.483 274 I N 1.224 121.796 120.570 0.003 0.000 2.618 274 I HA 0.453 4.622 4.170 -0.002 0.000 0.284 274 I C 0.437 176.530 176.117 -0.040 0.000 1.146 274 I CA 0.288 61.571 61.300 -0.029 0.000 1.425 274 I CB 1.155 39.125 38.000 -0.050 0.000 1.383 274 I HN 0.114 nan 8.210 nan 0.000 0.562 275 K N 4.882 125.255 120.400 -0.045 0.000 2.371 275 K HA 0.487 4.806 4.320 -0.002 0.000 0.251 275 K C 0.193 176.759 176.600 -0.057 0.000 0.934 275 K CA -0.607 55.652 56.287 -0.047 0.000 0.798 275 K CB 1.958 34.436 32.500 -0.038 0.000 1.204 275 K HN 0.326 nan 8.250 nan 0.000 0.427 276 V N 0.765 120.644 119.914 -0.058 0.000 3.612 276 V HA 0.283 4.402 4.120 -0.002 0.000 0.268 276 V C 1.896 177.954 176.094 -0.060 0.000 1.365 276 V CA 0.289 62.551 62.300 -0.064 0.000 1.044 276 V CB 0.059 31.845 31.823 -0.062 0.000 0.820 276 V HN 0.790 nan 8.190 nan 0.000 0.444 277 R N 0.761 121.231 120.500 -0.050 0.000 2.196 277 R HA -0.277 4.062 4.340 -0.002 0.000 0.244 277 R C 2.418 178.689 176.300 -0.048 0.000 1.121 277 R CA 3.021 59.095 56.100 -0.044 0.000 0.930 277 R CB -0.362 29.916 30.300 -0.037 0.000 0.890 277 R HN 0.609 nan 8.270 nan 0.000 0.435 278 Q N -0.041 119.727 119.800 -0.054 0.000 2.181 278 Q HA -0.176 4.163 4.340 -0.002 0.000 0.205 278 Q C 2.230 178.184 176.000 -0.076 0.000 0.980 278 Q CA 1.307 57.075 55.803 -0.059 0.000 0.862 278 Q CB -0.185 28.517 28.738 -0.060 0.000 0.905 278 Q HN 0.391 nan 8.270 nan 0.000 0.429 279 L N -0.615 120.554 121.223 -0.090 0.000 2.162 279 L HA -0.072 4.267 4.340 -0.002 0.000 0.205 279 L C 2.370 179.191 176.870 -0.081 0.000 1.086 279 L CA 0.764 55.537 54.840 -0.112 0.000 0.778 279 L CB -0.291 41.685 42.059 -0.139 0.000 0.928 279 L HN 0.155 nan 8.230 nan 0.000 0.446 280 C N -0.495 118.769 119.300 -0.061 0.000 2.449 280 C HA -0.088 4.371 4.460 -0.002 0.000 0.283 280 C C 2.041 177.009 174.990 -0.036 0.000 1.453 280 C CA 0.150 59.142 59.018 -0.042 0.000 1.779 280 C CB -1.171 26.547 27.740 -0.036 0.000 1.779 280 C HN 0.328 nan 8.230 nan 0.000 0.546 281 K N 0.874 121.249 120.400 -0.042 0.000 2.630 281 K HA 0.214 4.533 4.320 -0.002 0.000 0.204 281 K C -0.222 176.358 176.600 -0.033 0.000 1.024 281 K CA 0.388 56.654 56.287 -0.034 0.000 1.157 281 K CB -0.306 32.173 32.500 -0.036 0.000 0.899 281 K HN 0.583 nan 8.250 nan 0.000 0.501 287 K N 1.308 121.715 120.400 0.011 0.000 2.139 287 K HA 0.845 5.164 4.320 -0.002 0.000 0.243 287 K C 0.251 176.860 176.600 0.015 0.000 0.983 287 K CA -0.925 55.370 56.287 0.013 0.000 0.890 287 K CB 1.897 34.407 32.500 0.016 0.000 1.090 287 K HN 0.567 nan 8.250 nan 0.000 0.445 288 A N 2.097 124.926 122.820 0.015 0.000 2.363 288 A HA 0.180 4.499 4.320 -0.002 0.000 0.270 288 A C 1.417 179.014 177.584 0.021 0.000 1.121 288 A CA -0.347 51.700 52.037 0.016 0.000 0.800 288 A CB -0.048 18.960 19.000 0.013 0.000 1.052 288 A HN 0.793 nan 8.150 nan 0.000 0.493 289 L N 1.894 123.130 121.223 0.021 0.000 2.081 289 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 289 L C 2.752 179.641 176.870 0.030 0.000 1.080 289 L CA 2.064 56.920 54.840 0.027 0.000 0.754 289 L CB -0.414 41.658 42.059 0.023 0.000 0.893 289 L HN 0.895 nan 8.230 nan 0.000 0.433 290 T N -1.167 113.400 114.554 0.022 0.000 3.035 290 T HA -0.124 4.225 4.350 -0.002 0.000 0.268 290 T C 0.889 175.603 174.700 0.024 0.000 1.109 290 T CA 0.122 62.234 62.100 0.020 0.000 1.119 290 T CB -0.159 68.716 68.868 0.011 0.000 0.900 290 T HN 0.258 nan 8.240 nan 0.000 0.503 291 E N 0.964 121.181 120.200 0.027 0.000 2.437 291 E HA 0.067 4.416 4.350 -0.002 0.000 0.263 291 E C -0.755 175.871 176.600 0.044 0.000 1.030 291 E CA -0.114 56.304 56.400 0.030 0.000 0.934 291 E CB 0.853 30.570 29.700 0.027 0.000 0.943 291 E HN 0.093 nan 8.360 nan 0.000 0.444 292 V N 7.719 127.659 119.914 0.044 0.000 2.240 292 V HA 0.210 4.329 4.120 -0.002 0.000 0.265 292 V C -0.245 175.892 176.094 0.071 0.000 1.073 292 V CA -0.416 61.922 62.300 0.063 0.000 0.857 292 V CB 0.229 32.082 31.823 0.050 0.000 1.114 292 V HN 0.543 nan 8.190 nan 0.000 0.469 293 I N 9.811 130.431 120.570 0.083 0.000 2.533 293 I HA 0.445 4.614 4.170 -0.002 0.000 0.284 293 I C -1.954 174.215 176.117 0.087 0.000 1.109 293 I CA -1.191 60.150 61.300 0.067 0.000 1.412 293 I CB 1.106 39.132 38.000 0.043 0.000 1.396 293 I HN 0.459 nan 8.210 nan 0.000 0.543 294 P HA 0.199 nan 4.420 nan 0.000 0.286 294 P C -0.917 176.404 177.300 0.035 0.000 1.269 294 P CA -0.527 62.614 63.100 0.069 0.000 0.787 294 P CB 0.732 32.461 31.700 0.050 0.000 0.920 295 L N 0.849 122.100 121.223 0.046 0.000 2.654 295 L HA 0.193 4.532 4.340 -0.002 0.000 0.271 295 L C 0.668 177.521 176.870 -0.028 0.000 1.169 295 L CA -0.100 54.722 54.840 -0.029 0.000 0.947 295 L CB -1.002 41.058 42.059 0.002 0.000 1.232 295 L HN 0.258 nan 8.230 nan 0.000 0.486 296 T N 1.417 115.937 114.554 -0.057 0.000 2.913 296 T HA 0.161 4.510 4.350 -0.002 0.000 0.297 296 T C 1.240 175.915 174.700 -0.042 0.000 1.029 296 T CA -0.047 62.028 62.100 -0.042 0.000 1.104 296 T CB 0.964 69.807 68.868 -0.042 0.000 0.964 296 T HN 0.907 nan 8.240 nan 0.000 0.532 297 E N 2.959 123.144 120.200 -0.026 0.000 2.086 297 E HA -0.230 4.119 4.350 -0.002 0.000 0.200 297 E C 1.708 178.291 176.600 -0.027 0.000 1.012 297 E CA 2.029 58.417 56.400 -0.020 0.000 0.812 297 E CB -0.249 29.443 29.700 -0.013 0.000 0.743 297 E HN 0.842 nan 8.360 nan 0.000 0.453 298 E N 0.124 120.304 120.200 -0.033 0.000 2.158 298 E HA 0.053 4.402 4.350 -0.002 0.000 0.191 298 E C 2.049 178.618 176.600 -0.052 0.000 0.982 298 E CA 0.686 57.064 56.400 -0.037 0.000 0.823 298 E CB -0.062 29.617 29.700 -0.034 0.000 0.766 298 E HN 0.399 nan 8.360 nan 0.000 0.468 299 A N 1.246 124.024 122.820 -0.070 0.000 1.930 299 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 299 A C 1.899 179.418 177.584 -0.108 0.000 1.176 299 A CA 0.840 52.814 52.037 -0.104 0.000 0.632 299 A CB -0.153 18.763 19.000 -0.140 0.000 0.819 299 A HN 0.084 nan 8.150 nan 0.000 0.445 300 E N -0.335 119.815 120.200 -0.082 0.000 2.110 300 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 300 E C 1.841 178.419 176.600 -0.036 0.000 0.988 300 E CA 0.674 57.041 56.400 -0.055 0.000 0.804 300 E CB -0.124 29.563 29.700 -0.022 0.000 0.745 300 E HN 0.421 nan 8.360 nan 0.000 0.458 301 L N 0.919 122.122 121.223 -0.034 0.000 1.988 301 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 301 L C 2.442 179.293 176.870 -0.031 0.000 1.071 301 L CA 1.610 56.435 54.840 -0.025 0.000 0.744 301 L CB -1.032 41.014 42.059 -0.022 0.000 0.893 301 L HN 0.195 nan 8.230 nan 0.000 0.433 302 E N -0.207 119.967 120.200 -0.043 0.000 2.065 302 E HA -0.314 4.035 4.350 -0.002 0.000 0.201 302 E C 2.223 178.791 176.600 -0.053 0.000 1.016 302 E CA 1.816 58.187 56.400 -0.049 0.000 0.818 302 E CB -0.092 29.571 29.700 -0.062 0.000 0.749 302 E HN 0.206 nan 8.360 nan 0.000 0.453 303 L N 0.725 121.909 121.223 -0.066 0.000 1.971 303 L HA -0.200 4.139 4.340 -0.002 0.000 0.215 303 L C 2.309 179.161 176.870 -0.029 0.000 1.072 303 L CA 2.518 57.321 54.840 -0.062 0.000 0.758 303 L CB -0.926 41.083 42.059 -0.085 0.000 0.889 303 L HN 0.198 nan 8.230 nan 0.000 0.433 304 A N -1.350 121.460 122.820 -0.016 0.000 1.972 304 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 304 A C 2.154 179.733 177.584 -0.008 0.000 1.169 304 A CA 1.807 53.842 52.037 -0.002 0.000 0.635 304 A CB -0.602 18.400 19.000 0.004 0.000 0.810 304 A HN 0.636 nan 8.150 nan 0.000 0.446 305 E N -0.101 120.090 120.200 -0.016 0.000 2.028 305 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 305 E C 1.814 178.402 176.600 -0.020 0.000 0.988 305 E CA 1.053 57.444 56.400 -0.014 0.000 0.799 305 E CB -0.179 29.511 29.700 -0.017 0.000 0.755 305 E HN 0.530 nan 8.360 nan 0.000 0.447 306 N N 0.907 119.586 118.700 -0.034 0.000 2.094 306 N HA -0.174 4.565 4.740 -0.002 0.000 0.191 306 N C 1.702 177.174 175.510 -0.063 0.000 1.023 306 N CA 1.005 54.022 53.050 -0.055 0.000 0.857 306 N CB -0.231 38.217 38.487 -0.066 0.000 1.013 306 N HN 0.137 nan 8.380 nan 0.000 0.426 307 R N 0.990 121.468 120.500 -0.037 0.000 2.096 307 R HA -0.117 4.222 4.340 -0.002 0.000 0.240 307 R C 1.908 178.197 176.300 -0.019 0.000 1.139 307 R CA 1.416 57.501 56.100 -0.024 0.000 0.952 307 R CB -0.239 30.062 30.300 0.001 0.000 0.854 307 R HN 0.408 nan 8.270 nan 0.000 0.436 308 E N 0.152 120.348 120.200 -0.007 0.000 2.268 308 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 308 E C 1.868 178.477 176.600 0.014 0.000 0.995 308 E CA 0.839 57.243 56.400 0.007 0.000 0.836 308 E CB 0.016 29.721 29.700 0.009 0.000 0.763 308 E HN 0.373 nan 8.360 nan 0.000 0.491 309 I N 0.318 120.888 120.570 0.000 0.000 2.235 309 I HA -0.224 3.945 4.170 -0.002 0.000 0.241 309 I C 1.978 178.115 176.117 0.033 0.000 1.085 309 I CA 0.864 62.185 61.300 0.035 0.000 1.378 309 I CB -0.150 37.865 38.000 0.026 0.000 1.076 309 I HN 0.070 nan 8.210 nan 0.000 0.415 310 L N 0.523 121.652 121.223 -0.158 0.000 2.265 310 L HA -0.157 4.182 4.340 -0.002 0.000 0.215 310 L C 2.444 179.309 176.870 -0.009 0.000 1.117 310 L CA 1.169 55.816 54.840 -0.321 0.000 0.782 310 L CB -0.608 41.218 42.059 -0.388 0.000 0.914 310 L HN 0.168 nan 8.230 nan 0.000 0.441 311 K N -0.171 120.248 120.400 0.032 0.000 2.031 311 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 311 K C 0.612 177.274 176.600 0.103 0.000 1.049 311 K CA 0.643 56.969 56.287 0.065 0.000 0.939 311 K CB 0.066 32.593 32.500 0.045 0.000 0.717 311 K HN 0.203 nan 8.250 nan 0.000 0.438 312 E N 1.478 121.746 120.200 0.113 0.000 2.373 312 E HA 0.135 4.484 4.350 -0.002 0.000 0.263 312 E C -2.176 174.522 176.600 0.164 0.000 1.073 312 E CA -2.078 54.389 56.400 0.112 0.000 0.894 312 E CB 0.193 29.941 29.700 0.079 0.000 1.008 312 E HN 0.110 nan 8.360 nan 0.000 0.420 313 P HA 0.000 nan 4.420 nan 0.000 0.271 313 P C -0.170 177.124 177.300 -0.010 0.000 1.244 313 P CA -0.252 62.885 63.100 0.062 0.000 0.793 313 P CB 0.387 32.099 31.700 0.019 0.000 0.984 314 V N 0.981 120.792 119.914 -0.172 0.000 2.572 314 V HA 0.003 4.122 4.120 -0.002 0.000 0.291 314 V C 0.843 176.863 176.094 -0.124 0.000 1.039 314 V CA 0.142 62.248 62.300 -0.323 0.000 1.055 314 V CB -0.857 30.681 31.823 -0.475 0.000 0.969 314 V HN 0.569 nan 8.190 nan 0.000 0.482 315 H N 2.933 121.898 119.070 -0.175 0.000 2.620 315 H HA 0.541 5.096 4.556 -0.002 0.000 0.313 315 H C 0.905 176.183 175.328 -0.084 0.000 1.075 315 H CA 0.226 56.218 56.048 -0.093 0.000 1.397 315 H CB 0.902 30.648 29.762 -0.027 0.000 1.446 315 H HN 0.885 nan 8.280 nan 0.000 0.493 316 G N 3.160 111.910 108.800 -0.083 0.000 2.232 316 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.226 316 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.226 316 G C -0.123 174.784 174.900 0.013 0.000 0.996 316 G CA 0.093 45.143 45.100 -0.083 0.000 0.626 316 G HN 0.759 nan 8.290 nan 0.000 0.509 317 V N 1.478 121.294 119.914 -0.162 0.000 2.432 317 V HA 0.787 4.906 4.120 -0.002 0.000 0.275 317 V C -0.542 175.360 176.094 -0.321 0.000 1.043 317 V CA -0.648 61.566 62.300 -0.142 0.000 0.925 317 V CB 0.697 32.442 31.823 -0.131 0.000 0.985 317 V HN 0.298 nan 8.190 nan 0.000 0.466 318 Y N 4.620 124.941 120.300 0.035 0.000 2.553 318 Y HA 0.384 4.933 4.550 -0.002 0.000 0.347 318 Y C -0.621 175.331 175.900 0.087 0.000 1.019 318 Y CA -0.866 57.284 58.100 0.082 0.000 1.032 318 Y CB 1.718 40.214 38.460 0.060 0.000 1.284 318 Y HN 0.655 nan 8.280 nan 0.000 0.466 319 Y N 2.900 123.309 120.300 0.182 0.000 2.537 319 Y HA 0.174 4.723 4.550 -0.002 0.000 0.339 319 Y C -0.252 175.674 175.900 0.042 0.000 1.066 319 Y CA -0.688 57.433 58.100 0.036 0.000 1.357 319 Y CB 0.202 38.709 38.460 0.079 0.000 1.175 319 Y HN 0.506 nan 8.280 nan 0.000 0.525 320 D N 9.148 129.236 120.400 -0.521 0.000 2.428 320 D HA 0.260 4.899 4.640 -0.002 0.000 0.221 320 D C -2.073 173.715 176.300 -0.853 0.000 1.123 320 D CA -2.657 51.044 54.000 -0.497 0.000 0.869 320 D CB 1.673 42.328 40.800 -0.242 0.000 1.032 320 D HN 0.331 nan 8.370 nan 0.000 0.506 321 P HA -0.180 nan 4.420 nan 0.000 0.217 321 P C 1.399 178.547 177.300 -0.253 0.000 1.148 321 P CA 1.208 63.956 63.100 -0.587 0.000 0.828 321 P CB 0.124 31.706 31.700 -0.197 0.000 0.783 322 S N -1.386 114.193 115.700 -0.201 0.000 2.382 322 S HA -0.106 4.363 4.470 -0.002 0.000 0.228 322 S C 1.004 175.544 174.600 -0.100 0.000 1.027 322 S CA 0.802 58.935 58.200 -0.112 0.000 0.991 322 S CB -0.841 62.303 63.200 -0.095 0.000 0.823 322 S HN 0.101 nan 8.310 nan 0.000 0.469 323 K N 1.861 122.175 120.400 -0.144 0.000 2.237 323 K HA 0.237 4.556 4.320 -0.002 0.000 0.270 323 K C -0.630 175.924 176.600 -0.077 0.000 1.015 323 K CA -0.411 55.813 56.287 -0.105 0.000 0.949 323 K CB 0.386 32.819 32.500 -0.113 0.000 0.976 323 K HN 0.262 nan 8.250 nan 0.000 0.472 324 D N 2.108 122.475 120.400 -0.056 0.000 2.350 324 D HA 0.115 4.754 4.640 -0.002 0.000 0.249 324 D C -0.148 176.083 176.300 -0.115 0.000 1.119 324 D CA -0.078 53.886 54.000 -0.060 0.000 0.886 324 D CB 0.867 41.636 40.800 -0.052 0.000 1.195 324 D HN 0.199 nan 8.370 nan 0.000 0.437 325 L N 2.937 124.062 121.223 -0.165 0.000 2.371 325 L HA 0.345 4.684 4.340 -0.002 0.000 0.272 325 L C 0.237 176.884 176.870 -0.372 0.000 1.124 325 L CA -0.487 54.170 54.840 -0.304 0.000 0.816 325 L CB 1.021 42.851 42.059 -0.382 0.000 1.129 325 L HN 0.312 nan 8.230 nan 0.000 0.448 326 I N 2.732 122.992 120.570 -0.518 0.000 2.533 326 I HA 0.716 4.885 4.170 -0.002 0.000 0.290 326 I C -0.827 174.772 176.117 -0.863 0.000 1.056 326 I CA -0.108 60.807 61.300 -0.643 0.000 1.057 326 I CB 1.783 39.470 38.000 -0.522 0.000 1.240 326 I HN 0.554 nan 8.210 nan 0.000 0.423 327 A N 6.038 128.413 122.820 -0.741 0.000 2.356 327 A HA 0.765 5.084 4.320 -0.002 0.000 0.310 327 A C -0.925 176.453 177.584 -0.342 0.000 1.075 327 A CA -0.534 51.124 52.037 -0.632 0.000 0.746 327 A CB 0.982 19.433 19.000 -0.915 0.000 1.221 327 A HN 0.746 nan 8.150 nan 0.000 0.443 328 E N 1.442 121.551 120.200 -0.151 0.000 2.199 328 E HA 0.595 4.944 4.350 -0.002 0.000 0.269 328 E C -1.276 175.387 176.600 0.104 0.000 0.899 328 E CA -0.410 55.996 56.400 0.011 0.000 0.772 328 E CB 1.964 31.705 29.700 0.068 0.000 1.155 328 E HN 0.623 nan 8.360 nan 0.000 0.408 329 I N 2.289 122.948 120.570 0.149 0.000 2.509 329 I HA 0.261 4.430 4.170 -0.002 0.000 0.293 329 I C -0.756 175.505 176.117 0.241 0.000 1.020 329 I CA -0.874 60.567 61.300 0.236 0.000 1.088 329 I CB 1.858 40.005 38.000 0.244 0.000 1.267 329 I HN 0.293 nan 8.210 nan 0.000 0.430 330 Q N 4.430 124.384 119.800 0.256 0.000 2.340 330 Q HA 0.361 4.700 4.340 -0.002 0.000 0.268 330 Q C -0.686 175.351 176.000 0.062 0.000 1.031 330 Q CA -0.798 55.097 55.803 0.152 0.000 0.804 330 Q CB 2.382 31.174 28.738 0.091 0.000 1.286 330 Q HN 0.337 nan 8.270 nan 0.000 0.448 331 K N 2.439 122.743 120.400 -0.160 0.000 2.292 331 K HA 0.052 4.371 4.320 -0.002 0.000 0.290 331 K C -0.034 176.280 176.600 -0.476 0.000 1.083 331 K CA 0.001 55.851 56.287 -0.728 0.000 0.918 331 K CB 0.602 32.714 32.500 -0.646 0.000 1.089 331 K HN 0.582 nan 8.250 nan 0.000 0.473 332 Q N 2.499 122.010 119.800 -0.483 0.000 2.403 332 Q HA 0.090 4.429 4.340 -0.002 0.000 0.203 332 Q C 0.693 176.537 176.000 -0.260 0.000 0.932 332 Q CA 0.575 56.217 55.803 -0.270 0.000 0.945 332 Q CB 0.531 29.174 28.738 -0.159 0.000 1.045 332 Q HN 1.002 nan 8.270 nan 0.000 0.511 333 G N 1.373 109.957 108.800 -0.361 0.000 2.829 333 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.628 333 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.628 333 G C -0.389 174.401 174.900 -0.183 0.000 1.412 333 G CA -0.159 44.794 45.100 -0.246 0.000 0.864 333 G HN 0.321 nan 8.290 nan 0.000 0.544 334 Q N -1.732 118.000 119.800 -0.113 0.000 2.461 334 Q HA -0.087 4.252 4.340 -0.002 0.000 0.264 334 Q C 1.746 177.719 176.000 -0.045 0.000 1.085 334 Q CA 2.356 58.120 55.803 -0.066 0.000 1.006 334 Q CB -1.735 26.969 28.738 -0.057 0.000 1.437 334 Q HN 2.838 nan 8.270 nan 0.000 0.514 335 G N -1.460 107.318 108.800 -0.038 0.000 2.143 335 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.249 335 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.249 335 G C -0.204 174.746 174.900 0.083 0.000 0.981 335 G CA 0.293 45.432 45.100 0.065 0.000 0.665 335 G HN 0.254 nan 8.290 nan 0.000 0.528 336 Q N -0.951 118.796 119.800 -0.088 0.000 2.256 336 Q HA 0.671 5.010 4.340 -0.002 0.000 0.257 336 Q C -0.650 175.198 176.000 -0.253 0.000 0.936 336 Q CA -0.272 55.496 55.803 -0.058 0.000 0.903 336 Q CB 1.437 30.135 28.738 -0.067 0.000 1.263 336 Q HN 0.424 nan 8.270 nan 0.000 0.440 337 W N 0.682 122.047 121.300 0.109 0.000 2.915 337 W HA 0.480 5.139 4.660 -0.002 0.000 0.337 337 W C -0.288 176.333 176.519 0.170 0.000 1.102 337 W CA -0.530 56.914 57.345 0.165 0.000 1.224 337 W CB 1.847 31.468 29.460 0.267 0.000 1.416 337 W HN 0.454 nan 8.180 nan 0.000 0.503 338 T N -0.051 114.701 114.554 0.331 0.000 2.887 338 T HA 0.802 5.151 4.350 -0.002 0.000 0.288 338 T C -1.199 173.626 174.700 0.209 0.000 1.021 338 T CA -0.763 61.443 62.100 0.177 0.000 1.000 338 T CB 1.693 70.601 68.868 0.065 0.000 1.034 338 T HN 0.450 nan 8.240 nan 0.000 0.467 339 Y N -0.252 120.056 120.300 0.014 0.000 2.588 339 Y HA 0.802 5.351 4.550 -0.002 0.000 0.343 339 Y C -1.653 174.163 175.900 -0.139 0.000 1.065 339 Y CA -1.431 56.647 58.100 -0.036 0.000 1.038 339 Y CB 1.697 40.181 38.460 0.039 0.000 1.297 339 Y HN 0.600 nan 8.280 nan 0.000 0.467 340 Q N 2.776 122.592 119.800 0.026 0.000 2.271 340 Q HA 0.553 4.892 4.340 -0.002 0.000 0.268 340 Q C -1.518 174.478 176.000 -0.008 0.000 1.021 340 Q CA -0.500 55.281 55.803 -0.037 0.000 0.802 340 Q CB 2.935 31.599 28.738 -0.123 0.000 1.282 340 Q HN 0.770 nan 8.270 nan 0.000 0.431 341 I N 4.004 124.572 120.570 -0.003 0.000 2.331 341 I HA 0.517 4.686 4.170 -0.002 0.000 0.292 341 I C -0.882 175.150 176.117 -0.141 0.000 0.998 341 I CA -0.916 60.267 61.300 -0.195 0.000 1.267 341 I CB 0.345 38.266 38.000 -0.132 0.000 1.386 341 I HN 0.659 nan 8.210 nan 0.000 0.476 342 Y N 3.177 123.354 120.300 -0.205 0.000 2.638 342 Y HA 0.463 5.012 4.550 -0.002 0.000 0.335 342 Y C -0.172 175.616 175.900 -0.186 0.000 1.155 342 Y CA -0.986 57.011 58.100 -0.171 0.000 1.046 342 Y CB 1.064 39.465 38.460 -0.100 0.000 1.303 342 Y HN 0.432 nan 8.280 nan 0.000 0.460 343 Q N -0.237 119.609 119.800 0.077 0.000 2.481 343 Q HA 0.214 4.553 4.340 -0.002 0.000 0.219 343 Q C -0.548 175.542 176.000 0.149 0.000 0.920 343 Q CA 0.218 56.031 55.803 0.015 0.000 0.915 343 Q CB 0.781 29.488 28.738 -0.052 0.000 1.057 343 Q HN 0.579 nan 8.270 nan 0.000 0.581 344 E N 2.084 122.374 120.200 0.151 0.000 2.109 344 E HA 0.282 4.631 4.350 -0.002 0.000 0.278 344 E C -2.525 174.109 176.600 0.056 0.000 0.954 344 E CA -2.250 54.211 56.400 0.102 0.000 0.779 344 E CB 1.264 30.981 29.700 0.028 0.000 1.093 344 E HN -0.013 nan 8.360 nan 0.000 0.401 345 P HA -0.169 nan 4.420 nan 0.000 0.261 345 P C -0.175 177.045 177.300 -0.133 0.000 1.140 345 P CA 0.777 63.702 63.100 -0.292 0.000 0.757 345 P CB -0.059 31.681 31.700 0.067 0.000 0.735 346 F N 0.490 119.952 119.950 -0.814 0.000 2.732 346 F HA -0.294 4.232 4.527 -0.002 0.000 0.443 346 F C 0.897 176.568 175.800 -0.216 0.000 0.572 346 F CA 1.220 59.008 58.000 -0.354 0.000 1.050 346 F CB -1.995 36.894 39.000 -0.185 0.000 1.665 346 F HN 0.348 nan 8.300 nan 0.000 0.278 347 K N 2.194 122.560 120.400 -0.055 0.000 2.127 347 K HA 0.157 4.476 4.320 -0.002 0.000 0.261 347 K C -0.087 176.513 176.600 0.000 0.000 1.129 347 K CA -0.233 56.019 56.287 -0.057 0.000 0.993 347 K CB -0.169 32.299 32.500 -0.053 0.000 1.410 347 K HN 0.126 nan 8.250 nan 0.000 0.380 348 N N 3.212 121.914 118.700 0.003 0.000 2.452 348 N HA 0.017 4.756 4.740 -0.002 0.000 0.266 348 N C 0.905 176.428 175.510 0.022 0.000 1.175 348 N CA 0.076 53.163 53.050 0.063 0.000 0.945 348 N CB 1.002 39.555 38.487 0.110 0.000 1.063 348 N HN 0.384 nan 8.380 nan 0.000 0.472 349 L N 1.092 122.341 121.223 0.042 0.000 2.209 349 L HA 0.121 4.460 4.340 -0.002 0.000 0.207 349 L C 0.907 177.904 176.870 0.211 0.000 1.094 349 L CA 0.815 55.707 54.840 0.086 0.000 0.790 349 L CB 0.084 42.113 42.059 -0.050 0.000 0.932 349 L HN 0.470 nan 8.230 nan 0.000 0.447 350 K N -0.071 120.437 120.400 0.180 0.000 2.569 350 K HA 0.273 4.592 4.320 -0.002 0.000 0.259 350 K C -1.254 175.393 176.600 0.078 0.000 0.932 350 K CA -0.377 56.020 56.287 0.184 0.000 0.833 350 K CB 1.910 34.599 32.500 0.314 0.000 1.340 350 K HN -0.060 nan 8.250 nan 0.000 0.429 351 T N -0.154 114.388 114.554 -0.020 0.000 2.876 351 T HA 0.877 5.226 4.350 -0.002 0.000 0.289 351 T C 0.038 174.493 174.700 -0.409 0.000 1.014 351 T CA -0.531 61.440 62.100 -0.216 0.000 0.986 351 T CB 1.919 70.738 68.868 -0.081 0.000 1.021 351 T HN 0.669 nan 8.240 nan 0.000 0.458 352 G N 1.190 109.422 108.800 -0.947 0.000 2.782 352 G HA2 0.764 4.723 3.960 -0.002 0.000 0.304 352 G HA3 0.764 4.723 3.960 -0.002 0.000 0.304 352 G C -1.715 172.819 174.900 -0.609 0.000 1.315 352 G CA -1.167 43.438 45.100 -0.826 0.000 0.791 352 G HN 1.014 nan 8.290 nan 0.000 0.519 353 K N -1.920 118.388 120.400 -0.153 0.000 2.466 353 K HA 0.746 5.065 4.320 -0.002 0.000 0.260 353 K C -2.201 174.635 176.600 0.395 0.000 1.011 353 K CA -1.050 55.314 56.287 0.130 0.000 0.871 353 K CB 2.714 35.264 32.500 0.084 0.000 1.404 353 K HN 0.592 nan 8.250 nan 0.000 0.450 354 Y N 0.170 120.650 120.300 0.300 0.000 2.396 354 Y HA 0.638 5.187 4.550 -0.002 0.000 0.332 354 Y C -1.737 174.335 175.900 0.286 0.000 1.034 354 Y CA -0.210 58.058 58.100 0.279 0.000 1.057 354 Y CB 2.002 40.610 38.460 0.247 0.000 1.220 354 Y HN 1.045 nan 8.280 nan 0.000 0.440 363 N N 1.649 120.303 118.700 -0.076 0.000 2.466 363 N HA 0.269 5.008 4.740 -0.002 0.000 0.294 363 N C -0.342 175.140 175.510 -0.047 0.000 1.129 363 N CA -0.320 52.678 53.050 -0.087 0.000 0.931 363 N CB 1.937 40.321 38.487 -0.172 0.000 1.193 363 N HN -0.195 nan 8.380 nan 0.000 0.500 364 D N 1.108 121.537 120.400 0.049 0.000 2.170 364 D HA -0.148 4.491 4.640 -0.002 0.000 0.193 364 D C 1.775 178.126 176.300 0.085 0.000 1.004 364 D CA 1.195 55.321 54.000 0.211 0.000 0.860 364 D CB 0.002 40.937 40.800 0.225 0.000 0.931 364 D HN 0.400 nan 8.370 nan 0.000 0.448 365 V N 0.552 120.432 119.914 -0.057 0.000 2.307 365 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 365 V C 2.465 178.382 176.094 -0.295 0.000 1.045 365 V CA 1.575 63.823 62.300 -0.087 0.000 1.024 365 V CB -0.398 31.410 31.823 -0.025 0.000 0.651 365 V HN 0.170 nan 8.190 nan 0.000 0.449 366 K N -0.333 119.665 120.400 -0.669 0.000 2.103 366 K HA -0.247 4.072 4.320 -0.002 0.000 0.207 366 K C 2.252 178.682 176.600 -0.284 0.000 1.048 366 K CA 1.736 57.581 56.287 -0.736 0.000 0.930 366 K CB -0.082 31.950 32.500 -0.781 0.000 0.716 366 K HN 0.537 nan 8.250 nan 0.000 0.444 367 Q N 0.136 119.819 119.800 -0.195 0.000 2.046 367 Q HA -0.153 4.186 4.340 -0.002 0.000 0.200 367 Q C 2.118 177.799 176.000 -0.531 0.000 0.975 367 Q CA 1.171 56.892 55.803 -0.136 0.000 0.836 367 Q CB -0.073 28.734 28.738 0.115 0.000 0.896 367 Q HN 0.213 nan 8.270 nan 0.000 0.428 368 L N 0.736 121.578 121.223 -0.635 0.000 2.027 368 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 368 L C 2.479 179.155 176.870 -0.323 0.000 1.074 368 L CA 2.427 56.843 54.840 -0.708 0.000 0.745 368 L CB -1.025 40.769 42.059 -0.443 0.000 0.898 368 L HN 0.360 nan 8.230 nan 0.000 0.433 369 T N -3.645 110.885 114.554 -0.040 0.000 2.803 369 T HA -0.227 4.122 4.350 -0.002 0.000 0.269 369 T C 1.726 176.242 174.700 -0.307 0.000 1.052 369 T CA 1.610 63.753 62.100 0.071 0.000 1.136 369 T CB -0.518 68.434 68.868 0.140 0.000 0.864 369 T HN 0.460 nan 8.240 nan 0.000 0.467 370 E N 1.371 121.341 120.200 -0.384 0.000 2.015 370 E HA 0.067 4.416 4.350 -0.002 0.000 0.191 370 E C 2.710 178.797 176.600 -0.855 0.000 0.991 370 E CA 0.980 57.083 56.400 -0.497 0.000 0.802 370 E CB -0.456 29.115 29.700 -0.216 0.000 0.759 370 E HN 0.615 nan 8.360 nan 0.000 0.447 371 A N 0.731 122.876 122.820 -1.125 0.000 1.892 371 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 371 A C 2.481 179.686 177.584 -0.633 0.000 1.188 371 A CA 1.691 53.124 52.037 -1.006 0.000 0.631 371 A CB -0.985 17.596 19.000 -0.698 0.000 0.822 371 A HN 0.161 nan 8.150 nan 0.000 0.447 372 V N -0.091 119.464 119.914 -0.598 0.000 2.252 372 V HA -0.393 3.726 4.120 -0.002 0.000 0.249 372 V C 2.709 178.492 176.094 -0.518 0.000 1.056 372 V CA 2.524 64.404 62.300 -0.700 0.000 1.022 372 V CB -1.051 30.420 31.823 -0.586 0.000 0.641 372 V HN 0.690 nan 8.190 nan 0.000 0.445 373 Q N -0.365 119.037 119.800 -0.663 0.000 2.061 373 Q HA -0.279 4.060 4.340 -0.002 0.000 0.204 373 Q C 2.449 178.144 176.000 -0.508 0.000 0.984 373 Q CA 1.990 57.270 55.803 -0.872 0.000 0.846 373 Q CB -0.342 27.101 28.738 -2.160 0.000 0.902 373 Q HN 0.554 nan 8.270 nan 0.000 0.421 374 K N 0.974 121.171 120.400 -0.337 0.000 2.009 374 K HA -0.201 4.118 4.320 -0.002 0.000 0.210 374 K C 2.007 178.516 176.600 -0.152 0.000 1.049 374 K CA 1.521 57.810 56.287 0.002 0.000 0.929 374 K CB -0.197 32.297 32.500 -0.011 0.000 0.714 374 K HN 0.165 nan 8.250 nan 0.000 0.440 375 I N 0.946 121.339 120.570 -0.294 0.000 2.179 375 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 375 I C 2.287 178.331 176.117 -0.122 0.000 1.088 375 I CA 1.648 62.746 61.300 -0.338 0.000 1.357 375 I CB -0.585 37.184 38.000 -0.384 0.000 1.051 375 I HN 0.216 nan 8.210 nan 0.000 0.409 376 T N -0.251 114.315 114.554 0.020 0.000 2.684 376 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 376 T C 1.932 176.451 174.700 -0.301 0.000 1.036 376 T CA 2.074 64.078 62.100 -0.161 0.000 1.148 376 T CB -0.621 68.054 68.868 -0.322 0.000 0.863 376 T HN 0.358 nan 8.240 nan 0.000 0.436 377 T N 2.194 116.694 114.554 -0.090 0.000 2.652 377 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 377 T C 1.980 176.678 174.700 -0.005 0.000 1.039 377 T CA 1.427 63.592 62.100 0.108 0.000 1.153 377 T CB -0.369 68.778 68.868 0.466 0.000 0.863 377 T HN 0.552 nan 8.240 nan 0.000 0.428 378 E N 0.850 120.974 120.200 -0.126 0.000 2.070 378 E HA -0.160 4.189 4.350 -0.002 0.000 0.197 378 E C 2.500 178.988 176.600 -0.187 0.000 1.004 378 E CA 1.356 57.584 56.400 -0.286 0.000 0.805 378 E CB -0.293 29.058 29.700 -0.581 0.000 0.744 378 E HN 0.332 nan 8.360 nan 0.000 0.451 379 S N 0.463 116.076 115.700 -0.146 0.000 2.374 379 S HA -0.193 4.276 4.470 -0.002 0.000 0.227 379 S C 1.992 176.472 174.600 -0.201 0.000 1.037 379 S CA 1.103 59.292 58.200 -0.018 0.000 1.024 379 S CB -0.235 62.938 63.200 -0.045 0.000 0.861 379 S HN 0.174 nan 8.310 nan 0.000 0.456 380 I N 0.709 121.059 120.570 -0.368 0.000 2.142 380 I HA -0.142 4.027 4.170 -0.002 0.000 0.240 380 I C 2.334 178.194 176.117 -0.427 0.000 1.078 380 I CA 1.098 62.060 61.300 -0.563 0.000 1.343 380 I CB -0.460 37.081 38.000 -0.766 0.000 1.046 380 I HN 0.176 nan 8.210 nan 0.000 0.405 381 V N 1.211 120.941 119.914 -0.307 0.000 2.287 381 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 381 V C 2.220 178.228 176.094 -0.144 0.000 1.053 381 V CA 2.127 64.333 62.300 -0.156 0.000 1.027 381 V CB -0.477 31.392 31.823 0.077 0.000 0.646 381 V HN 0.338 nan 8.190 nan 0.000 0.447 382 I N -1.833 118.504 120.570 -0.388 0.000 2.235 382 I HA -0.149 4.020 4.170 -0.002 0.000 0.241 382 I C 2.093 177.618 176.117 -0.986 0.000 1.085 382 I CA 1.528 62.352 61.300 -0.794 0.000 1.378 382 I CB -0.322 36.829 38.000 -1.415 0.000 1.076 382 I HN 0.341 nan 8.210 nan 0.000 0.415 383 W N 0.216 121.147 121.300 -0.614 0.000 2.998 383 W HA 0.411 5.070 4.660 -0.001 0.000 0.336 383 W C 1.381 177.266 176.519 -1.057 0.000 1.112 383 W CA 0.539 57.341 57.345 -0.905 0.000 1.682 383 W CB -0.128 28.650 29.460 -1.136 0.000 1.065 383 W HN 0.343 nan 8.180 nan 0.000 0.570 384 G N 2.449 110.647 108.800 -1.005 0.000 2.136 384 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.242 384 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.242 384 G C 0.103 174.913 174.900 -0.150 0.000 0.989 384 G CA 0.769 45.533 45.100 -0.560 0.000 0.682 384 G HN 0.344 nan 8.290 nan 0.000 0.522 385 K N -1.013 119.239 120.400 -0.246 0.000 2.551 385 K HA 0.686 5.005 4.320 -0.002 0.000 0.269 385 K C -0.250 176.204 176.600 -0.243 0.000 0.949 385 K CA -0.398 55.805 56.287 -0.140 0.000 0.849 385 K CB 1.151 33.690 32.500 0.064 0.000 1.411 385 K HN 0.505 nan 8.250 nan 0.000 0.432 386 T N -0.337 114.092 114.554 -0.207 0.000 2.897 386 T HA 0.441 4.790 4.350 -0.002 0.000 0.294 386 T C -2.168 172.406 174.700 -0.210 0.000 1.004 386 T CA -1.363 60.592 62.100 -0.242 0.000 1.106 386 T CB 0.680 69.433 68.868 -0.192 0.000 0.949 386 T HN 0.431 nan 8.240 nan 0.000 0.520 387 P HA 0.341 nan 4.420 nan 0.000 0.279 387 P C -0.786 176.268 177.300 -0.411 0.000 1.252 387 P CA -0.925 61.907 63.100 -0.446 0.000 0.811 387 P CB 0.700 31.974 31.700 -0.711 0.000 1.035 388 K N 2.196 122.387 120.400 -0.348 0.000 2.316 388 K HA 0.256 4.575 4.320 -0.002 0.000 0.289 388 K C -0.811 175.604 176.600 -0.308 0.000 1.070 388 K CA -0.385 55.765 56.287 -0.229 0.000 0.928 388 K CB -0.211 32.191 32.500 -0.164 0.000 1.039 388 K HN 0.255 nan 8.250 nan 0.000 0.480 389 F N 3.104 122.950 119.950 -0.173 0.000 2.399 389 F HA 0.201 4.727 4.527 -0.002 0.000 0.342 389 F C 0.840 176.506 175.800 -0.224 0.000 1.106 389 F CA -0.119 57.764 58.000 -0.194 0.000 1.196 389 F CB 1.022 39.912 39.000 -0.183 0.000 1.163 389 F HN 0.251 nan 8.300 nan 0.000 0.547 390 K N 4.800 125.187 120.400 -0.023 0.000 2.357 390 K HA 0.341 4.660 4.320 -0.002 0.000 0.251 390 K C -0.995 175.565 176.600 -0.066 0.000 1.069 390 K CA -0.286 55.964 56.287 -0.062 0.000 0.994 390 K CB 0.565 33.055 32.500 -0.017 0.000 1.411 390 K HN 0.499 nan 8.250 nan 0.000 0.450 391 L N 5.414 126.511 121.223 -0.210 0.000 2.385 391 L HA 0.154 4.493 4.340 -0.002 0.000 0.281 391 L C -1.667 175.189 176.870 -0.024 0.000 1.106 391 L CA -1.668 53.023 54.840 -0.249 0.000 0.856 391 L CB 0.199 41.858 42.059 -0.667 0.000 1.186 391 L HN 0.267 nan 8.230 nan 0.000 0.453 392 P HA 0.208 nan 4.420 nan 0.000 0.226 392 P C -0.454 176.930 177.300 0.140 0.000 1.783 392 P CA 0.381 63.551 63.100 0.117 0.000 0.980 392 P CB 0.348 32.148 31.700 0.167 0.000 1.967 393 I N -0.849 119.802 120.570 0.136 0.000 2.984 393 I HA 0.236 4.405 4.170 -0.002 0.000 0.303 393 I C -0.914 175.246 176.117 0.071 0.000 1.381 393 I CA -1.193 60.185 61.300 0.131 0.000 0.988 393 I CB 2.977 41.078 38.000 0.168 0.000 1.307 393 I HN -0.108 nan 8.210 nan 0.000 0.460 394 Q N 5.736 125.541 119.800 0.009 0.000 2.313 394 Q HA 0.100 4.439 4.340 -0.002 0.000 0.266 394 Q C 0.782 176.565 176.000 -0.362 0.000 0.989 394 Q CA 0.009 55.760 55.803 -0.086 0.000 0.890 394 Q CB 1.373 30.104 28.738 -0.011 0.000 1.200 394 Q HN 0.697 nan 8.270 nan 0.000 0.396 395 K N 3.422 123.428 120.400 -0.656 0.000 2.071 395 K HA -0.321 3.998 4.320 -0.002 0.000 0.217 395 K C 1.039 177.254 176.600 -0.643 0.000 1.054 395 K CA 2.580 58.136 56.287 -1.218 0.000 0.937 395 K CB 0.139 32.346 32.500 -0.488 0.000 0.719 395 K HN 0.699 nan 8.250 nan 0.000 0.454 396 E N -0.341 119.726 120.200 -0.220 0.000 2.106 396 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 396 E C 1.976 178.581 176.600 0.008 0.000 0.984 396 E CA 1.797 58.193 56.400 -0.006 0.000 0.806 396 E CB -0.293 29.483 29.700 0.126 0.000 0.750 396 E HN 0.419 nan 8.360 nan 0.000 0.458 397 T N 0.570 115.148 114.554 0.040 0.000 2.708 397 T HA -0.190 4.159 4.350 -0.002 0.000 0.266 397 T C 1.352 176.184 174.700 0.220 0.000 1.037 397 T CA 1.164 63.390 62.100 0.211 0.000 1.146 397 T CB -0.448 68.550 68.868 0.217 0.000 0.865 397 T HN 0.380 nan 8.240 nan 0.000 0.435 398 W N 2.151 123.369 121.300 -0.137 0.000 2.332 398 W HA -0.170 4.489 4.660 -0.002 0.000 0.321 398 W C 2.003 178.459 176.519 -0.106 0.000 1.219 398 W CA 1.588 58.840 57.345 -0.155 0.000 1.277 398 W CB -0.370 28.905 29.460 -0.308 0.000 1.161 398 W HN 0.368 nan 8.180 nan 0.000 0.476 399 E N -0.438 119.599 120.200 -0.272 0.000 2.130 399 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 399 E C 2.042 178.178 176.600 -0.774 0.000 0.998 399 E CA 2.593 58.611 56.400 -0.636 0.000 0.806 399 E CB -0.434 28.458 29.700 -1.347 0.000 0.738 399 E HN 0.187 nan 8.360 nan 0.000 0.459 400 T N -0.584 113.689 114.554 -0.469 0.000 2.737 400 T HA -0.131 4.218 4.350 -0.002 0.000 0.265 400 T C 1.258 175.539 174.700 -0.698 0.000 1.038 400 T CA 1.359 63.182 62.100 -0.461 0.000 1.144 400 T CB -0.251 68.280 68.868 -0.561 0.000 0.866 400 T HN 0.350 nan 8.240 nan 0.000 0.434 401 W N 0.796 121.986 121.300 -0.185 0.000 2.580 401 W HA 0.176 4.835 4.660 -0.002 0.000 0.287 401 W C 2.329 178.638 176.519 -0.351 0.000 1.175 401 W CA -0.444 56.789 57.345 -0.186 0.000 1.409 401 W CB -0.627 28.843 29.460 0.016 0.000 1.101 401 W HN 0.294 nan 8.180 nan 0.000 0.558 402 W N 2.447 123.410 121.300 -0.562 0.000 2.255 402 W HA -0.364 4.295 4.660 -0.002 0.000 0.318 402 W C 1.550 177.873 176.519 -0.326 0.000 1.277 402 W CA 2.816 59.708 57.345 -0.756 0.000 1.286 402 W CB -2.153 26.285 29.460 -1.704 0.000 1.132 402 W HN 0.021 nan 8.180 nan 0.000 0.504 403 T N -0.598 113.217 114.554 -1.232 0.000 2.803 403 T HA -0.245 4.104 4.350 -0.002 0.000 0.269 403 T C 1.442 175.862 174.700 -0.466 0.000 1.052 403 T CA 1.915 63.406 62.100 -1.016 0.000 1.136 403 T CB -0.657 67.516 68.868 -1.159 0.000 0.864 403 T HN 0.121 nan 8.240 nan 0.000 0.467 404 E N 0.767 120.657 120.200 -0.516 0.000 2.153 404 E HA -0.053 4.296 4.350 -0.002 0.000 0.194 404 E C 1.247 177.439 176.600 -0.681 0.000 0.988 404 E CA 1.211 57.234 56.400 -0.629 0.000 0.811 404 E CB -0.271 28.884 29.700 -0.908 0.000 0.746 404 E HN 0.865 nan 8.360 nan 0.000 0.466 405 Y N -2.837 117.449 120.300 -0.024 0.000 2.483 405 Y HA 0.167 4.716 4.550 -0.002 0.000 0.258 405 Y C 0.603 176.510 175.900 0.012 0.000 1.083 405 Y CA -0.870 57.225 58.100 -0.007 0.000 1.283 405 Y CB -0.249 38.204 38.460 -0.012 0.000 1.178 405 Y HN 0.002 nan 8.280 nan 0.000 0.515 406 W N 3.688 124.950 121.300 -0.064 0.000 2.257 406 W HA -0.009 4.649 4.660 -0.002 0.000 0.337 406 W C 0.263 176.755 176.519 -0.045 0.000 1.321 406 W CA 1.008 58.329 57.345 -0.040 0.000 1.267 406 W CB 0.939 30.382 29.460 -0.028 0.000 1.187 406 W HN 0.208 nan 8.180 nan 0.000 0.565 407 Q N 3.228 122.747 119.800 -0.469 0.000 2.143 407 Q HA 0.164 4.503 4.340 -0.002 0.000 0.242 407 Q C 0.541 176.369 176.000 -0.286 0.000 0.790 407 Q CA 0.054 55.734 55.803 -0.204 0.000 0.954 407 Q CB 0.752 29.500 28.738 0.016 0.000 1.155 407 Q HN 0.483 nan 8.270 nan 0.000 0.474 408 A N 0.757 123.129 122.820 -0.748 0.000 2.296 408 A HA 0.331 4.650 4.320 -0.002 0.000 0.264 408 A C 1.285 178.689 177.584 -0.300 0.000 1.097 408 A CA 0.529 52.107 52.037 -0.765 0.000 0.811 408 A CB 0.324 18.277 19.000 -1.745 0.000 1.072 408 A HN 0.245 nan 8.150 nan 0.000 0.495 409 T N -2.122 112.177 114.554 -0.425 0.000 3.051 409 T HA 0.103 4.452 4.350 -0.002 0.000 0.255 409 T C 0.578 175.336 174.700 0.097 0.000 1.085 409 T CA 0.252 62.301 62.100 -0.085 0.000 1.109 409 T CB -0.260 68.581 68.868 -0.045 0.000 0.921 409 T HN 0.694 nan 8.240 nan 0.000 0.488 410 W N 0.921 122.433 121.300 0.353 0.000 2.485 410 W HA 0.758 5.417 4.660 -0.002 0.000 0.364 410 W C -1.054 175.714 176.519 0.414 0.000 1.171 410 W CA -1.717 55.819 57.345 0.318 0.000 1.304 410 W CB 0.566 30.208 29.460 0.304 0.000 1.335 410 W HN -0.091 nan 8.180 nan 0.000 0.643 411 I N 2.890 123.825 120.570 0.608 0.000 2.478 411 I HA 0.219 4.388 4.170 -0.002 0.000 0.287 411 I C -2.028 174.138 176.117 0.081 0.000 1.042 411 I CA -2.303 59.146 61.300 0.248 0.000 1.067 411 I CB 2.048 39.936 38.000 -0.188 0.000 1.233 411 I HN -0.015 nan 8.210 nan 0.000 0.431 412 P HA 0.182 nan 4.420 nan 0.000 0.274 412 P C -0.720 176.384 177.300 -0.327 0.000 1.256 412 P CA -0.372 62.740 63.100 0.020 0.000 0.795 412 P CB 0.924 32.825 31.700 0.334 0.000 1.038 413 E N 0.262 120.339 120.200 -0.206 0.000 2.331 413 E HA 0.239 4.588 4.350 -0.002 0.000 0.272 413 E C -0.729 175.749 176.600 -0.203 0.000 1.036 413 E CA 0.175 56.375 56.400 -0.333 0.000 0.864 413 E CB 0.573 30.165 29.700 -0.180 0.000 1.035 413 E HN 0.433 nan 8.360 nan 0.000 0.408 414 W N 1.289 122.444 121.300 -0.242 0.000 3.127 414 W HA 0.461 5.120 4.660 -0.002 0.000 0.330 414 W C -0.911 175.266 176.519 -0.569 0.000 1.187 414 W CA -1.160 55.928 57.345 -0.429 0.000 1.198 414 W CB 0.153 29.214 29.460 -0.666 0.000 1.408 414 W HN 0.366 nan 8.180 nan 0.000 0.529 415 E N 1.341 121.343 120.200 -0.330 0.000 2.266 415 E HA 0.662 5.011 4.350 -0.002 0.000 0.268 415 E C -1.753 174.506 176.600 -0.569 0.000 0.879 415 E CA -1.011 55.164 56.400 -0.376 0.000 0.762 415 E CB 2.015 31.641 29.700 -0.123 0.000 1.199 415 E HN 0.279 nan 8.360 nan 0.000 0.422 416 F N 1.970 121.910 119.950 -0.016 0.000 2.405 416 F HA 0.440 4.966 4.527 -0.001 0.000 0.355 416 F C 0.061 175.857 175.800 -0.006 0.000 1.121 416 F CA -0.772 57.195 58.000 -0.055 0.000 1.112 416 F CB 1.527 40.493 39.000 -0.057 0.000 1.126 416 F HN 0.271 nan 8.300 nan 0.000 0.481 417 V N 3.599 123.589 119.914 0.126 0.000 3.046 417 V HA 0.481 4.600 4.120 -0.002 0.000 0.316 417 V C -0.816 175.340 176.094 0.102 0.000 1.104 417 V CA -0.869 61.491 62.300 0.100 0.000 1.006 417 V CB 2.361 34.225 31.823 0.068 0.000 1.058 417 V HN 0.687 nan 8.190 nan 0.000 0.440 418 N N 2.142 120.896 118.700 0.091 0.000 2.501 418 N HA 0.294 5.033 4.740 -0.002 0.000 0.245 418 N C -0.654 174.898 175.510 0.071 0.000 0.974 418 N CA -0.224 52.872 53.050 0.076 0.000 0.941 418 N CB 1.379 39.906 38.487 0.066 0.000 1.122 418 N HN 0.712 nan 8.380 nan 0.000 0.507 419 T N 3.316 117.909 114.554 0.065 0.000 2.758 419 T HA 0.085 4.434 4.350 -0.002 0.000 0.281 419 T C -2.156 172.558 174.700 0.025 0.000 0.963 419 T CA -0.566 61.568 62.100 0.057 0.000 1.201 419 T CB -0.081 68.815 68.868 0.047 0.000 0.906 419 T HN 0.228 nan 8.240 nan 0.000 0.528 420 P HA 0.157 nan 4.420 nan 0.000 0.263 420 P C -1.819 175.413 177.300 -0.113 0.000 1.195 420 P CA -1.410 61.680 63.100 -0.017 0.000 0.762 420 P CB 0.185 31.901 31.700 0.028 0.000 0.799 421 P HA -0.168 nan 4.420 nan 0.000 0.218 421 P C 1.318 178.407 177.300 -0.353 0.000 1.146 421 P CA 1.217 64.203 63.100 -0.190 0.000 0.820 421 P CB -0.066 31.546 31.700 -0.147 0.000 0.778 422 L N -1.354 119.557 121.223 -0.520 0.000 2.027 422 L HA -0.114 4.225 4.340 -0.002 0.000 0.206 422 L C 2.454 178.421 176.870 -1.506 0.000 1.074 422 L CA 1.158 55.338 54.840 -1.100 0.000 0.745 422 L CB -1.097 40.226 42.059 -1.228 0.000 0.898 422 L HN -0.111 nan 8.230 nan 0.000 0.433 423 V N 0.167 119.580 119.914 -0.835 0.000 2.490 423 V HA -0.290 3.829 4.120 -0.002 0.000 0.250 423 V C 2.693 178.660 176.094 -0.210 0.000 1.061 423 V CA 1.743 63.824 62.300 -0.366 0.000 1.064 423 V CB -0.371 31.530 31.823 0.129 0.000 0.670 423 V HN 0.409 nan 8.190 nan 0.000 0.461 424 K N -0.473 119.801 120.400 -0.210 0.000 2.026 424 K HA -0.198 4.122 4.320 -0.002 0.000 0.208 424 K C 2.170 178.681 176.600 -0.148 0.000 1.048 424 K CA 2.153 58.373 56.287 -0.111 0.000 0.929 424 K CB -0.395 32.028 32.500 -0.128 0.000 0.713 424 K HN 0.486 nan 8.250 nan 0.000 0.439 425 L N 0.364 121.398 121.223 -0.314 0.000 2.046 425 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 425 L C 2.215 178.986 176.870 -0.166 0.000 1.077 425 L CA 1.400 56.074 54.840 -0.276 0.000 0.747 425 L CB -0.355 41.467 42.059 -0.395 0.000 0.896 425 L HN 0.295 nan 8.230 nan 0.000 0.432 426 W N -1.216 119.879 121.300 -0.341 0.000 2.402 426 W HA -0.136 4.523 4.660 -0.002 0.000 0.286 426 W C 1.422 177.674 176.519 -0.445 0.000 1.221 426 W CA 0.458 57.473 57.345 -0.550 0.000 1.257 426 W CB -1.001 27.712 29.460 -1.245 0.000 1.120 426 W HN 0.187 nan 8.180 nan 0.000 0.551 427 Y N 0.914 121.222 120.300 0.014 0.000 2.718 427 Y HA 0.252 4.801 4.550 -0.002 0.000 0.322 427 Y C 1.040 176.957 175.900 0.028 0.000 1.122 427 Y CA -0.072 58.060 58.100 0.054 0.000 1.348 427 Y CB -0.956 37.540 38.460 0.060 0.000 1.174 427 Y HN 0.042 nan 8.280 nan 0.000 0.523 428 Q N 0.000 119.874 119.800 0.124 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 428 Q CA 0.000 55.843 55.803 0.066 0.000 1.022 428 Q CB 0.000 28.782 28.738 0.073 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481