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 1dtt_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWXXXLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TTPXXXXXXX XXXXXXGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQLEKE 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 0.000 176.158 176.117 0.068 0.000 1.063 5 I CA 0.000 61.342 61.300 0.070 0.000 1.566 5 I CB 0.000 38.046 38.000 0.076 0.000 1.214 6 E N 0.429 120.669 120.200 0.067 0.000 3.055 6 E HA 0.645 4.998 4.350 0.005 0.000 0.224 6 E C -0.710 175.938 176.600 0.081 0.000 0.662 6 E CA -0.409 56.031 56.400 0.066 0.000 1.557 6 E CB 1.700 31.433 29.700 0.055 0.000 1.888 6 E HN 0.454 nan 8.360 nan 0.000 0.399 7 T N 0.415 115.017 114.554 0.080 0.000 3.933 7 T HA 0.220 4.573 4.350 0.005 0.000 0.379 7 T C -1.397 173.356 174.700 0.090 0.000 1.232 7 T CA -0.539 61.619 62.100 0.096 0.000 1.122 7 T CB 0.918 69.850 68.868 0.107 0.000 1.239 7 T HN 0.646 nan 8.240 nan 0.000 0.475 8 V N 4.525 124.497 119.914 0.097 0.000 2.686 8 V HA 0.726 4.849 4.120 0.005 0.000 0.295 8 V C -2.015 174.134 176.094 0.092 0.000 1.055 8 V CA -1.589 60.765 62.300 0.089 0.000 1.050 8 V CB 0.366 32.246 31.823 0.095 0.000 0.984 8 V HN 0.737 nan 8.190 nan 0.000 0.482 9 P HA 0.271 nan 4.420 nan 0.000 0.271 9 P C -0.571 176.750 177.300 0.034 0.000 1.226 9 P CA 0.097 63.235 63.100 0.063 0.000 0.765 9 P CB 1.230 32.963 31.700 0.054 0.000 0.835 10 V N 4.366 124.292 119.914 0.021 0.000 2.919 10 V HA 0.553 4.676 4.120 0.005 0.000 0.316 10 V C 0.423 176.508 176.094 -0.015 0.000 1.077 10 V CA -0.571 61.678 62.300 -0.085 0.000 0.977 10 V CB 2.152 33.863 31.823 -0.188 0.000 1.039 10 V HN 0.537 nan 8.190 nan 0.000 0.441 11 K N 1.388 121.756 120.400 -0.055 0.000 2.522 11 K HA 0.677 5.000 4.320 0.005 0.000 0.275 11 K C -1.593 175.074 176.600 0.112 0.000 1.006 11 K CA -0.876 55.477 56.287 0.111 0.000 0.890 11 K CB 2.458 34.989 32.500 0.052 0.000 1.475 11 K HN 0.398 nan 8.250 nan 0.000 0.441 12 L N 1.528 122.838 121.223 0.145 0.000 2.416 12 L HA 0.385 4.727 4.340 0.005 0.000 0.262 12 L C 0.136 177.006 176.870 -0.001 0.000 1.093 12 L CA -0.697 54.178 54.840 0.059 0.000 0.801 12 L CB 0.687 42.700 42.059 -0.077 0.000 1.191 12 L HN 0.373 nan 8.230 nan 0.000 0.459 13 K N 2.249 122.637 120.400 -0.020 0.000 2.436 13 K HA 0.117 4.439 4.320 0.005 0.000 0.275 13 K C -2.186 174.404 176.600 -0.017 0.000 0.999 13 K CA -1.360 54.911 56.287 -0.027 0.000 0.980 13 K CB 0.019 32.503 32.500 -0.026 0.000 0.919 13 K HN 0.326 nan 8.250 nan 0.000 0.484 14 P HA -0.166 nan 4.420 nan 0.000 0.263 14 P C 0.680 177.980 177.300 -0.000 0.000 1.175 14 P CA 0.927 64.028 63.100 0.001 0.000 0.761 14 P CB 0.654 32.356 31.700 0.004 0.000 0.794 15 G N 1.968 110.771 108.800 0.005 0.000 2.363 15 G HA2 -0.241 3.722 3.960 0.005 0.000 0.238 15 G HA3 -0.241 3.722 3.960 0.005 0.000 0.238 15 G C 0.425 175.323 174.900 -0.002 0.000 1.062 15 G CA 0.094 45.197 45.100 0.006 0.000 0.629 15 G HN 0.481 nan 8.290 nan 0.000 0.514 16 M N 0.883 120.471 119.600 -0.020 0.000 2.207 16 M HA 0.569 5.052 4.480 0.005 0.000 0.311 16 M C 0.110 176.365 176.300 -0.076 0.000 1.127 16 M CA 0.295 55.569 55.300 -0.044 0.000 1.181 16 M CB 0.581 33.145 32.600 -0.061 0.000 1.409 16 M HN 0.346 nan 8.290 nan 0.000 0.461 17 D N -0.688 119.652 120.400 -0.100 0.000 2.552 17 D HA 0.546 5.188 4.640 0.005 0.000 0.239 17 D C -0.395 175.726 176.300 -0.299 0.000 1.139 17 D CA -0.209 53.708 54.000 -0.138 0.000 0.914 17 D CB 1.523 42.352 40.800 0.049 0.000 1.461 17 D HN 0.720 nan 8.370 nan 0.000 0.462 18 G N 1.485 109.910 108.800 -0.624 0.000 2.391 18 G HA2 0.264 4.227 3.960 0.005 0.000 0.234 18 G HA3 0.264 4.227 3.960 0.005 0.000 0.234 18 G C -2.104 172.660 174.900 -0.226 0.000 1.284 18 G CA -0.699 43.877 45.100 -0.874 0.000 0.873 18 G HN 0.422 nan 8.290 nan 0.000 0.549 19 P HA 0.172 nan 4.420 nan 0.000 0.269 19 P C -0.622 176.795 177.300 0.195 0.000 1.209 19 P CA 0.047 63.184 63.100 0.062 0.000 0.776 19 P CB 0.994 32.731 31.700 0.061 0.000 0.876 20 K N 1.545 122.046 120.400 0.169 0.000 3.206 20 K HA 0.292 4.615 4.320 0.005 0.000 0.180 20 K C -0.591 176.070 176.600 0.102 0.000 1.088 20 K CA -0.512 55.871 56.287 0.161 0.000 0.872 20 K CB 0.908 33.495 32.500 0.145 0.000 0.976 20 K HN 0.204 nan 8.250 nan 0.000 0.564 21 V N 1.618 121.590 119.914 0.097 0.000 2.530 21 V HA 0.136 4.259 4.120 0.005 0.000 0.282 21 V C 0.526 176.655 176.094 0.057 0.000 1.048 21 V CA -0.561 61.791 62.300 0.088 0.000 0.997 21 V CB 0.896 32.779 31.823 0.100 0.000 0.987 21 V HN 0.344 nan 8.190 nan 0.000 0.477 22 K N 2.788 123.231 120.400 0.071 0.000 2.350 22 K HA 0.215 4.537 4.320 0.005 0.000 0.279 22 K C 0.006 176.587 176.600 -0.033 0.000 1.027 22 K CA -0.317 55.993 56.287 0.039 0.000 0.969 22 K CB 0.530 33.076 32.500 0.076 0.000 0.954 22 K HN 0.621 nan 8.250 nan 0.000 0.474 23 Q N 3.633 123.360 119.800 -0.121 0.000 2.304 23 Q HA 0.054 4.397 4.340 0.005 0.000 0.260 23 Q C -1.055 174.822 176.000 -0.205 0.000 0.965 23 Q CA -0.179 55.431 55.803 -0.322 0.000 0.898 23 Q CB 0.546 29.153 28.738 -0.219 0.000 1.196 23 Q HN 0.344 nan 8.270 nan 0.000 0.402 24 W N 4.615 125.903 121.300 -0.020 0.000 2.237 24 W HA 0.380 5.043 4.660 0.005 0.000 0.335 24 W C -2.086 174.393 176.519 -0.067 0.000 1.230 24 W CA -2.547 54.767 57.345 -0.052 0.000 1.253 24 W CB -0.765 28.644 29.460 -0.086 0.000 1.129 24 W HN 0.542 nan 8.180 nan 0.000 0.590 25 P HA 0.210 nan 4.420 nan 0.000 0.267 25 P C -0.522 176.800 177.300 0.037 0.000 1.205 25 P CA 0.293 63.418 63.100 0.042 0.000 0.765 25 P CB 1.030 32.738 31.700 0.014 0.000 0.828 26 L N 2.319 123.541 121.223 -0.002 0.000 2.332 26 L HA 0.477 4.820 4.340 0.005 0.000 0.269 26 L C 1.414 178.257 176.870 -0.045 0.000 1.016 26 L CA -0.727 54.102 54.840 -0.018 0.000 0.809 26 L CB 1.271 43.308 42.059 -0.036 0.000 1.280 26 L HN 0.371 nan 8.230 nan 0.000 0.447 27 T N -3.460 111.059 114.554 -0.058 0.000 2.828 27 T HA 0.107 4.460 4.350 0.005 0.000 0.290 27 T C 0.816 175.468 174.700 -0.080 0.000 1.019 27 T CA -0.403 61.664 62.100 -0.055 0.000 1.031 27 T CB 1.313 70.158 68.868 -0.038 0.000 1.001 27 T HN 0.767 nan 8.240 nan 0.000 0.531 28 E N 0.595 120.759 120.200 -0.061 0.000 2.012 28 E HA -0.276 4.077 4.350 0.005 0.000 0.197 28 E C 1.989 178.519 176.600 -0.118 0.000 1.007 28 E CA 1.684 58.042 56.400 -0.071 0.000 0.816 28 E CB -0.306 29.369 29.700 -0.041 0.000 0.762 28 E HN 0.915 nan 8.360 nan 0.000 0.451 29 E N 0.483 120.625 120.200 -0.097 0.000 2.196 29 E HA -0.381 3.972 4.350 0.005 0.000 0.222 29 E C 1.979 178.339 176.600 -0.401 0.000 1.072 29 E CA 2.464 58.783 56.400 -0.135 0.000 0.902 29 E CB -0.125 29.569 29.700 -0.010 0.000 0.780 29 E HN 0.236 nan 8.360 nan 0.000 0.467 30 K N 0.011 120.130 120.400 -0.470 0.000 2.025 30 K HA -0.087 4.236 4.320 0.005 0.000 0.207 30 K C 2.411 178.757 176.600 -0.424 0.000 1.049 30 K CA 1.520 57.401 56.287 -0.677 0.000 0.933 30 K CB -0.217 32.021 32.500 -0.437 0.000 0.714 30 K HN 0.277 nan 8.250 nan 0.000 0.438 31 I N 1.722 122.144 120.570 -0.246 0.000 2.091 31 I HA -0.380 3.793 4.170 0.005 0.000 0.239 31 I C 2.308 178.333 176.117 -0.153 0.000 1.061 31 I CA 1.631 62.836 61.300 -0.158 0.000 1.317 31 I CB -0.339 37.599 38.000 -0.103 0.000 1.031 31 I HN 0.206 nan 8.210 nan 0.000 0.401 32 K N 0.752 121.059 120.400 -0.155 0.000 2.020 32 K HA -0.227 4.095 4.320 0.005 0.000 0.212 32 K C 2.264 178.777 176.600 -0.144 0.000 1.050 32 K CA 1.721 57.937 56.287 -0.118 0.000 0.929 32 K CB -0.430 32.015 32.500 -0.092 0.000 0.714 32 K HN 0.354 nan 8.250 nan 0.000 0.443 33 A N 1.835 124.499 122.820 -0.261 0.000 1.881 33 A HA -0.246 4.076 4.320 0.005 0.000 0.219 33 A C 2.223 179.707 177.584 -0.167 0.000 1.215 33 A CA 1.771 53.640 52.037 -0.279 0.000 0.648 33 A CB -1.023 17.523 19.000 -0.757 0.000 0.832 33 A HN 0.233 nan 8.150 nan 0.000 0.455 34 L N -0.835 120.273 121.223 -0.192 0.000 1.989 34 L HA -0.212 4.130 4.340 0.005 0.000 0.211 34 L C 2.622 179.463 176.870 -0.048 0.000 1.071 34 L CA 1.561 56.339 54.840 -0.103 0.000 0.749 34 L CB -0.593 41.413 42.059 -0.088 0.000 0.890 34 L HN 0.300 nan 8.230 nan 0.000 0.431 35 V N -0.039 119.853 119.914 -0.037 0.000 2.278 35 V HA -0.382 3.741 4.120 0.005 0.000 0.251 35 V C 2.506 178.593 176.094 -0.012 0.000 1.062 35 V CA 2.286 64.588 62.300 0.003 0.000 1.038 35 V CB -0.507 31.312 31.823 -0.007 0.000 0.646 35 V HN 0.546 nan 8.190 nan 0.000 0.447 36 E N -0.210 119.971 120.200 -0.031 0.000 2.031 36 E HA -0.225 4.128 4.350 0.005 0.000 0.193 36 E C 2.242 178.818 176.600 -0.039 0.000 0.994 36 E CA 1.803 58.188 56.400 -0.026 0.000 0.800 36 E CB -0.179 29.512 29.700 -0.016 0.000 0.752 36 E HN 0.611 nan 8.360 nan 0.000 0.447 37 I N 0.601 121.144 120.570 -0.046 0.000 2.208 37 I HA -0.347 3.826 4.170 0.005 0.000 0.245 37 I C 2.537 178.580 176.117 -0.123 0.000 1.097 37 I CA 0.888 62.149 61.300 -0.065 0.000 1.363 37 I CB -0.257 37.711 38.000 -0.052 0.000 1.051 37 I HN 0.359 nan 8.210 nan 0.000 0.413 38 C N 0.144 119.362 119.300 -0.137 0.000 2.446 38 C HA -0.092 4.371 4.460 0.005 0.000 0.279 38 C C 2.949 177.769 174.990 -0.284 0.000 1.366 38 C CA 1.159 60.011 59.018 -0.278 0.000 1.763 38 C CB -1.043 26.511 27.740 -0.310 0.000 1.929 38 C HN 0.521 nan 8.230 nan 0.000 0.509 39 T N 0.332 114.816 114.554 -0.116 0.000 2.777 39 T HA -0.186 4.167 4.350 0.005 0.000 0.266 39 T C 1.766 176.413 174.700 -0.087 0.000 1.040 39 T CA 1.460 63.526 62.100 -0.056 0.000 1.141 39 T CB -0.286 68.576 68.868 -0.009 0.000 0.868 39 T HN 0.678 nan 8.240 nan 0.000 0.444 40 E N 0.882 121.027 120.200 -0.092 0.000 2.058 40 E HA -0.146 4.207 4.350 0.005 0.000 0.194 40 E C 2.199 178.719 176.600 -0.134 0.000 0.997 40 E CA 1.116 57.462 56.400 -0.090 0.000 0.801 40 E CB -0.183 29.471 29.700 -0.076 0.000 0.746 40 E HN 0.464 nan 8.360 nan 0.000 0.450 41 M N 0.349 119.830 119.600 -0.199 0.000 2.213 41 M HA -0.171 4.312 4.480 0.005 0.000 0.263 41 M C 2.362 178.509 176.300 -0.256 0.000 1.062 41 M CA 1.443 56.577 55.300 -0.277 0.000 1.105 41 M CB -0.257 32.116 32.600 -0.379 0.000 1.385 41 M HN 0.184 nan 8.290 nan 0.000 0.417 42 E N 0.680 120.741 120.200 -0.232 0.000 2.047 42 E HA -0.189 4.163 4.350 0.005 0.000 0.191 42 E C 1.882 178.431 176.600 -0.086 0.000 0.987 42 E CA 0.970 57.279 56.400 -0.151 0.000 0.799 42 E CB 0.233 29.895 29.700 -0.065 0.000 0.752 42 E HN 0.263 nan 8.360 nan 0.000 0.449 43 K N 0.849 121.205 120.400 -0.073 0.000 2.074 43 K HA -0.191 4.131 4.320 0.005 0.000 0.209 43 K C 1.879 178.448 176.600 -0.052 0.000 1.048 43 K CA 1.539 57.797 56.287 -0.048 0.000 0.926 43 K CB -0.363 32.111 32.500 -0.043 0.000 0.713 43 K HN 0.367 nan 8.250 nan 0.000 0.444 44 E N -0.386 119.769 120.200 -0.075 0.000 2.409 44 E HA -0.037 4.316 4.350 0.005 0.000 0.198 44 E C 0.824 177.389 176.600 -0.057 0.000 1.024 44 E CA 0.470 56.831 56.400 -0.066 0.000 0.861 44 E CB -0.063 29.582 29.700 -0.091 0.000 0.788 44 E HN 0.523 nan 8.360 nan 0.000 0.521 45 G N 1.751 110.511 108.800 -0.067 0.000 2.136 45 G HA2 -0.337 3.626 3.960 0.005 0.000 0.242 45 G HA3 -0.337 3.626 3.960 0.005 0.000 0.242 45 G C 0.741 175.608 174.900 -0.054 0.000 0.989 45 G CA 0.646 45.718 45.100 -0.045 0.000 0.682 45 G HN 0.267 nan 8.290 nan 0.000 0.522 46 K N -0.446 119.880 120.400 -0.123 0.000 2.305 46 K HA 0.338 4.661 4.320 0.005 0.000 0.199 46 K C 1.345 177.830 176.600 -0.193 0.000 1.047 46 K CA 1.356 57.553 56.287 -0.149 0.000 0.976 46 K CB 0.208 32.509 32.500 -0.332 0.000 0.765 46 K HN 0.823 nan 8.250 nan 0.000 0.474 47 I N -3.751 116.685 120.570 -0.224 0.000 3.102 47 I HA 0.412 4.584 4.170 0.005 0.000 0.310 47 I C -1.259 174.821 176.117 -0.063 0.000 1.246 47 I CA -1.068 60.107 61.300 -0.208 0.000 0.979 47 I CB 2.606 40.359 38.000 -0.410 0.000 1.267 47 I HN -0.333 nan 8.210 nan 0.000 0.451 48 S N 1.350 117.082 115.700 0.052 0.000 2.540 48 S HA 0.460 4.933 4.470 0.005 0.000 0.275 48 S C -0.876 173.818 174.600 0.156 0.000 1.123 48 S CA -1.005 57.261 58.200 0.109 0.000 0.907 48 S CB 1.977 65.198 63.200 0.036 0.000 1.081 48 S HN 0.531 nan 8.310 nan 0.000 0.476 49 K N 1.924 122.358 120.400 0.058 0.000 2.355 49 K HA 0.389 4.712 4.320 0.005 0.000 0.270 49 K C -0.002 176.493 176.600 -0.175 0.000 1.003 49 K CA 0.071 56.202 56.287 -0.260 0.000 0.957 49 K CB 0.191 32.490 32.500 -0.335 0.000 0.939 49 K HN 0.620 nan 8.250 nan 0.000 0.482 50 I N -2.374 118.060 120.570 -0.227 0.000 3.108 50 I HA 0.584 4.757 4.170 0.005 0.000 0.312 50 I C 0.285 176.311 176.117 -0.153 0.000 1.095 50 I CA -1.232 59.978 61.300 -0.149 0.000 1.000 50 I CB 1.847 39.776 38.000 -0.118 0.000 1.229 50 I HN 0.551 nan 8.210 nan 0.000 0.454 51 G N 0.925 109.655 108.800 -0.115 0.000 2.537 51 G HA2 0.527 4.489 3.960 0.005 0.000 0.297 51 G HA3 0.527 4.489 3.960 0.005 0.000 0.297 51 G C -1.845 172.990 174.900 -0.109 0.000 1.310 51 G CA -1.163 43.872 45.100 -0.108 0.000 1.027 51 G HN 0.611 nan 8.290 nan 0.000 0.505 52 P HA 0.042 nan 4.420 nan 0.000 0.231 52 P C 0.709 177.947 177.300 -0.104 0.000 1.168 52 P CA 0.687 63.727 63.100 -0.100 0.000 0.779 52 P CB 0.378 32.026 31.700 -0.087 0.000 0.844 53 E N 0.186 120.330 120.200 -0.094 0.000 2.267 53 E HA -0.132 4.221 4.350 0.005 0.000 0.197 53 E C 1.140 177.665 176.600 -0.125 0.000 0.998 53 E CA 0.601 56.945 56.400 -0.094 0.000 0.830 53 E CB -0.921 28.735 29.700 -0.073 0.000 0.751 53 E HN 0.228 nan 8.360 nan 0.000 0.491 54 N N 1.119 119.742 118.700 -0.128 0.000 2.420 54 N HA 0.046 4.788 4.740 0.005 0.000 0.249 54 N C -1.896 173.483 175.510 -0.218 0.000 1.033 54 N CA -1.655 51.300 53.050 -0.158 0.000 0.944 54 N CB 1.074 39.509 38.487 -0.086 0.000 1.113 54 N HN -0.077 nan 8.380 nan 0.000 0.502 55 P HA 0.071 nan 4.420 nan 0.000 0.257 55 P C -0.369 176.715 177.300 -0.360 0.000 1.241 55 P CA 0.136 63.007 63.100 -0.381 0.000 0.816 55 P CB 0.236 31.677 31.700 -0.431 0.000 1.150 56 Y N 0.966 121.275 120.300 0.015 0.000 2.299 56 Y HA 0.440 4.993 4.550 0.004 0.000 0.335 56 Y C 1.222 177.139 175.900 0.029 0.000 1.287 56 Y CA -0.352 57.772 58.100 0.040 0.000 1.424 56 Y CB 0.317 38.827 38.460 0.083 0.000 1.326 56 Y HN -0.066 nan 8.280 nan 0.000 0.567 57 N N -0.839 118.007 118.700 0.242 0.000 2.710 57 N HA 0.252 4.995 4.740 0.005 0.000 0.257 57 N C -1.996 173.581 175.510 0.112 0.000 1.140 57 N CA -0.290 52.845 53.050 0.140 0.000 0.953 57 N CB 1.722 40.249 38.487 0.067 0.000 1.664 57 N HN 0.642 nan 8.380 nan 0.000 0.497 58 T N 2.157 116.762 114.554 0.086 0.000 2.900 58 T HA 0.550 4.902 4.350 0.005 0.000 0.295 58 T C -2.827 171.817 174.700 -0.093 0.000 1.044 58 T CA -0.956 61.143 62.100 -0.002 0.000 0.995 58 T CB 2.281 71.109 68.868 -0.067 0.000 1.072 58 T HN 0.292 nan 8.240 nan 0.000 0.473 59 P HA 0.464 nan 4.420 nan 0.000 0.278 59 P C -1.038 176.072 177.300 -0.318 0.000 1.238 59 P CA -0.537 62.299 63.100 -0.440 0.000 0.794 59 P CB 0.774 32.047 31.700 -0.712 0.000 0.955 60 V N 0.967 120.685 119.914 -0.326 0.000 3.078 60 V HA 0.927 5.049 4.120 0.005 0.000 0.311 60 V C -1.223 174.932 176.094 0.102 0.000 1.138 60 V CA -0.966 61.265 62.300 -0.114 0.000 1.007 60 V CB 1.683 33.373 31.823 -0.222 0.000 1.045 60 V HN 0.632 nan 8.190 nan 0.000 0.432 61 F N 0.201 120.030 119.950 -0.202 0.000 2.926 61 F HA 0.988 5.518 4.527 0.005 0.000 0.321 61 F C -0.578 175.184 175.800 -0.063 0.000 1.168 61 F CA -0.732 57.196 58.000 -0.120 0.000 0.890 61 F CB 0.905 39.903 39.000 -0.004 0.000 1.357 61 F HN 0.960 nan 8.300 nan 0.000 0.468 62 A N 2.023 124.848 122.820 0.007 0.000 2.365 62 A HA 0.872 5.195 4.320 0.005 0.000 0.318 62 A C -1.220 176.548 177.584 0.306 0.000 1.091 62 A CA -0.736 51.316 52.037 0.024 0.000 0.763 62 A CB 1.528 20.476 19.000 -0.087 0.000 1.248 62 A HN 1.207 nan 8.150 nan 0.000 0.442 63 I N -0.909 119.861 120.570 0.333 0.000 2.619 63 I HA 0.538 4.711 4.170 0.005 0.000 0.292 63 I C -0.856 175.367 176.117 0.177 0.000 1.100 63 I CA -0.963 60.541 61.300 0.340 0.000 1.043 63 I CB 1.494 39.637 38.000 0.239 0.000 1.239 63 I HN 0.635 nan 8.210 nan 0.000 0.420 64 K N 5.237 125.579 120.400 -0.097 0.000 2.276 64 K HA 0.365 4.688 4.320 0.005 0.000 0.283 64 K C -0.168 176.343 176.600 -0.150 0.000 1.044 64 K CA -0.784 55.317 56.287 -0.310 0.000 0.944 64 K CB 1.154 33.252 32.500 -0.670 0.000 1.012 64 K HN 0.418 nan 8.250 nan 0.000 0.472 65 K N 2.513 122.847 120.400 -0.111 0.000 2.168 65 K HA 0.127 4.449 4.320 0.005 0.000 0.258 65 K C -0.066 176.496 176.600 -0.063 0.000 1.010 65 K CA -0.265 55.981 56.287 -0.068 0.000 0.929 65 K CB 0.502 32.979 32.500 -0.039 0.000 0.998 65 K HN 0.412 nan 8.250 nan 0.000 0.479 66 K N 1.691 122.076 120.400 -0.025 0.000 2.448 66 K HA -0.052 4.270 4.320 0.005 0.000 0.278 66 K C -0.263 176.352 176.600 0.026 0.000 1.009 66 K CA 0.346 56.638 56.287 0.008 0.000 0.995 66 K CB 0.168 32.697 32.500 0.048 0.000 0.917 66 K HN 0.524 nan 8.250 nan 0.000 0.481 67 D N 0.145 120.544 120.400 -0.001 0.000 2.945 67 D HA -0.172 4.471 4.640 0.005 0.000 0.225 67 D C -0.684 175.585 176.300 -0.051 0.000 1.158 67 D CA 1.153 55.139 54.000 -0.023 0.000 0.805 67 D CB -1.015 39.772 40.800 -0.022 0.000 1.098 67 D HN 0.412 nan 8.370 nan 0.000 0.426 68 S N -1.177 114.481 115.700 -0.069 0.000 2.540 68 S HA 0.536 5.009 4.470 0.005 0.000 0.275 68 S C 0.735 175.251 174.600 -0.140 0.000 1.123 68 S CA 0.142 58.289 58.200 -0.089 0.000 0.907 68 S CB 1.907 65.061 63.200 -0.077 0.000 1.081 68 S HN 0.114 nan 8.310 nan 0.000 0.476 69 T N 0.579 115.050 114.554 -0.140 0.000 3.092 69 T HA 0.390 4.743 4.350 0.005 0.000 0.258 69 T C 0.002 174.564 174.700 -0.230 0.000 1.031 69 T CA -0.214 61.772 62.100 -0.190 0.000 0.925 69 T CB -0.275 68.521 68.868 -0.121 0.000 1.036 69 T HN 0.474 nan 8.240 nan 0.000 0.544 70 K N 1.086 121.381 120.400 -0.176 0.000 2.183 70 K HA 0.378 4.700 4.320 0.005 0.000 0.274 70 K C -1.111 175.413 176.600 -0.126 0.000 1.009 70 K CA -0.778 55.445 56.287 -0.106 0.000 0.888 70 K CB 0.994 33.476 32.500 -0.031 0.000 1.078 70 K HN 0.289 nan 8.250 nan 0.000 0.459 71 W N 2.675 123.965 121.300 -0.016 0.000 2.303 71 W HA 0.108 4.770 4.660 0.004 0.000 0.318 71 W C 0.737 177.238 176.519 -0.029 0.000 1.362 71 W CA -0.233 57.099 57.345 -0.022 0.000 1.234 71 W CB 0.577 30.024 29.460 -0.023 0.000 1.248 71 W HN 0.372 nan 8.180 nan 0.000 0.546 72 R N 4.290 124.937 120.500 0.244 0.000 2.393 72 R HA 0.266 4.608 4.340 0.005 0.000 0.310 72 R C -0.562 175.781 176.300 0.071 0.000 0.968 72 R CA -0.812 55.358 56.100 0.118 0.000 0.867 72 R CB 0.877 31.209 30.300 0.054 0.000 1.124 72 R HN 0.374 nan 8.270 nan 0.000 0.450 73 K N 4.557 124.964 120.400 0.013 0.000 2.339 73 K HA 0.249 4.572 4.320 0.005 0.000 0.286 73 K C -1.289 175.208 176.600 -0.171 0.000 1.050 73 K CA -0.482 55.752 56.287 -0.088 0.000 0.956 73 K CB 0.540 32.993 32.500 -0.077 0.000 0.990 73 K HN 0.456 nan 8.250 nan 0.000 0.475 74 L N 5.323 126.306 121.223 -0.401 0.000 2.385 74 L HA 0.421 4.764 4.340 0.005 0.000 0.273 74 L C -1.456 175.024 176.870 -0.651 0.000 0.990 74 L CA -0.689 53.816 54.840 -0.558 0.000 0.821 74 L CB 1.994 43.572 42.059 -0.803 0.000 1.279 74 L HN 0.377 nan 8.230 nan 0.000 0.412 75 V N 2.890 122.595 119.914 -0.348 0.000 2.715 75 V HA 0.446 4.568 4.120 0.005 0.000 0.310 75 V C -0.811 175.150 176.094 -0.222 0.000 1.054 75 V CA -0.700 61.368 62.300 -0.387 0.000 0.928 75 V CB 1.881 33.246 31.823 -0.762 0.000 1.007 75 V HN 0.746 nan 8.190 nan 0.000 0.437 76 D N 2.073 122.394 120.400 -0.132 0.000 2.518 76 D HA 0.296 4.939 4.640 0.005 0.000 0.230 76 D C 0.278 176.523 176.300 -0.092 0.000 1.138 76 D CA -0.330 53.715 54.000 0.075 0.000 0.964 76 D CB 0.060 41.069 40.800 0.349 0.000 1.011 76 D HN 0.402 nan 8.370 nan 0.000 0.517 77 F N 1.332 121.367 119.950 0.140 0.000 2.769 77 F HA 0.191 4.721 4.527 0.005 0.000 0.304 77 F C 2.227 178.102 175.800 0.126 0.000 1.158 77 F CA -0.291 57.786 58.000 0.127 0.000 1.398 77 F CB 0.108 39.199 39.000 0.153 0.000 1.094 77 F HN 0.147 nan 8.300 nan 0.000 0.553 78 R N 0.505 121.134 120.500 0.215 0.000 2.133 78 R HA -0.276 4.067 4.340 0.005 0.000 0.245 78 R C 2.076 178.443 176.300 0.113 0.000 1.137 78 R CA 2.163 58.335 56.100 0.121 0.000 0.947 78 R CB -0.408 29.892 30.300 -0.000 0.000 0.865 78 R HN 0.224 nan 8.270 nan 0.000 0.437 79 E N 0.656 120.921 120.200 0.107 0.000 2.031 79 E HA -0.182 4.171 4.350 0.005 0.000 0.193 79 E C 1.800 178.474 176.600 0.124 0.000 0.994 79 E CA 0.983 57.436 56.400 0.088 0.000 0.800 79 E CB -0.301 29.447 29.700 0.079 0.000 0.752 79 E HN 0.116 nan 8.360 nan 0.000 0.447 80 L N 1.250 122.592 121.223 0.198 0.000 1.990 80 L HA -0.246 4.097 4.340 0.005 0.000 0.213 80 L C 1.657 178.704 176.870 0.294 0.000 1.072 80 L CA 2.030 57.016 54.840 0.243 0.000 0.755 80 L CB -1.058 41.223 42.059 0.371 0.000 0.889 80 L HN 0.178 nan 8.230 nan 0.000 0.432 81 N N 0.142 119.037 118.700 0.324 0.000 2.061 81 N HA -0.232 4.511 4.740 0.005 0.000 0.193 81 N C 1.769 177.351 175.510 0.121 0.000 1.030 81 N CA 1.731 54.918 53.050 0.228 0.000 0.856 81 N CB -0.347 38.229 38.487 0.150 0.000 1.023 81 N HN 0.464 nan 8.380 nan 0.000 0.424 82 K N 0.723 121.176 120.400 0.089 0.000 2.127 82 K HA -0.122 4.201 4.320 0.005 0.000 0.208 82 K C 1.888 178.510 176.600 0.036 0.000 1.047 82 K CA 1.257 57.567 56.287 0.038 0.000 0.927 82 K CB -0.099 32.415 32.500 0.024 0.000 0.716 82 K HN 0.317 nan 8.250 nan 0.000 0.450 83 R N 0.443 120.980 120.500 0.061 0.000 2.254 83 R HA 0.007 4.349 4.340 0.005 0.000 0.195 83 R C 0.753 177.093 176.300 0.066 0.000 0.957 83 R CA 0.523 56.644 56.100 0.034 0.000 1.024 83 R CB 0.030 30.323 30.300 -0.013 0.000 0.952 83 R HN 0.189 nan 8.270 nan 0.000 0.484 84 T N 0.805 115.456 114.554 0.160 0.000 2.884 84 T HA 0.066 4.418 4.350 0.005 0.000 0.298 84 T C 0.241 174.936 174.700 -0.008 0.000 0.998 84 T CA -0.924 61.288 62.100 0.186 0.000 1.124 84 T CB 1.076 70.188 68.868 0.407 0.000 0.931 84 T HN 0.230 nan 8.240 nan 0.000 0.531 85 Q N 2.549 122.277 119.800 -0.120 0.000 2.398 85 Q HA 0.001 4.344 4.340 0.005 0.000 0.329 85 Q C -0.588 175.204 176.000 -0.347 0.000 1.079 85 Q CA 0.009 55.672 55.803 -0.233 0.000 1.041 85 Q CB 0.045 28.598 28.738 -0.309 0.000 1.084 85 Q HN 0.569 nan 8.270 nan 0.000 0.386 86 D N 2.279 122.566 120.400 -0.188 0.000 2.423 86 D HA 0.020 4.663 4.640 0.005 0.000 0.238 86 D C -0.631 175.574 176.300 -0.158 0.000 1.142 86 D CA 0.438 54.364 54.000 -0.123 0.000 0.884 86 D CB 0.386 41.087 40.800 -0.165 0.000 1.199 86 D HN 0.418 nan 8.370 nan 0.000 0.438 87 F N 1.720 121.547 119.950 -0.206 0.000 2.371 87 F HA 0.306 4.836 4.527 0.005 0.000 0.363 87 F C 0.226 176.057 175.800 0.052 0.000 1.122 87 F CA -0.576 57.370 58.000 -0.091 0.000 1.129 87 F CB 0.478 39.397 39.000 -0.136 0.000 1.173 87 F HN 0.236 nan 8.300 nan 0.000 0.489 93 G N 1.544 110.570 108.800 0.377 0.000 3.175 93 G HA2 0.798 4.760 3.960 0.005 0.000 0.255 93 G HA3 0.798 4.760 3.960 0.005 0.000 0.255 93 G C -1.457 173.543 174.900 0.167 0.000 1.352 93 G CA -0.870 44.360 45.100 0.216 0.000 1.037 93 G HN 0.450 nan 8.290 nan 0.000 0.556 94 I N 1.517 122.180 120.570 0.154 0.000 2.404 94 I HA 0.503 4.675 4.170 0.005 0.000 0.293 94 I C -1.888 174.399 176.117 0.284 0.000 0.992 94 I CA -2.794 58.613 61.300 0.179 0.000 1.149 94 I CB 1.767 39.843 38.000 0.126 0.000 1.315 94 I HN 0.251 nan 8.210 nan 0.000 0.446 95 P HA 0.229 nan 4.420 nan 0.000 0.287 95 P C -1.208 176.289 177.300 0.328 0.000 1.307 95 P CA -0.111 63.151 63.100 0.269 0.000 0.777 95 P CB 0.468 32.275 31.700 0.179 0.000 0.883 96 H N 5.489 124.662 119.070 0.172 0.000 2.690 96 H HA 0.187 4.746 4.556 0.005 0.000 0.314 96 H C -1.280 173.990 175.328 -0.097 0.000 1.069 96 H CA -1.166 54.840 56.048 -0.070 0.000 1.436 96 H CB 0.566 30.244 29.762 -0.139 0.000 1.462 96 H HN 0.330 nan 8.280 nan 0.000 0.511 97 P HA 0.157 nan 4.420 nan 0.000 0.231 97 P C -0.152 176.773 177.300 -0.626 0.000 1.257 97 P CA 1.272 64.065 63.100 -0.511 0.000 0.656 97 P CB 0.369 31.840 31.700 -0.381 0.000 0.993 98 A N -3.359 119.145 122.820 -0.526 0.000 2.413 98 A HA 0.207 4.530 4.320 0.005 0.000 0.220 98 A C 1.625 179.066 177.584 -0.237 0.000 2.886 98 A CA 0.735 52.564 52.037 -0.347 0.000 1.562 98 A CB -1.590 17.291 19.000 -0.197 0.000 0.179 98 A HN 0.510 nan 8.150 nan 0.000 0.545 99 G N 1.410 110.082 108.800 -0.214 0.000 2.424 99 G HA2 0.024 3.986 3.960 0.005 0.000 0.214 99 G HA3 0.024 3.986 3.960 0.005 0.000 0.214 99 G C 1.564 176.381 174.900 -0.139 0.000 1.202 99 G CA 1.250 46.266 45.100 -0.141 0.000 0.793 99 G HN 1.244 nan 8.290 nan 0.000 0.534 100 L N -0.526 120.618 121.223 -0.133 0.000 2.197 100 L HA -0.088 4.255 4.340 0.005 0.000 0.215 100 L C 2.471 179.240 176.870 -0.169 0.000 1.095 100 L CA 2.087 56.865 54.840 -0.104 0.000 0.764 100 L CB -0.601 41.426 42.059 -0.053 0.000 0.897 100 L HN 0.129 nan 8.230 nan 0.000 0.436 101 K N 1.203 121.478 120.400 -0.208 0.000 2.032 101 K HA -0.148 4.175 4.320 0.005 0.000 0.209 101 K C 2.082 178.525 176.600 -0.261 0.000 1.048 101 K CA 2.183 58.315 56.287 -0.258 0.000 0.927 101 K CB -0.183 32.164 32.500 -0.255 0.000 0.712 101 K HN 0.402 nan 8.250 nan 0.000 0.441 102 K N 0.559 120.842 120.400 -0.196 0.000 2.361 102 K HA 0.034 4.357 4.320 0.005 0.000 0.196 102 K C 0.427 176.938 176.600 -0.148 0.000 1.039 102 K CA 0.096 56.283 56.287 -0.166 0.000 1.001 102 K CB 0.244 32.672 32.500 -0.121 0.000 0.795 102 K HN -0.104 nan 8.250 nan 0.000 0.495 103 K N 1.424 121.744 120.400 -0.134 0.000 2.339 103 K HA -0.072 4.250 4.320 0.005 0.000 0.260 103 K C 0.976 177.510 176.600 -0.109 0.000 0.989 103 K CA 0.702 56.930 56.287 -0.097 0.000 0.888 103 K CB 0.325 32.787 32.500 -0.064 0.000 0.983 103 K HN -0.140 nan 8.250 nan 0.000 0.515 104 K N -0.563 119.795 120.400 -0.071 0.000 2.202 104 K HA 0.137 4.460 4.320 0.005 0.000 0.201 104 K C -0.359 176.249 176.600 0.013 0.000 1.051 104 K CA 0.549 56.810 56.287 -0.044 0.000 0.977 104 K CB 0.437 32.917 32.500 -0.034 0.000 0.792 104 K HN 0.419 nan 8.250 nan 0.000 0.469 105 S N -0.093 115.572 115.700 -0.058 0.000 2.540 105 S HA 0.469 4.942 4.470 0.005 0.000 0.275 105 S C -1.415 173.113 174.600 -0.120 0.000 1.123 105 S CA -0.846 57.275 58.200 -0.132 0.000 0.907 105 S CB 2.471 65.521 63.200 -0.251 0.000 1.081 105 S HN -0.068 nan 8.310 nan 0.000 0.476 106 V N 1.930 121.804 119.914 -0.066 0.000 2.962 106 V HA 0.779 4.902 4.120 0.005 0.000 0.313 106 V C -0.434 175.744 176.094 0.139 0.000 1.099 106 V CA -0.555 61.800 62.300 0.091 0.000 0.971 106 V CB 2.531 34.432 31.823 0.131 0.000 1.028 106 V HN 0.910 nan 8.190 nan 0.000 0.430 107 T N 1.727 116.404 114.554 0.204 0.000 2.909 107 T HA 0.644 4.997 4.350 0.005 0.000 0.299 107 T C -0.948 173.786 174.700 0.057 0.000 1.073 107 T CA -0.479 61.708 62.100 0.145 0.000 0.999 107 T CB 2.001 70.984 68.868 0.191 0.000 1.098 107 T HN 0.416 nan 8.240 nan 0.000 0.477 108 V N 3.174 123.048 119.914 -0.067 0.000 2.483 108 V HA 0.583 4.706 4.120 0.005 0.000 0.295 108 V C -0.481 175.508 176.094 -0.175 0.000 1.035 108 V CA -0.854 61.286 62.300 -0.266 0.000 0.896 108 V CB 1.366 32.971 31.823 -0.363 0.000 0.986 108 V HN 0.677 nan 8.190 nan 0.000 0.447 109 L N 3.093 124.195 121.223 -0.202 0.000 2.346 109 L HA 0.558 4.901 4.340 0.005 0.000 0.276 109 L C -0.669 176.121 176.870 -0.133 0.000 1.006 109 L CA -0.533 54.237 54.840 -0.116 0.000 0.817 109 L CB 2.035 44.033 42.059 -0.102 0.000 1.272 109 L HN 0.611 nan 8.230 nan 0.000 0.421 110 D N 2.344 122.692 120.400 -0.088 0.000 2.359 110 D HA 0.266 4.909 4.640 0.005 0.000 0.230 110 D C 0.111 176.353 176.300 -0.097 0.000 1.118 110 D CA -0.323 53.627 54.000 -0.084 0.000 0.844 110 D CB 1.527 42.292 40.800 -0.058 0.000 1.059 110 D HN 0.241 nan 8.370 nan 0.000 0.493 111 V N 2.465 122.303 119.914 -0.125 0.000 2.894 111 V HA 0.511 4.634 4.120 0.005 0.000 0.373 111 V C 1.432 177.363 176.094 -0.271 0.000 1.286 111 V CA 0.055 62.222 62.300 -0.221 0.000 1.331 111 V CB 0.373 32.012 31.823 -0.306 0.000 1.415 111 V HN 0.458 nan 8.190 nan 0.000 0.585 112 G N 1.361 110.085 108.800 -0.126 0.000 2.418 112 G HA2 -0.195 3.768 3.960 0.005 0.000 0.217 112 G HA3 -0.195 3.768 3.960 0.005 0.000 0.217 112 G C 0.830 175.525 174.900 -0.342 0.000 1.158 112 G CA 1.268 46.316 45.100 -0.085 0.000 0.771 112 G HN 0.593 nan 8.290 nan 0.000 0.545 113 D N 1.159 121.397 120.400 -0.269 0.000 2.133 113 D HA -0.071 4.572 4.640 0.005 0.000 0.195 113 D C 2.728 178.859 176.300 -0.281 0.000 0.997 113 D CA 1.380 55.267 54.000 -0.189 0.000 0.840 113 D CB -0.259 40.538 40.800 -0.006 0.000 0.947 113 D HN 0.341 nan 8.370 nan 0.000 0.452 114 A N 0.233 122.783 122.820 -0.449 0.000 1.927 114 A HA -0.272 4.051 4.320 0.005 0.000 0.220 114 A C 1.828 178.991 177.584 -0.701 0.000 1.185 114 A CA 1.448 53.112 52.037 -0.620 0.000 0.639 114 A CB -1.238 17.126 19.000 -1.060 0.000 0.820 114 A HN 0.319 nan 8.150 nan 0.000 0.451 115 Y N -1.255 118.646 120.300 -0.666 0.000 2.256 115 Y HA -0.186 4.367 4.550 0.005 0.000 0.288 115 Y C 2.083 177.870 175.900 -0.188 0.000 1.155 115 Y CA 1.270 59.069 58.100 -0.501 0.000 1.203 115 Y CB -0.736 37.404 38.460 -0.533 0.000 0.980 115 Y HN 0.347 nan 8.280 nan 0.000 0.530 116 F N -0.563 119.458 119.950 0.118 0.000 2.186 116 F HA -0.185 4.345 4.527 0.004 0.000 0.299 116 F C 2.412 178.286 175.800 0.123 0.000 1.090 116 F CA 0.944 59.025 58.000 0.136 0.000 1.307 116 F CB -1.340 37.724 39.000 0.107 0.000 1.019 116 F HN -0.123 nan 8.300 nan 0.000 0.489 117 S N 0.204 116.069 115.700 0.274 0.000 2.389 117 S HA -0.193 4.280 4.470 0.005 0.000 0.229 117 S C 1.017 175.751 174.600 0.225 0.000 1.048 117 S CA 1.164 59.497 58.200 0.223 0.000 1.117 117 S CB -0.949 62.378 63.200 0.212 0.000 1.020 117 S HN 0.027 nan 8.310 nan 0.000 0.430 118 V N 5.033 125.098 119.914 0.252 0.000 2.740 118 V HA 0.171 4.293 4.120 0.005 0.000 0.303 118 V C -1.763 174.465 176.094 0.224 0.000 1.054 118 V CA -1.312 61.130 62.300 0.236 0.000 1.106 118 V CB 0.251 32.243 31.823 0.282 0.000 0.957 118 V HN 0.328 nan 8.190 nan 0.000 0.486 119 P HA 0.413 nan 4.420 nan 0.000 0.281 119 P C -0.923 176.480 177.300 0.172 0.000 1.264 119 P CA -0.633 62.571 63.100 0.173 0.000 0.824 119 P CB 1.876 33.657 31.700 0.135 0.000 1.092 120 L N 0.934 122.256 121.223 0.164 0.000 2.331 120 L HA 0.400 4.743 4.340 0.005 0.000 0.275 120 L C 0.292 177.247 176.870 0.142 0.000 1.022 120 L CA -0.872 54.060 54.840 0.154 0.000 0.812 120 L CB 1.387 43.526 42.059 0.134 0.000 1.257 120 L HN 0.338 nan 8.230 nan 0.000 0.435 121 D N 2.570 123.058 120.400 0.146 0.000 2.525 121 D HA -0.106 4.536 4.640 0.005 0.000 0.235 121 D C 0.853 177.238 176.300 0.143 0.000 1.137 121 D CA 0.595 54.679 54.000 0.140 0.000 0.868 121 D CB 1.055 41.945 40.800 0.151 0.000 1.180 121 D HN 0.619 nan 8.370 nan 0.000 0.465 122 E N 2.095 122.356 120.200 0.103 0.000 2.106 122 E HA -0.158 4.195 4.350 0.005 0.000 0.192 122 E C 0.921 177.552 176.600 0.052 0.000 0.984 122 E CA 0.858 57.301 56.400 0.072 0.000 0.806 122 E CB 0.144 29.875 29.700 0.052 0.000 0.750 122 E HN 0.536 nan 8.360 nan 0.000 0.458 123 D N -0.389 120.054 120.400 0.073 0.000 2.371 123 D HA -0.084 4.559 4.640 0.005 0.000 0.221 123 D C 1.037 177.351 176.300 0.023 0.000 0.986 123 D CA 0.589 54.613 54.000 0.041 0.000 0.899 123 D CB 0.083 40.930 40.800 0.078 0.000 0.902 123 D HN 0.131 nan 8.370 nan 0.000 0.530 124 F N 0.754 120.664 119.950 -0.066 0.000 2.694 124 F HA 0.179 4.709 4.527 0.005 0.000 0.292 124 F C 2.050 177.759 175.800 -0.152 0.000 1.121 124 F CA -0.136 57.825 58.000 -0.065 0.000 1.352 124 F CB 0.314 39.359 39.000 0.074 0.000 1.107 124 F HN -0.304 nan 8.300 nan 0.000 0.597 125 R N 1.318 121.818 120.500 0.000 0.000 2.113 125 R HA -0.271 4.072 4.340 0.005 0.000 0.244 125 R C 2.201 178.414 176.300 -0.144 0.000 1.142 125 R CA 2.376 58.463 56.100 -0.021 0.000 0.953 125 R CB -0.655 29.667 30.300 0.037 0.000 0.860 125 R HN 0.395 nan 8.270 nan 0.000 0.438 126 K N -0.185 120.056 120.400 -0.264 0.000 2.107 126 K HA -0.233 4.090 4.320 0.005 0.000 0.211 126 K C 1.590 178.065 176.600 -0.208 0.000 1.049 126 K CA 2.105 58.245 56.287 -0.244 0.000 0.927 126 K CB -0.629 31.671 32.500 -0.335 0.000 0.714 126 K HN 0.208 nan 8.250 nan 0.000 0.452 127 Y N 2.307 122.395 120.300 -0.353 0.000 2.421 127 Y HA -0.070 4.483 4.550 0.005 0.000 0.292 127 Y C 2.265 178.015 175.900 -0.250 0.000 1.136 127 Y CA 1.175 58.968 58.100 -0.512 0.000 1.255 127 Y CB -0.873 36.986 38.460 -1.001 0.000 0.991 127 Y HN 0.369 nan 8.280 nan 0.000 0.552 128 T N -1.888 112.652 114.554 -0.022 0.000 3.317 128 T HA 0.467 4.820 4.350 0.005 0.000 0.250 128 T C 0.723 175.647 174.700 0.374 0.000 1.106 128 T CA -0.007 62.210 62.100 0.194 0.000 0.986 128 T CB -0.849 68.113 68.868 0.157 0.000 1.010 128 T HN 0.214 nan 8.240 nan 0.000 0.560 129 A N 1.750 124.724 122.820 0.257 0.000 2.477 129 A HA 0.580 4.903 4.320 0.005 0.000 0.246 129 A C -0.074 177.688 177.584 0.295 0.000 1.078 129 A CA -0.670 51.500 52.037 0.222 0.000 0.770 129 A CB -0.361 18.715 19.000 0.127 0.000 1.011 129 A HN 0.779 nan 8.150 nan 0.000 0.494 130 F N -0.425 119.589 119.950 0.106 0.000 2.650 130 F HA 0.859 5.389 4.527 0.004 0.000 0.320 130 F C -0.370 175.446 175.800 0.026 0.000 1.091 130 F CA -0.813 57.215 58.000 0.046 0.000 0.962 130 F CB 1.619 40.647 39.000 0.047 0.000 1.363 130 F HN 0.327 nan 8.300 nan 0.000 0.482 131 T N 2.508 117.147 114.554 0.141 0.000 2.928 131 T HA 0.506 4.859 4.350 0.005 0.000 0.296 131 T C -0.611 174.122 174.700 0.055 0.000 1.000 131 T CA -0.373 61.722 62.100 -0.008 0.000 0.989 131 T CB 1.325 70.160 68.868 -0.056 0.000 1.005 131 T HN 0.590 nan 8.240 nan 0.000 0.442 132 I N 6.114 126.710 120.570 0.043 0.000 2.322 132 I HA 0.252 4.425 4.170 0.005 0.000 0.292 132 I C -1.722 174.382 176.117 -0.022 0.000 1.060 132 I CA -2.113 59.216 61.300 0.049 0.000 1.309 132 I CB 0.874 38.929 38.000 0.092 0.000 1.415 132 I HN 0.319 nan 8.210 nan 0.000 0.492 133 P HA 0.087 nan 4.420 nan 0.000 0.274 133 P C -0.639 176.635 177.300 -0.044 0.000 1.246 133 P CA -0.325 62.747 63.100 -0.047 0.000 0.795 133 P CB 1.186 32.856 31.700 -0.051 0.000 1.006 134 S N 0.810 116.484 115.700 -0.043 0.000 2.532 134 S HA 0.482 4.954 4.470 0.005 0.000 0.301 134 S C 0.112 174.691 174.600 -0.035 0.000 1.083 134 S CA -0.986 57.190 58.200 -0.040 0.000 1.025 134 S CB 0.487 63.662 63.200 -0.042 0.000 1.056 134 S HN 0.297 nan 8.310 nan 0.000 0.494 135 I N 3.075 123.625 120.570 -0.033 0.000 2.618 135 I HA 0.082 4.255 4.170 0.005 0.000 0.284 135 I C 1.062 177.165 176.117 -0.024 0.000 1.146 135 I CA 0.342 61.625 61.300 -0.029 0.000 1.425 135 I CB -0.108 37.876 38.000 -0.027 0.000 1.383 135 I HN 1.049 nan 8.210 nan 0.000 0.562 136 N N 5.533 124.220 118.700 -0.021 0.000 2.725 136 N HA -0.270 4.472 4.740 0.005 0.000 0.249 136 N C -0.020 175.478 175.510 -0.020 0.000 1.103 136 N CA 1.007 54.046 53.050 -0.018 0.000 0.707 136 N CB -1.042 37.435 38.487 -0.016 0.000 1.043 136 N HN 0.796 nan 8.380 nan 0.000 0.553 137 N N -1.333 117.353 118.700 -0.024 0.000 2.701 137 N HA -0.257 4.486 4.740 0.005 0.000 0.250 137 N C 0.651 176.144 175.510 -0.027 0.000 1.046 137 N CA 1.242 54.276 53.050 -0.026 0.000 0.733 137 N CB -0.719 37.754 38.487 -0.023 0.000 0.973 137 N HN 0.638 nan 8.380 nan 0.000 0.541 138 E N 0.139 120.322 120.200 -0.027 0.000 2.072 138 E HA -0.003 4.350 4.350 0.005 0.000 0.191 138 E C 0.385 176.966 176.600 -0.031 0.000 0.985 138 E CA 1.434 57.818 56.400 -0.027 0.000 0.801 138 E CB 0.274 29.959 29.700 -0.025 0.000 0.750 138 E HN 0.580 nan 8.360 nan 0.000 0.452 139 T N 0.356 114.888 114.554 -0.037 0.000 2.924 139 T HA 0.514 4.866 4.350 0.005 0.000 0.291 139 T C -2.513 172.157 174.700 -0.050 0.000 1.045 139 T CA -1.777 60.297 62.100 -0.043 0.000 1.015 139 T CB 1.685 70.525 68.868 -0.047 0.000 1.103 139 T HN -0.077 nan 8.240 nan 0.000 0.496 140 P HA 0.313 nan 4.420 nan 0.000 0.275 140 P C 0.309 177.562 177.300 -0.079 0.000 1.266 140 P CA -0.267 62.794 63.100 -0.066 0.000 0.793 140 P CB 0.208 31.866 31.700 -0.071 0.000 1.074 141 G N -0.214 108.534 108.800 -0.088 0.000 2.539 141 G HA2 0.427 4.390 3.960 0.005 0.000 0.258 141 G HA3 0.427 4.390 3.960 0.005 0.000 0.258 141 G C -0.120 174.690 174.900 -0.149 0.000 1.202 141 G CA -0.789 44.250 45.100 -0.102 0.000 0.851 141 G HN 0.400 nan 8.290 nan 0.000 0.556 142 I N 1.782 122.254 120.570 -0.163 0.000 2.287 142 I HA 0.251 4.424 4.170 0.005 0.000 0.290 142 I C 0.470 176.339 176.117 -0.413 0.000 1.069 142 I CA -0.315 60.819 61.300 -0.276 0.000 1.237 142 I CB 0.493 38.380 38.000 -0.189 0.000 1.418 142 I HN 0.208 nan 8.210 nan 0.000 0.481 143 R N 5.784 125.981 120.500 -0.504 0.000 2.368 143 R HA 0.617 4.960 4.340 0.005 0.000 0.302 143 R C -1.232 174.605 176.300 -0.771 0.000 1.002 143 R CA -0.681 55.101 56.100 -0.531 0.000 0.929 143 R CB 1.621 31.727 30.300 -0.323 0.000 1.073 143 R HN 0.398 nan 8.270 nan 0.000 0.464 144 Y N 0.037 119.898 120.300 -0.732 0.000 2.790 144 Y HA 0.313 4.865 4.550 0.004 0.000 0.323 144 Y C -0.147 175.463 175.900 -0.483 0.000 1.230 144 Y CA -0.821 56.878 58.100 -0.669 0.000 1.121 144 Y CB 1.932 39.850 38.460 -0.904 0.000 1.328 144 Y HN 0.502 nan 8.280 nan 0.000 0.514 145 Q N -0.601 119.223 119.800 0.040 0.000 2.479 145 Q HA 0.421 4.764 4.340 0.005 0.000 0.276 145 Q C -2.298 173.843 176.000 0.235 0.000 0.989 145 Q CA -0.986 54.938 55.803 0.201 0.000 0.864 145 Q CB 1.460 30.260 28.738 0.102 0.000 1.444 145 Q HN 0.577 nan 8.270 nan 0.000 0.388 146 Y N 1.527 121.945 120.300 0.197 0.000 2.326 146 Y HA 0.211 4.764 4.550 0.004 0.000 0.333 146 Y C 0.726 176.680 175.900 0.090 0.000 1.240 146 Y CA 0.571 58.759 58.100 0.147 0.000 1.365 146 Y CB 1.125 39.668 38.460 0.138 0.000 1.289 146 Y HN 0.813 nan 8.280 nan 0.000 0.548 147 N N -0.455 118.378 118.700 0.222 0.000 2.397 147 N HA 0.106 4.849 4.740 0.005 0.000 0.190 147 N C -0.273 175.354 175.510 0.195 0.000 1.099 147 N CA 0.175 53.318 53.050 0.154 0.000 0.876 147 N CB 0.659 39.197 38.487 0.084 0.000 1.143 147 N HN 0.370 nan 8.380 nan 0.000 0.468 148 V N -1.290 118.794 119.914 0.283 0.000 3.547 148 V HA 0.467 4.590 4.120 0.005 0.000 0.289 148 V C 0.002 176.274 176.094 0.296 0.000 1.226 148 V CA -1.065 61.416 62.300 0.301 0.000 0.966 148 V CB 0.543 32.589 31.823 0.371 0.000 1.255 148 V HN -0.082 nan 8.190 nan 0.000 0.466 149 L N 3.346 124.735 121.223 0.277 0.000 2.295 149 L HA 0.423 4.766 4.340 0.005 0.000 0.288 149 L C -2.148 174.768 176.870 0.077 0.000 1.079 149 L CA -1.522 53.422 54.840 0.172 0.000 0.830 149 L CB 1.161 43.359 42.059 0.233 0.000 1.200 149 L HN 0.562 nan 8.230 nan 0.000 0.438 150 P HA 0.047 nan 4.420 nan 0.000 0.272 150 P C -1.095 175.963 177.300 -0.403 0.000 1.230 150 P CA -0.416 62.356 63.100 -0.547 0.000 0.788 150 P CB 0.814 31.698 31.700 -1.360 0.000 0.949 151 Q N -0.037 119.619 119.800 -0.239 0.000 2.259 151 Q HA 0.436 4.779 4.340 0.005 0.000 0.249 151 Q C 1.042 177.008 176.000 -0.056 0.000 0.914 151 Q CA 0.020 55.677 55.803 -0.244 0.000 0.904 151 Q CB 0.623 29.294 28.738 -0.113 0.000 1.213 151 Q HN 0.871 nan 8.270 nan 0.000 0.428 152 G N 1.274 110.016 108.800 -0.096 0.000 2.157 152 G HA2 -0.243 3.720 3.960 0.005 0.000 0.248 152 G HA3 -0.243 3.720 3.960 0.005 0.000 0.248 152 G C -0.782 174.205 174.900 0.144 0.000 0.979 152 G CA -0.065 45.118 45.100 0.139 0.000 0.650 152 G HN 0.624 nan 8.290 nan 0.000 0.529 153 W N 1.805 122.849 121.300 -0.426 0.000 2.512 153 W HA 0.640 5.303 4.660 0.004 0.000 0.335 153 W C 1.371 177.655 176.519 -0.392 0.000 1.088 153 W CA -0.931 56.120 57.345 -0.490 0.000 1.236 153 W CB 1.020 30.053 29.460 -0.713 0.000 1.307 153 W HN 0.102 nan 8.180 nan 0.000 0.567 154 K N 2.330 122.337 120.400 -0.655 0.000 2.217 154 K HA 0.034 4.356 4.320 0.005 0.000 0.202 154 K C 1.560 177.480 176.600 -1.133 0.000 1.051 154 K CA 1.579 57.428 56.287 -0.730 0.000 0.952 154 K CB -0.447 31.753 32.500 -0.501 0.000 0.736 154 K HN 0.638 nan 8.250 nan 0.000 0.453 155 G N 0.867 108.473 108.800 -1.990 0.000 2.408 155 G HA2 -0.187 3.776 3.960 0.005 0.000 0.217 155 G HA3 -0.187 3.776 3.960 0.005 0.000 0.217 155 G C 1.372 175.582 174.900 -1.150 0.000 1.150 155 G CA 0.644 44.457 45.100 -2.145 0.000 0.776 155 G HN 0.336 nan 8.290 nan 0.000 0.542 156 S N 1.824 117.134 115.700 -0.650 0.000 2.359 156 S HA -0.114 4.359 4.470 0.005 0.000 0.223 156 S C 0.152 174.674 174.600 -0.131 0.000 1.039 156 S CA 1.823 59.861 58.200 -0.270 0.000 1.042 156 S CB -0.932 61.945 63.200 -0.538 0.000 0.915 156 S HN 0.326 nan 8.310 nan 0.000 0.439 157 P HA 0.041 nan 4.420 nan 0.000 0.218 157 P C 1.388 178.665 177.300 -0.038 0.000 1.149 157 P CA 1.294 64.467 63.100 0.123 0.000 0.817 157 P CB -0.111 31.535 31.700 -0.091 0.000 0.785 158 A N -0.090 122.519 122.820 -0.352 0.000 1.845 158 A HA -0.181 4.142 4.320 0.005 0.000 0.215 158 A C 2.148 179.584 177.584 -0.246 0.000 1.195 158 A CA 1.583 53.350 52.037 -0.449 0.000 0.616 158 A CB -1.697 16.648 19.000 -1.092 0.000 0.832 158 A HN 0.106 nan 8.150 nan 0.000 0.443 159 I N -1.986 118.449 120.570 -0.225 0.000 2.756 159 I HA -0.158 4.014 4.170 0.005 0.000 0.262 159 I C 1.930 178.095 176.117 0.080 0.000 1.225 159 I CA 0.987 62.276 61.300 -0.018 0.000 1.472 159 I CB -0.091 37.948 38.000 0.064 0.000 1.094 159 I HN 0.444 nan 8.210 nan 0.000 0.454 160 F N 0.469 120.396 119.950 -0.039 0.000 2.721 160 F HA 0.049 4.579 4.527 0.005 0.000 0.301 160 F C 2.283 178.030 175.800 -0.088 0.000 1.096 160 F CA 0.164 58.138 58.000 -0.044 0.000 1.308 160 F CB -0.030 38.948 39.000 -0.035 0.000 1.086 160 F HN -0.076 nan 8.300 nan 0.000 0.587 161 Q N 1.103 120.924 119.800 0.036 0.000 1.978 161 Q HA -0.281 4.061 4.340 0.005 0.000 0.211 161 Q C 2.546 178.473 176.000 -0.120 0.000 1.013 161 Q CA 2.775 58.565 55.803 -0.022 0.000 0.869 161 Q CB -0.951 27.771 28.738 -0.028 0.000 0.953 161 Q HN 0.543 nan 8.270 nan 0.000 0.415 162 S N -0.196 115.424 115.700 -0.133 0.000 2.404 162 S HA -0.223 4.249 4.470 0.005 0.000 0.230 162 S C 2.198 176.645 174.600 -0.256 0.000 1.046 162 S CA 2.262 60.374 58.200 -0.146 0.000 1.135 162 S CB -0.964 62.169 63.200 -0.112 0.000 1.056 162 S HN 0.382 nan 8.310 nan 0.000 0.426 163 S N 1.741 117.180 115.700 -0.434 0.000 2.392 163 S HA -0.183 4.290 4.470 0.005 0.000 0.232 163 S C 1.830 176.055 174.600 -0.625 0.000 1.041 163 S CA 1.857 59.687 58.200 -0.616 0.000 1.026 163 S CB -0.658 61.916 63.200 -1.044 0.000 0.845 163 S HN 0.500 nan 8.310 nan 0.000 0.465 164 M N 2.082 121.342 119.600 -0.567 0.000 2.065 164 M HA -0.146 4.336 4.480 0.005 0.000 0.259 164 M C 2.408 178.594 176.300 -0.191 0.000 1.071 164 M CA 2.303 57.452 55.300 -0.253 0.000 1.109 164 M CB -1.509 31.081 32.600 -0.017 0.000 1.313 164 M HN 0.547 nan 8.290 nan 0.000 0.408 165 T N -0.097 114.377 114.554 -0.133 0.000 2.536 165 T HA -0.334 4.019 4.350 0.005 0.000 0.263 165 T C 1.696 176.357 174.700 -0.065 0.000 1.115 165 T CA 2.688 64.749 62.100 -0.066 0.000 1.180 165 T CB -1.218 67.624 68.868 -0.044 0.000 0.864 165 T HN 0.654 nan 8.240 nan 0.000 0.419 166 K N 1.494 121.839 120.400 -0.091 0.000 2.074 166 K HA -0.076 4.247 4.320 0.005 0.000 0.209 166 K C 2.502 179.061 176.600 -0.069 0.000 1.048 166 K CA 1.914 58.175 56.287 -0.043 0.000 0.926 166 K CB -0.855 31.629 32.500 -0.028 0.000 0.713 166 K HN 0.484 nan 8.250 nan 0.000 0.444 167 I N 1.463 121.848 120.570 -0.309 0.000 2.194 167 I HA -0.284 3.889 4.170 0.005 0.000 0.246 167 I C 2.345 178.419 176.117 -0.073 0.000 1.093 167 I CA 1.471 62.456 61.300 -0.525 0.000 1.355 167 I CB -0.259 37.254 38.000 -0.812 0.000 1.046 167 I HN 0.185 nan 8.210 nan 0.000 0.413 168 L N -0.473 120.749 121.223 -0.002 0.000 2.354 168 L HA -0.045 4.298 4.340 0.005 0.000 0.212 168 L C 2.363 179.347 176.870 0.190 0.000 1.091 168 L CA 0.379 55.306 54.840 0.146 0.000 0.828 168 L CB -0.541 41.559 42.059 0.070 0.000 0.973 168 L HN 0.221 nan 8.230 nan 0.000 0.461 169 E N 1.302 121.577 120.200 0.125 0.000 2.095 169 E HA -0.276 4.076 4.350 0.005 0.000 0.212 169 E C -0.751 175.920 176.600 0.119 0.000 1.044 169 E CA 2.262 58.726 56.400 0.107 0.000 0.857 169 E CB -0.721 29.028 29.700 0.083 0.000 0.764 169 E HN 0.279 nan 8.360 nan 0.000 0.462 170 P HA -0.151 nan 4.420 nan 0.000 0.224 170 P C 0.518 177.827 177.300 0.015 0.000 1.142 170 P CA 1.106 64.261 63.100 0.091 0.000 0.778 170 P CB -0.069 31.731 31.700 0.166 0.000 0.764 171 F N -0.809 119.076 119.950 -0.108 0.000 2.602 171 F HA 0.166 4.696 4.527 0.005 0.000 0.284 171 F C 2.024 177.799 175.800 -0.041 0.000 1.111 171 F CA 0.174 58.099 58.000 -0.124 0.000 1.405 171 F CB 0.198 39.118 39.000 -0.133 0.000 1.121 171 F HN -0.338 nan 8.300 nan 0.000 0.603 172 R N 0.208 120.810 120.500 0.169 0.000 2.148 172 R HA -0.059 4.283 4.340 0.005 0.000 0.227 172 R C 1.666 177.976 176.300 0.017 0.000 1.103 172 R CA 0.978 57.140 56.100 0.104 0.000 0.983 172 R CB -0.218 30.146 30.300 0.106 0.000 0.874 172 R HN 0.164 nan 8.270 nan 0.000 0.451 173 K N 0.700 121.098 120.400 -0.002 0.000 2.166 173 K HA -0.065 4.258 4.320 0.005 0.000 0.201 173 K C 1.855 178.409 176.600 -0.078 0.000 1.052 173 K CA 0.765 57.038 56.287 -0.025 0.000 0.969 173 K CB -0.040 32.458 32.500 -0.004 0.000 0.761 173 K HN 0.208 nan 8.250 nan 0.000 0.459 174 Q N 0.879 120.595 119.800 -0.141 0.000 2.472 174 Q HA -0.022 4.321 4.340 0.005 0.000 0.208 174 Q C -0.412 175.409 176.000 -0.297 0.000 0.958 174 Q CA 0.695 56.368 55.803 -0.217 0.000 0.932 174 Q CB 0.206 28.778 28.738 -0.278 0.000 1.007 174 Q HN 0.186 nan 8.270 nan 0.000 0.508 175 N N -0.044 118.479 118.700 -0.294 0.000 2.639 175 N HA 0.108 4.851 4.740 0.005 0.000 0.265 175 N C -2.533 172.912 175.510 -0.109 0.000 1.689 175 N CA -0.604 52.291 53.050 -0.258 0.000 0.813 175 N CB 1.550 39.756 38.487 -0.467 0.000 1.353 175 N HN 0.076 nan 8.380 nan 0.000 0.510 176 P HA -0.056 nan 4.420 nan 0.000 0.251 176 P C -0.430 176.865 177.300 -0.009 0.000 1.251 176 P CA 0.837 63.925 63.100 -0.020 0.000 0.763 176 P CB -0.090 31.599 31.700 -0.019 0.000 1.067 177 D N -1.655 118.736 120.400 -0.015 0.000 2.369 177 D HA 0.125 4.768 4.640 0.005 0.000 0.211 177 D C 0.553 176.870 176.300 0.028 0.000 1.077 177 D CA -0.155 53.844 54.000 -0.000 0.000 0.842 177 D CB -0.059 40.735 40.800 -0.011 0.000 0.947 177 D HN 0.163 nan 8.370 nan 0.000 0.509 178 I N 0.719 121.319 120.570 0.051 0.000 2.569 178 I HA 0.330 4.503 4.170 0.005 0.000 0.296 178 I C -0.764 175.421 176.117 0.113 0.000 1.028 178 I CA -1.569 59.794 61.300 0.106 0.000 1.082 178 I CB 2.663 40.770 38.000 0.178 0.000 1.264 178 I HN -0.119 nan 8.210 nan 0.000 0.429 179 V N 7.470 127.451 119.914 0.112 0.000 2.612 179 V HA 0.612 4.735 4.120 0.005 0.000 0.301 179 V C -0.578 175.607 176.094 0.152 0.000 1.046 179 V CA -0.317 62.046 62.300 0.106 0.000 0.946 179 V CB 1.774 33.632 31.823 0.058 0.000 1.003 179 V HN 0.538 nan 8.190 nan 0.000 0.459 180 I N 6.475 127.144 120.570 0.166 0.000 2.571 180 I HA 0.378 4.551 4.170 0.005 0.000 0.289 180 I C -1.715 174.570 176.117 0.280 0.000 1.115 180 I CA -0.510 60.912 61.300 0.202 0.000 1.045 180 I CB 2.060 40.151 38.000 0.152 0.000 1.238 180 I HN 0.738 nan 8.210 nan 0.000 0.424 181 Y N 6.084 126.495 120.300 0.185 0.000 2.376 181 Y HA 0.456 5.009 4.550 0.004 0.000 0.340 181 Y C -0.640 175.438 175.900 0.297 0.000 0.965 181 Y CA -0.542 57.692 58.100 0.223 0.000 1.078 181 Y CB 1.828 40.426 38.460 0.231 0.000 1.193 181 Y HN 0.539 nan 8.280 nan 0.000 0.452 182 Q N 5.723 125.350 119.800 -0.289 0.000 2.293 182 Q HA 0.331 4.674 4.340 0.005 0.000 0.261 182 Q C -2.292 173.467 176.000 -0.401 0.000 0.960 182 Q CA -0.852 54.820 55.803 -0.219 0.000 0.882 182 Q CB 1.601 30.284 28.738 -0.092 0.000 1.275 182 Q HN 0.825 nan 8.270 nan 0.000 0.445 183 Y N 5.652 125.823 120.300 -0.214 0.000 2.307 183 Y HA 0.316 4.869 4.550 0.004 0.000 0.323 183 Y C -0.386 175.562 175.900 0.080 0.000 1.100 183 Y CA -0.592 57.445 58.100 -0.105 0.000 1.140 183 Y CB 0.963 39.428 38.460 0.009 0.000 1.159 183 Y HN 1.017 nan 8.280 nan 0.000 0.436 184 M N 1.870 121.235 119.600 -0.393 0.000 7.319 184 M HA -0.361 4.122 4.480 0.005 0.000 0.116 184 M C 0.390 176.686 176.300 -0.007 0.000 0.480 184 M CA 2.203 57.361 55.300 -0.237 0.000 1.311 184 M CB -0.890 31.662 32.600 -0.080 0.000 0.421 184 M HN 0.764 nan 8.290 nan 0.000 0.290 185 D N 0.608 121.031 120.400 0.038 0.000 2.352 185 D HA 0.132 4.775 4.640 0.005 0.000 0.232 185 D C -0.241 176.102 176.300 0.071 0.000 1.055 185 D CA 0.539 54.623 54.000 0.139 0.000 0.891 185 D CB -0.401 40.425 40.800 0.043 0.000 0.897 185 D HN 0.295 nan 8.370 nan 0.000 0.529 186 D N -0.061 120.398 120.400 0.098 0.000 2.268 186 D HA 0.501 5.144 4.640 0.005 0.000 0.249 186 D C -0.750 175.515 176.300 -0.058 0.000 1.008 186 D CA -0.601 53.404 54.000 0.009 0.000 0.939 186 D CB 1.833 42.723 40.800 0.150 0.000 1.170 186 D HN -0.154 nan 8.370 nan 0.000 0.468 187 L N 2.442 123.516 121.223 -0.249 0.000 2.528 187 L HA 0.327 4.670 4.340 0.005 0.000 0.267 187 L C -1.804 174.908 176.870 -0.264 0.000 0.961 187 L CA -0.487 54.262 54.840 -0.151 0.000 0.866 187 L CB 1.025 43.020 42.059 -0.108 0.000 1.248 187 L HN 0.272 nan 8.230 nan 0.000 0.404 188 Y N 3.952 124.335 120.300 0.139 0.000 2.330 188 Y HA 0.719 5.272 4.550 0.004 0.000 0.336 188 Y C -0.184 175.805 175.900 0.147 0.000 1.036 188 Y CA -0.816 57.381 58.100 0.162 0.000 1.125 188 Y CB 1.887 40.486 38.460 0.231 0.000 1.194 188 Y HN 0.226 nan 8.280 nan 0.000 0.469 189 V N 2.649 122.708 119.914 0.242 0.000 2.524 189 V HA 0.713 4.835 4.120 0.005 0.000 0.297 189 V C -0.007 176.225 176.094 0.230 0.000 1.035 189 V CA -0.869 61.551 62.300 0.200 0.000 0.867 189 V CB 1.661 33.557 31.823 0.122 0.000 1.004 189 V HN 0.937 nan 8.190 nan 0.000 0.426 190 G N 2.588 111.505 108.800 0.196 0.000 2.461 190 G HA2 0.744 4.706 3.960 0.005 0.000 0.323 190 G HA3 0.744 4.706 3.960 0.005 0.000 0.323 190 G C -0.503 174.487 174.900 0.151 0.000 1.229 190 G CA -0.355 44.840 45.100 0.158 0.000 0.941 190 G HN 0.942 nan 8.290 nan 0.000 0.477 191 S N 0.225 116.005 115.700 0.133 0.000 2.549 191 S HA 0.417 4.890 4.470 0.005 0.000 0.280 191 S C -0.441 174.168 174.600 0.016 0.000 1.109 191 S CA -0.753 57.522 58.200 0.123 0.000 0.905 191 S CB 2.325 65.701 63.200 0.293 0.000 1.081 191 S HN 0.329 nan 8.310 nan 0.000 0.477 192 D N 1.194 121.606 120.400 0.021 0.000 2.355 192 D HA 0.173 4.816 4.640 0.005 0.000 0.218 192 D C 0.269 176.572 176.300 0.004 0.000 1.004 192 D CA 0.161 54.158 54.000 -0.006 0.000 0.880 192 D CB -0.038 40.759 40.800 -0.006 0.000 0.911 192 D HN 0.318 nan 8.370 nan 0.000 0.528 193 L N 1.645 122.892 121.223 0.040 0.000 2.456 193 L HA 0.088 4.431 4.340 0.005 0.000 0.272 193 L C 1.156 178.055 176.870 0.048 0.000 1.189 193 L CA 0.161 55.039 54.840 0.064 0.000 0.846 193 L CB -0.142 41.992 42.059 0.125 0.000 1.111 193 L HN 0.220 nan 8.230 nan 0.000 0.475 194 E N 2.392 122.623 120.200 0.052 0.000 2.458 194 E HA -0.133 4.220 4.350 0.005 0.000 0.264 194 E C 1.167 177.827 176.600 0.100 0.000 1.097 194 E CA -0.121 56.310 56.400 0.050 0.000 0.973 194 E CB 0.616 30.344 29.700 0.047 0.000 0.963 194 E HN 0.619 nan 8.360 nan 0.000 0.451 195 I N 3.122 123.750 120.570 0.096 0.000 2.953 195 I HA -0.157 4.016 4.170 0.005 0.000 0.271 195 I C 1.291 177.509 176.117 0.169 0.000 1.286 195 I CA 1.421 62.818 61.300 0.161 0.000 1.449 195 I CB -0.344 37.740 38.000 0.140 0.000 1.086 195 I HN 0.652 nan 8.210 nan 0.000 0.483 196 G N -0.229 108.646 108.800 0.124 0.000 2.572 196 G HA2 -0.231 3.732 3.960 0.005 0.000 0.214 196 G HA3 -0.231 3.732 3.960 0.005 0.000 0.214 196 G C 1.291 176.254 174.900 0.105 0.000 1.246 196 G CA 0.365 45.523 45.100 0.097 0.000 0.835 196 G HN 0.440 nan 8.290 nan 0.000 0.551 197 Q N -0.533 119.328 119.800 0.102 0.000 2.500 197 Q HA -0.092 4.251 4.340 0.005 0.000 0.213 197 Q C 1.928 178.009 176.000 0.135 0.000 0.974 197 Q CA 0.887 56.747 55.803 0.095 0.000 0.918 197 Q CB -0.057 28.726 28.738 0.076 0.000 0.980 197 Q HN 0.751 nan 8.270 nan 0.000 0.505 198 H N 0.048 119.155 119.070 0.063 0.000 2.273 198 H HA 0.068 4.627 4.556 0.005 0.000 0.311 198 H C 1.762 177.138 175.328 0.079 0.000 1.057 198 H CA 1.666 57.760 56.048 0.076 0.000 1.360 198 H CB 0.149 29.957 29.762 0.077 0.000 1.414 198 H HN 0.056 nan 8.280 nan 0.000 0.516 199 R N -0.453 120.060 120.500 0.021 0.000 2.133 199 R HA -0.149 4.194 4.340 0.005 0.000 0.247 199 R C 2.172 178.444 176.300 -0.047 0.000 1.151 199 R CA 1.974 58.044 56.100 -0.050 0.000 0.971 199 R CB -0.493 29.839 30.300 0.052 0.000 0.866 199 R HN 0.443 nan 8.270 nan 0.000 0.447 200 T N 0.659 115.216 114.554 0.004 0.000 2.746 200 T HA -0.117 4.236 4.350 0.005 0.000 0.267 200 T C 1.691 176.409 174.700 0.031 0.000 1.039 200 T CA 1.215 63.328 62.100 0.021 0.000 1.142 200 T CB -0.070 68.822 68.868 0.040 0.000 0.866 200 T HN 0.060 nan 8.240 nan 0.000 0.444 201 K N 0.480 120.901 120.400 0.035 0.000 2.217 201 K HA 0.163 4.485 4.320 0.005 0.000 0.202 201 K C 1.909 178.549 176.600 0.067 0.000 1.051 201 K CA 0.461 56.824 56.287 0.128 0.000 0.952 201 K CB -0.292 32.307 32.500 0.165 0.000 0.736 201 K HN 0.235 nan 8.250 nan 0.000 0.453 202 I N 0.489 120.995 120.570 -0.106 0.000 2.339 202 I HA -0.113 4.060 4.170 0.005 0.000 0.245 202 I C 2.065 178.121 176.117 -0.103 0.000 1.096 202 I CA 1.023 62.228 61.300 -0.159 0.000 1.408 202 I CB -0.677 37.174 38.000 -0.248 0.000 1.092 202 I HN 0.273 nan 8.210 nan 0.000 0.423 203 E N 1.012 121.173 120.200 -0.065 0.000 2.204 203 E HA -0.246 4.107 4.350 0.005 0.000 0.195 203 E C 1.914 178.507 176.600 -0.011 0.000 0.990 203 E CA 0.936 57.314 56.400 -0.035 0.000 0.821 203 E CB 0.175 29.863 29.700 -0.021 0.000 0.750 203 E HN 0.505 nan 8.360 nan 0.000 0.477 204 E N 0.296 120.505 120.200 0.015 0.000 2.006 204 E HA -0.164 4.189 4.350 0.005 0.000 0.192 204 E C 2.237 178.856 176.600 0.031 0.000 0.993 204 E CA 0.639 57.084 56.400 0.076 0.000 0.808 204 E CB -0.231 29.575 29.700 0.177 0.000 0.764 204 E HN 0.172 nan 8.360 nan 0.000 0.449 205 L N 1.838 122.972 121.223 -0.147 0.000 2.043 205 L HA -0.230 4.112 4.340 0.005 0.000 0.212 205 L C 2.496 179.263 176.870 -0.172 0.000 1.075 205 L CA 2.022 56.576 54.840 -0.476 0.000 0.752 205 L CB -1.009 40.500 42.059 -0.918 0.000 0.891 205 L HN 0.244 nan 8.230 nan 0.000 0.432 206 R N -0.251 120.178 120.500 -0.119 0.000 2.122 206 R HA -0.252 4.091 4.340 0.005 0.000 0.236 206 R C 2.315 178.606 176.300 -0.015 0.000 1.129 206 R CA 2.536 58.597 56.100 -0.066 0.000 0.925 206 R CB -0.320 29.950 30.300 -0.049 0.000 0.850 206 R HN 0.552 nan 8.270 nan 0.000 0.431 207 Q N -1.002 118.810 119.800 0.019 0.000 2.029 207 Q HA -0.296 4.047 4.340 0.005 0.000 0.209 207 Q C 2.152 178.215 176.000 0.105 0.000 0.999 207 Q CA 2.106 57.943 55.803 0.056 0.000 0.857 207 Q CB -0.548 28.232 28.738 0.069 0.000 0.926 207 Q HN 0.568 nan 8.270 nan 0.000 0.415 208 H N 0.477 119.568 119.070 0.036 0.000 2.444 208 H HA -0.175 4.384 4.556 0.005 0.000 0.294 208 H C 1.618 177.036 175.328 0.151 0.000 1.125 208 H CA 1.806 57.912 56.048 0.096 0.000 1.230 208 H CB -0.149 29.646 29.762 0.056 0.000 1.361 208 H HN 0.161 nan 8.280 nan 0.000 0.508 209 L N -1.408 119.801 121.223 -0.024 0.000 2.130 209 L HA -0.065 4.278 4.340 0.005 0.000 0.200 209 L C 2.173 179.070 176.870 0.044 0.000 1.075 209 L CA 0.318 55.115 54.840 -0.071 0.000 0.768 209 L CB -0.349 41.649 42.059 -0.102 0.000 0.933 209 L HN 0.189 nan 8.230 nan 0.000 0.451 210 L N 0.393 121.635 121.223 0.031 0.000 2.137 210 L HA -0.246 4.096 4.340 0.005 0.000 0.213 210 L C 2.618 179.532 176.870 0.073 0.000 1.085 210 L CA 1.544 56.410 54.840 0.043 0.000 0.760 210 L CB -1.099 40.976 42.059 0.026 0.000 0.893 210 L HN 0.250 nan 8.230 nan 0.000 0.434 211 R N -0.647 119.907 120.500 0.090 0.000 2.143 211 R HA -0.254 4.088 4.340 0.005 0.000 0.239 211 R C 2.097 178.429 176.300 0.054 0.000 1.126 211 R CA 2.208 58.348 56.100 0.066 0.000 0.927 211 R CB -1.118 29.233 30.300 0.086 0.000 0.860 211 R HN 0.342 nan 8.270 nan 0.000 0.433 212 W N -0.563 120.683 121.300 -0.089 0.000 2.342 212 W HA 0.162 4.825 4.660 0.005 0.000 0.297 212 W C 0.712 177.214 176.519 -0.028 0.000 1.213 212 W CA 1.823 59.132 57.345 -0.060 0.000 1.251 212 W CB -0.435 28.982 29.460 -0.073 0.000 1.136 212 W HN 0.529 nan 8.180 nan 0.000 0.526 213 G N 0.572 109.491 108.800 0.198 0.000 2.599 213 G HA2 0.153 4.116 3.960 0.005 0.000 0.440 213 G HA3 0.153 4.116 3.960 0.005 0.000 0.440 213 G C -0.839 174.120 174.900 0.098 0.000 1.018 213 G CA -0.424 44.745 45.100 0.115 0.000 1.311 213 G HN 0.502 nan 8.290 nan 0.000 0.604 214 L N -1.216 120.039 121.223 0.053 0.000 2.462 214 L HA 0.324 4.666 4.340 0.005 0.000 0.289 214 L C 0.326 177.186 176.870 -0.018 0.000 1.351 214 L CA 0.014 54.858 54.840 0.007 0.000 0.643 214 L CB -1.147 40.884 42.059 -0.047 0.000 0.950 214 L HN 0.482 nan 8.230 nan 0.000 0.516 215 T N 1.891 116.449 114.554 0.005 0.000 2.270 215 T HA -0.105 4.248 4.350 0.005 0.000 0.316 215 T C 0.805 175.490 174.700 -0.025 0.000 1.081 215 T CA 1.622 63.720 62.100 -0.003 0.000 3.303 215 T CB -0.653 68.221 68.868 0.010 0.000 0.833 215 T HN 0.596 nan 8.240 nan 0.000 0.294 216 T N 6.536 121.070 114.554 -0.034 0.000 3.331 216 T HA 0.356 4.709 4.350 0.005 0.000 0.381 216 T C -1.864 172.815 174.700 -0.036 0.000 1.656 216 T CA -1.019 61.052 62.100 -0.049 0.000 1.453 216 T CB 0.997 69.820 68.868 -0.075 0.000 1.066 216 T HN 0.408 nan 8.240 nan 0.000 0.655 232 Y N -0.253 120.075 120.300 0.047 0.000 3.292 232 Y HA 0.092 4.645 4.550 0.004 0.000 0.361 232 Y C 0.263 176.187 175.900 0.041 0.000 0.968 232 Y CA -0.039 58.083 58.100 0.036 0.000 1.004 232 Y CB 0.027 38.503 38.460 0.028 0.000 1.333 232 Y HN 0.557 nan 8.280 nan 0.000 0.478 233 E N 0.960 121.229 120.200 0.116 0.000 2.254 233 E HA 0.657 5.010 4.350 0.005 0.000 0.261 233 E C -0.998 175.521 176.600 -0.134 0.000 1.051 233 E CA -0.592 55.810 56.400 0.002 0.000 0.902 233 E CB 2.105 31.799 29.700 -0.009 0.000 1.168 233 E HN 0.097 nan 8.360 nan 0.000 0.423 234 L N 0.498 121.546 121.223 -0.291 0.000 2.327 234 L HA 0.363 4.706 4.340 0.005 0.000 0.258 234 L C -0.566 175.933 176.870 -0.618 0.000 1.024 234 L CA -0.552 54.143 54.840 -0.241 0.000 0.825 234 L CB 1.495 43.584 42.059 0.050 0.000 1.386 234 L HN 0.446 nan 8.230 nan 0.000 0.417 235 H N 0.444 119.591 119.070 0.127 0.000 2.596 235 H HA 0.228 4.786 4.556 0.005 0.000 0.240 235 H C -2.189 172.910 175.328 -0.381 0.000 1.406 235 H CA -1.296 54.718 56.048 -0.058 0.000 1.504 235 H CB 1.085 30.843 29.762 -0.005 0.000 1.688 235 H HN 0.292 nan 8.280 nan 0.000 0.546 236 P HA -0.136 nan 4.420 nan 0.000 0.226 236 P C 1.155 177.900 177.300 -0.925 0.000 1.146 236 P CA 1.168 63.512 63.100 -1.260 0.000 0.773 236 P CB 0.280 31.534 31.700 -0.743 0.000 0.772 237 D N -1.694 118.418 120.400 -0.481 0.000 2.325 237 D HA -0.031 4.612 4.640 0.005 0.000 0.234 237 D C 0.939 177.104 176.300 -0.225 0.000 1.122 237 D CA 0.340 54.163 54.000 -0.296 0.000 0.850 237 D CB -0.025 40.673 40.800 -0.170 0.000 0.921 237 D HN 0.066 nan 8.370 nan 0.000 0.513 238 K N 0.160 120.381 120.400 -0.298 0.000 2.481 238 K HA 0.128 4.450 4.320 0.005 0.000 0.210 238 K C -0.027 176.639 176.600 0.111 0.000 1.161 238 K CA -0.058 56.194 56.287 -0.058 0.000 1.023 238 K CB 1.095 33.631 32.500 0.060 0.000 0.971 238 K HN 0.330 nan 8.250 nan 0.000 0.577 239 W N 0.816 122.142 121.300 0.045 0.000 2.839 239 W HA 0.429 5.092 4.660 0.005 0.000 0.334 239 W C 0.020 176.556 176.519 0.028 0.000 1.064 239 W CA -0.900 56.478 57.345 0.054 0.000 1.236 239 W CB 0.526 30.038 29.460 0.086 0.000 1.405 239 W HN -0.079 nan 8.180 nan 0.000 0.478 240 T N -1.262 113.473 114.554 0.301 0.000 3.680 240 T HA 0.293 4.646 4.350 0.005 0.000 0.299 240 T C -0.261 174.553 174.700 0.189 0.000 0.922 240 T CA 0.679 62.900 62.100 0.202 0.000 1.100 240 T CB 1.071 69.999 68.868 0.100 0.000 1.149 240 T HN 0.794 nan 8.240 nan 0.000 0.507 241 V N 0.368 120.379 119.914 0.161 0.000 3.143 241 V HA 0.545 4.667 4.120 0.005 0.000 0.264 241 V C -2.423 173.741 176.094 0.116 0.000 1.874 241 V CA -0.694 61.685 62.300 0.133 0.000 0.968 241 V CB 2.082 33.993 31.823 0.147 0.000 1.351 241 V HN 0.554 nan 8.190 nan 0.000 0.459 242 Q N 2.696 122.560 119.800 0.107 0.000 2.456 242 Q HA 0.617 4.960 4.340 0.005 0.000 0.284 242 Q C -2.826 173.243 176.000 0.114 0.000 1.061 242 Q CA -1.561 54.299 55.803 0.095 0.000 0.799 242 Q CB 2.678 31.457 28.738 0.069 0.000 1.445 242 Q HN 0.726 nan 8.270 nan 0.000 0.411 243 P HA 0.347 nan 4.420 nan 0.000 0.278 243 P C -0.445 176.871 177.300 0.026 0.000 1.258 243 P CA -0.473 62.680 63.100 0.087 0.000 0.811 243 P CB 1.040 32.774 31.700 0.056 0.000 1.063 244 I N 1.719 122.289 120.570 -0.001 0.000 2.301 244 I HA 0.150 4.323 4.170 0.005 0.000 0.292 244 I C 0.558 176.575 176.117 -0.166 0.000 1.046 244 I CA -0.660 60.524 61.300 -0.193 0.000 1.282 244 I CB 0.912 38.715 38.000 -0.328 0.000 1.409 244 I HN 0.077 nan 8.210 nan 0.000 0.484 245 V N 8.311 128.127 119.914 -0.163 0.000 2.432 245 V HA 0.307 4.430 4.120 0.005 0.000 0.275 245 V C -0.097 175.937 176.094 -0.100 0.000 1.043 245 V CA -0.494 61.746 62.300 -0.099 0.000 0.925 245 V CB 1.493 33.279 31.823 -0.062 0.000 0.985 245 V HN 0.423 nan 8.190 nan 0.000 0.466 246 L N 9.055 130.251 121.223 -0.046 0.000 2.375 246 L HA 0.541 4.884 4.340 0.005 0.000 0.271 246 L C -1.639 175.269 176.870 0.063 0.000 1.107 246 L CA -1.344 53.500 54.840 0.007 0.000 0.806 246 L CB 0.296 42.376 42.059 0.035 0.000 1.146 246 L HN 0.539 nan 8.230 nan 0.000 0.447 247 P HA 0.159 nan 4.420 nan 0.000 0.278 247 P C -1.152 176.292 177.300 0.241 0.000 1.270 247 P CA -0.323 62.852 63.100 0.125 0.000 0.800 247 P CB 0.355 32.137 31.700 0.137 0.000 1.142 248 E N -0.500 119.760 120.200 0.101 0.000 2.647 248 E HA 0.131 4.484 4.350 0.005 0.000 0.387 248 E C -1.229 175.291 176.600 -0.133 0.000 0.996 248 E CA -0.387 56.123 56.400 0.184 0.000 0.735 248 E CB 0.206 29.987 29.700 0.134 0.000 1.559 248 E HN 0.219 nan 8.360 nan 0.000 0.385 249 K N 1.610 121.678 120.400 -0.554 0.000 2.288 249 K HA 0.403 4.726 4.320 0.005 0.000 0.234 249 K C 0.200 176.566 176.600 -0.390 0.000 1.037 249 K CA -0.915 54.982 56.287 -0.651 0.000 0.914 249 K CB 0.988 32.823 32.500 -1.107 0.000 1.197 249 K HN 0.211 nan 8.250 nan 0.000 0.471 250 D N 0.572 120.800 120.400 -0.288 0.000 2.107 250 D HA -0.077 4.566 4.640 0.005 0.000 0.204 250 D C 0.465 176.715 176.300 -0.084 0.000 0.978 250 D CA 1.298 55.230 54.000 -0.112 0.000 0.852 250 D CB 0.043 40.792 40.800 -0.085 0.000 1.008 250 D HN 0.501 nan 8.370 nan 0.000 0.458 251 S N -0.417 115.184 115.700 -0.164 0.000 2.472 251 S HA 0.477 4.950 4.470 0.005 0.000 0.303 251 S C -1.144 173.364 174.600 -0.153 0.000 1.099 251 S CA -0.916 57.256 58.200 -0.047 0.000 1.077 251 S CB 1.134 64.323 63.200 -0.018 0.000 1.031 251 S HN 0.096 nan 8.310 nan 0.000 0.487 252 W N 2.092 123.389 121.300 -0.006 0.000 2.429 252 W HA 0.523 5.186 4.660 0.005 0.000 0.314 252 W C 0.711 177.228 176.519 -0.005 0.000 1.062 252 W CA -0.530 56.812 57.345 -0.006 0.000 1.211 252 W CB 1.439 30.896 29.460 -0.005 0.000 1.305 252 W HN 0.857 nan 8.180 nan 0.000 0.476 253 T N -1.827 112.838 114.554 0.184 0.000 2.862 253 T HA 0.291 4.643 4.350 0.005 0.000 0.276 253 T C 0.978 175.753 174.700 0.126 0.000 0.974 253 T CA -0.787 61.383 62.100 0.115 0.000 0.966 253 T CB 1.035 69.937 68.868 0.057 0.000 1.072 253 T HN 0.199 nan 8.240 nan 0.000 0.538 254 V N 1.283 121.245 119.914 0.080 0.000 2.287 254 V HA -0.230 3.893 4.120 0.005 0.000 0.248 254 V C 2.796 178.931 176.094 0.068 0.000 1.053 254 V CA 2.332 64.670 62.300 0.064 0.000 1.027 254 V CB -1.255 30.592 31.823 0.041 0.000 0.646 254 V HN 0.993 nan 8.190 nan 0.000 0.447 255 N N -0.173 118.563 118.700 0.060 0.000 2.025 255 N HA -0.246 4.497 4.740 0.005 0.000 0.194 255 N C 1.640 177.200 175.510 0.085 0.000 1.044 255 N CA 1.765 54.848 53.050 0.056 0.000 0.851 255 N CB -0.117 38.393 38.487 0.038 0.000 1.036 255 N HN 0.455 nan 8.380 nan 0.000 0.422 256 D N 1.034 121.503 120.400 0.115 0.000 2.160 256 D HA -0.192 4.451 4.640 0.005 0.000 0.189 256 D C 2.077 178.527 176.300 0.250 0.000 1.003 256 D CA 0.991 55.107 54.000 0.193 0.000 0.846 256 D CB -0.432 40.518 40.800 0.251 0.000 0.949 256 D HN 0.334 nan 8.370 nan 0.000 0.446 257 I N 1.105 121.807 120.570 0.220 0.000 2.163 257 I HA -0.252 3.921 4.170 0.005 0.000 0.243 257 I C 2.418 178.575 176.117 0.067 0.000 1.085 257 I CA 1.177 62.542 61.300 0.108 0.000 1.347 257 I CB -1.308 36.719 38.000 0.044 0.000 1.044 257 I HN 0.179 nan 8.210 nan 0.000 0.408 258 Q N 1.005 120.844 119.800 0.064 0.000 1.985 258 Q HA -0.256 4.086 4.340 0.005 0.000 0.207 258 Q C 2.264 178.297 176.000 0.054 0.000 0.996 258 Q CA 2.071 57.902 55.803 0.046 0.000 0.851 258 Q CB -0.261 28.502 28.738 0.041 0.000 0.921 258 Q HN 0.530 nan 8.270 nan 0.000 0.418 259 K N 0.415 120.855 120.400 0.066 0.000 2.015 259 K HA -0.233 4.090 4.320 0.005 0.000 0.216 259 K C 2.136 178.786 176.600 0.082 0.000 1.052 259 K CA 1.529 57.855 56.287 0.066 0.000 0.937 259 K CB -0.561 31.980 32.500 0.067 0.000 0.719 259 K HN 0.074 nan 8.250 nan 0.000 0.446 260 L N 1.581 122.867 121.223 0.105 0.000 2.010 260 L HA -0.236 4.107 4.340 0.005 0.000 0.219 260 L C 2.193 179.108 176.870 0.075 0.000 1.077 260 L CA 1.656 56.557 54.840 0.102 0.000 0.773 260 L CB -0.607 41.507 42.059 0.092 0.000 0.892 260 L HN 0.016 nan 8.230 nan 0.000 0.436 261 V N 0.083 120.024 119.914 0.045 0.000 2.332 261 V HA -0.250 3.872 4.120 0.005 0.000 0.248 261 V C 2.627 178.756 176.094 0.059 0.000 1.055 261 V CA 1.832 64.152 62.300 0.034 0.000 1.038 261 V CB -1.530 30.300 31.823 0.012 0.000 0.651 261 V HN 0.692 nan 8.190 nan 0.000 0.450 262 G N 0.180 109.018 108.800 0.064 0.000 2.491 262 G HA2 -0.278 3.684 3.960 0.005 0.000 0.218 262 G HA3 -0.278 3.684 3.960 0.005 0.000 0.218 262 G C 1.618 176.590 174.900 0.120 0.000 1.180 262 G CA 0.993 46.136 45.100 0.073 0.000 0.774 262 G HN 0.415 nan 8.290 nan 0.000 0.562 263 K N 0.563 121.057 120.400 0.156 0.000 1.987 263 K HA -0.048 4.274 4.320 0.005 0.000 0.216 263 K C 2.593 179.383 176.600 0.317 0.000 1.051 263 K CA 1.012 57.476 56.287 0.296 0.000 0.942 263 K CB -1.133 31.573 32.500 0.344 0.000 0.722 263 K HN 0.391 nan 8.250 nan 0.000 0.444 264 L N 1.221 122.588 121.223 0.241 0.000 1.971 264 L HA -0.279 4.064 4.340 0.005 0.000 0.215 264 L C 2.457 179.352 176.870 0.042 0.000 1.072 264 L CA 1.871 56.803 54.840 0.153 0.000 0.758 264 L CB -0.942 41.169 42.059 0.086 0.000 0.889 264 L HN 0.280 nan 8.230 nan 0.000 0.433 265 N N -0.701 118.021 118.700 0.037 0.000 2.182 265 N HA -0.295 4.448 4.740 0.005 0.000 0.192 265 N C 1.606 177.080 175.510 -0.060 0.000 1.007 265 N CA 1.866 54.909 53.050 -0.012 0.000 0.873 265 N CB -0.294 38.203 38.487 0.016 0.000 0.998 265 N HN 0.440 nan 8.380 nan 0.000 0.436 266 W N 0.410 121.575 121.300 -0.226 0.000 2.481 266 W HA 0.272 4.936 4.660 0.006 0.000 0.293 266 W C 2.284 178.447 176.519 -0.594 0.000 1.201 266 W CA 1.360 58.485 57.345 -0.366 0.000 1.328 266 W CB -0.584 28.684 29.460 -0.321 0.000 1.112 266 W HN 0.125 nan 8.180 nan 0.000 0.546 267 A N 0.219 122.776 122.820 -0.438 0.000 2.076 267 A HA -0.218 4.105 4.320 0.005 0.000 0.220 267 A C 1.939 179.255 177.584 -0.446 0.000 1.160 267 A CA 2.056 53.672 52.037 -0.702 0.000 0.653 267 A CB -1.465 17.316 19.000 -0.367 0.000 0.801 267 A HN 0.370 nan 8.150 nan 0.000 0.455 268 S N -0.783 114.709 115.700 -0.345 0.000 2.584 268 S HA -0.162 4.311 4.470 0.005 0.000 0.240 268 S C 1.496 175.848 174.600 -0.414 0.000 0.975 268 S CA 1.244 59.284 58.200 -0.266 0.000 0.949 268 S CB -0.346 62.735 63.200 -0.199 0.000 0.761 268 S HN 0.723 nan 8.310 nan 0.000 0.536 269 Q N 0.046 119.412 119.800 -0.723 0.000 2.302 269 Q HA 0.324 4.667 4.340 0.005 0.000 0.202 269 Q C 1.785 177.346 176.000 -0.732 0.000 0.936 269 Q CA 0.860 56.119 55.803 -0.907 0.000 0.886 269 Q CB -0.040 27.672 28.738 -1.710 0.000 0.986 269 Q HN 0.635 nan 8.270 nan 0.000 0.487 270 I N -1.337 118.827 120.570 -0.676 0.000 3.081 270 I HA -0.025 4.148 4.170 0.005 0.000 0.274 270 I C -0.290 175.448 176.117 -0.632 0.000 1.178 270 I CA 0.420 61.364 61.300 -0.594 0.000 1.460 270 I CB 0.605 38.251 38.000 -0.590 0.000 1.137 270 I HN 0.029 nan 8.210 nan 0.000 0.443 271 Y N 0.377 120.548 120.300 -0.215 0.000 2.402 271 Y HA 0.325 4.877 4.550 0.004 0.000 0.325 271 Y C -2.130 173.675 175.900 -0.158 0.000 1.009 271 Y CA -2.083 55.931 58.100 -0.144 0.000 1.278 271 Y CB 0.771 39.181 38.460 -0.083 0.000 1.105 271 Y HN -0.148 nan 8.280 nan 0.000 0.476 272 P HA -0.044 nan 4.420 nan 0.000 0.233 272 P C 1.524 178.805 177.300 -0.032 0.000 1.167 272 P CA 1.068 64.130 63.100 -0.063 0.000 0.770 272 P CB 0.483 32.137 31.700 -0.077 0.000 0.837 273 G N -0.464 108.337 108.800 0.002 0.000 2.572 273 G HA2 -0.068 3.895 3.960 0.005 0.000 0.216 273 G HA3 -0.068 3.895 3.960 0.005 0.000 0.216 273 G C 0.621 175.509 174.900 -0.021 0.000 1.133 273 G CA -0.143 44.951 45.100 -0.010 0.000 0.791 273 G HN 0.241 nan 8.290 nan 0.000 0.538 274 I N 1.051 121.614 120.570 -0.012 0.000 2.662 274 I HA 0.109 4.282 4.170 0.005 0.000 0.285 274 I C 0.093 176.188 176.117 -0.036 0.000 1.161 274 I CA 0.010 61.294 61.300 -0.026 0.000 1.415 274 I CB 0.910 38.906 38.000 -0.008 0.000 1.385 274 I HN -0.111 nan 8.210 nan 0.000 0.552 275 K N 4.638 125.014 120.400 -0.038 0.000 2.156 275 K HA 0.474 4.797 4.320 0.005 0.000 0.250 275 K C -0.076 176.499 176.600 -0.041 0.000 0.955 275 K CA -0.417 55.846 56.287 -0.040 0.000 0.855 275 K CB 1.995 34.471 32.500 -0.040 0.000 1.101 275 K HN 0.267 nan 8.250 nan 0.000 0.434 276 V N 3.459 123.349 119.914 -0.040 0.000 3.355 276 V HA 0.160 4.283 4.120 0.005 0.000 0.330 276 V C 0.654 176.723 176.094 -0.040 0.000 1.479 276 V CA 0.032 62.308 62.300 -0.040 0.000 1.150 276 V CB 0.133 31.938 31.823 -0.029 0.000 1.044 276 V HN 0.602 nan 8.190 nan 0.000 0.501 277 R N 0.261 120.737 120.500 -0.040 0.000 2.070 277 R HA -0.010 4.333 4.340 0.005 0.000 0.227 277 R C 2.123 178.398 176.300 -0.041 0.000 1.147 277 R CA 1.846 57.923 56.100 -0.037 0.000 0.924 277 R CB -0.769 29.511 30.300 -0.034 0.000 0.827 277 R HN 0.490 nan 8.270 nan 0.000 0.431 278 Q N 0.926 120.698 119.800 -0.047 0.000 2.118 278 Q HA -0.178 4.164 4.340 0.005 0.000 0.211 278 Q C 2.379 178.342 176.000 -0.062 0.000 0.998 278 Q CA 1.559 57.331 55.803 -0.052 0.000 0.872 278 Q CB -0.632 28.071 28.738 -0.059 0.000 0.925 278 Q HN 0.369 nan 8.270 nan 0.000 0.414 279 L N -0.526 120.653 121.223 -0.075 0.000 1.976 279 L HA -0.231 4.112 4.340 0.005 0.000 0.209 279 L C 2.781 179.616 176.870 -0.059 0.000 1.071 279 L CA 1.187 55.974 54.840 -0.088 0.000 0.746 279 L CB -0.793 41.204 42.059 -0.102 0.000 0.890 279 L HN 0.258 nan 8.230 nan 0.000 0.432 280 C N 0.061 119.335 119.300 -0.044 0.000 2.398 280 C HA -0.196 4.267 4.460 0.005 0.000 0.282 280 C C 2.859 177.834 174.990 -0.025 0.000 1.275 280 C CA 0.936 59.937 59.018 -0.029 0.000 1.797 280 C CB -0.847 26.879 27.740 -0.024 0.000 1.991 280 C HN 0.403 nan 8.230 nan 0.000 0.505 281 K N 0.272 120.655 120.400 -0.029 0.000 2.002 281 K HA -0.097 4.226 4.320 0.005 0.000 0.209 281 K C 1.816 178.404 176.600 -0.021 0.000 1.048 281 K CA 1.167 57.440 56.287 -0.023 0.000 0.930 281 K CB -0.393 32.092 32.500 -0.026 0.000 0.714 281 K HN 0.468 nan 8.250 nan 0.000 0.438 282 L N 0.795 122.002 121.223 -0.027 0.000 2.197 282 L HA -0.203 4.139 4.340 0.005 0.000 0.215 282 L C 1.571 178.435 176.870 -0.011 0.000 1.095 282 L CA 0.554 55.381 54.840 -0.021 0.000 0.764 282 L CB -0.313 41.725 42.059 -0.033 0.000 0.897 282 L HN 0.134 nan 8.230 nan 0.000 0.436 283 L N 0.007 121.223 121.223 -0.012 0.000 2.715 283 L HA 0.121 4.464 4.340 0.005 0.000 0.238 283 L C 0.702 177.571 176.870 -0.002 0.000 1.212 283 L CA 0.713 55.551 54.840 -0.003 0.000 1.017 283 L CB -0.729 41.328 42.059 -0.002 0.000 1.269 283 L HN 0.038 nan 8.230 nan 0.000 0.452 284 R N -0.384 120.113 120.500 -0.004 0.000 2.255 284 R HA 0.640 4.983 4.340 0.005 0.000 0.326 284 R C 0.188 176.488 176.300 -0.001 0.000 0.986 284 R CA 0.128 56.226 56.100 -0.003 0.000 0.847 284 R CB 1.253 31.549 30.300 -0.006 0.000 1.111 284 R HN 0.295 nan 8.270 nan 0.000 0.452 285 G N 0.310 109.111 108.800 0.001 0.000 2.346 285 G HA2 -0.131 3.831 3.960 0.005 0.000 0.294 285 G HA3 -0.131 3.831 3.960 0.005 0.000 0.294 285 G C -0.579 174.324 174.900 0.004 0.000 1.294 285 G CA -0.425 44.677 45.100 0.002 0.000 0.962 285 G HN 0.435 nan 8.290 nan 0.000 0.508 286 T N -1.059 113.498 114.554 0.005 0.000 3.438 286 T HA 0.557 4.910 4.350 0.005 0.000 0.244 286 T C 0.214 174.919 174.700 0.007 0.000 1.269 286 T CA -0.261 61.842 62.100 0.006 0.000 1.371 286 T CB -0.116 68.754 68.868 0.005 0.000 1.002 286 T HN 0.674 nan 8.240 nan 0.000 0.637 287 K N 1.263 121.668 120.400 0.009 0.000 2.202 287 K HA 0.664 4.987 4.320 0.005 0.000 0.264 287 K C 0.573 177.181 176.600 0.012 0.000 1.010 287 K CA -0.749 55.544 56.287 0.011 0.000 0.940 287 K CB 0.710 33.218 32.500 0.013 0.000 0.983 287 K HN 0.433 nan 8.250 nan 0.000 0.475 288 A N 1.891 124.718 122.820 0.012 0.000 2.445 288 A HA 0.038 4.360 4.320 0.005 0.000 0.242 288 A C 0.989 178.583 177.584 0.016 0.000 1.075 288 A CA -0.404 51.640 52.037 0.012 0.000 0.777 288 A CB 0.063 19.069 19.000 0.010 0.000 1.013 288 A HN 0.643 nan 8.150 nan 0.000 0.493 289 L N 1.881 123.113 121.223 0.015 0.000 2.141 289 L HA -0.104 4.239 4.340 0.005 0.000 0.209 289 L C 2.800 179.682 176.870 0.021 0.000 1.094 289 L CA 2.704 57.556 54.840 0.020 0.000 0.763 289 L CB -1.086 40.983 42.059 0.017 0.000 0.908 289 L HN 0.934 nan 8.230 nan 0.000 0.437 290 T N -3.574 110.989 114.554 0.015 0.000 3.085 290 T HA -0.057 4.295 4.350 0.005 0.000 0.263 290 T C 0.902 175.612 174.700 0.016 0.000 1.127 290 T CA -0.141 61.966 62.100 0.012 0.000 1.103 290 T CB -0.332 68.539 68.868 0.006 0.000 0.921 290 T HN 0.158 nan 8.240 nan 0.000 0.510 291 E N 1.818 122.030 120.200 0.020 0.000 2.452 291 E HA 0.198 4.550 4.350 0.005 0.000 0.261 291 E C -0.687 175.933 176.600 0.033 0.000 0.987 291 E CA -0.133 56.281 56.400 0.023 0.000 0.926 291 E CB 0.492 30.205 29.700 0.022 0.000 0.934 291 E HN 0.219 nan 8.360 nan 0.000 0.452 292 V N 6.278 126.212 119.914 0.033 0.000 2.407 292 V HA 0.342 4.465 4.120 0.005 0.000 0.278 292 V C 0.371 176.498 176.094 0.056 0.000 1.037 292 V CA -0.497 61.832 62.300 0.049 0.000 0.900 292 V CB 0.799 32.645 31.823 0.038 0.000 0.983 292 V HN 0.580 nan 8.190 nan 0.000 0.459 293 I N 6.701 127.319 120.570 0.081 0.000 2.433 293 I HA 0.429 4.602 4.170 0.005 0.000 0.292 293 I C -2.198 173.967 176.117 0.079 0.000 1.001 293 I CA -1.905 59.435 61.300 0.067 0.000 1.119 293 I CB 2.659 40.691 38.000 0.054 0.000 1.289 293 I HN 0.470 nan 8.210 nan 0.000 0.438 294 P HA 0.278 nan 4.420 nan 0.000 0.286 294 P C -0.839 176.472 177.300 0.019 0.000 1.269 294 P CA -0.365 62.764 63.100 0.049 0.000 0.787 294 P CB 1.225 32.944 31.700 0.033 0.000 0.920 295 L N 2.633 123.861 121.223 0.008 0.000 2.367 295 L HA 0.160 4.502 4.340 0.005 0.000 0.275 295 L C 1.071 177.916 176.870 -0.042 0.000 1.129 295 L CA -0.082 54.727 54.840 -0.051 0.000 0.839 295 L CB 0.286 42.278 42.059 -0.112 0.000 1.133 295 L HN 0.373 nan 8.230 nan 0.000 0.453 296 T N 1.908 116.430 114.554 -0.053 0.000 2.916 296 T HA -0.037 4.316 4.350 0.005 0.000 0.303 296 T C 1.086 175.759 174.700 -0.045 0.000 1.025 296 T CA -0.252 61.823 62.100 -0.041 0.000 1.142 296 T CB 1.280 70.123 68.868 -0.043 0.000 0.947 296 T HN 0.596 nan 8.240 nan 0.000 0.544 297 E N 1.936 122.117 120.200 -0.031 0.000 2.130 297 E HA -0.177 4.176 4.350 0.005 0.000 0.196 297 E C 1.745 178.323 176.600 -0.037 0.000 0.998 297 E CA 1.507 57.889 56.400 -0.029 0.000 0.806 297 E CB 0.018 29.706 29.700 -0.019 0.000 0.738 297 E HN 0.583 nan 8.360 nan 0.000 0.459 298 E N -0.262 119.916 120.200 -0.037 0.000 2.110 298 E HA -0.095 4.257 4.350 0.005 0.000 0.193 298 E C 1.802 178.370 176.600 -0.053 0.000 0.988 298 E CA 1.252 57.629 56.400 -0.039 0.000 0.804 298 E CB -0.476 29.203 29.700 -0.034 0.000 0.745 298 E HN 0.383 nan 8.360 nan 0.000 0.458 299 A N 0.986 123.766 122.820 -0.066 0.000 1.897 299 A HA -0.167 4.156 4.320 0.005 0.000 0.215 299 A C 1.973 179.491 177.584 -0.110 0.000 1.181 299 A CA 1.264 53.245 52.037 -0.094 0.000 0.620 299 A CB -0.346 18.587 19.000 -0.112 0.000 0.821 299 A HN 0.150 nan 8.150 nan 0.000 0.443 300 E N -0.455 119.686 120.200 -0.098 0.000 2.118 300 E HA -0.209 4.144 4.350 0.005 0.000 0.195 300 E C 1.969 178.527 176.600 -0.070 0.000 0.992 300 E CA 1.373 57.718 56.400 -0.093 0.000 0.804 300 E CB -0.329 29.336 29.700 -0.060 0.000 0.741 300 E HN 0.563 nan 8.360 nan 0.000 0.458 301 L N 1.634 122.823 121.223 -0.056 0.000 1.994 301 L HA -0.183 4.160 4.340 0.005 0.000 0.208 301 L C 2.352 179.191 176.870 -0.052 0.000 1.071 301 L CA 2.177 56.991 54.840 -0.045 0.000 0.745 301 L CB -0.723 41.315 42.059 -0.036 0.000 0.892 301 L HN 0.058 nan 8.230 nan 0.000 0.431 302 E N -0.224 119.940 120.200 -0.060 0.000 2.048 302 E HA -0.316 4.037 4.350 0.005 0.000 0.202 302 E C 2.328 178.886 176.600 -0.070 0.000 1.021 302 E CA 2.401 58.764 56.400 -0.062 0.000 0.825 302 E CB -0.551 29.108 29.700 -0.068 0.000 0.756 302 E HN 0.611 nan 8.360 nan 0.000 0.454 303 L N 0.265 121.433 121.223 -0.092 0.000 2.013 303 L HA -0.257 4.086 4.340 0.005 0.000 0.212 303 L C 2.602 179.430 176.870 -0.070 0.000 1.073 303 L CA 1.640 56.419 54.840 -0.101 0.000 0.753 303 L CB -0.502 41.463 42.059 -0.157 0.000 0.890 303 L HN 0.364 nan 8.230 nan 0.000 0.432 304 A N -0.584 122.201 122.820 -0.059 0.000 1.917 304 A HA -0.297 4.025 4.320 0.005 0.000 0.219 304 A C 2.060 179.619 177.584 -0.042 0.000 1.182 304 A CA 2.110 54.123 52.037 -0.040 0.000 0.633 304 A CB -0.602 18.379 19.000 -0.032 0.000 0.819 304 A HN 0.596 nan 8.150 nan 0.000 0.448 305 E N -0.373 119.800 120.200 -0.046 0.000 2.051 305 E HA -0.182 4.171 4.350 0.005 0.000 0.192 305 E C 1.866 178.429 176.600 -0.062 0.000 0.991 305 E CA 1.140 57.512 56.400 -0.047 0.000 0.799 305 E CB -0.190 29.484 29.700 -0.044 0.000 0.748 305 E HN 0.597 nan 8.360 nan 0.000 0.449 306 N N 0.854 119.515 118.700 -0.066 0.000 2.084 306 N HA -0.143 4.600 4.740 0.005 0.000 0.190 306 N C 1.729 177.183 175.510 -0.093 0.000 1.030 306 N CA 0.931 53.934 53.050 -0.079 0.000 0.849 306 N CB -0.335 38.118 38.487 -0.056 0.000 1.012 306 N HN 0.125 nan 8.380 nan 0.000 0.423 307 R N 0.732 121.193 120.500 -0.065 0.000 2.096 307 R HA -0.153 4.190 4.340 0.005 0.000 0.240 307 R C 1.995 178.253 176.300 -0.070 0.000 1.139 307 R CA 1.315 57.382 56.100 -0.055 0.000 0.952 307 R CB -0.227 30.055 30.300 -0.030 0.000 0.854 307 R HN 0.216 nan 8.270 nan 0.000 0.436 308 E N 0.786 120.948 120.200 -0.064 0.000 2.038 308 E HA -0.148 4.205 4.350 0.005 0.000 0.195 308 E C 1.853 178.398 176.600 -0.092 0.000 1.000 308 E CA 1.275 57.641 56.400 -0.058 0.000 0.803 308 E CB -0.173 29.502 29.700 -0.042 0.000 0.750 308 E HN 0.251 nan 8.360 nan 0.000 0.448 309 I N 0.281 120.767 120.570 -0.140 0.000 2.091 309 I HA -0.321 3.851 4.170 0.005 0.000 0.239 309 I C 2.240 178.122 176.117 -0.392 0.000 1.061 309 I CA 1.183 62.344 61.300 -0.232 0.000 1.317 309 I CB -0.467 37.363 38.000 -0.284 0.000 1.031 309 I HN 0.142 nan 8.210 nan 0.000 0.401 310 L N 0.553 121.502 121.223 -0.456 0.000 2.349 310 L HA -0.213 4.130 4.340 0.005 0.000 0.220 310 L C 2.432 179.214 176.870 -0.148 0.000 1.130 310 L CA 1.110 55.688 54.840 -0.436 0.000 0.791 310 L CB -0.739 41.188 42.059 -0.220 0.000 0.918 310 L HN 0.286 nan 8.230 nan 0.000 0.444 311 K N 0.308 120.652 120.400 -0.092 0.000 2.160 311 K HA -0.109 4.213 4.320 0.005 0.000 0.206 311 K C 0.326 176.954 176.600 0.047 0.000 1.047 311 K CA 1.110 57.390 56.287 -0.012 0.000 0.930 311 K CB 0.026 32.522 32.500 -0.007 0.000 0.720 311 K HN 0.474 nan 8.250 nan 0.000 0.450 312 E N -0.062 120.185 120.200 0.078 0.000 2.336 312 E HA 0.255 4.608 4.350 0.005 0.000 0.267 312 E C -2.656 174.109 176.600 0.276 0.000 0.906 312 E CA -2.463 54.031 56.400 0.157 0.000 0.781 312 E CB 1.837 31.630 29.700 0.156 0.000 1.261 312 E HN -0.070 nan 8.360 nan 0.000 0.436 313 P HA -0.060 nan 4.420 nan 0.000 0.266 313 P C 0.108 177.578 177.300 0.283 0.000 1.195 313 P CA -0.080 63.195 63.100 0.291 0.000 0.768 313 P CB 0.663 32.492 31.700 0.215 0.000 0.838 314 V N 4.798 124.792 119.914 0.134 0.000 3.061 314 V HA -0.083 4.040 4.120 0.005 0.000 0.306 314 V C 0.599 176.791 176.094 0.163 0.000 1.118 314 V CA 0.329 62.623 62.300 -0.010 0.000 1.231 314 V CB -0.511 31.111 31.823 -0.335 0.000 0.956 314 V HN 0.537 nan 8.190 nan 0.000 0.499 315 H N 3.714 122.809 119.070 0.041 0.000 2.546 315 H HA 0.471 5.030 4.556 0.005 0.000 0.365 315 H C 1.207 176.555 175.328 0.034 0.000 1.220 315 H CA -0.278 55.801 56.048 0.051 0.000 1.386 315 H CB 0.825 30.621 29.762 0.056 0.000 1.510 315 H HN 1.185 nan 8.280 nan 0.000 0.591 316 G N 0.648 109.556 108.800 0.180 0.000 2.225 316 G HA2 -0.242 3.721 3.960 0.005 0.000 0.264 316 G HA3 -0.242 3.721 3.960 0.005 0.000 0.264 316 G C -0.060 174.898 174.900 0.097 0.000 1.060 316 G CA 0.366 45.548 45.100 0.137 0.000 0.833 316 G HN 0.620 nan 8.290 nan 0.000 0.498 317 V N -1.311 118.664 119.914 0.102 0.000 2.293 317 V HA 0.767 4.890 4.120 0.005 0.000 0.275 317 V C -0.102 176.063 176.094 0.120 0.000 1.021 317 V CA -1.395 60.931 62.300 0.042 0.000 0.815 317 V CB 0.043 31.905 31.823 0.065 0.000 1.025 317 V HN 1.038 nan 8.190 nan 0.000 0.448 318 Y N 2.870 123.220 120.300 0.082 0.000 2.377 318 Y HA 0.727 5.280 4.550 0.005 0.000 0.339 318 Y C -0.666 175.296 175.900 0.103 0.000 1.011 318 Y CA -2.608 55.554 58.100 0.103 0.000 1.093 318 Y CB 1.255 39.752 38.460 0.062 0.000 1.201 318 Y HN 0.666 nan 8.280 nan 0.000 0.455 319 Y N 4.366 124.822 120.300 0.260 0.000 2.539 319 Y HA 0.269 4.821 4.550 0.004 0.000 0.352 319 Y C -0.417 175.601 175.900 0.196 0.000 1.004 319 Y CA -0.422 57.745 58.100 0.111 0.000 1.278 319 Y CB 0.265 38.806 38.460 0.135 0.000 1.136 319 Y HN 0.807 nan 8.280 nan 0.000 0.528 320 D N 8.440 128.599 120.400 -0.402 0.000 2.280 320 D HA 0.219 4.862 4.640 0.005 0.000 0.243 320 D C -2.171 173.668 176.300 -0.768 0.000 1.129 320 D CA -2.413 51.408 54.000 -0.298 0.000 0.848 320 D CB 2.131 42.942 40.800 0.018 0.000 1.107 320 D HN 0.375 nan 8.370 nan 0.000 0.471 321 P HA -0.026 nan 4.420 nan 0.000 0.240 321 P C 1.228 178.429 177.300 -0.164 0.000 1.190 321 P CA 0.425 63.305 63.100 -0.366 0.000 0.781 321 P CB 0.221 31.944 31.700 0.038 0.000 0.931 322 S N -1.317 114.309 115.700 -0.123 0.000 2.447 322 S HA -0.045 4.428 4.470 0.005 0.000 0.233 322 S C 0.793 175.341 174.600 -0.086 0.000 1.006 322 S CA 0.708 58.873 58.200 -0.058 0.000 0.957 322 S CB -0.693 62.490 63.200 -0.028 0.000 0.773 322 S HN 0.108 nan 8.310 nan 0.000 0.507 323 K N 1.139 121.448 120.400 -0.151 0.000 2.267 323 K HA 0.473 4.796 4.320 0.005 0.000 0.246 323 K C -1.237 175.249 176.600 -0.190 0.000 0.954 323 K CA -0.933 55.264 56.287 -0.149 0.000 0.824 323 K CB 0.907 33.321 32.500 -0.143 0.000 1.167 323 K HN -0.010 nan 8.250 nan 0.000 0.431 324 D N 1.020 121.326 120.400 -0.158 0.000 2.390 324 D HA 0.028 4.670 4.640 0.005 0.000 0.236 324 D C -0.691 175.467 176.300 -0.237 0.000 1.189 324 D CA -0.019 53.878 54.000 -0.172 0.000 0.887 324 D CB 0.447 41.158 40.800 -0.148 0.000 1.198 324 D HN 0.100 nan 8.370 nan 0.000 0.444 325 L N 1.776 122.844 121.223 -0.258 0.000 2.296 325 L HA 0.428 4.771 4.340 0.005 0.000 0.286 325 L C -0.744 175.875 176.870 -0.419 0.000 1.023 325 L CA -0.251 54.377 54.840 -0.353 0.000 0.812 325 L CB 0.846 42.692 42.059 -0.356 0.000 1.223 325 L HN 0.294 nan 8.230 nan 0.000 0.421 326 I N 3.954 124.179 120.570 -0.575 0.000 2.525 326 I HA 0.692 4.865 4.170 0.005 0.000 0.301 326 I C -0.183 175.467 176.117 -0.778 0.000 0.992 326 I CA -0.766 60.105 61.300 -0.716 0.000 1.162 326 I CB 1.918 39.346 38.000 -0.953 0.000 1.332 326 I HN 0.721 nan 8.210 nan 0.000 0.458 327 A N 5.373 127.769 122.820 -0.708 0.000 2.375 327 A HA 0.517 4.840 4.320 0.005 0.000 0.291 327 A C -0.715 176.630 177.584 -0.398 0.000 1.160 327 A CA -0.562 51.090 52.037 -0.641 0.000 0.747 327 A CB 0.783 19.115 19.000 -1.114 0.000 1.170 327 A HN 0.729 nan 8.150 nan 0.000 0.458 328 E N 1.403 121.516 120.200 -0.146 0.000 2.248 328 E HA 0.668 5.021 4.350 0.005 0.000 0.272 328 E C -1.060 175.582 176.600 0.070 0.000 1.008 328 E CA -0.477 55.925 56.400 0.004 0.000 0.856 328 E CB 1.900 31.672 29.700 0.120 0.000 1.120 328 E HN 0.630 nan 8.360 nan 0.000 0.397 329 I N 2.190 122.830 120.570 0.116 0.000 2.569 329 I HA 0.157 4.330 4.170 0.005 0.000 0.290 329 I C -1.161 175.098 176.117 0.237 0.000 1.088 329 I CA -0.812 60.613 61.300 0.208 0.000 1.047 329 I CB 2.071 40.202 38.000 0.218 0.000 1.237 329 I HN 0.303 nan 8.210 nan 0.000 0.421 330 Q N 4.930 124.884 119.800 0.258 0.000 2.331 330 Q HA 0.372 4.715 4.340 0.005 0.000 0.267 330 Q C -0.581 175.518 176.000 0.165 0.000 1.006 330 Q CA -0.675 55.244 55.803 0.192 0.000 0.818 330 Q CB 2.147 30.973 28.738 0.146 0.000 1.276 330 Q HN 0.335 nan 8.270 nan 0.000 0.450 331 K N 1.871 122.265 120.400 -0.010 0.000 2.368 331 K HA 0.062 4.385 4.320 0.005 0.000 0.282 331 K C -0.028 176.345 176.600 -0.379 0.000 1.035 331 K CA 0.109 56.051 56.287 -0.574 0.000 0.973 331 K CB 0.655 32.745 32.500 -0.683 0.000 0.957 331 K HN 0.543 nan 8.250 nan 0.000 0.474 332 Q N 2.334 121.863 119.800 -0.452 0.000 2.217 332 Q HA 0.153 4.496 4.340 0.005 0.000 0.217 332 Q C 0.352 176.202 176.000 -0.250 0.000 0.844 332 Q CA 0.434 56.096 55.803 -0.235 0.000 0.957 332 Q CB 1.181 29.849 28.738 -0.115 0.000 1.127 332 Q HN 1.032 nan 8.270 nan 0.000 0.503 333 G N 1.620 110.192 108.800 -0.379 0.000 2.781 333 G HA2 -0.287 3.676 3.960 0.005 0.000 0.683 333 G HA3 -0.287 3.676 3.960 0.005 0.000 0.683 333 G C -0.378 174.408 174.900 -0.191 0.000 1.390 333 G CA -0.173 44.773 45.100 -0.256 0.000 0.850 333 G HN 0.270 nan 8.290 nan 0.000 0.557 334 Q N -1.340 118.390 119.800 -0.116 0.000 2.468 334 Q HA -0.167 4.176 4.340 0.005 0.000 0.289 334 Q C 1.783 177.755 176.000 -0.047 0.000 1.299 334 Q CA 2.125 57.890 55.803 -0.063 0.000 0.838 334 Q CB -1.635 27.072 28.738 -0.053 0.000 1.195 334 Q HN 2.861 nan 8.270 nan 0.000 0.456 335 G N -0.658 108.119 108.800 -0.038 0.000 2.228 335 G HA2 -0.391 3.572 3.960 0.005 0.000 0.270 335 G HA3 -0.391 3.572 3.960 0.005 0.000 0.270 335 G C 0.148 175.107 174.900 0.098 0.000 0.976 335 G CA 0.965 46.113 45.100 0.079 0.000 0.636 335 G HN 0.392 nan 8.290 nan 0.000 0.542 336 Q N -0.908 118.842 119.800 -0.083 0.000 2.340 336 Q HA 0.582 4.925 4.340 0.005 0.000 0.249 336 Q C -0.569 175.314 176.000 -0.195 0.000 0.957 336 Q CA 0.288 56.072 55.803 -0.033 0.000 0.882 336 Q CB 0.409 29.111 28.738 -0.059 0.000 1.235 336 Q HN 0.442 nan 8.270 nan 0.000 0.439 337 W N 0.251 121.635 121.300 0.140 0.000 3.372 337 W HA 0.447 5.110 4.660 0.004 0.000 0.315 337 W C -0.942 175.706 176.519 0.216 0.000 1.223 337 W CA -0.669 56.790 57.345 0.191 0.000 1.202 337 W CB 1.406 31.031 29.460 0.275 0.000 1.367 337 W HN 0.598 nan 8.180 nan 0.000 0.531 338 T N -0.322 114.479 114.554 0.412 0.000 2.907 338 T HA 0.843 5.196 4.350 0.005 0.000 0.292 338 T C -1.213 173.660 174.700 0.288 0.000 1.043 338 T CA -0.741 61.523 62.100 0.274 0.000 1.003 338 T CB 2.025 70.978 68.868 0.141 0.000 1.084 338 T HN 0.515 nan 8.240 nan 0.000 0.483 339 Y N -0.612 119.708 120.300 0.033 0.000 2.615 339 Y HA 0.839 5.391 4.550 0.004 0.000 0.341 339 Y C -1.578 174.256 175.900 -0.109 0.000 1.089 339 Y CA -1.454 56.626 58.100 -0.033 0.000 1.049 339 Y CB 1.520 39.975 38.460 -0.008 0.000 1.296 339 Y HN 0.639 nan 8.280 nan 0.000 0.470 340 Q N 1.970 121.775 119.800 0.008 0.000 2.284 340 Q HA 0.611 4.953 4.340 0.005 0.000 0.269 340 Q C -1.600 174.464 176.000 0.107 0.000 1.026 340 Q CA -0.471 55.319 55.803 -0.021 0.000 0.831 340 Q CB 3.082 31.762 28.738 -0.097 0.000 1.322 340 Q HN 0.770 nan 8.270 nan 0.000 0.419 341 I N 3.452 124.093 120.570 0.118 0.000 2.412 341 I HA 0.670 4.843 4.170 0.005 0.000 0.296 341 I C -0.953 175.190 176.117 0.044 0.000 0.987 341 I CA -1.034 60.261 61.300 -0.008 0.000 1.180 341 I CB 0.791 38.825 38.000 0.057 0.000 1.340 341 I HN 0.677 nan 8.210 nan 0.000 0.455 342 Y N 2.867 123.068 120.300 -0.165 0.000 2.662 342 Y HA 0.355 4.907 4.550 0.004 0.000 0.334 342 Y C -0.727 175.044 175.900 -0.216 0.000 1.185 342 Y CA -1.050 56.948 58.100 -0.169 0.000 1.074 342 Y CB 0.960 39.337 38.460 -0.138 0.000 1.330 342 Y HN 0.524 nan 8.280 nan 0.000 0.458 343 Q N 0.469 120.258 119.800 -0.018 0.000 2.246 343 Q HA 0.310 4.652 4.340 0.005 0.000 0.222 343 Q C -0.756 175.268 176.000 0.040 0.000 0.851 343 Q CA 0.156 55.888 55.803 -0.119 0.000 0.945 343 Q CB 1.847 30.453 28.738 -0.220 0.000 1.122 343 Q HN 0.729 nan 8.270 nan 0.000 0.508 344 E N 1.620 121.927 120.200 0.179 0.000 2.311 344 E HA 0.221 4.574 4.350 0.005 0.000 0.281 344 E C -2.723 173.757 176.600 -0.201 0.000 0.905 344 E CA -2.447 53.959 56.400 0.010 0.000 0.778 344 E CB 2.199 31.841 29.700 -0.096 0.000 1.240 344 E HN -0.162 nan 8.360 nan 0.000 0.410 345 P HA -0.102 nan 4.420 nan 0.000 0.263 345 P C -0.118 176.733 177.300 -0.749 0.000 1.175 345 P CA 0.872 63.347 63.100 -1.041 0.000 0.761 345 P CB 0.069 31.174 31.700 -0.993 0.000 0.794 346 F N -0.409 119.281 119.950 -0.433 0.000 2.748 346 F HA -0.224 4.306 4.527 0.004 0.000 0.370 346 F C 0.816 176.474 175.800 -0.238 0.000 0.620 346 F CA 0.770 58.581 58.000 -0.316 0.000 1.233 346 F CB -1.529 37.242 39.000 -0.383 0.000 1.708 346 F HN 0.359 nan 8.300 nan 0.000 0.298 347 K N 1.349 121.696 120.400 -0.088 0.000 2.961 347 K HA 0.237 4.559 4.320 0.005 0.000 0.187 347 K C -0.256 176.348 176.600 0.006 0.000 1.110 347 K CA -0.514 55.742 56.287 -0.052 0.000 0.968 347 K CB 0.344 32.791 32.500 -0.089 0.000 1.287 347 K HN 0.034 nan 8.250 nan 0.000 0.578 348 N N 1.308 120.045 118.700 0.062 0.000 2.416 348 N HA 0.023 4.766 4.740 0.005 0.000 0.246 348 N C 1.035 176.628 175.510 0.139 0.000 1.260 348 N CA 0.178 53.313 53.050 0.140 0.000 0.897 348 N CB 0.938 39.525 38.487 0.167 0.000 1.110 348 N HN 0.249 nan 8.380 nan 0.000 0.439 349 L N -0.365 120.959 121.223 0.168 0.000 2.408 349 L HA 0.222 4.565 4.340 0.005 0.000 0.215 349 L C 0.880 177.920 176.870 0.284 0.000 1.081 349 L CA 0.500 55.479 54.840 0.232 0.000 0.840 349 L CB 0.055 42.280 42.059 0.277 0.000 1.002 349 L HN 0.541 nan 8.230 nan 0.000 0.468 350 K N 0.086 120.641 120.400 0.259 0.000 2.575 350 K HA 0.437 4.760 4.320 0.005 0.000 0.279 350 K C -1.363 175.314 176.600 0.129 0.000 0.969 350 K CA -0.449 55.978 56.287 0.233 0.000 0.868 350 K CB 2.278 34.976 32.500 0.330 0.000 1.457 350 K HN -0.063 nan 8.250 nan 0.000 0.426 351 T N -0.925 113.636 114.554 0.011 0.000 2.894 351 T HA 0.838 5.191 4.350 0.005 0.000 0.309 351 T C -0.417 173.994 174.700 -0.482 0.000 1.208 351 T CA -0.411 61.544 62.100 -0.242 0.000 1.016 351 T CB 1.794 70.618 68.868 -0.073 0.000 1.192 351 T HN 0.841 nan 8.240 nan 0.000 0.491 352 G N 0.585 108.702 108.800 -1.139 0.000 2.559 352 G HA2 0.614 4.577 3.960 0.005 0.000 0.291 352 G HA3 0.614 4.577 3.960 0.005 0.000 0.291 352 G C -1.998 172.590 174.900 -0.520 0.000 1.424 352 G CA -0.997 43.602 45.100 -0.835 0.000 0.786 352 G HN 0.858 nan 8.290 nan 0.000 0.485 353 K N -1.243 119.186 120.400 0.049 0.000 2.295 353 K HA 0.753 5.076 4.320 0.005 0.000 0.239 353 K C -1.990 174.870 176.600 0.433 0.000 0.991 353 K CA -1.009 55.419 56.287 0.236 0.000 0.845 353 K CB 2.359 34.942 32.500 0.138 0.000 1.197 353 K HN 0.618 nan 8.250 nan 0.000 0.441 354 Y N 0.772 121.238 120.300 0.276 0.000 2.401 354 Y HA 0.536 5.089 4.550 0.004 0.000 0.330 354 Y C -1.882 174.153 175.900 0.226 0.000 1.071 354 Y CA -0.571 57.659 58.100 0.216 0.000 1.049 354 Y CB 1.864 40.425 38.460 0.167 0.000 1.239 354 Y HN 0.672 nan 8.280 nan 0.000 0.437 355 A N 7.409 129.980 122.820 -0.416 0.000 2.271 355 A HA 0.599 4.922 4.320 0.005 0.000 0.317 355 A C -0.267 176.898 177.584 -0.697 0.000 1.245 355 A CA -0.877 50.947 52.037 -0.355 0.000 0.857 355 A CB 0.353 19.261 19.000 -0.153 0.000 1.175 355 A HN 0.963 nan 8.150 nan 0.000 0.512 356 R N 2.630 122.871 120.500 -0.431 0.000 2.767 356 R HA 0.081 4.424 4.340 0.005 0.000 0.264 356 R C -0.602 175.564 176.300 -0.224 0.000 0.987 356 R CA 0.320 56.247 56.100 -0.287 0.000 1.114 356 R CB 0.094 30.385 30.300 -0.016 0.000 0.976 356 R HN 0.450 nan 8.270 nan 0.000 0.437 357 M N 3.333 122.866 119.600 -0.112 0.000 2.180 357 M HA 0.197 4.680 4.480 0.005 0.000 0.350 357 M C -0.111 176.125 176.300 -0.106 0.000 1.125 357 M CA -0.936 54.323 55.300 -0.068 0.000 1.031 357 M CB 1.410 34.013 32.600 0.006 0.000 1.623 357 M HN 0.661 nan 8.290 nan 0.000 0.451 358 R N 1.885 122.331 120.500 -0.090 0.000 3.236 358 R HA 0.124 4.467 4.340 0.005 0.000 0.350 358 R C 0.554 176.721 176.300 -0.222 0.000 0.770 358 R CA 0.860 56.880 56.100 -0.134 0.000 1.049 358 R CB -1.582 28.737 30.300 0.031 0.000 0.909 358 R HN 0.986 nan 8.270 nan 0.000 0.381 359 G N 1.150 109.598 108.800 -0.588 0.000 3.914 359 G HA2 -0.052 3.911 3.960 0.005 0.000 0.187 359 G HA3 -0.052 3.911 3.960 0.005 0.000 0.187 359 G C 0.249 174.930 174.900 -0.366 0.000 0.927 359 G CA -0.123 44.764 45.100 -0.354 0.000 0.893 359 G HN 0.689 nan 8.290 nan 0.000 0.354 360 A N 1.423 124.058 122.820 -0.309 0.000 2.916 360 A HA 0.425 4.748 4.320 0.005 0.000 0.254 360 A C 1.285 178.788 177.584 -0.135 0.000 1.544 360 A CA 0.161 52.104 52.037 -0.157 0.000 1.224 360 A CB -1.002 17.945 19.000 -0.088 0.000 1.012 360 A HN 0.490 nan 8.150 nan 0.000 0.636 361 H N 0.432 119.515 119.070 0.021 0.000 2.518 361 H HA -0.096 4.463 4.556 0.004 0.000 0.294 361 H C 1.205 176.540 175.328 0.013 0.000 1.083 361 H CA 1.865 57.923 56.048 0.017 0.000 1.264 361 H CB -0.024 29.746 29.762 0.013 0.000 1.370 361 H HN 0.707 nan 8.280 nan 0.000 0.560 362 T N -3.465 111.146 114.554 0.095 0.000 3.502 362 T HA 0.036 4.388 4.350 0.005 0.000 0.310 362 T C 0.026 174.730 174.700 0.006 0.000 0.902 362 T CA -0.572 61.559 62.100 0.051 0.000 0.964 362 T CB -0.143 68.755 68.868 0.049 0.000 1.200 362 T HN 0.028 nan 8.240 nan 0.000 0.599 363 N N 1.362 120.054 118.700 -0.013 0.000 2.518 363 N HA 0.283 5.026 4.740 0.005 0.000 0.254 363 N C -0.379 175.110 175.510 -0.036 0.000 0.979 363 N CA -0.241 52.764 53.050 -0.076 0.000 0.930 363 N CB 1.919 40.314 38.487 -0.154 0.000 1.152 363 N HN -0.033 nan 8.380 nan 0.000 0.505 364 D N 2.526 122.941 120.400 0.026 0.000 2.097 364 D HA -0.089 4.554 4.640 0.005 0.000 0.197 364 D C 1.865 178.224 176.300 0.099 0.000 0.984 364 D CA 1.150 55.263 54.000 0.188 0.000 0.826 364 D CB 0.370 41.311 40.800 0.235 0.000 0.973 364 D HN 0.375 nan 8.370 nan 0.000 0.460 365 V N 1.097 120.997 119.914 -0.023 0.000 2.392 365 V HA -0.242 3.881 4.120 0.005 0.000 0.249 365 V C 2.423 178.351 176.094 -0.276 0.000 1.059 365 V CA 1.593 63.863 62.300 -0.050 0.000 1.051 365 V CB -0.516 31.280 31.823 -0.044 0.000 0.658 365 V HN 0.181 nan 8.190 nan 0.000 0.455 366 K N 0.018 120.065 120.400 -0.588 0.000 1.991 366 K HA -0.262 4.061 4.320 0.005 0.000 0.212 366 K C 2.337 178.778 176.600 -0.264 0.000 1.049 366 K CA 2.021 57.882 56.287 -0.711 0.000 0.932 366 K CB -0.193 31.928 32.500 -0.633 0.000 0.717 366 K HN 0.544 nan 8.250 nan 0.000 0.441 367 Q N 0.838 120.542 119.800 -0.159 0.000 1.985 367 Q HA -0.218 4.125 4.340 0.005 0.000 0.207 367 Q C 2.256 178.035 176.000 -0.370 0.000 0.996 367 Q CA 2.037 57.774 55.803 -0.111 0.000 0.851 367 Q CB -0.356 28.423 28.738 0.068 0.000 0.921 367 Q HN 0.357 nan 8.270 nan 0.000 0.418 368 L N 0.377 121.264 121.223 -0.560 0.000 1.991 368 L HA -0.334 4.009 4.340 0.005 0.000 0.221 368 L C 2.285 178.996 176.870 -0.265 0.000 1.079 368 L CA 2.050 56.499 54.840 -0.651 0.000 0.778 368 L CB -0.766 41.115 42.059 -0.297 0.000 0.893 368 L HN 0.434 nan 8.230 nan 0.000 0.437 369 T N -0.489 114.077 114.554 0.019 0.000 2.570 369 T HA -0.302 4.051 4.350 0.005 0.000 0.266 369 T C 1.571 176.249 174.700 -0.036 0.000 1.071 369 T CA 2.066 64.278 62.100 0.187 0.000 1.172 369 T CB -0.336 68.660 68.868 0.213 0.000 0.864 369 T HN 0.423 nan 8.240 nan 0.000 0.421 370 E N 0.748 120.869 120.200 -0.131 0.000 2.048 370 E HA -0.211 4.142 4.350 0.005 0.000 0.202 370 E C 2.515 178.851 176.600 -0.440 0.000 1.021 370 E CA 1.299 57.569 56.400 -0.216 0.000 0.825 370 E CB -0.419 29.222 29.700 -0.098 0.000 0.756 370 E HN 0.480 nan 8.360 nan 0.000 0.454 371 A N 0.761 123.139 122.820 -0.736 0.000 1.870 371 A HA -0.295 4.028 4.320 0.005 0.000 0.219 371 A C 2.537 179.825 177.584 -0.494 0.000 1.224 371 A CA 2.363 53.830 52.037 -0.949 0.000 0.650 371 A CB -1.306 17.171 19.000 -0.873 0.000 0.836 371 A HN 0.172 nan 8.150 nan 0.000 0.454 372 V N -0.315 119.412 119.914 -0.312 0.000 2.311 372 V HA -0.433 3.689 4.120 0.005 0.000 0.256 372 V C 2.695 178.699 176.094 -0.150 0.000 1.077 372 V CA 2.714 64.882 62.300 -0.219 0.000 1.067 372 V CB -1.100 30.579 31.823 -0.240 0.000 0.659 372 V HN 0.690 nan 8.190 nan 0.000 0.451 373 Q N -0.705 119.004 119.800 -0.152 0.000 2.020 373 Q HA -0.241 4.102 4.340 0.005 0.000 0.202 373 Q C 2.377 178.358 176.000 -0.031 0.000 0.982 373 Q CA 1.811 57.578 55.803 -0.061 0.000 0.838 373 Q CB -0.163 28.423 28.738 -0.253 0.000 0.899 373 Q HN 0.512 nan 8.270 nan 0.000 0.423 374 K N 0.689 120.971 120.400 -0.197 0.000 1.987 374 K HA -0.173 4.150 4.320 0.005 0.000 0.216 374 K C 1.858 178.299 176.600 -0.265 0.000 1.051 374 K CA 1.574 57.717 56.287 -0.239 0.000 0.942 374 K CB -0.602 31.682 32.500 -0.360 0.000 0.722 374 K HN 0.181 nan 8.250 nan 0.000 0.444 375 I N 0.613 120.986 120.570 -0.329 0.000 2.143 375 I HA -0.404 3.769 4.170 0.005 0.000 0.245 375 I C 2.023 178.081 176.117 -0.098 0.000 1.068 375 I CA 1.901 63.019 61.300 -0.302 0.000 1.326 375 I CB -0.858 36.982 38.000 -0.266 0.000 1.028 375 I HN 0.226 nan 8.210 nan 0.000 0.412 376 T N -0.193 114.387 114.554 0.045 0.000 2.674 376 T HA -0.178 4.175 4.350 0.005 0.000 0.265 376 T C 1.927 176.501 174.700 -0.210 0.000 1.039 376 T CA 2.068 64.134 62.100 -0.057 0.000 1.150 376 T CB -0.584 68.144 68.868 -0.233 0.000 0.864 376 T HN 0.374 nan 8.240 nan 0.000 0.427 377 T N 2.471 116.965 114.554 -0.100 0.000 2.592 377 T HA -0.203 4.150 4.350 0.005 0.000 0.267 377 T C 1.949 176.576 174.700 -0.122 0.000 1.060 377 T CA 1.790 63.886 62.100 -0.006 0.000 1.167 377 T CB -0.494 68.439 68.868 0.107 0.000 0.863 377 T HN 0.583 nan 8.240 nan 0.000 0.431 378 E N 0.961 121.046 120.200 -0.192 0.000 2.058 378 E HA -0.132 4.221 4.350 0.005 0.000 0.194 378 E C 2.646 179.183 176.600 -0.107 0.000 0.997 378 E CA 1.496 57.773 56.400 -0.204 0.000 0.801 378 E CB -0.321 29.062 29.700 -0.528 0.000 0.746 378 E HN 0.412 nan 8.360 nan 0.000 0.450 379 S N 1.354 117.019 115.700 -0.059 0.000 2.368 379 S HA -0.212 4.261 4.470 0.005 0.000 0.226 379 S C 2.063 176.602 174.600 -0.102 0.000 1.044 379 S CA 1.243 59.510 58.200 0.112 0.000 1.062 379 S CB -0.336 62.903 63.200 0.066 0.000 0.931 379 S HN 0.185 nan 8.310 nan 0.000 0.440 380 I N 1.561 121.963 120.570 -0.280 0.000 2.087 380 I HA -0.182 3.991 4.170 0.005 0.000 0.240 380 I C 2.402 178.281 176.117 -0.397 0.000 1.054 380 I CA 1.241 62.280 61.300 -0.435 0.000 1.311 380 I CB -1.873 35.813 38.000 -0.523 0.000 1.024 380 I HN 0.163 nan 8.210 nan 0.000 0.402 381 V N 1.419 121.129 119.914 -0.340 0.000 2.219 381 V HA -0.298 3.824 4.120 0.005 0.000 0.248 381 V C 2.585 178.521 176.094 -0.264 0.000 1.053 381 V CA 1.851 64.004 62.300 -0.245 0.000 1.009 381 V CB -0.502 31.294 31.823 -0.045 0.000 0.636 381 V HN 0.218 nan 8.190 nan 0.000 0.445 382 I N -1.030 119.292 120.570 -0.413 0.000 2.076 382 I HA -0.219 3.954 4.170 0.005 0.000 0.237 382 I C 2.075 177.702 176.117 -0.817 0.000 1.059 382 I CA 2.023 62.842 61.300 -0.802 0.000 1.317 382 I CB -1.198 35.807 38.000 -1.658 0.000 1.037 382 I HN 0.480 nan 8.210 nan 0.000 0.398 383 W N 0.674 121.658 121.300 -0.527 0.000 3.005 383 W HA 0.452 5.115 4.660 0.004 0.000 0.374 383 W C 0.925 176.792 176.519 -1.087 0.000 1.076 383 W CA 0.059 56.889 57.345 -0.857 0.000 1.794 383 W CB -0.522 28.395 29.460 -0.905 0.000 1.113 383 W HN 0.361 nan 8.180 nan 0.000 0.584 384 G N 3.319 111.601 108.800 -0.863 0.000 2.334 384 G HA2 -0.307 3.656 3.960 0.005 0.000 0.279 384 G HA3 -0.307 3.656 3.960 0.005 0.000 0.279 384 G C -0.135 174.526 174.900 -0.398 0.000 0.918 384 G CA 1.095 45.841 45.100 -0.591 0.000 1.314 384 G HN 0.290 nan 8.290 nan 0.000 0.463 385 K N 0.193 120.344 120.400 -0.414 0.000 2.594 385 K HA 0.378 4.701 4.320 0.005 0.000 0.262 385 K C 0.250 176.698 176.600 -0.253 0.000 0.954 385 K CA -0.166 55.959 56.287 -0.271 0.000 0.917 385 K CB 0.621 33.072 32.500 -0.082 0.000 1.343 385 K HN 0.458 nan 8.250 nan 0.000 0.428 386 T N 2.162 116.582 114.554 -0.224 0.000 2.884 386 T HA 0.439 4.792 4.350 0.005 0.000 0.298 386 T C -2.056 172.594 174.700 -0.084 0.000 0.998 386 T CA -1.020 60.986 62.100 -0.157 0.000 1.124 386 T CB 0.853 69.671 68.868 -0.085 0.000 0.931 386 T HN 0.330 nan 8.240 nan 0.000 0.531 387 P HA 0.392 nan 4.420 nan 0.000 0.285 387 P C -0.943 176.316 177.300 -0.069 0.000 1.269 387 P CA -0.993 61.996 63.100 -0.186 0.000 0.844 387 P CB 1.275 32.732 31.700 -0.405 0.000 1.094 388 K N 1.618 121.915 120.400 -0.172 0.000 2.234 388 K HA 0.354 4.676 4.320 0.005 0.000 0.282 388 K C -0.931 175.587 176.600 -0.138 0.000 1.039 388 K CA -0.412 55.843 56.287 -0.053 0.000 0.928 388 K CB 0.115 32.542 32.500 -0.121 0.000 1.039 388 K HN 0.226 nan 8.250 nan 0.000 0.470 389 F N 2.848 122.721 119.950 -0.128 0.000 2.399 389 F HA 0.324 4.853 4.527 0.004 0.000 0.334 389 F C 0.371 176.048 175.800 -0.205 0.000 1.097 389 F CA -0.610 57.296 58.000 -0.156 0.000 1.076 389 F CB 1.466 40.378 39.000 -0.147 0.000 1.162 389 F HN 0.299 nan 8.300 nan 0.000 0.495 390 K N 4.265 124.632 120.400 -0.055 0.000 2.357 390 K HA 0.433 4.756 4.320 0.005 0.000 0.251 390 K C -1.127 175.423 176.600 -0.083 0.000 1.069 390 K CA -0.192 56.042 56.287 -0.088 0.000 0.994 390 K CB 0.519 32.987 32.500 -0.053 0.000 1.411 390 K HN 0.504 nan 8.250 nan 0.000 0.450 391 L N 4.975 126.065 121.223 -0.220 0.000 2.276 391 L HA 0.308 4.650 4.340 0.005 0.000 0.286 391 L C -1.771 175.070 176.870 -0.050 0.000 1.061 391 L CA -1.970 52.733 54.840 -0.228 0.000 0.807 391 L CB 0.781 42.468 42.059 -0.619 0.000 1.177 391 L HN 0.337 nan 8.230 nan 0.000 0.429 392 P HA 0.240 nan 4.420 nan 0.000 0.231 392 P C -0.569 176.829 177.300 0.163 0.000 1.811 392 P CA 0.355 63.532 63.100 0.129 0.000 1.051 392 P CB 0.577 32.378 31.700 0.168 0.000 1.951 393 I N -0.375 120.303 120.570 0.180 0.000 2.947 393 I HA 0.191 4.364 4.170 0.005 0.000 0.301 393 I C -1.134 175.084 176.117 0.168 0.000 1.453 393 I CA -1.006 60.412 61.300 0.197 0.000 0.984 393 I CB 2.744 40.881 38.000 0.228 0.000 1.333 393 I HN -0.080 nan 8.210 nan 0.000 0.475 394 Q N 4.296 124.130 119.800 0.057 0.000 2.314 394 Q HA 0.119 4.461 4.340 0.005 0.000 0.258 394 Q C 0.657 176.376 176.000 -0.468 0.000 0.954 394 Q CA -0.052 55.680 55.803 -0.119 0.000 0.890 394 Q CB 1.594 30.305 28.738 -0.044 0.000 1.210 394 Q HN 0.477 nan 8.270 nan 0.000 0.410 395 K N 2.688 122.511 120.400 -0.963 0.000 2.089 395 K HA -0.287 4.036 4.320 0.005 0.000 0.210 395 K C 0.902 177.183 176.600 -0.531 0.000 1.048 395 K CA 1.932 57.360 56.287 -1.430 0.000 0.926 395 K CB 0.284 32.269 32.500 -0.859 0.000 0.714 395 K HN 0.517 nan 8.250 nan 0.000 0.448 396 E N 0.077 120.099 120.200 -0.297 0.000 2.012 396 E HA -0.151 4.202 4.350 0.005 0.000 0.197 396 E C 2.059 178.593 176.600 -0.110 0.000 1.007 396 E CA 2.277 58.580 56.400 -0.162 0.000 0.816 396 E CB -0.650 28.989 29.700 -0.102 0.000 0.762 396 E HN 0.337 nan 8.360 nan 0.000 0.451 397 T N 0.654 115.207 114.554 -0.001 0.000 2.665 397 T HA -0.216 4.136 4.350 0.005 0.000 0.268 397 T C 1.396 176.247 174.700 0.250 0.000 1.035 397 T CA 1.373 63.588 62.100 0.191 0.000 1.151 397 T CB -0.543 68.500 68.868 0.293 0.000 0.862 397 T HN 0.385 nan 8.240 nan 0.000 0.438 398 W N 2.077 123.367 121.300 -0.017 0.000 2.335 398 W HA -0.155 4.507 4.660 0.004 0.000 0.311 398 W C 1.780 178.357 176.519 0.096 0.000 1.213 398 W CA 1.469 58.827 57.345 0.022 0.000 1.274 398 W CB -0.154 29.282 29.460 -0.039 0.000 1.148 398 W HN 0.418 nan 8.180 nan 0.000 0.498 399 E N -0.642 119.564 120.200 0.010 0.000 2.347 399 E HA -0.127 4.226 4.350 0.005 0.000 0.196 399 E C 1.980 178.412 176.600 -0.280 0.000 1.008 399 E CA 1.493 57.851 56.400 -0.070 0.000 0.852 399 E CB -0.178 29.457 29.700 -0.108 0.000 0.783 399 E HN 0.140 nan 8.360 nan 0.000 0.505 400 T N -0.349 113.995 114.554 -0.349 0.000 2.896 400 T HA -0.076 4.276 4.350 0.005 0.000 0.263 400 T C 0.853 175.124 174.700 -0.714 0.000 1.050 400 T CA 0.757 62.443 62.100 -0.690 0.000 1.140 400 T CB 0.037 68.172 68.868 -1.221 0.000 0.877 400 T HN 0.354 nan 8.240 nan 0.000 0.457 401 W N -0.101 121.115 121.300 -0.139 0.000 2.592 401 W HA 0.261 4.923 4.660 0.003 0.000 0.306 401 W C 1.794 178.218 176.519 -0.158 0.000 0.991 401 W CA -0.997 56.291 57.345 -0.095 0.000 1.430 401 W CB -0.525 29.011 29.460 0.127 0.000 1.017 401 W HN 0.368 nan 8.180 nan 0.000 0.557 402 W N 2.379 123.427 121.300 -0.419 0.000 2.308 402 W HA -0.275 4.387 4.660 0.004 0.000 0.301 402 W C 1.535 177.912 176.519 -0.237 0.000 1.220 402 W CA 2.541 59.458 57.345 -0.714 0.000 1.240 402 W CB -1.781 26.541 29.460 -1.897 0.000 1.142 402 W HN -0.181 nan 8.180 nan 0.000 0.521 403 T N -0.787 113.060 114.554 -1.179 0.000 2.788 403 T HA -0.225 4.128 4.350 0.005 0.000 0.268 403 T C 1.522 176.082 174.700 -0.233 0.000 1.044 403 T CA 1.561 63.079 62.100 -0.970 0.000 1.139 403 T CB -0.697 67.522 68.868 -1.081 0.000 0.867 403 T HN 0.060 nan 8.240 nan 0.000 0.454 404 E N 0.609 120.682 120.200 -0.211 0.000 2.401 404 E HA -0.036 4.317 4.350 0.005 0.000 0.199 404 E C 0.453 176.755 176.600 -0.496 0.000 1.023 404 E CA 0.812 57.029 56.400 -0.304 0.000 0.859 404 E CB -0.058 29.396 29.700 -0.410 0.000 0.780 404 E HN 0.833 nan 8.360 nan 0.000 0.523 405 Y N -2.816 117.541 120.300 0.094 0.000 2.610 405 Y HA 0.129 4.682 4.550 0.004 0.000 0.254 405 Y C 0.705 176.703 175.900 0.164 0.000 1.110 405 Y CA -0.896 57.265 58.100 0.102 0.000 1.238 405 Y CB 0.031 38.533 38.460 0.070 0.000 1.322 405 Y HN 0.015 nan 8.280 nan 0.000 0.547 406 W N 3.610 125.005 121.300 0.159 0.000 2.158 406 W HA 0.328 4.991 4.660 0.004 0.000 0.339 406 W C -0.734 175.851 176.519 0.109 0.000 1.294 406 W CA 0.674 58.135 57.345 0.195 0.000 1.231 406 W CB 0.838 30.493 29.460 0.325 0.000 1.143 406 W HN 0.104 nan 8.180 nan 0.000 0.571 407 Q N 3.807 123.307 119.800 -0.500 0.000 3.966 407 Q HA 0.447 4.790 4.340 0.005 0.000 0.198 407 Q C -1.099 174.506 176.000 -0.659 0.000 0.872 407 Q CA -0.236 55.344 55.803 -0.373 0.000 0.767 407 Q CB 1.038 29.637 28.738 -0.232 0.000 1.516 407 Q HN 0.416 nan 8.270 nan 0.000 0.434 408 A N -0.294 122.130 122.820 -0.659 0.000 2.555 408 A HA 0.441 4.764 4.320 0.005 0.000 0.297 408 A C 0.648 178.062 177.584 -0.283 0.000 1.060 408 A CA -0.383 51.166 52.037 -0.813 0.000 0.710 408 A CB 0.862 18.831 19.000 -1.719 0.000 1.282 408 A HN 0.372 nan 8.150 nan 0.000 0.399 409 T N -0.702 113.607 114.554 -0.408 0.000 2.977 409 T HA -0.005 4.348 4.350 0.005 0.000 0.271 409 T C 0.621 175.386 174.700 0.109 0.000 1.105 409 T CA 1.201 63.240 62.100 -0.101 0.000 1.116 409 T CB -0.542 68.275 68.868 -0.085 0.000 0.878 409 T HN 0.823 nan 8.240 nan 0.000 0.509 410 W N 0.239 121.772 121.300 0.388 0.000 2.578 410 W HA 0.735 5.398 4.660 0.004 0.000 0.364 410 W C -0.941 175.913 176.519 0.559 0.000 1.144 410 W CA -1.806 55.772 57.345 0.387 0.000 1.242 410 W CB 0.795 30.464 29.460 0.349 0.000 1.382 410 W HN -0.100 nan 8.180 nan 0.000 0.625 411 I N 3.211 124.229 120.570 0.747 0.000 2.503 411 I HA 0.166 4.339 4.170 0.005 0.000 0.282 411 I C -2.061 174.169 176.117 0.188 0.000 1.059 411 I CA -2.128 59.423 61.300 0.418 0.000 1.081 411 I CB 1.867 39.932 38.000 0.109 0.000 1.210 411 I HN -0.045 nan 8.210 nan 0.000 0.450 412 P HA 0.154 nan 4.420 nan 0.000 0.272 412 P C -0.558 176.615 177.300 -0.212 0.000 1.240 412 P CA -0.241 62.903 63.100 0.074 0.000 0.791 412 P CB 1.082 32.887 31.700 0.175 0.000 0.978 413 E N 0.219 120.336 120.200 -0.138 0.000 2.373 413 E HA 0.302 4.655 4.350 0.005 0.000 0.263 413 E C -0.427 176.094 176.600 -0.131 0.000 1.073 413 E CA 0.298 56.522 56.400 -0.295 0.000 0.894 413 E CB 0.469 30.073 29.700 -0.161 0.000 1.008 413 E HN 0.500 nan 8.360 nan 0.000 0.420 414 W N 0.018 121.199 121.300 -0.198 0.000 3.146 414 W HA 0.495 5.158 4.660 0.006 0.000 0.319 414 W C -1.281 174.956 176.519 -0.471 0.000 1.258 414 W CA -1.031 56.102 57.345 -0.354 0.000 1.189 414 W CB 0.117 29.224 29.460 -0.587 0.000 1.412 414 W HN 0.462 nan 8.180 nan 0.000 0.567 415 E N 0.744 120.788 120.200 -0.260 0.000 2.366 415 E HA 0.671 5.024 4.350 0.005 0.000 0.278 415 E C -1.789 174.457 176.600 -0.589 0.000 0.923 415 E CA -0.974 55.218 56.400 -0.346 0.000 0.761 415 E CB 2.234 31.869 29.700 -0.108 0.000 1.231 415 E HN 0.249 nan 8.360 nan 0.000 0.443 416 F N 1.230 121.161 119.950 -0.033 0.000 2.399 416 F HA 0.594 5.124 4.527 0.005 0.000 0.334 416 F C 0.524 176.313 175.800 -0.019 0.000 1.097 416 F CA -0.583 57.376 58.000 -0.068 0.000 1.076 416 F CB 1.709 40.665 39.000 -0.073 0.000 1.162 416 F HN 0.497 nan 8.300 nan 0.000 0.495 417 V N -0.646 119.346 119.914 0.131 0.000 3.112 417 V HA 0.645 4.768 4.120 0.005 0.000 0.310 417 V C -1.460 174.690 176.094 0.093 0.000 1.364 417 V CA -1.148 61.209 62.300 0.096 0.000 1.058 417 V CB 2.186 34.044 31.823 0.059 0.000 1.079 417 V HN 0.593 nan 8.190 nan 0.000 0.463 418 N N 0.898 119.644 118.700 0.076 0.000 2.558 418 N HA 0.507 5.250 4.740 0.005 0.000 0.242 418 N C -0.600 174.951 175.510 0.067 0.000 0.979 418 N CA -0.250 52.842 53.050 0.069 0.000 0.931 418 N CB 1.179 39.702 38.487 0.059 0.000 1.122 418 N HN 0.835 nan 8.380 nan 0.000 0.508 419 T N 3.396 117.992 114.554 0.070 0.000 2.708 419 T HA 0.028 4.381 4.350 0.005 0.000 0.271 419 T C -2.194 172.541 174.700 0.059 0.000 0.985 419 T CA -0.319 61.824 62.100 0.072 0.000 1.229 419 T CB -0.227 68.682 68.868 0.069 0.000 0.934 419 T HN 0.227 nan 8.240 nan 0.000 0.522 420 P HA 0.125 nan 4.420 nan 0.000 0.261 420 P C -1.740 175.574 177.300 0.023 0.000 1.203 420 P CA -1.254 61.882 63.100 0.059 0.000 0.767 420 P CB 0.373 32.131 31.700 0.097 0.000 0.785 421 P HA -0.240 nan 4.420 nan 0.000 0.219 421 P C 0.933 178.184 177.300 -0.082 0.000 1.151 421 P CA 1.369 64.455 63.100 -0.024 0.000 0.850 421 P CB -0.128 31.564 31.700 -0.013 0.000 0.784 422 L N -0.826 120.314 121.223 -0.139 0.000 1.973 422 L HA -0.124 4.219 4.340 0.005 0.000 0.208 422 L C 2.589 179.130 176.870 -0.548 0.000 1.073 422 L CA 1.663 56.291 54.840 -0.354 0.000 0.746 422 L CB -2.283 39.492 42.059 -0.473 0.000 0.891 422 L HN -0.084 nan 8.230 nan 0.000 0.433 423 V N -1.124 118.483 119.914 -0.512 0.000 2.428 423 V HA -0.331 3.792 4.120 0.005 0.000 0.255 423 V C 2.590 178.688 176.094 0.007 0.000 1.080 423 V CA 2.401 64.488 62.300 -0.354 0.000 1.083 423 V CB -0.807 31.113 31.823 0.162 0.000 0.665 423 V HN 0.622 nan 8.190 nan 0.000 0.461 424 K N 0.166 120.569 120.400 0.006 0.000 2.007 424 K HA -0.066 4.257 4.320 0.005 0.000 0.206 424 K C 2.104 178.714 176.600 0.016 0.000 1.047 424 K CA 1.781 58.110 56.287 0.070 0.000 0.937 424 K CB -0.610 31.906 32.500 0.026 0.000 0.718 424 K HN 0.487 nan 8.250 nan 0.000 0.438 425 L N 1.204 122.396 121.223 -0.052 0.000 2.129 425 L HA -0.182 4.161 4.340 0.005 0.000 0.212 425 L C 2.308 179.139 176.870 -0.064 0.000 1.087 425 L CA 1.500 56.306 54.840 -0.057 0.000 0.757 425 L CB -1.315 40.706 42.059 -0.064 0.000 0.896 425 L HN 0.419 nan 8.230 nan 0.000 0.434 426 W N -0.052 121.050 121.300 -0.331 0.000 2.360 426 W HA -0.293 4.370 4.660 0.004 0.000 0.323 426 W C 2.420 178.775 176.519 -0.273 0.000 1.181 426 W CA 1.435 58.531 57.345 -0.415 0.000 1.261 426 W CB -0.768 28.160 29.460 -0.888 0.000 1.195 426 W HN 0.119 nan 8.180 nan 0.000 0.454 427 Y N 1.626 121.846 120.300 -0.133 0.000 2.465 427 Y HA -0.270 4.282 4.550 0.004 0.000 0.289 427 Y C 2.764 178.560 175.900 -0.173 0.000 1.150 427 Y CA 2.030 60.022 58.100 -0.179 0.000 1.293 427 Y CB -1.228 37.276 38.460 0.075 0.000 0.977 427 Y HN 0.282 nan 8.280 nan 0.000 0.556 428 Q N 0.217 119.999 119.800 -0.029 0.000 2.181 428 Q HA -0.178 4.165 4.340 0.005 0.000 0.205 428 Q C 0.475 176.408 176.000 -0.111 0.000 0.980 428 Q CA 0.968 56.745 55.803 -0.044 0.000 0.862 428 Q CB -0.162 28.546 28.738 -0.050 0.000 0.905 428 Q HN 0.367 nan 8.270 nan 0.000 0.429 429 L N 2.447 123.528 121.223 -0.236 0.000 2.672 429 L HA 0.187 4.530 4.340 0.005 0.000 0.238 429 L C -0.360 176.342 176.870 -0.280 0.000 1.392 429 L CA 0.465 55.139 54.840 -0.278 0.000 1.238 429 L CB -0.080 41.733 42.059 -0.410 0.000 1.548 429 L HN 0.144 nan 8.230 nan 0.000 0.423 430 E N 0.250 120.363 120.200 -0.145 0.000 2.222 430 E HA 0.211 4.564 4.350 0.005 0.000 0.272 430 E C -0.053 176.519 176.600 -0.045 0.000 0.982 430 E CA -0.813 55.541 56.400 -0.078 0.000 0.842 430 E CB 0.883 30.579 29.700 -0.007 0.000 1.144 430 E HN -0.175 nan 8.360 nan 0.000 0.397 431 K N 2.956 123.344 120.400 -0.021 0.000 2.320 431 K HA -0.101 4.222 4.320 0.005 0.000 0.269 431 K C -0.361 176.242 176.600 0.005 0.000 1.182 431 K CA 0.614 56.898 56.287 -0.005 0.000 1.190 431 K CB -0.318 32.192 32.500 0.016 0.000 0.850 431 K HN 0.629 nan 8.250 nan 0.000 0.467 432 E N 0.000 120.198 120.200 -0.004 0.000 2.725 432 E HA 0.000 4.353 4.350 0.005 0.000 0.291 432 E CA 0.000 56.401 56.400 0.002 0.000 0.976 432 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 432 E HN 0.000 nan 8.360 nan 0.000 0.440