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 3dya_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK XXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXWMGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE AXXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.173 176.117 0.093 0.000 1.063 5 I CA 0.000 61.358 61.300 0.096 0.000 1.566 5 I CB 0.000 38.074 38.000 0.123 0.000 1.214 6 E N 3.417 123.667 120.200 0.083 0.000 2.281 6 E HA 0.817 5.166 4.350 -0.003 0.000 0.262 6 E C -0.351 176.302 176.600 0.089 0.000 0.933 6 E CA -0.725 55.724 56.400 0.082 0.000 0.809 6 E CB 1.107 30.847 29.700 0.067 0.000 1.242 6 E HN 0.408 nan 8.360 nan 0.000 0.418 7 T N -1.089 113.519 114.554 0.091 0.000 2.910 7 T HA 0.411 4.759 4.350 -0.003 0.000 0.293 7 T C 0.106 174.865 174.700 0.098 0.000 1.015 7 T CA -0.912 61.249 62.100 0.103 0.000 1.094 7 T CB 0.760 69.689 68.868 0.102 0.000 0.968 7 T HN 0.325 nan 8.240 nan 0.000 0.521 8 V N 5.716 125.699 119.914 0.116 0.000 2.432 8 V HA 0.326 4.444 4.120 -0.003 0.000 0.271 8 V C -1.735 174.425 176.094 0.111 0.000 1.046 8 V CA -1.713 60.665 62.300 0.130 0.000 0.945 8 V CB 0.623 32.559 31.823 0.188 0.000 0.992 8 V HN 0.863 nan 8.190 nan 0.000 0.471 9 P HA 0.181 nan 4.420 nan 0.000 0.271 9 P C -0.691 176.619 177.300 0.018 0.000 1.226 9 P CA 0.134 63.273 63.100 0.066 0.000 0.765 9 P CB 0.944 32.690 31.700 0.076 0.000 0.835 10 V N 4.479 124.305 119.914 -0.148 0.000 2.630 10 V HA 0.480 4.598 4.120 -0.003 0.000 0.305 10 V C 0.495 176.464 176.094 -0.209 0.000 1.046 10 V CA -0.577 61.408 62.300 -0.526 0.000 0.934 10 V CB 1.799 32.967 31.823 -1.092 0.000 1.003 10 V HN 0.486 nan 8.190 nan 0.000 0.451 11 K N 3.361 123.648 120.400 -0.188 0.000 2.443 11 K HA 0.738 5.056 4.320 -0.003 0.000 0.251 11 K C -1.352 175.266 176.600 0.031 0.000 0.972 11 K CA -0.846 55.451 56.287 0.017 0.000 0.833 11 K CB 2.572 35.112 32.500 0.066 0.000 1.317 11 K HN 0.360 nan 8.250 nan 0.000 0.441 12 L N 0.929 122.176 121.223 0.040 0.000 2.416 12 L HA 0.384 4.723 4.340 -0.003 0.000 0.263 12 L C 0.656 177.534 176.870 0.014 0.000 1.065 12 L CA -1.005 53.833 54.840 -0.003 0.000 0.798 12 L CB 0.605 42.595 42.059 -0.116 0.000 1.267 12 L HN 0.571 nan 8.230 nan 0.000 0.467 13 K N 1.419 121.820 120.400 0.003 0.000 2.494 13 K HA -0.012 4.307 4.320 -0.003 0.000 0.273 13 K C -1.598 175.010 176.600 0.013 0.000 0.970 13 K CA -0.808 55.482 56.287 0.005 0.000 0.963 13 K CB 0.714 33.213 32.500 -0.002 0.000 0.913 13 K HN 0.276 nan 8.250 nan 0.000 0.502 14 P HA -0.167 nan 4.420 nan 0.000 0.217 14 P C 0.722 178.038 177.300 0.027 0.000 1.151 14 P CA 1.784 64.899 63.100 0.026 0.000 0.849 14 P CB 0.050 31.763 31.700 0.022 0.000 0.787 15 G N -2.118 106.694 108.800 0.021 0.000 3.774 15 G HA2 0.389 4.347 3.960 -0.003 0.000 0.287 15 G HA3 0.389 4.347 3.960 -0.003 0.000 0.287 15 G C 0.095 175.009 174.900 0.023 0.000 1.030 15 G CA -0.172 44.943 45.100 0.025 0.000 0.824 15 G HN 0.162 nan 8.290 nan 0.000 0.518 16 M N 1.132 120.739 119.600 0.012 0.000 2.336 16 M HA 0.365 4.843 4.480 -0.003 0.000 0.342 16 M C -1.068 175.228 176.300 -0.006 0.000 1.128 16 M CA -0.686 54.617 55.300 0.005 0.000 1.016 16 M CB 1.980 34.574 32.600 -0.010 0.000 1.665 16 M HN -0.054 nan 8.290 nan 0.000 0.445 17 D N 1.668 122.085 120.400 0.028 0.000 2.332 17 D HA 0.489 5.128 4.640 -0.003 0.000 0.252 17 D C 0.046 176.337 176.300 -0.016 0.000 1.050 17 D CA 0.005 54.047 54.000 0.071 0.000 0.970 17 D CB 1.549 42.461 40.800 0.186 0.000 1.141 17 D HN 0.713 nan 8.370 nan 0.000 0.485 18 G N 0.497 109.246 108.800 -0.087 0.000 2.683 18 G HA2 0.295 4.254 3.960 -0.003 0.000 0.260 18 G HA3 0.295 4.254 3.960 -0.003 0.000 0.260 18 G C -2.269 172.672 174.900 0.068 0.000 1.238 18 G CA -0.699 44.194 45.100 -0.346 0.000 0.934 18 G HN 0.394 nan 8.290 nan 0.000 0.534 19 P HA 0.271 nan 4.420 nan 0.000 0.275 19 P C -0.961 176.515 177.300 0.293 0.000 1.227 19 P CA -0.132 63.073 63.100 0.175 0.000 0.781 19 P CB 1.048 32.837 31.700 0.148 0.000 0.906 20 K N 1.734 122.259 120.400 0.209 0.000 3.029 20 K HA 0.345 4.664 4.320 -0.003 0.000 0.169 20 K C -0.948 175.726 176.600 0.123 0.000 1.090 20 K CA -0.488 55.898 56.287 0.164 0.000 0.883 20 K CB 1.114 33.690 32.500 0.126 0.000 1.080 20 K HN 0.190 nan 8.250 nan 0.000 0.613 21 V N 1.614 121.604 119.914 0.128 0.000 2.483 21 V HA 0.263 4.382 4.120 -0.003 0.000 0.295 21 V C 0.238 176.400 176.094 0.113 0.000 1.035 21 V CA -1.043 61.331 62.300 0.123 0.000 0.896 21 V CB 1.518 33.418 31.823 0.128 0.000 0.986 21 V HN 0.416 nan 8.190 nan 0.000 0.447 22 K N 2.415 122.890 120.400 0.126 0.000 2.382 22 K HA 0.214 4.532 4.320 -0.003 0.000 0.275 22 K C -0.060 176.621 176.600 0.134 0.000 1.009 22 K CA -0.261 56.094 56.287 0.113 0.000 0.970 22 K CB 0.405 32.981 32.500 0.127 0.000 0.934 22 K HN 0.597 nan 8.250 nan 0.000 0.479 23 Q N 2.793 122.639 119.800 0.077 0.000 2.288 23 Q HA 0.029 4.368 4.340 -0.003 0.000 0.258 23 Q C -1.235 174.834 176.000 0.114 0.000 0.957 23 Q CA -0.173 55.663 55.803 0.055 0.000 0.919 23 Q CB 0.563 29.295 28.738 -0.010 0.000 1.185 23 Q HN 0.528 nan 8.270 nan 0.000 0.408 24 W N 5.939 127.233 121.300 -0.011 0.000 2.150 24 W HA 0.272 4.931 4.660 -0.002 0.000 0.341 24 W C -2.166 174.347 176.519 -0.010 0.000 1.276 24 W CA -1.831 55.549 57.345 0.059 0.000 1.238 24 W CB 0.774 30.377 29.460 0.239 0.000 1.128 24 W HN 0.570 nan 8.180 nan 0.000 0.581 25 P HA 0.123 nan 4.420 nan 0.000 0.268 25 P C -0.796 176.502 177.300 -0.003 0.000 1.205 25 P CA 0.425 63.425 63.100 -0.166 0.000 0.771 25 P CB 0.609 32.134 31.700 -0.291 0.000 0.858 26 L N 1.399 122.599 121.223 -0.038 0.000 2.341 26 L HA 0.507 4.845 4.340 -0.003 0.000 0.267 26 L C 0.889 177.713 176.870 -0.078 0.000 1.009 26 L CA -0.890 53.928 54.840 -0.036 0.000 0.819 26 L CB 2.001 44.022 42.059 -0.063 0.000 1.323 26 L HN 0.347 nan 8.230 nan 0.000 0.425 27 T N -3.219 111.281 114.554 -0.090 0.000 2.868 27 T HA 0.066 4.415 4.350 -0.003 0.000 0.292 27 T C 0.892 175.531 174.700 -0.103 0.000 1.028 27 T CA -0.430 61.616 62.100 -0.090 0.000 1.059 27 T CB 1.427 70.248 68.868 -0.078 0.000 0.991 27 T HN 0.790 nan 8.240 nan 0.000 0.531 28 E N 0.832 120.983 120.200 -0.081 0.000 2.070 28 E HA -0.291 4.057 4.350 -0.003 0.000 0.197 28 E C 2.012 178.541 176.600 -0.117 0.000 1.004 28 E CA 1.934 58.284 56.400 -0.083 0.000 0.805 28 E CB -0.180 29.488 29.700 -0.054 0.000 0.744 28 E HN 0.932 nan 8.360 nan 0.000 0.451 29 E N 0.258 120.391 120.200 -0.112 0.000 2.204 29 E HA -0.213 4.136 4.350 -0.003 0.000 0.194 29 E C 1.840 178.188 176.600 -0.420 0.000 0.989 29 E CA 1.125 57.429 56.400 -0.159 0.000 0.824 29 E CB -0.043 29.649 29.700 -0.012 0.000 0.756 29 E HN 0.199 nan 8.360 nan 0.000 0.477 30 K N 0.542 120.679 120.400 -0.439 0.000 2.098 30 K HA 0.083 4.402 4.320 -0.003 0.000 0.203 30 K C 2.224 178.584 176.600 -0.401 0.000 1.051 30 K CA 0.869 56.783 56.287 -0.622 0.000 0.957 30 K CB -0.040 32.210 32.500 -0.417 0.000 0.738 30 K HN 0.117 nan 8.250 nan 0.000 0.447 31 I N 1.893 122.315 120.570 -0.248 0.000 2.118 31 I HA -0.366 3.803 4.170 -0.003 0.000 0.241 31 I C 2.157 178.176 176.117 -0.163 0.000 1.070 31 I CA 1.594 62.795 61.300 -0.165 0.000 1.327 31 I CB -0.249 37.681 38.000 -0.117 0.000 1.034 31 I HN 0.160 nan 8.210 nan 0.000 0.405 32 K N 0.651 120.944 120.400 -0.178 0.000 2.103 32 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 32 K C 2.244 178.730 176.600 -0.189 0.000 1.048 32 K CA 1.487 57.684 56.287 -0.150 0.000 0.930 32 K CB -0.275 32.152 32.500 -0.122 0.000 0.716 32 K HN 0.350 nan 8.250 nan 0.000 0.444 33 A N 1.550 124.156 122.820 -0.356 0.000 1.877 33 A HA -0.151 4.168 4.320 -0.003 0.000 0.216 33 A C 2.123 179.580 177.584 -0.212 0.000 1.186 33 A CA 1.308 53.103 52.037 -0.403 0.000 0.620 33 A CB -0.688 17.726 19.000 -0.977 0.000 0.822 33 A HN 0.171 nan 8.150 nan 0.000 0.443 34 L N -0.191 120.907 121.223 -0.207 0.000 2.131 34 L HA -0.147 4.191 4.340 -0.003 0.000 0.210 34 L C 2.656 179.502 176.870 -0.040 0.000 1.092 34 L CA 1.423 56.203 54.840 -0.100 0.000 0.759 34 L CB -0.449 41.559 42.059 -0.085 0.000 0.903 34 L HN 0.482 nan 8.230 nan 0.000 0.435 35 V N -2.382 117.508 119.914 -0.040 0.000 2.488 35 V HA -0.129 3.989 4.120 -0.003 0.000 0.246 35 V C 2.092 178.178 176.094 -0.013 0.000 1.046 35 V CA 1.115 63.416 62.300 0.002 0.000 1.053 35 V CB -0.169 31.660 31.823 0.009 0.000 0.679 35 V HN 0.392 nan 8.190 nan 0.000 0.458 36 E N 0.555 120.737 120.200 -0.030 0.000 2.021 36 E HA -0.241 4.107 4.350 -0.003 0.000 0.200 36 E C 2.164 178.752 176.600 -0.021 0.000 1.015 36 E CA 2.447 58.836 56.400 -0.017 0.000 0.824 36 E CB -0.371 29.325 29.700 -0.006 0.000 0.762 36 E HN 0.691 nan 8.360 nan 0.000 0.454 37 I N 0.748 121.305 120.570 -0.022 0.000 2.113 37 I HA -0.377 3.791 4.170 -0.003 0.000 0.242 37 I C 2.686 178.754 176.117 -0.082 0.000 1.064 37 I CA 1.181 62.465 61.300 -0.027 0.000 1.320 37 I CB -0.294 37.700 38.000 -0.009 0.000 1.028 37 I HN 0.247 nan 8.210 nan 0.000 0.406 38 C N -0.132 119.101 119.300 -0.111 0.000 2.446 38 C HA -0.104 4.354 4.460 -0.003 0.000 0.279 38 C C 2.960 177.807 174.990 -0.239 0.000 1.366 38 C CA 1.231 60.091 59.018 -0.263 0.000 1.763 38 C CB -1.133 26.415 27.740 -0.321 0.000 1.929 38 C HN 0.533 nan 8.230 nan 0.000 0.509 39 T N 0.565 115.069 114.554 -0.083 0.000 2.708 39 T HA -0.151 4.197 4.350 -0.003 0.000 0.266 39 T C 1.816 176.481 174.700 -0.058 0.000 1.037 39 T CA 1.266 63.346 62.100 -0.033 0.000 1.146 39 T CB -0.235 68.633 68.868 0.000 0.000 0.865 39 T HN 0.551 nan 8.240 nan 0.000 0.435 40 E N 1.025 121.189 120.200 -0.060 0.000 2.049 40 E HA -0.117 4.232 4.350 -0.003 0.000 0.198 40 E C 2.252 178.795 176.600 -0.094 0.000 1.007 40 E CA 1.253 57.619 56.400 -0.057 0.000 0.809 40 E CB -0.380 29.298 29.700 -0.036 0.000 0.749 40 E HN 0.534 nan 8.360 nan 0.000 0.450 41 M N 0.250 119.757 119.600 -0.155 0.000 2.202 41 M HA -0.185 4.294 4.480 -0.003 0.000 0.262 41 M C 2.312 178.485 176.300 -0.211 0.000 1.063 41 M CA 1.332 56.498 55.300 -0.224 0.000 1.097 41 M CB -0.274 32.125 32.600 -0.335 0.000 1.382 41 M HN 0.100 nan 8.290 nan 0.000 0.413 42 E N 0.800 120.882 120.200 -0.197 0.000 2.047 42 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 42 E C 1.878 178.440 176.600 -0.063 0.000 0.987 42 E CA 1.253 57.581 56.400 -0.120 0.000 0.799 42 E CB 0.153 29.830 29.700 -0.039 0.000 0.752 42 E HN 0.346 nan 8.360 nan 0.000 0.449 43 K N 0.568 120.937 120.400 -0.051 0.000 2.089 43 K HA -0.200 4.119 4.320 -0.003 0.000 0.210 43 K C 1.869 178.451 176.600 -0.030 0.000 1.048 43 K CA 2.030 58.299 56.287 -0.030 0.000 0.926 43 K CB -0.021 32.465 32.500 -0.023 0.000 0.714 43 K HN 0.196 nan 8.250 nan 0.000 0.448 44 E N -1.166 119.007 120.200 -0.046 0.000 2.482 44 E HA 0.004 4.353 4.350 -0.003 0.000 0.196 44 E C 0.901 177.480 176.600 -0.035 0.000 1.047 44 E CA 0.423 56.802 56.400 -0.036 0.000 0.869 44 E CB 0.281 29.955 29.700 -0.044 0.000 0.836 44 E HN 0.522 nan 8.360 nan 0.000 0.520 45 G N 1.669 110.440 108.800 -0.049 0.000 2.179 45 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.260 45 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.260 45 G C 0.890 175.757 174.900 -0.054 0.000 0.977 45 G CA 0.701 45.780 45.100 -0.035 0.000 0.641 45 G HN 0.268 nan 8.290 nan 0.000 0.533 46 K N -0.212 120.116 120.400 -0.119 0.000 2.155 46 K HA 0.251 4.570 4.320 -0.003 0.000 0.203 46 K C 1.509 177.981 176.600 -0.214 0.000 1.052 46 K CA 1.419 57.607 56.287 -0.166 0.000 0.948 46 K CB 0.080 32.370 32.500 -0.349 0.000 0.728 46 K HN 0.814 nan 8.250 nan 0.000 0.448 47 I N -3.333 117.073 120.570 -0.274 0.000 3.042 47 I HA 0.430 4.599 4.170 -0.003 0.000 0.310 47 I C -1.053 174.998 176.117 -0.109 0.000 1.117 47 I CA -0.976 60.151 61.300 -0.288 0.000 1.003 47 I CB 2.561 40.249 38.000 -0.520 0.000 1.228 47 I HN -0.310 nan 8.210 nan 0.000 0.443 48 S N 1.846 117.540 115.700 -0.011 0.000 2.536 48 S HA 0.441 4.909 4.470 -0.003 0.000 0.287 48 S C -0.750 173.912 174.600 0.102 0.000 1.101 48 S CA -0.960 57.274 58.200 0.056 0.000 0.950 48 S CB 1.938 65.140 63.200 0.003 0.000 1.056 48 S HN 0.502 nan 8.310 nan 0.000 0.481 49 K N 2.020 122.441 120.400 0.036 0.000 2.414 49 K HA 0.281 4.599 4.320 -0.003 0.000 0.272 49 K C 0.007 176.507 176.600 -0.166 0.000 0.993 49 K CA 0.264 56.421 56.287 -0.217 0.000 0.964 49 K CB 0.128 32.471 32.500 -0.262 0.000 0.925 49 K HN 0.629 nan 8.250 nan 0.000 0.487 50 I N -2.398 118.040 120.570 -0.220 0.000 3.108 50 I HA 0.630 4.798 4.170 -0.003 0.000 0.312 50 I C 0.124 176.144 176.117 -0.162 0.000 1.095 50 I CA -1.139 60.067 61.300 -0.157 0.000 1.000 50 I CB 2.084 40.001 38.000 -0.138 0.000 1.229 50 I HN 0.528 nan 8.210 nan 0.000 0.454 51 G N 0.854 109.579 108.800 -0.124 0.000 2.601 51 G HA2 0.604 4.563 3.960 -0.003 0.000 0.317 51 G HA3 0.604 4.563 3.960 -0.003 0.000 0.317 51 G C -2.044 172.789 174.900 -0.111 0.000 1.246 51 G CA -1.403 43.628 45.100 -0.114 0.000 1.012 51 G HN 0.580 nan 8.290 nan 0.000 0.494 52 P HA -0.027 nan 4.420 nan 0.000 0.237 52 P C 1.141 178.379 177.300 -0.104 0.000 1.178 52 P CA 0.654 63.693 63.100 -0.102 0.000 0.766 52 P CB 0.343 31.990 31.700 -0.089 0.000 0.876 53 E N -0.145 119.997 120.200 -0.096 0.000 2.478 53 E HA -0.102 4.246 4.350 -0.003 0.000 0.198 53 E C 0.246 176.775 176.600 -0.118 0.000 1.046 53 E CA 0.309 56.651 56.400 -0.097 0.000 0.870 53 E CB -0.777 28.877 29.700 -0.076 0.000 0.818 53 E HN 0.098 nan 8.360 nan 0.000 0.527 54 N N 2.377 121.003 118.700 -0.123 0.000 2.437 54 N HA 0.100 4.839 4.740 -0.003 0.000 0.243 54 N C -1.931 173.449 175.510 -0.217 0.000 1.041 54 N CA -1.955 51.012 53.050 -0.138 0.000 0.940 54 N CB 1.475 39.916 38.487 -0.077 0.000 1.133 54 N HN -0.071 nan 8.380 nan 0.000 0.506 55 P HA 0.112 nan 4.420 nan 0.000 0.257 55 P C -0.688 176.328 177.300 -0.474 0.000 1.281 55 P CA 0.170 63.000 63.100 -0.449 0.000 0.826 55 P CB -0.061 31.340 31.700 -0.498 0.000 1.237 56 Y N 0.608 120.901 120.300 -0.011 0.000 2.335 56 Y HA 0.556 5.105 4.550 -0.002 0.000 0.323 56 Y C 0.850 176.769 175.900 0.031 0.000 1.224 56 Y CA -0.640 57.478 58.100 0.029 0.000 1.241 56 Y CB 0.709 39.202 38.460 0.055 0.000 1.235 56 Y HN -0.163 nan 8.280 nan 0.000 0.492 57 N N -0.811 118.028 118.700 0.231 0.000 2.367 57 N HA 0.520 5.258 4.740 -0.003 0.000 0.278 57 N C -1.817 173.791 175.510 0.162 0.000 1.117 57 N CA -0.445 52.702 53.050 0.163 0.000 0.867 57 N CB 1.826 40.370 38.487 0.095 0.000 1.649 57 N HN 0.561 nan 8.380 nan 0.000 0.479 58 T N 2.385 117.025 114.554 0.143 0.000 2.893 58 T HA 0.593 4.942 4.350 -0.003 0.000 0.293 58 T C -2.797 171.904 174.700 0.001 0.000 1.027 58 T CA -1.048 61.089 62.100 0.063 0.000 0.988 58 T CB 2.030 70.897 68.868 -0.002 0.000 1.043 58 T HN 0.303 nan 8.240 nan 0.000 0.461 59 P HA 0.415 nan 4.420 nan 0.000 0.277 59 P C -0.965 176.123 177.300 -0.354 0.000 1.240 59 P CA -0.578 62.426 63.100 -0.161 0.000 0.798 59 P CB 0.611 32.278 31.700 -0.054 0.000 0.979 60 V N -0.522 119.061 119.914 -0.552 0.000 2.823 60 V HA 0.757 4.876 4.120 -0.003 0.000 0.312 60 V C -1.041 174.536 176.094 -0.862 0.000 1.072 60 V CA -0.811 61.155 62.300 -0.556 0.000 0.937 60 V CB 1.508 33.117 31.823 -0.357 0.000 1.013 60 V HN 0.302 nan 8.190 nan 0.000 0.430 61 F N 1.078 120.970 119.950 -0.097 0.000 2.629 61 F HA 0.903 5.428 4.527 -0.003 0.000 0.316 61 F C 0.321 176.058 175.800 -0.105 0.000 1.081 61 F CA -0.579 57.346 58.000 -0.125 0.000 0.954 61 F CB 2.284 41.160 39.000 -0.207 0.000 1.337 61 F HN 0.866 nan 8.300 nan 0.000 0.474 62 A N 2.378 125.253 122.820 0.092 0.000 2.303 62 A HA 0.868 5.187 4.320 -0.003 0.000 0.320 62 A C -0.726 177.028 177.584 0.283 0.000 1.192 62 A CA -0.517 51.580 52.037 0.099 0.000 0.821 62 A CB 0.460 19.335 19.000 -0.210 0.000 1.188 62 A HN 0.756 nan 8.150 nan 0.000 0.492 63 I N -1.166 119.612 120.570 0.347 0.000 3.294 63 I HA 0.723 4.891 4.170 -0.003 0.000 0.311 63 I C -0.523 175.702 176.117 0.180 0.000 1.111 63 I CA -1.294 60.156 61.300 0.250 0.000 0.976 63 I CB 1.677 39.760 38.000 0.139 0.000 1.260 63 I HN 0.270 nan 8.210 nan 0.000 0.474 69 T N -0.697 113.750 114.554 -0.179 0.000 3.037 69 T HA 0.376 4.725 4.350 -0.003 0.000 0.252 69 T C 0.409 174.944 174.700 -0.275 0.000 1.073 69 T CA 0.110 62.072 62.100 -0.229 0.000 1.091 69 T CB -0.502 68.290 68.868 -0.127 0.000 0.935 69 T HN 0.560 nan 8.240 nan 0.000 0.488 70 K N 1.511 121.805 120.400 -0.176 0.000 2.412 70 K HA 0.216 4.535 4.320 -0.003 0.000 0.284 70 K C -0.852 175.673 176.600 -0.125 0.000 1.046 70 K CA -0.381 55.849 56.287 -0.096 0.000 0.999 70 K CB 0.293 32.774 32.500 -0.032 0.000 0.941 70 K HN 0.380 nan 8.250 nan 0.000 0.474 71 W N 2.593 123.894 121.300 0.002 0.000 2.184 71 W HA 0.205 4.863 4.660 -0.003 0.000 0.338 71 W C 0.678 177.202 176.519 0.009 0.000 1.257 71 W CA -0.259 57.087 57.345 0.002 0.000 1.243 71 W CB 0.692 30.151 29.460 -0.001 0.000 1.122 71 W HN 0.452 nan 8.180 nan 0.000 0.585 72 R N 2.506 123.220 120.500 0.356 0.000 2.626 72 R HA 0.311 4.649 4.340 -0.003 0.000 0.274 72 R C -1.277 175.133 176.300 0.184 0.000 1.031 72 R CA -0.993 55.233 56.100 0.210 0.000 0.898 72 R CB 1.357 31.741 30.300 0.140 0.000 1.222 72 R HN 0.464 nan 8.270 nan 0.000 0.455 73 K N 3.579 124.058 120.400 0.132 0.000 2.339 73 K HA 0.221 4.540 4.320 -0.003 0.000 0.286 73 K C -1.236 175.424 176.600 0.101 0.000 1.050 73 K CA -0.475 55.860 56.287 0.080 0.000 0.956 73 K CB 0.719 33.239 32.500 0.034 0.000 0.990 73 K HN 0.387 nan 8.250 nan 0.000 0.475 74 L N 6.079 127.358 121.223 0.094 0.000 2.343 74 L HA 0.343 4.682 4.340 -0.003 0.000 0.278 74 L C -1.426 175.483 176.870 0.065 0.000 0.996 74 L CA -0.595 54.323 54.840 0.129 0.000 0.831 74 L CB 1.682 43.855 42.059 0.191 0.000 1.232 74 L HN 0.375 nan 8.230 nan 0.000 0.413 75 V N 3.752 123.646 119.914 -0.034 0.000 2.407 75 V HA 0.282 4.401 4.120 -0.003 0.000 0.278 75 V C -0.221 175.740 176.094 -0.220 0.000 1.037 75 V CA -0.657 61.471 62.300 -0.288 0.000 0.900 75 V CB 1.433 32.872 31.823 -0.640 0.000 0.983 75 V HN 0.723 nan 8.190 nan 0.000 0.459 76 D N 3.816 124.131 120.400 -0.142 0.000 2.453 76 D HA 0.196 4.834 4.640 -0.003 0.000 0.223 76 D C 0.090 176.325 176.300 -0.108 0.000 1.183 76 D CA -0.219 53.788 54.000 0.013 0.000 0.933 76 D CB 0.141 41.088 40.800 0.244 0.000 1.038 76 D HN 0.365 nan 8.370 nan 0.000 0.513 77 F N 2.158 122.181 119.950 0.122 0.000 2.663 77 F HA 0.282 4.807 4.527 -0.002 0.000 0.299 77 F C 2.027 177.897 175.800 0.117 0.000 1.143 77 F CA -0.294 57.781 58.000 0.124 0.000 1.387 77 F CB 0.001 39.101 39.000 0.166 0.000 1.019 77 F HN 0.267 nan 8.300 nan 0.000 0.523 78 R N 0.072 120.688 120.500 0.193 0.000 2.091 78 R HA -0.163 4.176 4.340 -0.003 0.000 0.238 78 R C 1.969 178.355 176.300 0.143 0.000 1.136 78 R CA 1.426 57.594 56.100 0.114 0.000 0.959 78 R CB -0.092 30.192 30.300 -0.027 0.000 0.856 78 R HN 0.190 nan 8.270 nan 0.000 0.437 79 E N 0.584 120.872 120.200 0.147 0.000 2.046 79 E HA -0.150 4.199 4.350 -0.003 0.000 0.190 79 E C 1.962 178.672 176.600 0.183 0.000 0.982 79 E CA 0.728 57.214 56.400 0.142 0.000 0.800 79 E CB -0.290 29.484 29.700 0.123 0.000 0.756 79 E HN 0.124 nan 8.360 nan 0.000 0.449 80 L N 1.998 123.365 121.223 0.239 0.000 2.079 80 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 80 L C 1.620 178.717 176.870 0.379 0.000 1.081 80 L CA 1.557 56.545 54.840 0.245 0.000 0.752 80 L CB -0.595 41.611 42.059 0.245 0.000 0.896 80 L HN 0.014 nan 8.230 nan 0.000 0.433 81 N N 0.101 119.049 118.700 0.415 0.000 2.058 81 N HA -0.204 4.535 4.740 -0.003 0.000 0.191 81 N C 1.773 177.624 175.510 0.569 0.000 1.037 81 N CA 1.662 54.999 53.050 0.480 0.000 0.848 81 N CB -0.259 38.357 38.487 0.215 0.000 1.021 81 N HN 0.394 nan 8.380 nan 0.000 0.422 82 K N 0.740 121.352 120.400 0.354 0.000 2.044 82 K HA -0.072 4.247 4.320 -0.003 0.000 0.210 82 K C 1.954 178.670 176.600 0.193 0.000 1.049 82 K CA 1.263 57.704 56.287 0.257 0.000 0.927 82 K CB -0.145 32.448 32.500 0.155 0.000 0.713 82 K HN 0.110 nan 8.250 nan 0.000 0.443 83 R N -0.329 120.275 120.500 0.174 0.000 2.339 83 R HA -0.021 4.318 4.340 -0.003 0.000 0.199 83 R C 1.105 177.471 176.300 0.110 0.000 1.018 83 R CA 0.886 57.044 56.100 0.095 0.000 1.036 83 R CB 0.166 30.486 30.300 0.033 0.000 0.899 83 R HN 0.026 nan 8.270 nan 0.000 0.473 84 T N -1.128 113.566 114.554 0.233 0.000 3.209 84 T HA 0.046 4.394 4.350 -0.003 0.000 0.295 84 T C 0.921 175.662 174.700 0.068 0.000 0.977 84 T CA -0.268 62.001 62.100 0.281 0.000 0.922 84 T CB 0.332 69.551 68.868 0.585 0.000 1.152 84 T HN 0.147 nan 8.240 nan 0.000 0.527 85 Q N 0.798 120.504 119.800 -0.157 0.000 2.226 85 Q HA -0.133 4.205 4.340 -0.003 0.000 0.204 85 Q C 1.696 177.217 176.000 -0.798 0.000 0.975 85 Q CA 1.917 57.209 55.803 -0.852 0.000 0.866 85 Q CB 0.038 28.501 28.738 -0.458 0.000 0.915 85 Q HN 0.482 nan 8.270 nan 0.000 0.440 86 D N -0.742 119.451 120.400 -0.346 0.000 2.144 86 D HA -0.182 4.457 4.640 -0.003 0.000 0.200 86 D C 1.418 177.601 176.300 -0.194 0.000 0.978 86 D CA 0.967 54.828 54.000 -0.232 0.000 0.833 86 D CB -0.173 40.570 40.800 -0.095 0.000 0.961 86 D HN 0.354 nan 8.370 nan 0.000 0.470 87 F N 0.975 120.769 119.950 -0.260 0.000 2.039 87 F HA -0.074 4.452 4.527 -0.002 0.000 0.294 87 F C 2.073 177.762 175.800 -0.184 0.000 1.130 87 F CA 2.098 59.998 58.000 -0.167 0.000 1.189 87 F CB -0.723 38.236 39.000 -0.069 0.000 0.983 87 F HN 0.215 nan 8.300 nan 0.000 0.471 88 W N 0.512 121.746 121.300 -0.109 0.000 2.595 88 W HA 0.024 4.682 4.660 -0.003 0.000 0.257 88 W C 1.553 177.939 176.519 -0.222 0.000 1.267 88 W CA 0.976 58.146 57.345 -0.292 0.000 1.300 88 W CB -0.976 28.318 29.460 -0.278 0.000 1.120 88 W HN 0.330 nan 8.180 nan 0.000 0.618 89 E N 1.133 121.044 120.200 -0.482 0.000 2.207 89 E HA -0.120 4.229 4.350 -0.003 0.000 0.197 89 E C 2.366 178.832 176.600 -0.223 0.000 0.914 89 E CA 0.778 56.975 56.400 -0.337 0.000 0.914 89 E CB -0.091 29.195 29.700 -0.689 0.000 0.893 89 E HN -0.026 nan 8.360 nan 0.000 0.479 90 V N 0.121 119.873 119.914 -0.270 0.000 2.500 90 V HA -0.059 4.059 4.120 -0.003 0.000 0.243 90 V C 2.051 178.046 176.094 -0.165 0.000 1.039 90 V CA 1.914 64.108 62.300 -0.177 0.000 1.053 90 V CB 0.139 31.868 31.823 -0.157 0.000 0.695 90 V HN 0.325 nan 8.190 nan 0.000 0.463 91 Q N -0.800 118.871 119.800 -0.215 0.000 2.062 91 Q HA 0.020 4.358 4.340 -0.003 0.000 0.196 91 Q C 1.220 177.056 176.000 -0.273 0.000 0.967 91 Q CA 1.480 57.149 55.803 -0.224 0.000 0.832 91 Q CB 0.159 28.753 28.738 -0.240 0.000 0.899 91 Q HN 0.565 nan 8.270 nan 0.000 0.442 92 L N 0.754 121.750 121.223 -0.378 0.000 3.110 92 L HA 0.382 4.721 4.340 -0.003 0.000 0.266 92 L C 0.220 176.977 176.870 -0.189 0.000 1.257 92 L CA 0.057 54.693 54.840 -0.340 0.000 1.038 92 L CB 0.560 42.272 42.059 -0.578 0.000 1.395 92 L HN 0.120 nan 8.230 nan 0.000 0.566 93 G N 0.353 109.083 108.800 -0.118 0.000 2.391 93 G HA2 0.192 4.151 3.960 -0.003 0.000 0.234 93 G HA3 0.192 4.151 3.960 -0.003 0.000 0.234 93 G C 0.053 174.965 174.900 0.020 0.000 1.284 93 G CA -0.134 44.959 45.100 -0.011 0.000 0.873 93 G HN 0.201 nan 8.290 nan 0.000 0.549 94 I N 4.304 124.923 120.570 0.082 0.000 2.304 94 I HA 0.198 4.366 4.170 -0.003 0.000 0.291 94 I C -1.570 174.675 176.117 0.214 0.000 1.018 94 I CA -1.763 59.607 61.300 0.117 0.000 1.260 94 I CB 1.697 39.758 38.000 0.102 0.000 1.390 94 I HN 0.357 nan 8.210 nan 0.000 0.475 95 P HA 0.062 nan 4.420 nan 0.000 0.275 95 P C -0.817 176.626 177.300 0.237 0.000 1.227 95 P CA 0.015 63.219 63.100 0.175 0.000 0.781 95 P CB 0.659 32.416 31.700 0.095 0.000 0.906 96 H N 4.485 123.597 119.070 0.070 0.000 2.489 96 H HA 0.313 4.869 4.556 -0.001 0.000 0.322 96 H C -2.176 173.032 175.328 -0.200 0.000 1.091 96 H CA -1.850 54.080 56.048 -0.196 0.000 1.291 96 H CB 1.167 30.775 29.762 -0.257 0.000 1.436 96 H HN 0.279 nan 8.280 nan 0.000 0.480 97 P HA 0.200 nan 4.420 nan 0.000 0.292 97 P C 0.069 176.982 177.300 -0.645 0.000 1.287 97 P CA -0.469 62.303 63.100 -0.547 0.000 0.800 97 P CB 1.501 32.993 31.700 -0.348 0.000 0.945 98 A N 3.249 125.893 122.820 -0.294 0.000 2.119 98 A HA 0.073 4.392 4.320 -0.003 0.000 0.217 98 A C 2.066 179.555 177.584 -0.159 0.000 1.153 98 A CA 1.468 53.402 52.037 -0.172 0.000 0.692 98 A CB -1.133 17.833 19.000 -0.056 0.000 0.799 98 A HN 0.630 nan 8.150 nan 0.000 0.458 99 G N -0.375 108.330 108.800 -0.159 0.000 2.484 99 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.218 99 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.218 99 G C 1.368 176.189 174.900 -0.133 0.000 1.130 99 G CA 0.898 45.928 45.100 -0.118 0.000 0.784 99 G HN 0.422 nan 8.290 nan 0.000 0.543 100 L N 1.663 122.775 121.223 -0.186 0.000 2.012 100 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 100 L C 2.924 179.698 176.870 -0.159 0.000 1.073 100 L CA 2.565 57.313 54.840 -0.152 0.000 0.748 100 L CB -0.399 41.545 42.059 -0.191 0.000 0.891 100 L HN 0.443 nan 8.230 nan 0.000 0.431 101 K N -1.046 119.247 120.400 -0.179 0.000 2.360 101 K HA -0.163 4.155 4.320 -0.003 0.000 0.201 101 K C 1.646 178.126 176.600 -0.200 0.000 1.046 101 K CA 1.408 57.571 56.287 -0.207 0.000 0.945 101 K CB -0.356 32.042 32.500 -0.169 0.000 0.750 101 K HN 0.309 nan 8.250 nan 0.000 0.464 102 K N 0.702 121.014 120.400 -0.146 0.000 2.444 102 K HA 0.083 4.402 4.320 -0.003 0.000 0.193 102 K C -0.015 176.516 176.600 -0.115 0.000 1.024 102 K CA 0.155 56.374 56.287 -0.114 0.000 1.077 102 K CB 0.273 32.726 32.500 -0.079 0.000 0.833 102 K HN 0.024 nan 8.250 nan 0.000 0.517 103 K N 1.291 121.611 120.400 -0.134 0.000 2.154 103 K HA 0.078 4.397 4.320 -0.003 0.000 0.264 103 K C 0.831 177.355 176.600 -0.128 0.000 1.008 103 K CA -0.002 56.221 56.287 -0.106 0.000 0.937 103 K CB 1.144 33.597 32.500 -0.079 0.000 1.002 103 K HN -0.145 nan 8.250 nan 0.000 0.469 104 K N 0.524 120.871 120.400 -0.089 0.000 2.057 104 K HA -0.026 4.293 4.320 -0.003 0.000 0.206 104 K C -0.143 176.444 176.600 -0.021 0.000 1.050 104 K CA 1.046 57.293 56.287 -0.066 0.000 0.935 104 K CB 0.281 32.750 32.500 -0.053 0.000 0.715 104 K HN 0.429 nan 8.250 nan 0.000 0.439 105 S N -0.002 115.605 115.700 -0.155 0.000 2.547 105 S HA 0.410 4.879 4.470 -0.003 0.000 0.281 105 S C -1.256 173.161 174.600 -0.305 0.000 1.118 105 S CA -0.879 57.133 58.200 -0.314 0.000 0.947 105 S CB 2.630 65.449 63.200 -0.636 0.000 1.053 105 S HN -0.042 nan 8.310 nan 0.000 0.482 106 V N 2.712 122.492 119.914 -0.224 0.000 2.531 106 V HA 0.541 4.659 4.120 -0.003 0.000 0.301 106 V C -0.215 175.901 176.094 0.037 0.000 1.034 106 V CA -0.536 61.754 62.300 -0.017 0.000 0.865 106 V CB 1.953 33.788 31.823 0.019 0.000 0.995 106 V HN 0.903 nan 8.190 nan 0.000 0.424 107 T N 4.203 118.842 114.554 0.142 0.000 2.824 107 T HA 0.582 4.930 4.350 -0.003 0.000 0.280 107 T C -0.292 174.382 174.700 -0.043 0.000 0.995 107 T CA -0.388 61.752 62.100 0.066 0.000 1.009 107 T CB 1.703 70.633 68.868 0.103 0.000 0.955 107 T HN 0.366 nan 8.240 nan 0.000 0.452 108 V N 4.931 124.764 119.914 -0.134 0.000 2.370 108 V HA 0.482 4.600 4.120 -0.003 0.000 0.283 108 V C -0.289 175.659 176.094 -0.244 0.000 1.023 108 V CA -0.738 61.383 62.300 -0.298 0.000 0.857 108 V CB 0.930 32.581 31.823 -0.288 0.000 0.985 108 V HN 0.697 nan 8.190 nan 0.000 0.443 109 L N 3.542 124.614 121.223 -0.251 0.000 2.341 109 L HA 0.541 4.880 4.340 -0.003 0.000 0.278 109 L C -0.311 176.449 176.870 -0.183 0.000 1.005 109 L CA -0.624 54.100 54.840 -0.193 0.000 0.818 109 L CB 2.078 44.035 42.059 -0.169 0.000 1.259 109 L HN 0.523 nan 8.230 nan 0.000 0.418 110 D N 2.321 122.625 120.400 -0.161 0.000 2.343 110 D HA 0.182 4.821 4.640 -0.003 0.000 0.255 110 D C 0.414 176.605 176.300 -0.181 0.000 1.187 110 D CA -0.016 53.892 54.000 -0.153 0.000 0.875 110 D CB 1.708 42.427 40.800 -0.135 0.000 1.136 110 D HN 0.318 nan 8.370 nan 0.000 0.469 111 V N 1.665 121.445 119.914 -0.224 0.000 3.159 111 V HA 0.416 4.535 4.120 -0.003 0.000 0.333 111 V C 1.570 177.320 176.094 -0.572 0.000 1.424 111 V CA 0.269 62.383 62.300 -0.310 0.000 1.125 111 V CB 0.488 32.164 31.823 -0.245 0.000 1.075 111 V HN 0.457 nan 8.190 nan 0.000 0.482 112 G N 0.551 109.024 108.800 -0.545 0.000 2.498 112 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.219 112 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.219 112 G C 0.879 175.223 174.900 -0.928 0.000 1.119 112 G CA 1.051 45.675 45.100 -0.793 0.000 0.766 112 G HN 0.519 nan 8.290 nan 0.000 0.552 113 D N 0.796 120.815 120.400 -0.634 0.000 2.263 113 D HA 0.026 4.664 4.640 -0.003 0.000 0.208 113 D C 2.687 178.711 176.300 -0.460 0.000 0.971 113 D CA 0.919 54.625 54.000 -0.490 0.000 0.867 113 D CB -0.182 40.488 40.800 -0.217 0.000 0.929 113 D HN 0.300 nan 8.370 nan 0.000 0.492 114 A N -0.085 122.356 122.820 -0.632 0.000 1.940 114 A HA -0.225 4.094 4.320 -0.003 0.000 0.219 114 A C 1.898 179.112 177.584 -0.616 0.000 1.176 114 A CA 1.166 52.822 52.037 -0.634 0.000 0.631 114 A CB -1.111 17.334 19.000 -0.924 0.000 0.814 114 A HN 0.424 nan 8.150 nan 0.000 0.446 115 Y N -2.256 117.696 120.300 -0.580 0.000 2.352 115 Y HA -0.127 4.421 4.550 -0.003 0.000 0.292 115 Y C 1.797 177.721 175.900 0.039 0.000 1.136 115 Y CA 0.098 57.982 58.100 -0.361 0.000 1.227 115 Y CB -0.243 38.035 38.460 -0.304 0.000 0.991 115 Y HN 0.283 nan 8.280 nan 0.000 0.545 116 F N -0.247 119.755 119.950 0.087 0.000 2.722 116 F HA -0.091 4.434 4.527 -0.002 0.000 0.298 116 F C 1.645 177.514 175.800 0.115 0.000 1.175 116 F CA 0.250 58.325 58.000 0.125 0.000 1.462 116 F CB -0.724 38.335 39.000 0.098 0.000 1.111 116 F HN -0.084 nan 8.300 nan 0.000 0.592 117 S N -1.248 114.620 115.700 0.279 0.000 2.539 117 S HA 0.236 4.705 4.470 -0.003 0.000 0.221 117 S C 0.343 175.085 174.600 0.236 0.000 0.987 117 S CA -0.041 58.296 58.200 0.227 0.000 0.929 117 S CB 0.584 63.906 63.200 0.203 0.000 0.832 117 S HN -0.099 nan 8.310 nan 0.000 0.492 118 V N 4.743 124.815 119.914 0.263 0.000 2.407 118 V HA 0.403 4.521 4.120 -0.003 0.000 0.291 118 V C -2.577 173.660 176.094 0.239 0.000 1.018 118 V CA -2.185 60.274 62.300 0.264 0.000 0.842 118 V CB 1.975 34.000 31.823 0.338 0.000 0.996 118 V HN 0.066 nan 8.190 nan 0.000 0.426 119 P HA 0.246 nan 4.420 nan 0.000 0.275 119 P C -0.749 176.659 177.300 0.179 0.000 1.228 119 P CA -0.428 62.777 63.100 0.176 0.000 0.786 119 P CB 1.423 33.206 31.700 0.138 0.000 0.927 120 L N 2.558 123.889 121.223 0.180 0.000 2.334 120 L HA 0.318 4.656 4.340 -0.003 0.000 0.277 120 L C 0.215 177.173 176.870 0.147 0.000 1.075 120 L CA -0.415 54.534 54.840 0.181 0.000 0.804 120 L CB 0.147 42.329 42.059 0.206 0.000 1.174 120 L HN 0.296 nan 8.230 nan 0.000 0.438 121 D N 2.457 122.937 120.400 0.133 0.000 2.570 121 D HA -0.143 4.495 4.640 -0.003 0.000 0.243 121 D C 1.046 177.422 176.300 0.128 0.000 1.171 121 D CA 0.541 54.611 54.000 0.116 0.000 0.879 121 D CB 0.787 41.642 40.800 0.091 0.000 1.143 121 D HN 0.650 nan 8.370 nan 0.000 0.511 122 E N 2.815 123.069 120.200 0.090 0.000 2.209 122 E HA -0.201 4.148 4.350 -0.003 0.000 0.196 122 E C 0.743 177.368 176.600 0.041 0.000 0.993 122 E CA 1.392 57.829 56.400 0.062 0.000 0.819 122 E CB 0.018 29.745 29.700 0.045 0.000 0.745 122 E HN 0.505 nan 8.360 nan 0.000 0.477 123 D N -1.191 119.247 120.400 0.062 0.000 2.363 123 D HA -0.050 4.588 4.640 -0.003 0.000 0.220 123 D C 0.789 177.123 176.300 0.057 0.000 0.994 123 D CA 0.338 54.363 54.000 0.043 0.000 0.890 123 D CB -0.081 40.762 40.800 0.071 0.000 0.906 123 D HN 0.267 nan 8.370 nan 0.000 0.530 124 F N 0.793 120.711 119.950 -0.054 0.000 2.717 124 F HA 0.189 4.715 4.527 -0.002 0.000 0.295 124 F C 1.931 177.659 175.800 -0.120 0.000 1.117 124 F CA 0.019 57.996 58.000 -0.039 0.000 1.361 124 F CB 0.289 39.242 39.000 -0.077 0.000 1.112 124 F HN -0.271 nan 8.300 nan 0.000 0.594 125 R N 1.184 121.638 120.500 -0.077 0.000 2.117 125 R HA -0.211 4.127 4.340 -0.003 0.000 0.243 125 R C 2.246 178.422 176.300 -0.207 0.000 1.143 125 R CA 1.954 58.003 56.100 -0.085 0.000 0.968 125 R CB -0.554 29.747 30.300 0.001 0.000 0.863 125 R HN 0.399 nan 8.270 nan 0.000 0.444 126 K N -0.170 120.025 120.400 -0.342 0.000 2.152 126 K HA -0.175 4.143 4.320 -0.003 0.000 0.206 126 K C 1.212 177.612 176.600 -0.333 0.000 1.048 126 K CA 1.559 57.656 56.287 -0.317 0.000 0.933 126 K CB -0.332 31.951 32.500 -0.362 0.000 0.721 126 K HN 0.196 nan 8.250 nan 0.000 0.447 127 Y N 2.560 122.551 120.300 -0.515 0.000 2.571 127 Y HA -0.043 4.506 4.550 -0.003 0.000 0.294 127 Y C 2.119 177.804 175.900 -0.359 0.000 1.141 127 Y CA 1.145 58.839 58.100 -0.677 0.000 1.308 127 Y CB -0.342 37.438 38.460 -1.134 0.000 1.002 127 Y HN 0.333 nan 8.280 nan 0.000 0.551 128 T N -2.563 111.939 114.554 -0.087 0.000 3.163 128 T HA 0.503 4.851 4.350 -0.003 0.000 0.252 128 T C 0.815 175.756 174.700 0.402 0.000 1.056 128 T CA -0.049 62.188 62.100 0.228 0.000 0.947 128 T CB -0.608 68.392 68.868 0.220 0.000 1.016 128 T HN 0.186 nan 8.240 nan 0.000 0.554 129 A N 1.829 124.789 122.820 0.234 0.000 2.540 129 A HA 0.530 4.849 4.320 -0.003 0.000 0.239 129 A C -0.043 177.712 177.584 0.286 0.000 1.061 129 A CA -0.345 51.800 52.037 0.181 0.000 0.758 129 A CB -0.557 18.509 19.000 0.109 0.000 0.991 129 A HN 0.839 nan 8.150 nan 0.000 0.502 130 F N -0.725 119.287 119.950 0.104 0.000 2.662 130 F HA 0.809 5.335 4.527 -0.002 0.000 0.312 130 F C -0.448 175.374 175.800 0.037 0.000 1.113 130 F CA -0.815 57.216 58.000 0.053 0.000 0.951 130 F CB 1.399 40.423 39.000 0.041 0.000 1.344 130 F HN 0.340 nan 8.300 nan 0.000 0.462 131 T N 2.712 117.371 114.554 0.174 0.000 2.841 131 T HA 0.563 4.911 4.350 -0.003 0.000 0.285 131 T C -0.520 174.244 174.700 0.108 0.000 0.991 131 T CA -0.403 61.718 62.100 0.035 0.000 0.966 131 T CB 1.376 70.239 68.868 -0.009 0.000 0.962 131 T HN 0.593 nan 8.240 nan 0.000 0.438 132 I N 5.943 126.562 120.570 0.081 0.000 2.312 132 I HA 0.281 4.449 4.170 -0.003 0.000 0.291 132 I C -1.829 174.278 176.117 -0.017 0.000 1.031 132 I CA -2.205 59.128 61.300 0.056 0.000 1.293 132 I CB 1.028 39.084 38.000 0.093 0.000 1.403 132 I HN 0.319 nan 8.210 nan 0.000 0.484 133 P HA 0.114 nan 4.420 nan 0.000 0.276 133 P C -0.646 176.618 177.300 -0.060 0.000 1.261 133 P CA -0.441 62.626 63.100 -0.056 0.000 0.800 133 P CB 1.322 32.984 31.700 -0.064 0.000 1.066 134 S N 0.045 115.706 115.700 -0.064 0.000 2.503 134 S HA 0.479 4.948 4.470 -0.003 0.000 0.301 134 S C -0.060 174.502 174.600 -0.064 0.000 1.087 134 S CA -0.927 57.236 58.200 -0.062 0.000 1.042 134 S CB -0.005 63.159 63.200 -0.060 0.000 1.043 134 S HN 0.237 nan 8.310 nan 0.000 0.489 135 I N 4.189 124.723 120.570 -0.061 0.000 2.618 135 I HA 0.132 4.300 4.170 -0.003 0.000 0.284 135 I C 1.105 177.189 176.117 -0.054 0.000 1.146 135 I CA 0.203 61.467 61.300 -0.059 0.000 1.425 135 I CB 0.011 37.979 38.000 -0.054 0.000 1.383 135 I HN 0.953 nan 8.210 nan 0.000 0.562 136 N N 5.096 123.762 118.700 -0.056 0.000 2.714 136 N HA -0.274 4.465 4.740 -0.003 0.000 0.250 136 N C -0.130 175.350 175.510 -0.051 0.000 1.117 136 N CA 0.990 54.009 53.050 -0.051 0.000 0.719 136 N CB -0.989 37.472 38.487 -0.043 0.000 1.081 136 N HN 0.798 nan 8.380 nan 0.000 0.557 137 N N -1.040 117.626 118.700 -0.057 0.000 2.727 137 N HA -0.270 4.469 4.740 -0.003 0.000 0.249 137 N C 0.887 176.367 175.510 -0.051 0.000 1.048 137 N CA 1.320 54.337 53.050 -0.056 0.000 0.714 137 N CB -1.039 37.414 38.487 -0.056 0.000 0.959 137 N HN 0.870 nan 8.380 nan 0.000 0.544 138 E N 0.256 120.427 120.200 -0.049 0.000 2.028 138 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 138 E C 0.819 177.391 176.600 -0.047 0.000 0.988 138 E CA 1.466 57.839 56.400 -0.045 0.000 0.799 138 E CB 0.141 29.816 29.700 -0.042 0.000 0.755 138 E HN 0.473 nan 8.360 nan 0.000 0.447 139 T N -2.453 112.070 114.554 -0.052 0.000 2.945 139 T HA 0.363 4.711 4.350 -0.003 0.000 0.286 139 T C -2.030 172.631 174.700 -0.064 0.000 1.025 139 T CA -1.834 60.232 62.100 -0.058 0.000 1.039 139 T CB 1.446 70.278 68.868 -0.060 0.000 1.068 139 T HN -0.167 nan 8.240 nan 0.000 0.497 140 P HA 0.156 nan 4.420 nan 0.000 0.219 140 P C 0.854 178.102 177.300 -0.086 0.000 1.146 140 P CA 1.639 64.692 63.100 -0.077 0.000 0.808 140 P CB -0.548 31.102 31.700 -0.084 0.000 0.779 141 G N -0.507 108.238 108.800 -0.092 0.000 2.705 141 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.686 141 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.686 141 G C -0.680 174.139 174.900 -0.135 0.000 1.285 141 G CA -0.818 44.224 45.100 -0.095 0.000 0.800 141 G HN 0.142 nan 8.290 nan 0.000 0.611 142 I N 2.039 122.521 120.570 -0.147 0.000 2.312 142 I HA 0.397 4.566 4.170 -0.003 0.000 0.291 142 I C 0.904 176.797 176.117 -0.374 0.000 1.031 142 I CA -0.574 60.563 61.300 -0.272 0.000 1.293 142 I CB 1.016 38.889 38.000 -0.212 0.000 1.403 142 I HN 0.285 nan 8.210 nan 0.000 0.484 143 R N 6.077 126.280 120.500 -0.494 0.000 2.346 143 R HA 0.597 4.936 4.340 -0.003 0.000 0.311 143 R C -1.381 174.488 176.300 -0.719 0.000 0.983 143 R CA -0.797 55.015 56.100 -0.480 0.000 0.880 143 R CB 1.708 31.823 30.300 -0.308 0.000 1.100 143 R HN 0.448 nan 8.270 nan 0.000 0.453 144 Y N 0.131 120.046 120.300 -0.641 0.000 2.581 144 Y HA 0.246 4.795 4.550 -0.002 0.000 0.345 144 Y C 0.196 175.748 175.900 -0.581 0.000 1.036 144 Y CA -0.908 56.803 58.100 -0.648 0.000 1.042 144 Y CB 2.178 40.113 38.460 -0.874 0.000 1.289 144 Y HN 0.485 nan 8.280 nan 0.000 0.471 145 Q N -0.038 119.702 119.800 -0.099 0.000 2.528 145 Q HA 0.562 4.901 4.340 -0.003 0.000 0.289 145 Q C -2.023 174.010 176.000 0.055 0.000 1.091 145 Q CA -1.096 54.730 55.803 0.037 0.000 0.797 145 Q CB 2.216 30.969 28.738 0.026 0.000 1.466 145 Q HN 0.653 nan 8.270 nan 0.000 0.436 146 Y N 1.161 121.548 120.300 0.145 0.000 2.299 146 Y HA 0.231 4.780 4.550 -0.002 0.000 0.326 146 Y C 0.760 176.708 175.900 0.081 0.000 1.164 146 Y CA -0.026 58.155 58.100 0.135 0.000 1.234 146 Y CB 1.217 39.789 38.460 0.187 0.000 1.219 146 Y HN 0.711 nan 8.280 nan 0.000 0.497 147 N N 1.171 119.973 118.700 0.170 0.000 2.254 147 N HA 0.072 4.810 4.740 -0.003 0.000 0.190 147 N C -0.576 175.048 175.510 0.190 0.000 1.107 147 N CA 0.443 53.575 53.050 0.137 0.000 0.869 147 N CB 0.790 39.317 38.487 0.066 0.000 0.983 147 N HN 0.371 nan 8.380 nan 0.000 0.487 148 V N -2.573 117.512 119.914 0.286 0.000 3.102 148 V HA 0.492 4.610 4.120 -0.003 0.000 0.312 148 V C 0.089 176.408 176.094 0.374 0.000 1.135 148 V CA -1.233 61.254 62.300 0.312 0.000 1.022 148 V CB 1.765 33.778 31.823 0.316 0.000 1.056 148 V HN -0.149 nan 8.190 nan 0.000 0.436 149 L N 3.711 125.136 121.223 0.336 0.000 2.660 149 L HA 0.219 4.557 4.340 -0.003 0.000 0.272 149 L C -1.981 175.081 176.870 0.320 0.000 1.194 149 L CA -0.680 54.329 54.840 0.283 0.000 0.945 149 L CB 0.239 42.408 42.059 0.183 0.000 1.212 149 L HN 0.569 nan 8.230 nan 0.000 0.490 150 P HA 0.154 nan 4.420 nan 0.000 0.282 150 P C -1.115 176.248 177.300 0.104 0.000 1.249 150 P CA -0.706 62.336 63.100 -0.097 0.000 0.806 150 P CB 0.876 32.139 31.700 -0.728 0.000 0.984 151 Q N 0.460 120.403 119.800 0.239 0.000 2.332 151 Q HA 0.391 4.729 4.340 -0.003 0.000 0.263 151 Q C 1.211 177.389 176.000 0.298 0.000 0.979 151 Q CA 0.880 56.818 55.803 0.226 0.000 0.885 151 Q CB 0.069 28.896 28.738 0.149 0.000 1.218 151 Q HN 0.877 nan 8.270 nan 0.000 0.405 152 G N 1.615 110.570 108.800 0.258 0.000 2.234 152 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.235 152 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.235 152 G C -0.685 174.420 174.900 0.342 0.000 0.997 152 G CA -0.225 45.095 45.100 0.366 0.000 0.623 152 G HN 0.644 nan 8.290 nan 0.000 0.514 153 W N 2.885 124.084 121.300 -0.169 0.000 2.316 153 W HA 0.720 5.380 4.660 -0.001 0.000 0.311 153 W C 1.087 177.380 176.519 -0.376 0.000 1.217 153 W CA -0.750 56.336 57.345 -0.431 0.000 1.199 153 W CB 0.768 29.789 29.460 -0.732 0.000 1.202 153 W HN 0.035 nan 8.180 nan 0.000 0.528 154 K N 3.099 123.000 120.400 -0.831 0.000 2.365 154 K HA -0.028 4.290 4.320 -0.003 0.000 0.199 154 K C 2.017 177.917 176.600 -1.168 0.000 1.045 154 K CA 1.008 56.634 56.287 -1.102 0.000 0.962 154 K CB -0.074 31.379 32.500 -1.744 0.000 0.759 154 K HN 0.757 nan 8.250 nan 0.000 0.469 155 G N 0.486 108.087 108.800 -1.999 0.000 2.471 155 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.219 155 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.219 155 G C 1.415 175.635 174.900 -1.133 0.000 1.125 155 G CA 0.478 44.463 45.100 -1.859 0.000 0.775 155 G HN 0.148 nan 8.290 nan 0.000 0.548 156 S N 1.443 116.563 115.700 -0.967 0.000 2.345 156 S HA -0.051 4.417 4.470 -0.003 0.000 0.220 156 S C 0.206 174.366 174.600 -0.734 0.000 1.031 156 S CA 1.404 59.175 58.200 -0.714 0.000 0.996 156 S CB -0.695 61.955 63.200 -0.917 0.000 0.882 156 S HN 0.368 nan 8.310 nan 0.000 0.445 157 P HA 0.007 nan 4.420 nan 0.000 0.218 157 P C 1.257 178.460 177.300 -0.163 0.000 1.149 157 P CA 1.310 64.246 63.100 -0.273 0.000 0.817 157 P CB -0.125 31.440 31.700 -0.224 0.000 0.785 158 A N 0.225 122.890 122.820 -0.259 0.000 1.883 158 A HA -0.163 4.156 4.320 -0.003 0.000 0.217 158 A C 2.328 179.820 177.584 -0.152 0.000 1.186 158 A CA 1.575 53.485 52.037 -0.212 0.000 0.624 158 A CB -1.602 17.232 19.000 -0.276 0.000 0.822 158 A HN 0.133 nan 8.150 nan 0.000 0.444 159 I N -2.483 118.032 120.570 -0.093 0.000 2.439 159 I HA -0.146 4.023 4.170 -0.003 0.000 0.251 159 I C 2.079 178.240 176.117 0.073 0.000 1.139 159 I CA 1.053 62.370 61.300 0.028 0.000 1.438 159 I CB -0.103 37.968 38.000 0.119 0.000 1.085 159 I HN 0.391 nan 8.210 nan 0.000 0.427 160 F N 1.626 121.530 119.950 -0.078 0.000 2.789 160 F HA -0.057 4.469 4.527 -0.002 0.000 0.300 160 F C 2.453 178.237 175.800 -0.027 0.000 1.132 160 F CA 0.374 58.370 58.000 -0.007 0.000 1.404 160 F CB -0.171 38.887 39.000 0.095 0.000 1.114 160 F HN 0.132 nan 8.300 nan 0.000 0.584 161 Q N -0.193 119.581 119.800 -0.042 0.000 2.181 161 Q HA -0.205 4.133 4.340 -0.003 0.000 0.205 161 Q C 2.192 178.079 176.000 -0.187 0.000 0.980 161 Q CA 1.932 57.680 55.803 -0.092 0.000 0.862 161 Q CB -1.011 27.693 28.738 -0.057 0.000 0.905 161 Q HN 0.438 nan 8.270 nan 0.000 0.429 162 S N 0.905 116.487 115.700 -0.197 0.000 2.370 162 S HA -0.176 4.292 4.470 -0.003 0.000 0.226 162 S C 2.089 176.506 174.600 -0.304 0.000 1.033 162 S CA 1.478 59.559 58.200 -0.198 0.000 1.011 162 S CB -0.574 62.539 63.200 -0.145 0.000 0.852 162 S HN 0.435 nan 8.310 nan 0.000 0.457 163 S N 1.375 116.763 115.700 -0.521 0.000 2.395 163 S HA 0.126 4.594 4.470 -0.003 0.000 0.225 163 S C 1.791 175.948 174.600 -0.738 0.000 1.027 163 S CA 1.156 58.929 58.200 -0.711 0.000 0.965 163 S CB -0.458 62.095 63.200 -1.078 0.000 0.812 163 S HN 0.466 nan 8.310 nan 0.000 0.482 164 M N 2.193 121.379 119.600 -0.689 0.000 2.159 164 M HA -0.077 4.401 4.480 -0.003 0.000 0.263 164 M C 1.946 178.091 176.300 -0.259 0.000 1.063 164 M CA 1.596 56.698 55.300 -0.330 0.000 1.110 164 M CB -1.323 31.234 32.600 -0.072 0.000 1.374 164 M HN 0.159 nan 8.290 nan 0.000 0.411 165 T N 0.415 114.834 114.554 -0.224 0.000 2.746 165 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 165 T C 1.773 176.380 174.700 -0.155 0.000 1.039 165 T CA 1.615 63.627 62.100 -0.145 0.000 1.142 165 T CB -0.142 68.661 68.868 -0.108 0.000 0.866 165 T HN 0.442 nan 8.240 nan 0.000 0.444 166 K N 0.564 120.831 120.400 -0.221 0.000 2.063 166 K HA -0.023 4.295 4.320 -0.003 0.000 0.208 166 K C 2.168 178.624 176.600 -0.241 0.000 1.048 166 K CA 1.264 57.431 56.287 -0.198 0.000 0.928 166 K CB -0.345 32.009 32.500 -0.242 0.000 0.713 166 K HN 0.343 nan 8.250 nan 0.000 0.442 167 I N 0.904 121.187 120.570 -0.479 0.000 2.252 167 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 167 I C 1.856 177.887 176.117 -0.143 0.000 1.102 167 I CA 1.232 62.212 61.300 -0.533 0.000 1.385 167 I CB -0.121 37.416 38.000 -0.771 0.000 1.064 167 I HN 0.082 nan 8.210 nan 0.000 0.414 168 L N -0.091 121.057 121.223 -0.125 0.000 2.592 168 L HA 0.030 4.368 4.340 -0.003 0.000 0.227 168 L C 2.198 179.083 176.870 0.026 0.000 1.127 168 L CA 0.217 55.029 54.840 -0.047 0.000 0.884 168 L CB -0.342 41.690 42.059 -0.044 0.000 1.065 168 L HN 0.205 nan 8.230 nan 0.000 0.457 169 E N 1.144 121.355 120.200 0.017 0.000 2.023 169 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 169 E C -0.573 176.064 176.600 0.061 0.000 1.003 169 E CA 1.604 58.024 56.400 0.034 0.000 0.809 169 E CB -0.478 29.239 29.700 0.027 0.000 0.755 169 E HN 0.296 nan 8.360 nan 0.000 0.449 170 P HA -0.160 nan 4.420 nan 0.000 0.215 170 P C 1.145 178.486 177.300 0.068 0.000 1.153 170 P CA 1.081 64.257 63.100 0.126 0.000 0.853 170 P CB -0.177 31.677 31.700 0.257 0.000 0.788 171 F N 0.602 120.452 119.950 -0.166 0.000 2.146 171 F HA -0.115 4.412 4.527 0.001 0.000 0.298 171 F C 2.367 178.091 175.800 -0.128 0.000 1.096 171 F CA 1.410 59.240 58.000 -0.282 0.000 1.275 171 F CB -0.279 38.374 39.000 -0.579 0.000 1.008 171 F HN -0.298 nan 8.300 nan 0.000 0.480 172 R N 0.373 120.890 120.500 0.028 0.000 2.070 172 R HA -0.173 4.165 4.340 -0.003 0.000 0.232 172 R C 2.389 178.636 176.300 -0.089 0.000 1.138 172 R CA 1.760 57.849 56.100 -0.019 0.000 0.936 172 R CB -0.533 29.791 30.300 0.039 0.000 0.839 172 R HN 0.173 nan 8.270 nan 0.000 0.429 173 K N 0.868 121.238 120.400 -0.050 0.000 2.077 173 K HA -0.287 4.031 4.320 -0.003 0.000 0.213 173 K C 1.939 178.488 176.600 -0.084 0.000 1.051 173 K CA 2.048 58.307 56.287 -0.046 0.000 0.929 173 K CB -0.002 32.492 32.500 -0.011 0.000 0.715 173 K HN 0.254 nan 8.250 nan 0.000 0.451 174 Q N -0.452 119.268 119.800 -0.133 0.000 2.378 174 Q HA 0.021 4.359 4.340 -0.003 0.000 0.205 174 Q C -0.159 175.697 176.000 -0.240 0.000 0.954 174 Q CA 0.560 56.266 55.803 -0.162 0.000 0.901 174 Q CB 0.345 28.990 28.738 -0.156 0.000 0.981 174 Q HN 0.283 nan 8.270 nan 0.000 0.483 175 N N 0.550 119.054 118.700 -0.326 0.000 2.752 175 N HA 0.130 4.869 4.740 -0.003 0.000 0.260 175 N C -2.387 173.019 175.510 -0.174 0.000 1.562 175 N CA -0.837 52.026 53.050 -0.312 0.000 0.788 175 N CB 1.416 39.552 38.487 -0.584 0.000 1.192 175 N HN 0.055 nan 8.380 nan 0.000 0.503 176 P HA -0.004 nan 4.420 nan 0.000 0.226 176 P C 0.166 177.444 177.300 -0.037 0.000 1.153 176 P CA 1.046 64.110 63.100 -0.059 0.000 0.777 176 P CB 0.491 32.163 31.700 -0.047 0.000 0.794 177 D N -0.510 119.868 120.400 -0.037 0.000 2.342 177 D HA 0.182 4.821 4.640 -0.003 0.000 0.221 177 D C 0.657 176.960 176.300 0.006 0.000 1.101 177 D CA 0.045 54.036 54.000 -0.015 0.000 0.837 177 D CB 0.296 41.088 40.800 -0.014 0.000 0.938 177 D HN 0.276 nan 8.370 nan 0.000 0.508 178 I N 1.434 122.012 120.570 0.013 0.000 2.359 178 I HA 0.140 4.308 4.170 -0.003 0.000 0.294 178 I C 0.104 176.267 176.117 0.077 0.000 0.987 178 I CA -1.067 60.274 61.300 0.069 0.000 1.225 178 I CB 1.961 40.032 38.000 0.118 0.000 1.366 178 I HN -0.247 nan 8.210 nan 0.000 0.466 179 V N 5.743 125.705 119.914 0.081 0.000 2.427 179 V HA 0.640 4.759 4.120 -0.003 0.000 0.286 179 V C -0.438 175.729 176.094 0.122 0.000 1.034 179 V CA -0.419 61.925 62.300 0.073 0.000 0.893 179 V CB 1.509 33.344 31.823 0.021 0.000 0.982 179 V HN 0.529 nan 8.190 nan 0.000 0.452 180 I N 5.778 126.428 120.570 0.134 0.000 2.466 180 I HA 0.497 4.665 4.170 -0.003 0.000 0.289 180 I C -1.390 174.864 176.117 0.229 0.000 1.026 180 I CA -0.633 60.765 61.300 0.164 0.000 1.078 180 I CB 2.054 40.120 38.000 0.111 0.000 1.249 180 I HN 0.810 nan 8.210 nan 0.000 0.429 181 Y N 5.925 126.309 120.300 0.139 0.000 2.391 181 Y HA 0.388 4.936 4.550 -0.003 0.000 0.341 181 Y C -0.741 175.321 175.900 0.271 0.000 0.965 181 Y CA -0.783 57.416 58.100 0.165 0.000 1.067 181 Y CB 1.708 40.251 38.460 0.138 0.000 1.199 181 Y HN 0.524 nan 8.280 nan 0.000 0.450 182 Q N 5.515 125.126 119.800 -0.315 0.000 2.303 182 Q HA 0.284 4.623 4.340 -0.003 0.000 0.257 182 Q C -2.096 173.555 176.000 -0.583 0.000 0.941 182 Q CA -0.753 54.887 55.803 -0.271 0.000 0.931 182 Q CB 1.014 29.695 28.738 -0.096 0.000 1.215 182 Q HN 0.785 nan 8.270 nan 0.000 0.437 183 Y N 6.119 126.239 120.300 -0.300 0.000 2.326 183 Y HA 0.264 4.812 4.550 -0.003 0.000 0.329 183 Y C 0.252 176.195 175.900 0.071 0.000 0.973 183 Y CA -0.350 57.647 58.100 -0.170 0.000 1.162 183 Y CB 0.632 39.067 38.460 -0.041 0.000 1.147 183 Y HN 0.966 nan 8.280 nan 0.000 0.456 184 M N 1.550 120.844 119.600 -0.509 0.000 7.319 184 M HA -0.413 4.065 4.480 -0.003 0.000 0.304 184 M C -0.023 176.315 176.300 0.062 0.000 0.480 184 M CA 2.262 57.412 55.300 -0.249 0.000 1.311 184 M CB -0.889 31.630 32.600 -0.135 0.000 0.421 184 M HN 0.634 nan 8.290 nan 0.000 0.665 185 D N 1.189 121.695 120.400 0.176 0.000 2.342 185 D HA 0.220 4.859 4.640 -0.003 0.000 0.221 185 D C -0.518 175.796 176.300 0.023 0.000 1.101 185 D CA 0.505 54.580 54.000 0.125 0.000 0.837 185 D CB -0.029 40.814 40.800 0.073 0.000 0.938 185 D HN 0.332 nan 8.370 nan 0.000 0.508 186 D N 0.417 120.875 120.400 0.096 0.000 2.457 186 D HA 0.311 4.950 4.640 -0.003 0.000 0.240 186 D C -0.004 176.275 176.300 -0.035 0.000 1.041 186 D CA -0.524 53.465 54.000 -0.019 0.000 0.861 186 D CB 2.623 43.395 40.800 -0.046 0.000 1.394 186 D HN -0.096 nan 8.370 nan 0.000 0.473 187 L N 1.733 122.874 121.223 -0.138 0.000 2.289 187 L HA 0.308 4.646 4.340 -0.003 0.000 0.285 187 L C -0.876 175.882 176.870 -0.186 0.000 1.049 187 L CA -0.715 54.079 54.840 -0.076 0.000 0.804 187 L CB 0.683 42.697 42.059 -0.076 0.000 1.195 187 L HN 0.269 nan 8.230 nan 0.000 0.428 188 Y N 2.722 123.084 120.300 0.103 0.000 2.342 188 Y HA 0.388 4.936 4.550 -0.003 0.000 0.338 188 Y C -0.095 175.878 175.900 0.122 0.000 0.965 188 Y CA -0.667 57.521 58.100 0.147 0.000 1.159 188 Y CB 1.635 40.251 38.460 0.260 0.000 1.157 188 Y HN 0.136 nan 8.280 nan 0.000 0.486 189 V N 3.562 123.582 119.914 0.177 0.000 2.349 189 V HA 0.635 4.753 4.120 -0.003 0.000 0.284 189 V C 0.245 176.465 176.094 0.211 0.000 1.014 189 V CA -0.803 61.587 62.300 0.150 0.000 0.826 189 V CB 1.272 33.126 31.823 0.053 0.000 1.009 189 V HN 0.912 nan 8.190 nan 0.000 0.431 190 G N 2.953 111.863 108.800 0.184 0.000 2.415 190 G HA2 0.723 4.681 3.960 -0.003 0.000 0.327 190 G HA3 0.723 4.681 3.960 -0.003 0.000 0.327 190 G C -0.325 174.672 174.900 0.162 0.000 1.182 190 G CA -0.169 45.021 45.100 0.150 0.000 0.924 190 G HN 0.874 nan 8.290 nan 0.000 0.470 191 S N 0.171 115.974 115.700 0.172 0.000 2.661 191 S HA 0.519 4.987 4.470 -0.003 0.000 0.285 191 S C -0.541 174.088 174.600 0.049 0.000 1.138 191 S CA -0.790 57.498 58.200 0.147 0.000 0.855 191 S CB 2.437 65.808 63.200 0.284 0.000 1.136 191 S HN 0.300 nan 8.310 nan 0.000 0.484 192 D N 0.244 120.667 120.400 0.039 0.000 2.369 192 D HA 0.254 4.892 4.640 -0.003 0.000 0.211 192 D C 0.201 176.515 176.300 0.023 0.000 1.077 192 D CA -0.025 53.980 54.000 0.008 0.000 0.842 192 D CB -0.012 40.786 40.800 -0.003 0.000 0.947 192 D HN 0.231 nan 8.370 nan 0.000 0.509 193 L N 1.676 122.939 121.223 0.067 0.000 2.503 193 L HA -0.023 4.316 4.340 -0.003 0.000 0.287 193 L C 1.074 177.984 176.870 0.066 0.000 1.252 193 L CA 0.240 55.128 54.840 0.080 0.000 0.835 193 L CB -0.047 42.095 42.059 0.139 0.000 1.099 193 L HN -0.043 nan 8.230 nan 0.000 0.516 194 E N 0.848 121.081 120.200 0.055 0.000 2.418 194 E HA -0.072 4.276 4.350 -0.003 0.000 0.261 194 E C 1.039 177.690 176.600 0.085 0.000 1.070 194 E CA -0.239 56.187 56.400 0.044 0.000 0.931 194 E CB 0.642 30.358 29.700 0.027 0.000 0.954 194 E HN 0.421 nan 8.360 nan 0.000 0.439 195 I N 2.524 123.135 120.570 0.068 0.000 2.361 195 I HA -0.119 4.049 4.170 -0.003 0.000 0.251 195 I C 1.857 178.060 176.117 0.143 0.000 1.133 195 I CA 1.669 63.038 61.300 0.115 0.000 1.413 195 I CB -0.564 37.478 38.000 0.069 0.000 1.073 195 I HN 0.680 nan 8.210 nan 0.000 0.424 196 G N -0.547 108.304 108.800 0.086 0.000 2.418 196 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.217 196 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.217 196 G C 1.482 176.434 174.900 0.087 0.000 1.158 196 G CA 0.715 45.859 45.100 0.074 0.000 0.771 196 G HN 0.532 nan 8.290 nan 0.000 0.545 197 Q N -0.652 119.201 119.800 0.090 0.000 2.119 197 Q HA -0.082 4.257 4.340 -0.003 0.000 0.201 197 Q C 2.224 178.290 176.000 0.111 0.000 0.972 197 Q CA 1.278 57.132 55.803 0.084 0.000 0.847 197 Q CB -0.285 28.495 28.738 0.071 0.000 0.903 197 Q HN 0.727 nan 8.270 nan 0.000 0.433 198 H N 1.349 120.459 119.070 0.066 0.000 2.290 198 H HA -0.053 4.501 4.556 -0.003 0.000 0.298 198 H C 1.968 177.353 175.328 0.095 0.000 1.087 198 H CA 1.823 57.920 56.048 0.082 0.000 1.291 198 H CB 0.201 30.013 29.762 0.083 0.000 1.369 198 H HN 0.024 nan 8.280 nan 0.000 0.492 199 R N -0.780 119.786 120.500 0.110 0.000 2.115 199 R HA -0.074 4.265 4.340 -0.003 0.000 0.230 199 R C 2.300 178.618 176.300 0.031 0.000 1.111 199 R CA 1.567 57.714 56.100 0.077 0.000 0.976 199 R CB -0.166 30.245 30.300 0.184 0.000 0.870 199 R HN 0.350 nan 8.270 nan 0.000 0.445 200 T N 1.021 115.602 114.554 0.045 0.000 2.746 200 T HA -0.089 4.259 4.350 -0.003 0.000 0.267 200 T C 1.613 176.345 174.700 0.053 0.000 1.039 200 T CA 1.053 63.182 62.100 0.048 0.000 1.142 200 T CB 0.030 68.930 68.868 0.053 0.000 0.866 200 T HN 0.131 nan 8.240 nan 0.000 0.444 201 K N 0.739 121.165 120.400 0.042 0.000 2.217 201 K HA 0.073 4.391 4.320 -0.003 0.000 0.202 201 K C 2.146 178.790 176.600 0.073 0.000 1.051 201 K CA 0.583 56.945 56.287 0.126 0.000 0.952 201 K CB -0.279 32.299 32.500 0.131 0.000 0.736 201 K HN 0.325 nan 8.250 nan 0.000 0.453 202 I N 1.264 121.780 120.570 -0.090 0.000 2.202 202 I HA -0.210 3.959 4.170 -0.003 0.000 0.242 202 I C 2.412 178.480 176.117 -0.082 0.000 1.091 202 I CA 1.281 62.497 61.300 -0.141 0.000 1.368 202 I CB -1.008 36.887 38.000 -0.175 0.000 1.058 202 I HN 0.158 nan 8.210 nan 0.000 0.410 203 E N 1.502 121.686 120.200 -0.027 0.000 2.085 203 E HA -0.240 4.109 4.350 -0.003 0.000 0.194 203 E C 2.053 178.670 176.600 0.029 0.000 0.994 203 E CA 1.657 58.057 56.400 -0.001 0.000 0.801 203 E CB -0.128 29.585 29.700 0.021 0.000 0.743 203 E HN 0.450 nan 8.360 nan 0.000 0.453 204 E N -0.477 119.774 120.200 0.086 0.000 2.038 204 E HA -0.209 4.140 4.350 -0.003 0.000 0.195 204 E C 2.068 178.789 176.600 0.201 0.000 1.000 204 E CA 1.257 57.774 56.400 0.194 0.000 0.803 204 E CB -0.294 29.615 29.700 0.348 0.000 0.750 204 E HN 0.220 nan 8.360 nan 0.000 0.448 205 L N 1.462 122.633 121.223 -0.087 0.000 2.079 205 L HA -0.193 4.146 4.340 -0.003 0.000 0.210 205 L C 2.116 178.900 176.870 -0.143 0.000 1.081 205 L CA 1.655 56.224 54.840 -0.452 0.000 0.752 205 L CB -0.213 41.331 42.059 -0.859 0.000 0.896 205 L HN -0.012 nan 8.230 nan 0.000 0.433 206 R N -1.131 119.319 120.500 -0.085 0.000 2.081 206 R HA -0.157 4.181 4.340 -0.003 0.000 0.235 206 R C 2.175 178.486 176.300 0.017 0.000 1.131 206 R CA 1.397 57.472 56.100 -0.042 0.000 0.960 206 R CB -0.404 29.869 30.300 -0.045 0.000 0.856 206 R HN 0.486 nan 8.270 nan 0.000 0.436 207 Q N -0.060 119.761 119.800 0.035 0.000 2.084 207 Q HA -0.159 4.180 4.340 -0.003 0.000 0.202 207 Q C 2.065 178.094 176.000 0.048 0.000 0.978 207 Q CA 1.446 57.262 55.803 0.022 0.000 0.844 207 Q CB -0.518 28.216 28.738 -0.008 0.000 0.898 207 Q HN 0.592 nan 8.270 nan 0.000 0.426 208 H N 0.461 119.562 119.070 0.053 0.000 2.265 208 H HA -0.103 4.451 4.556 -0.003 0.000 0.295 208 H C 2.364 177.829 175.328 0.229 0.000 1.084 208 H CA 1.452 57.581 56.048 0.135 0.000 1.261 208 H CB -0.167 29.653 29.762 0.097 0.000 1.360 208 H HN 0.177 nan 8.280 nan 0.000 0.487 209 L N 0.201 121.576 121.223 0.254 0.000 2.079 209 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 209 L C 2.705 179.716 176.870 0.235 0.000 1.081 209 L CA 0.477 55.446 54.840 0.215 0.000 0.752 209 L CB -0.382 41.705 42.059 0.048 0.000 0.896 209 L HN 0.135 nan 8.230 nan 0.000 0.433 210 L N -0.036 121.267 121.223 0.133 0.000 2.127 210 L HA -0.191 4.148 4.340 -0.003 0.000 0.211 210 L C 2.480 179.390 176.870 0.067 0.000 1.089 210 L CA 1.624 56.511 54.840 0.079 0.000 0.757 210 L CB -0.473 41.603 42.059 0.029 0.000 0.899 210 L HN 0.060 nan 8.230 nan 0.000 0.434 211 R N -1.634 118.897 120.500 0.052 0.000 2.285 211 R HA -0.110 4.229 4.340 -0.003 0.000 0.213 211 R C 0.711 176.855 176.300 -0.261 0.000 1.068 211 R CA 0.872 56.890 56.100 -0.136 0.000 1.004 211 R CB -0.544 29.608 30.300 -0.248 0.000 0.873 211 R HN 0.511 nan 8.270 nan 0.000 0.467 212 W N -0.576 120.744 121.300 0.034 0.000 2.966 212 W HA 0.454 5.112 4.660 -0.004 0.000 0.406 212 W C 0.284 176.830 176.519 0.045 0.000 1.027 212 W CA -0.172 57.205 57.345 0.053 0.000 1.930 212 W CB 0.042 29.551 29.460 0.081 0.000 1.144 212 W HN 0.052 nan 8.180 nan 0.000 0.626 213 G N 1.949 110.857 108.800 0.179 0.000 2.694 213 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.247 213 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.247 213 G C -0.921 174.026 174.900 0.079 0.000 0.989 213 G CA -0.208 44.957 45.100 0.108 0.000 1.252 213 G HN 0.268 nan 8.290 nan 0.000 0.483 214 L N -0.111 121.139 121.223 0.046 0.000 2.656 214 L HA 0.757 5.096 4.340 -0.003 0.000 0.252 214 L C 1.463 178.317 176.870 -0.026 0.000 1.129 214 L CA -0.392 54.443 54.840 -0.008 0.000 0.962 214 L CB 1.296 43.352 42.059 -0.005 0.000 1.565 214 L HN 0.850 nan 8.230 nan 0.000 0.389 230 M N 2.005 121.424 119.600 -0.301 0.000 2.879 230 M HA 0.488 4.966 4.480 -0.003 0.000 0.241 230 M C 1.178 177.428 176.300 -0.085 0.000 1.523 230 M CA 2.298 57.441 55.300 -0.262 0.000 1.195 230 M CB 0.778 32.925 32.600 -0.755 0.000 1.277 230 M HN 0.104 nan 8.290 nan 0.000 0.557 231 G N 0.025 108.753 108.800 -0.121 0.000 2.760 231 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.246 231 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.246 231 G C -0.275 174.627 174.900 0.003 0.000 1.359 231 G CA 0.116 45.216 45.100 0.000 0.000 0.861 231 G HN 0.453 nan 8.290 nan 0.000 0.541 232 Y N 1.207 121.476 120.300 -0.052 0.000 2.092 232 Y HA 0.221 4.769 4.550 -0.003 0.000 0.282 232 Y C 1.813 177.675 175.900 -0.063 0.000 1.126 232 Y CA 2.674 60.745 58.100 -0.047 0.000 1.111 232 Y CB 0.072 38.533 38.460 0.001 0.000 0.987 232 Y HN 0.693 nan 8.280 nan 0.000 0.489 233 E N -0.514 119.752 120.200 0.110 0.000 2.235 233 E HA 0.394 4.743 4.350 -0.003 0.000 0.265 233 E C -1.180 175.248 176.600 -0.287 0.000 0.940 233 E CA -0.509 55.827 56.400 -0.107 0.000 0.819 233 E CB 1.481 31.083 29.700 -0.163 0.000 1.206 233 E HN 0.112 nan 8.360 nan 0.000 0.409 234 L N 2.036 123.111 121.223 -0.247 0.000 2.439 234 L HA 0.317 4.656 4.340 -0.003 0.000 0.261 234 L C 0.058 176.569 176.870 -0.598 0.000 1.153 234 L CA -0.288 54.440 54.840 -0.187 0.000 0.808 234 L CB 0.426 42.533 42.059 0.081 0.000 1.126 234 L HN 0.453 nan 8.230 nan 0.000 0.460 235 H N 1.769 120.765 119.070 -0.123 0.000 2.380 235 H HA 0.181 4.736 4.556 -0.003 0.000 0.231 235 H C -1.955 172.955 175.328 -0.696 0.000 1.415 235 H CA -1.506 54.371 56.048 -0.284 0.000 1.433 235 H CB 0.883 30.581 29.762 -0.107 0.000 1.544 235 H HN 0.405 nan 8.280 nan 0.000 0.503 236 P HA -0.101 nan 4.420 nan 0.000 0.220 236 P C 1.296 178.171 177.300 -0.709 0.000 1.152 236 P CA 0.838 62.928 63.100 -1.684 0.000 0.812 236 P CB 0.457 31.299 31.700 -1.429 0.000 0.792 237 D N 1.116 121.288 120.400 -0.380 0.000 2.311 237 D HA -0.184 4.455 4.640 -0.003 0.000 0.212 237 D C 1.038 177.281 176.300 -0.095 0.000 0.972 237 D CA 1.075 54.969 54.000 -0.177 0.000 0.887 237 D CB -0.506 40.221 40.800 -0.122 0.000 0.915 237 D HN 0.211 nan 8.370 nan 0.000 0.497 238 K N -0.482 119.856 120.400 -0.104 0.000 2.397 238 K HA 0.069 4.388 4.320 -0.003 0.000 0.202 238 K C -0.080 176.642 176.600 0.202 0.000 1.022 238 K CA -0.492 55.815 56.287 0.033 0.000 1.141 238 K CB 0.281 32.805 32.500 0.040 0.000 0.857 238 K HN 0.090 nan 8.250 nan 0.000 0.514 239 W N 2.795 124.123 121.300 0.047 0.000 2.261 239 W HA 0.126 4.785 4.660 -0.001 0.000 0.323 239 W C 1.076 177.620 176.519 0.043 0.000 1.243 239 W CA -0.623 56.753 57.345 0.052 0.000 1.210 239 W CB 0.662 30.145 29.460 0.038 0.000 1.149 239 W HN 0.001 nan 8.180 nan 0.000 0.562 240 T N -1.094 113.621 114.554 0.268 0.000 2.858 240 T HA 0.640 4.988 4.350 -0.003 0.000 0.285 240 T C -0.886 173.885 174.700 0.118 0.000 1.052 240 T CA -0.905 61.292 62.100 0.162 0.000 1.009 240 T CB 1.841 70.787 68.868 0.129 0.000 1.241 240 T HN 0.190 nan 8.240 nan 0.000 0.542 241 V N 1.145 121.121 119.914 0.103 0.000 2.509 241 V HA 0.459 4.578 4.120 -0.003 0.000 0.284 241 V C -0.210 175.931 176.094 0.078 0.000 1.047 241 V CA -0.518 61.837 62.300 0.091 0.000 0.952 241 V CB 1.242 33.140 31.823 0.124 0.000 0.988 241 V HN 1.001 nan 8.190 nan 0.000 0.469 242 Q N 8.078 127.906 119.800 0.047 0.000 2.344 242 Q HA 0.364 4.703 4.340 -0.003 0.000 0.253 242 Q C -2.474 173.606 176.000 0.134 0.000 1.050 242 Q CA -1.457 54.384 55.803 0.063 0.000 0.912 242 Q CB 0.994 29.735 28.738 0.004 0.000 1.258 242 Q HN 0.528 nan 8.270 nan 0.000 0.443 243 P HA 0.065 nan 4.420 nan 0.000 0.271 243 P C -0.555 176.844 177.300 0.166 0.000 1.220 243 P CA -0.111 63.070 63.100 0.135 0.000 0.768 243 P CB 0.464 32.212 31.700 0.081 0.000 0.848 244 I N 3.002 123.701 120.570 0.214 0.000 2.943 244 I HA -0.076 4.093 4.170 -0.003 0.000 0.296 244 I C 0.588 176.771 176.117 0.111 0.000 1.220 244 I CA 0.539 61.967 61.300 0.213 0.000 1.409 244 I CB -0.199 37.939 38.000 0.230 0.000 1.374 244 I HN 0.129 nan 8.210 nan 0.000 0.545 245 V N 6.439 126.422 119.914 0.115 0.000 2.398 245 V HA 0.540 4.659 4.120 -0.003 0.000 0.286 245 V C -0.209 175.935 176.094 0.085 0.000 1.026 245 V CA -0.888 61.461 62.300 0.082 0.000 0.868 245 V CB 1.321 33.191 31.823 0.078 0.000 0.982 245 V HN 0.439 nan 8.190 nan 0.000 0.443 246 L N 6.434 127.704 121.223 0.078 0.000 2.292 246 L HA 0.551 4.889 4.340 -0.003 0.000 0.284 246 L C -1.836 175.111 176.870 0.128 0.000 1.065 246 L CA -1.645 53.262 54.840 0.111 0.000 0.806 246 L CB 1.406 43.523 42.059 0.097 0.000 1.175 246 L HN 0.483 nan 8.230 nan 0.000 0.431 247 P HA 0.145 nan 4.420 nan 0.000 0.272 247 P C -0.910 176.479 177.300 0.149 0.000 1.223 247 P CA -0.322 62.829 63.100 0.085 0.000 0.784 247 P CB 0.929 32.617 31.700 -0.020 0.000 0.923 248 E N 1.400 121.640 120.200 0.066 0.000 2.156 248 E HA 0.301 4.649 4.350 -0.003 0.000 0.279 248 E C -0.422 176.138 176.600 -0.066 0.000 0.965 248 E CA -0.517 55.940 56.400 0.095 0.000 0.789 248 E CB 1.027 30.774 29.700 0.077 0.000 1.098 248 E HN 0.264 nan 8.360 nan 0.000 0.397 249 K N 3.104 123.429 120.400 -0.126 0.000 2.397 249 K HA 0.098 4.416 4.320 -0.003 0.000 0.253 249 K C 0.255 176.744 176.600 -0.185 0.000 0.932 249 K CA -0.605 55.431 56.287 -0.418 0.000 0.795 249 K CB 1.596 33.348 32.500 -1.247 0.000 1.159 249 K HN 0.585 nan 8.250 nan 0.000 0.424 250 D N 0.952 121.268 120.400 -0.140 0.000 2.204 250 D HA -0.205 4.434 4.640 -0.003 0.000 0.189 250 D C 0.336 176.611 176.300 -0.041 0.000 1.006 250 D CA 1.505 55.466 54.000 -0.064 0.000 0.855 250 D CB 0.119 40.874 40.800 -0.074 0.000 0.946 250 D HN 0.209 nan 8.370 nan 0.000 0.448 251 S N -1.385 114.227 115.700 -0.148 0.000 2.541 251 S HA 0.414 4.883 4.470 -0.003 0.000 0.280 251 S C -2.094 172.387 174.600 -0.198 0.000 1.112 251 S CA -0.885 57.282 58.200 -0.055 0.000 0.925 251 S CB 1.027 64.212 63.200 -0.026 0.000 1.067 251 S HN 0.269 nan 8.310 nan 0.000 0.479 252 W N 2.893 124.193 121.300 0.001 0.000 2.361 252 W HA 0.412 5.071 4.660 -0.003 0.000 0.314 252 W C 0.827 177.347 176.519 0.002 0.000 1.041 252 W CA -0.541 56.805 57.345 0.002 0.000 1.241 252 W CB 1.318 30.779 29.460 0.001 0.000 1.279 252 W HN 0.712 nan 8.180 nan 0.000 0.436 253 T N -1.492 113.168 114.554 0.176 0.000 2.788 253 T HA 0.235 4.583 4.350 -0.003 0.000 0.280 253 T C 0.952 175.741 174.700 0.149 0.000 0.984 253 T CA -0.633 61.540 62.100 0.122 0.000 0.972 253 T CB 1.087 69.990 68.868 0.059 0.000 1.039 253 T HN 0.178 nan 8.240 nan 0.000 0.530 254 V N 1.527 121.499 119.914 0.097 0.000 2.261 254 V HA -0.179 3.940 4.120 -0.003 0.000 0.246 254 V C 2.924 179.072 176.094 0.090 0.000 1.047 254 V CA 2.171 64.521 62.300 0.084 0.000 1.015 254 V CB -1.320 30.536 31.823 0.054 0.000 0.642 254 V HN 1.011 nan 8.190 nan 0.000 0.446 255 N N 0.249 118.994 118.700 0.074 0.000 2.049 255 N HA -0.294 4.444 4.740 -0.003 0.000 0.198 255 N C 1.553 177.125 175.510 0.104 0.000 1.030 255 N CA 2.140 55.233 53.050 0.071 0.000 0.870 255 N CB -0.153 38.362 38.487 0.046 0.000 1.045 255 N HN 0.501 nan 8.380 nan 0.000 0.434 256 D N 0.652 121.132 120.400 0.134 0.000 2.123 256 D HA -0.135 4.503 4.640 -0.003 0.000 0.196 256 D C 2.060 178.553 176.300 0.323 0.000 0.992 256 D CA 0.944 55.068 54.000 0.207 0.000 0.833 256 D CB -0.302 40.626 40.800 0.214 0.000 0.954 256 D HN 0.472 nan 8.370 nan 0.000 0.455 257 I N 0.758 121.498 120.570 0.283 0.000 2.353 257 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 257 I C 2.521 178.697 176.117 0.100 0.000 1.119 257 I CA 0.710 62.107 61.300 0.161 0.000 1.417 257 I CB -0.214 37.819 38.000 0.057 0.000 1.078 257 I HN -0.058 nan 8.210 nan 0.000 0.421 258 Q N 0.976 120.835 119.800 0.097 0.000 2.045 258 Q HA -0.247 4.091 4.340 -0.003 0.000 0.206 258 Q C 2.254 178.317 176.000 0.105 0.000 0.991 258 Q CA 1.597 57.449 55.803 0.081 0.000 0.851 258 Q CB -0.168 28.615 28.738 0.074 0.000 0.911 258 Q HN 0.417 nan 8.270 nan 0.000 0.418 259 K N 0.328 120.806 120.400 0.130 0.000 2.063 259 K HA -0.187 4.132 4.320 -0.003 0.000 0.208 259 K C 2.125 178.822 176.600 0.162 0.000 1.048 259 K CA 0.912 57.292 56.287 0.156 0.000 0.928 259 K CB -0.385 32.199 32.500 0.139 0.000 0.713 259 K HN 0.136 nan 8.250 nan 0.000 0.442 260 L N 1.233 122.552 121.223 0.160 0.000 1.994 260 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 260 L C 2.253 179.147 176.870 0.039 0.000 1.071 260 L CA 1.370 56.284 54.840 0.125 0.000 0.745 260 L CB -0.583 41.560 42.059 0.139 0.000 0.892 260 L HN -0.139 nan 8.230 nan 0.000 0.431 261 V N 0.068 119.995 119.914 0.021 0.000 2.392 261 V HA -0.259 3.859 4.120 -0.003 0.000 0.249 261 V C 2.547 178.620 176.094 -0.035 0.000 1.059 261 V CA 1.759 64.049 62.300 -0.017 0.000 1.051 261 V CB -1.500 30.317 31.823 -0.010 0.000 0.658 261 V HN 0.655 nan 8.190 nan 0.000 0.455 262 G N -0.822 107.986 108.800 0.014 0.000 2.433 262 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.216 262 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.216 262 G C 1.680 176.373 174.900 -0.346 0.000 1.186 262 G CA 0.688 45.783 45.100 -0.008 0.000 0.779 262 G HN 0.385 nan 8.290 nan 0.000 0.543 263 K N -0.154 120.108 120.400 -0.230 0.000 2.032 263 K HA -0.004 4.315 4.320 -0.003 0.000 0.209 263 K C 2.596 179.094 176.600 -0.169 0.000 1.048 263 K CA 1.046 57.149 56.287 -0.307 0.000 0.927 263 K CB -0.380 32.130 32.500 0.018 0.000 0.712 263 K HN 0.297 nan 8.250 nan 0.000 0.441 264 L N 0.797 121.948 121.223 -0.120 0.000 2.109 264 L HA -0.178 4.160 4.340 -0.003 0.000 0.207 264 L C 2.247 179.023 176.870 -0.155 0.000 1.086 264 L CA 0.904 55.675 54.840 -0.114 0.000 0.760 264 L CB -0.471 41.534 42.059 -0.089 0.000 0.910 264 L HN 0.238 nan 8.230 nan 0.000 0.437 265 N N -0.069 118.527 118.700 -0.173 0.000 2.120 265 N HA -0.285 4.454 4.740 -0.003 0.000 0.188 265 N C 1.708 177.079 175.510 -0.230 0.000 1.024 265 N CA 1.582 54.526 53.050 -0.176 0.000 0.852 265 N CB -0.296 38.102 38.487 -0.147 0.000 1.003 265 N HN 0.437 nan 8.380 nan 0.000 0.424 266 W N 0.677 121.618 121.300 -0.599 0.000 2.476 266 W HA 0.256 4.914 4.660 -0.003 0.000 0.281 266 W C 2.040 178.362 176.519 -0.328 0.000 1.230 266 W CA 1.323 58.283 57.345 -0.642 0.000 1.287 266 W CB -0.423 28.220 29.460 -1.363 0.000 1.108 266 W HN 0.118 nan 8.180 nan 0.000 0.567 267 A N 0.482 122.960 122.820 -0.571 0.000 2.015 267 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 267 A C 2.083 179.486 177.584 -0.303 0.000 1.163 267 A CA 2.043 53.727 52.037 -0.588 0.000 0.646 267 A CB -1.412 17.415 19.000 -0.289 0.000 0.806 267 A HN 0.406 nan 8.150 nan 0.000 0.448 268 S N -0.202 115.346 115.700 -0.253 0.000 2.500 268 S HA -0.181 4.287 4.470 -0.003 0.000 0.239 268 S C 1.637 176.132 174.600 -0.175 0.000 0.989 268 S CA 1.173 59.277 58.200 -0.159 0.000 0.951 268 S CB -0.437 62.682 63.200 -0.135 0.000 0.759 268 S HN 0.705 nan 8.310 nan 0.000 0.523 269 Q N 0.346 119.978 119.800 -0.280 0.000 2.269 269 Q HA 0.213 4.552 4.340 -0.003 0.000 0.201 269 Q C 2.007 177.861 176.000 -0.243 0.000 0.946 269 Q CA 0.909 56.554 55.803 -0.263 0.000 0.877 269 Q CB -0.152 28.385 28.738 -0.336 0.000 0.963 269 Q HN 0.648 nan 8.270 nan 0.000 0.472 270 I N -1.119 119.282 120.570 -0.282 0.000 2.729 270 I HA -0.043 4.126 4.170 -0.003 0.000 0.256 270 I C 0.124 176.048 176.117 -0.322 0.000 1.115 270 I CA 0.387 61.501 61.300 -0.310 0.000 1.446 270 I CB 0.244 38.010 38.000 -0.391 0.000 1.176 270 I HN -0.031 nan 8.210 nan 0.000 0.446 271 Y N 2.272 122.464 120.300 -0.179 0.000 2.353 271 Y HA 0.364 4.912 4.550 -0.003 0.000 0.340 271 Y C -2.299 173.548 175.900 -0.088 0.000 0.972 271 Y CA -3.228 54.808 58.100 -0.107 0.000 1.157 271 Y CB 0.059 38.460 38.460 -0.099 0.000 1.157 271 Y HN -0.118 nan 8.280 nan 0.000 0.495 272 P HA 0.120 nan 4.420 nan 0.000 0.262 272 P C 0.773 178.113 177.300 0.067 0.000 1.199 272 P CA 1.162 64.290 63.100 0.047 0.000 0.763 272 P CB 0.450 32.182 31.700 0.054 0.000 0.790 273 G N 3.016 111.833 108.800 0.028 0.000 2.192 273 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.193 273 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.193 273 G C 0.132 175.025 174.900 -0.012 0.000 0.999 273 G CA -0.643 44.465 45.100 0.013 0.000 0.659 273 G HN 0.414 nan 8.290 nan 0.000 0.503 274 I N 0.611 121.168 120.570 -0.022 0.000 2.692 274 I HA 0.512 4.681 4.170 -0.003 0.000 0.284 274 I C 0.504 176.587 176.117 -0.057 0.000 1.159 274 I CA 0.364 61.630 61.300 -0.055 0.000 1.423 274 I CB 1.316 39.268 38.000 -0.079 0.000 1.380 274 I HN 0.160 nan 8.210 nan 0.000 0.580 275 K N 3.733 124.094 120.400 -0.064 0.000 2.498 275 K HA 0.509 4.828 4.320 -0.003 0.000 0.254 275 K C -0.088 176.471 176.600 -0.069 0.000 0.933 275 K CA -0.557 55.694 56.287 -0.060 0.000 0.806 275 K CB 1.937 34.407 32.500 -0.050 0.000 1.301 275 K HN 0.299 nan 8.250 nan 0.000 0.432 276 V N 0.400 120.274 119.914 -0.066 0.000 3.426 276 V HA 0.276 4.394 4.120 -0.003 0.000 0.279 276 V C 1.806 177.862 176.094 -0.063 0.000 1.544 276 V CA 0.576 62.834 62.300 -0.070 0.000 1.017 276 V CB 0.178 31.959 31.823 -0.069 0.000 0.821 276 V HN 0.787 nan 8.190 nan 0.000 0.432 277 R N 0.909 121.376 120.500 -0.055 0.000 2.159 277 R HA -0.281 4.057 4.340 -0.003 0.000 0.249 277 R C 2.299 178.568 176.300 -0.052 0.000 1.136 277 R CA 2.974 59.045 56.100 -0.048 0.000 0.951 277 R CB -0.340 29.935 30.300 -0.042 0.000 0.876 277 R HN 0.572 nan 8.270 nan 0.000 0.440 278 Q N 0.325 120.089 119.800 -0.060 0.000 2.084 278 Q HA -0.135 4.204 4.340 -0.003 0.000 0.202 278 Q C 2.366 178.317 176.000 -0.081 0.000 0.978 278 Q CA 1.605 57.367 55.803 -0.067 0.000 0.844 278 Q CB -0.270 28.424 28.738 -0.073 0.000 0.898 278 Q HN 0.474 nan 8.270 nan 0.000 0.426 279 L N -0.458 120.708 121.223 -0.096 0.000 2.093 279 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 279 L C 2.591 179.413 176.870 -0.080 0.000 1.085 279 L CA 0.722 55.493 54.840 -0.114 0.000 0.755 279 L CB -0.446 41.532 42.059 -0.134 0.000 0.904 279 L HN 0.191 nan 8.230 nan 0.000 0.435 280 C N -0.485 118.778 119.300 -0.060 0.000 2.432 280 C HA -0.127 4.331 4.460 -0.003 0.000 0.280 280 C C 2.781 177.750 174.990 -0.035 0.000 1.353 280 C CA 0.388 59.382 59.018 -0.041 0.000 1.766 280 C CB -0.710 27.010 27.740 -0.035 0.000 1.924 280 C HN 0.416 nan 8.230 nan 0.000 0.509 281 K N 0.526 120.902 120.400 -0.041 0.000 2.152 281 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 281 K C 1.699 178.279 176.600 -0.033 0.000 1.048 281 K CA 1.165 57.431 56.287 -0.035 0.000 0.933 281 K CB -0.145 32.332 32.500 -0.037 0.000 0.721 281 K HN 0.311 nan 8.250 nan 0.000 0.447 282 L N 0.887 122.085 121.223 -0.043 0.000 2.042 282 L HA -0.142 4.197 4.340 -0.003 0.000 0.210 282 L C 0.934 177.793 176.870 -0.019 0.000 1.076 282 L CA 1.360 56.178 54.840 -0.037 0.000 0.749 282 L CB -0.563 41.461 42.059 -0.059 0.000 0.893 282 L HN 0.112 nan 8.230 nan 0.000 0.432 283 L N 1.176 122.390 121.223 -0.015 0.000 2.401 283 L HA 0.125 4.463 4.340 -0.003 0.000 0.283 283 L C 1.779 178.647 176.870 -0.003 0.000 1.151 283 L CA -0.135 54.703 54.840 -0.003 0.000 0.942 283 L CB 0.100 42.160 42.059 0.001 0.000 1.283 283 L HN 0.298 nan 8.230 nan 0.000 0.442 284 R N 2.349 122.848 120.500 -0.001 0.000 2.057 284 R HA 0.094 4.432 4.340 -0.003 0.000 0.229 284 R C 0.535 176.835 176.300 -0.000 0.000 1.136 284 R CA 1.058 57.156 56.100 -0.002 0.000 0.952 284 R CB 0.032 30.332 30.300 -0.001 0.000 0.848 284 R HN 0.591 nan 8.270 nan 0.000 0.430 285 G N -0.154 108.647 108.800 0.003 0.000 2.509 285 G HA2 0.173 4.131 3.960 -0.003 0.000 0.216 285 G HA3 0.173 4.131 3.960 -0.003 0.000 0.216 285 G C -0.543 174.361 174.900 0.006 0.000 3.092 285 G CA -0.354 44.748 45.100 0.004 0.000 0.700 285 G HN 0.202 nan 8.290 nan 0.000 0.451 286 T N 0.278 114.837 114.554 0.008 0.000 4.010 286 T HA -0.173 4.175 4.350 -0.003 0.000 0.368 286 T C 0.556 175.262 174.700 0.010 0.000 0.758 286 T CA 1.440 63.545 62.100 0.009 0.000 2.003 286 T CB -1.173 67.699 68.868 0.007 0.000 1.806 286 T HN 0.809 nan 8.240 nan 0.000 0.852 287 K N 0.401 120.808 120.400 0.013 0.000 2.109 287 K HA 0.767 5.085 4.320 -0.003 0.000 0.243 287 K C 0.835 177.445 176.600 0.016 0.000 1.006 287 K CA -0.522 55.774 56.287 0.015 0.000 0.917 287 K CB 1.083 33.594 32.500 0.018 0.000 1.081 287 K HN 0.429 nan 8.250 nan 0.000 0.468 288 A N 1.559 124.389 122.820 0.016 0.000 2.425 288 A HA 0.106 4.424 4.320 -0.003 0.000 0.249 288 A C 1.256 178.854 177.584 0.022 0.000 1.084 288 A CA -0.170 51.877 52.037 0.017 0.000 0.781 288 A CB -0.039 18.969 19.000 0.014 0.000 1.019 288 A HN 0.765 nan 8.150 nan 0.000 0.490 289 L N 1.570 122.806 121.223 0.021 0.000 2.141 289 L HA -0.131 4.208 4.340 -0.003 0.000 0.209 289 L C 2.606 179.493 176.870 0.029 0.000 1.094 289 L CA 1.854 56.710 54.840 0.027 0.000 0.763 289 L CB -0.611 41.462 42.059 0.022 0.000 0.908 289 L HN 0.978 nan 8.230 nan 0.000 0.437 290 T N -3.379 111.188 114.554 0.021 0.000 3.085 290 T HA -0.125 4.223 4.350 -0.003 0.000 0.263 290 T C 0.817 175.532 174.700 0.025 0.000 1.127 290 T CA -0.072 62.039 62.100 0.019 0.000 1.103 290 T CB -0.286 68.589 68.868 0.011 0.000 0.921 290 T HN 0.259 nan 8.240 nan 0.000 0.510 291 E N 2.000 122.218 120.200 0.029 0.000 2.406 291 E HA 0.220 4.568 4.350 -0.003 0.000 0.258 291 E C -0.015 176.613 176.600 0.046 0.000 1.043 291 E CA -0.429 55.990 56.400 0.032 0.000 0.929 291 E CB 0.621 30.338 29.700 0.029 0.000 0.969 291 E HN 0.252 nan 8.360 nan 0.000 0.462 292 V N 6.339 126.280 119.914 0.046 0.000 2.740 292 V HA 0.237 4.356 4.120 -0.003 0.000 0.303 292 V C -0.114 176.022 176.094 0.069 0.000 1.054 292 V CA 0.155 62.495 62.300 0.066 0.000 1.106 292 V CB 0.670 32.526 31.823 0.055 0.000 0.957 292 V HN 0.718 nan 8.190 nan 0.000 0.486 293 I N 7.524 128.151 120.570 0.096 0.000 2.644 293 I HA 0.558 4.726 4.170 -0.003 0.000 0.291 293 I C -2.520 173.642 176.117 0.076 0.000 1.180 293 I CA -2.182 59.160 61.300 0.070 0.000 1.040 293 I CB 2.729 40.763 38.000 0.057 0.000 1.255 293 I HN 0.612 nan 8.210 nan 0.000 0.422 294 P HA 0.145 nan 4.420 nan 0.000 0.268 294 P C -0.996 176.298 177.300 -0.009 0.000 1.205 294 P CA -0.169 62.952 63.100 0.035 0.000 0.771 294 P CB 0.568 32.279 31.700 0.019 0.000 0.858 295 L N 0.370 121.582 121.223 -0.019 0.000 2.268 295 L HA 0.444 4.782 4.340 -0.003 0.000 0.289 295 L C 0.807 177.630 176.870 -0.079 0.000 1.064 295 L CA -0.715 54.059 54.840 -0.111 0.000 0.824 295 L CB 0.327 42.291 42.059 -0.158 0.000 1.202 295 L HN 0.257 nan 8.230 nan 0.000 0.433 296 T N 0.671 115.172 114.554 -0.089 0.000 2.802 296 T HA 0.071 4.419 4.350 -0.003 0.000 0.305 296 T C 1.063 175.724 174.700 -0.066 0.000 1.053 296 T CA 0.160 62.221 62.100 -0.064 0.000 1.058 296 T CB 0.725 69.557 68.868 -0.061 0.000 0.988 296 T HN 0.868 nan 8.240 nan 0.000 0.539 297 E N 1.001 121.174 120.200 -0.046 0.000 2.072 297 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 297 E C 2.088 178.660 176.600 -0.047 0.000 0.985 297 E CA 1.290 57.666 56.400 -0.040 0.000 0.801 297 E CB 0.054 29.737 29.700 -0.028 0.000 0.750 297 E HN 0.716 nan 8.360 nan 0.000 0.452 298 E N 1.059 121.229 120.200 -0.050 0.000 2.046 298 E HA -0.122 4.226 4.350 -0.003 0.000 0.190 298 E C 1.962 178.520 176.600 -0.070 0.000 0.982 298 E CA 1.085 57.453 56.400 -0.052 0.000 0.800 298 E CB -0.231 29.441 29.700 -0.047 0.000 0.756 298 E HN 0.236 nan 8.360 nan 0.000 0.449 299 A N 1.413 124.179 122.820 -0.090 0.000 1.908 299 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 299 A C 2.060 179.561 177.584 -0.139 0.000 1.181 299 A CA 1.574 53.534 52.037 -0.127 0.000 0.627 299 A CB -0.437 18.465 19.000 -0.163 0.000 0.818 299 A HN 0.095 nan 8.150 nan 0.000 0.445 300 E N -0.537 119.592 120.200 -0.119 0.000 2.150 300 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 300 E C 1.993 178.552 176.600 -0.068 0.000 0.985 300 E CA 0.539 56.880 56.400 -0.098 0.000 0.814 300 E CB -0.238 29.422 29.700 -0.067 0.000 0.752 300 E HN 0.447 nan 8.360 nan 0.000 0.466 301 L N 1.074 122.262 121.223 -0.058 0.000 2.005 301 L HA -0.154 4.184 4.340 -0.003 0.000 0.207 301 L C 2.436 179.276 176.870 -0.050 0.000 1.072 301 L CA 1.588 56.401 54.840 -0.045 0.000 0.744 301 L CB -1.087 40.950 42.059 -0.038 0.000 0.895 301 L HN 0.196 nan 8.230 nan 0.000 0.433 302 E N -0.361 119.803 120.200 -0.061 0.000 2.086 302 E HA -0.306 4.042 4.350 -0.003 0.000 0.200 302 E C 2.248 178.805 176.600 -0.071 0.000 1.012 302 E CA 1.665 58.026 56.400 -0.066 0.000 0.812 302 E CB -0.088 29.567 29.700 -0.076 0.000 0.743 302 E HN 0.212 nan 8.360 nan 0.000 0.453 303 L N 0.786 121.957 121.223 -0.086 0.000 2.012 303 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 303 L C 2.297 179.137 176.870 -0.049 0.000 1.073 303 L CA 2.418 57.208 54.840 -0.083 0.000 0.748 303 L CB -0.995 40.994 42.059 -0.116 0.000 0.891 303 L HN 0.225 nan 8.230 nan 0.000 0.431 304 A N -1.236 121.560 122.820 -0.040 0.000 1.930 304 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 304 A C 2.141 179.709 177.584 -0.027 0.000 1.175 304 A CA 1.622 53.646 52.037 -0.023 0.000 0.627 304 A CB -0.521 18.468 19.000 -0.017 0.000 0.815 304 A HN 0.603 nan 8.150 nan 0.000 0.443 305 E N -0.096 120.083 120.200 -0.035 0.000 2.216 305 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 305 E C 1.593 178.166 176.600 -0.046 0.000 0.988 305 E CA 0.663 57.042 56.400 -0.034 0.000 0.834 305 E CB -0.100 29.580 29.700 -0.032 0.000 0.772 305 E HN 0.503 nan 8.360 nan 0.000 0.479 306 N N 0.999 119.664 118.700 -0.059 0.000 2.120 306 N HA -0.113 4.626 4.740 -0.003 0.000 0.188 306 N C 1.653 177.107 175.510 -0.093 0.000 1.024 306 N CA 0.884 53.884 53.050 -0.084 0.000 0.852 306 N CB -0.100 38.335 38.487 -0.087 0.000 1.003 306 N HN 0.144 nan 8.380 nan 0.000 0.424 307 R N 1.174 121.638 120.500 -0.059 0.000 2.083 307 R HA -0.071 4.267 4.340 -0.003 0.000 0.237 307 R C 1.928 178.200 176.300 -0.045 0.000 1.137 307 R CA 1.034 57.107 56.100 -0.045 0.000 0.951 307 R CB -0.273 30.019 30.300 -0.014 0.000 0.851 307 R HN 0.454 nan 8.270 nan 0.000 0.434 308 E N 0.523 120.702 120.200 -0.034 0.000 2.085 308 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 308 E C 2.081 178.665 176.600 -0.027 0.000 0.994 308 E CA 1.162 57.549 56.400 -0.022 0.000 0.801 308 E CB -0.163 29.528 29.700 -0.014 0.000 0.743 308 E HN 0.337 nan 8.360 nan 0.000 0.453 309 I N 0.885 121.424 120.570 -0.051 0.000 2.226 309 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 309 I C 2.209 178.258 176.117 -0.114 0.000 1.100 309 I CA 1.029 62.300 61.300 -0.050 0.000 1.374 309 I CB -0.148 37.812 38.000 -0.067 0.000 1.057 309 I HN 0.098 nan 8.210 nan 0.000 0.413 310 L N 0.184 121.266 121.223 -0.235 0.000 2.376 310 L HA -0.123 4.216 4.340 -0.003 0.000 0.219 310 L C 2.314 179.142 176.870 -0.071 0.000 1.133 310 L CA 0.912 55.553 54.840 -0.331 0.000 0.816 310 L CB -0.489 41.384 42.059 -0.310 0.000 0.933 310 L HN 0.148 nan 8.230 nan 0.000 0.449 311 K N -0.178 120.211 120.400 -0.018 0.000 2.211 311 K HA -0.076 4.242 4.320 -0.003 0.000 0.203 311 K C 0.629 177.271 176.600 0.070 0.000 1.050 311 K CA 0.668 56.974 56.287 0.032 0.000 0.945 311 K CB 0.103 32.617 32.500 0.023 0.000 0.732 311 K HN 0.105 nan 8.250 nan 0.000 0.451 312 E N 0.583 120.836 120.200 0.088 0.000 2.283 312 E HA 0.168 4.516 4.350 -0.003 0.000 0.267 312 E C -2.389 174.321 176.600 0.183 0.000 1.045 312 E CA -2.478 53.989 56.400 0.112 0.000 0.884 312 E CB 0.534 30.286 29.700 0.087 0.000 1.106 312 E HN -0.076 nan 8.360 nan 0.000 0.408 313 P HA 0.031 nan 4.420 nan 0.000 0.272 313 P C -0.623 176.720 177.300 0.072 0.000 1.240 313 P CA -0.298 62.867 63.100 0.107 0.000 0.791 313 P CB 0.400 32.136 31.700 0.059 0.000 0.978 314 V N 1.887 121.758 119.914 -0.071 0.000 2.479 314 V HA -0.029 4.090 4.120 -0.003 0.000 0.281 314 V C 0.928 176.966 176.094 -0.092 0.000 1.031 314 V CA 0.058 62.217 62.300 -0.235 0.000 1.038 314 V CB -1.127 30.443 31.823 -0.423 0.000 0.981 314 V HN 0.561 nan 8.190 nan 0.000 0.478 315 H N 3.947 122.941 119.070 -0.127 0.000 2.899 315 H HA 0.449 5.004 4.556 -0.003 0.000 0.303 315 H C 1.031 176.286 175.328 -0.121 0.000 1.042 315 H CA 0.547 56.540 56.048 -0.093 0.000 1.479 315 H CB 0.531 30.281 29.762 -0.019 0.000 1.493 315 H HN 0.909 nan 8.280 nan 0.000 0.534 316 G N 2.997 111.657 108.800 -0.234 0.000 2.201 316 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.212 316 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.212 316 G C -0.056 174.717 174.900 -0.211 0.000 0.994 316 G CA 0.077 45.024 45.100 -0.255 0.000 0.644 316 G HN 1.079 nan 8.290 nan 0.000 0.508 317 V N -1.254 118.431 119.914 -0.382 0.000 2.398 317 V HA 0.905 5.024 4.120 -0.003 0.000 0.286 317 V C -0.512 175.269 176.094 -0.521 0.000 1.026 317 V CA -1.427 60.699 62.300 -0.290 0.000 0.868 317 V CB 1.024 32.739 31.823 -0.179 0.000 0.982 317 V HN 0.377 nan 8.190 nan 0.000 0.443 318 Y N 3.452 123.779 120.300 0.045 0.000 2.524 318 Y HA 0.495 5.044 4.550 -0.003 0.000 0.347 318 Y C -0.492 175.467 175.900 0.098 0.000 1.005 318 Y CA -0.973 57.181 58.100 0.091 0.000 1.025 318 Y CB 2.030 40.527 38.460 0.061 0.000 1.275 318 Y HN 0.804 nan 8.280 nan 0.000 0.460 319 Y N 2.933 123.356 120.300 0.204 0.000 2.544 319 Y HA 0.138 4.686 4.550 -0.003 0.000 0.330 319 Y C -0.277 175.655 175.900 0.053 0.000 1.136 319 Y CA -0.336 57.801 58.100 0.062 0.000 1.417 319 Y CB 0.350 38.895 38.460 0.142 0.000 1.229 319 Y HN 0.523 nan 8.280 nan 0.000 0.532 320 D N 8.649 128.665 120.400 -0.641 0.000 2.392 320 D HA 0.300 4.939 4.640 -0.003 0.000 0.228 320 D C -2.229 173.505 176.300 -0.944 0.000 1.074 320 D CA -2.660 50.998 54.000 -0.570 0.000 0.838 320 D CB 1.925 42.552 40.800 -0.289 0.000 1.067 320 D HN 0.313 nan 8.370 nan 0.000 0.511 321 P HA -0.085 nan 4.420 nan 0.000 0.225 321 P C 0.976 178.134 177.300 -0.237 0.000 1.148 321 P CA 0.765 63.581 63.100 -0.473 0.000 0.779 321 P CB 0.143 31.773 31.700 -0.117 0.000 0.780 322 S N -2.445 113.122 115.700 -0.221 0.000 2.631 322 S HA 0.129 4.598 4.470 -0.003 0.000 0.217 322 S C 0.661 175.182 174.600 -0.131 0.000 0.958 322 S CA -0.046 58.072 58.200 -0.136 0.000 0.920 322 S CB -0.535 62.599 63.200 -0.111 0.000 0.776 322 S HN 0.042 nan 8.310 nan 0.000 0.517 323 K N 1.112 121.404 120.400 -0.179 0.000 2.385 323 K HA 0.375 4.694 4.320 -0.003 0.000 0.248 323 K C -1.316 175.207 176.600 -0.127 0.000 0.955 323 K CA -0.792 55.410 56.287 -0.142 0.000 0.816 323 K CB 1.213 33.620 32.500 -0.155 0.000 1.250 323 K HN 0.148 nan 8.250 nan 0.000 0.434 324 D N 2.097 122.436 120.400 -0.101 0.000 2.389 324 D HA 0.120 4.759 4.640 -0.003 0.000 0.247 324 D C -0.127 176.069 176.300 -0.173 0.000 1.128 324 D CA 0.076 54.011 54.000 -0.109 0.000 0.884 324 D CB 0.960 41.703 40.800 -0.095 0.000 1.194 324 D HN 0.179 nan 8.370 nan 0.000 0.441 325 L N 2.800 123.889 121.223 -0.224 0.000 2.349 325 L HA 0.291 4.629 4.340 -0.003 0.000 0.275 325 L C 0.354 176.963 176.870 -0.434 0.000 1.115 325 L CA -0.545 54.072 54.840 -0.371 0.000 0.820 325 L CB 0.755 42.537 42.059 -0.460 0.000 1.135 325 L HN 0.335 nan 8.230 nan 0.000 0.445 326 I N 1.824 122.035 120.570 -0.598 0.000 2.646 326 I HA 0.834 5.003 4.170 -0.003 0.000 0.299 326 I C -0.682 174.925 176.117 -0.851 0.000 1.036 326 I CA -0.330 60.557 61.300 -0.689 0.000 1.074 326 I CB 2.032 39.681 38.000 -0.584 0.000 1.258 326 I HN 0.520 nan 8.210 nan 0.000 0.430 327 A N 5.213 127.587 122.820 -0.744 0.000 2.330 327 A HA 0.731 5.049 4.320 -0.003 0.000 0.313 327 A C -0.756 176.634 177.584 -0.323 0.000 1.124 327 A CA -0.536 51.134 52.037 -0.611 0.000 0.774 327 A CB 0.658 19.081 19.000 -0.962 0.000 1.198 327 A HN 0.808 nan 8.150 nan 0.000 0.465 328 E N 1.540 121.661 120.200 -0.132 0.000 2.179 328 E HA 0.606 4.954 4.350 -0.003 0.000 0.275 328 E C -1.129 175.526 176.600 0.091 0.000 0.945 328 E CA -0.378 56.025 56.400 0.005 0.000 0.792 328 E CB 1.965 31.696 29.700 0.052 0.000 1.125 328 E HN 0.628 nan 8.360 nan 0.000 0.397 329 I N 2.472 123.117 120.570 0.126 0.000 2.498 329 I HA 0.222 4.391 4.170 -0.003 0.000 0.290 329 I C -0.843 175.404 176.117 0.216 0.000 1.032 329 I CA -0.940 60.486 61.300 0.209 0.000 1.073 329 I CB 1.866 39.992 38.000 0.209 0.000 1.251 329 I HN 0.315 nan 8.210 nan 0.000 0.426 330 Q N 4.692 124.631 119.800 0.232 0.000 2.316 330 Q HA 0.356 4.695 4.340 -0.003 0.000 0.264 330 Q C -0.593 175.477 176.000 0.116 0.000 0.987 330 Q CA -0.740 55.155 55.803 0.154 0.000 0.852 330 Q CB 2.106 30.893 28.738 0.083 0.000 1.287 330 Q HN 0.324 nan 8.270 nan 0.000 0.448 331 K N 2.170 122.513 120.400 -0.096 0.000 2.378 331 K HA 0.015 4.333 4.320 -0.003 0.000 0.288 331 K C -0.022 176.299 176.600 -0.464 0.000 1.057 331 K CA 0.151 56.008 56.287 -0.717 0.000 0.971 331 K CB 0.578 32.666 32.500 -0.686 0.000 0.975 331 K HN 0.563 nan 8.250 nan 0.000 0.475 332 Q N 2.548 122.049 119.800 -0.499 0.000 2.282 332 Q HA 0.133 4.471 4.340 -0.003 0.000 0.206 332 Q C 0.434 176.280 176.000 -0.256 0.000 0.878 332 Q CA 0.420 56.062 55.803 -0.269 0.000 0.944 332 Q CB 1.003 29.652 28.738 -0.149 0.000 1.100 332 Q HN 1.009 nan 8.270 nan 0.000 0.509 333 G N 1.539 110.129 108.800 -0.349 0.000 2.733 333 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.686 333 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.686 333 G C -0.360 174.438 174.900 -0.169 0.000 1.373 333 G CA -0.178 44.785 45.100 -0.228 0.000 0.838 333 G HN 0.295 nan 8.290 nan 0.000 0.588 334 Q N -1.432 118.306 119.800 -0.104 0.000 2.481 334 Q HA -0.132 4.206 4.340 -0.003 0.000 0.272 334 Q C 1.620 177.605 176.000 -0.025 0.000 1.157 334 Q CA 2.119 57.891 55.803 -0.052 0.000 0.935 334 Q CB -1.669 27.042 28.738 -0.044 0.000 1.338 334 Q HN 2.873 nan 8.270 nan 0.000 0.494 335 G N -0.730 108.065 108.800 -0.009 0.000 2.153 335 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.252 335 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.252 335 G C -0.154 174.837 174.900 0.152 0.000 0.994 335 G CA 0.509 45.682 45.100 0.122 0.000 0.698 335 G HN 0.266 nan 8.290 nan 0.000 0.521 336 Q N -1.122 118.641 119.800 -0.062 0.000 2.316 336 Q HA 0.677 5.015 4.340 -0.003 0.000 0.264 336 Q C -0.659 175.203 176.000 -0.231 0.000 0.987 336 Q CA -0.299 55.496 55.803 -0.013 0.000 0.852 336 Q CB 1.476 30.185 28.738 -0.047 0.000 1.287 336 Q HN 0.418 nan 8.270 nan 0.000 0.448 337 W N 0.644 122.024 121.300 0.133 0.000 2.915 337 W HA 0.485 5.144 4.660 -0.003 0.000 0.337 337 W C -0.073 176.546 176.519 0.167 0.000 1.102 337 W CA -0.588 56.853 57.345 0.160 0.000 1.224 337 W CB 1.602 31.195 29.460 0.222 0.000 1.416 337 W HN 0.465 nan 8.180 nan 0.000 0.503 338 T N -0.410 114.333 114.554 0.316 0.000 2.940 338 T HA 0.853 5.201 4.350 -0.003 0.000 0.288 338 T C -1.152 173.672 174.700 0.207 0.000 1.033 338 T CA -0.699 61.499 62.100 0.164 0.000 1.033 338 T CB 1.857 70.761 68.868 0.059 0.000 1.079 338 T HN 0.499 nan 8.240 nan 0.000 0.496 339 Y N -0.990 119.313 120.300 0.005 0.000 2.609 339 Y HA 0.790 5.338 4.550 -0.003 0.000 0.336 339 Y C -1.565 174.254 175.900 -0.133 0.000 1.129 339 Y CA -1.435 56.638 58.100 -0.045 0.000 1.040 339 Y CB 1.401 39.878 38.460 0.028 0.000 1.310 339 Y HN 0.613 nan 8.280 nan 0.000 0.460 340 Q N 2.306 122.137 119.800 0.052 0.000 2.372 340 Q HA 0.710 5.048 4.340 -0.003 0.000 0.273 340 Q C -1.527 174.515 176.000 0.070 0.000 1.078 340 Q CA -0.583 55.225 55.803 0.009 0.000 0.806 340 Q CB 3.285 31.983 28.738 -0.067 0.000 1.332 340 Q HN 0.750 nan 8.270 nan 0.000 0.435 341 I N 3.003 123.613 120.570 0.067 0.000 2.465 341 I HA 0.617 4.785 4.170 -0.003 0.000 0.291 341 I C -1.102 174.975 176.117 -0.068 0.000 1.014 341 I CA -1.062 60.163 61.300 -0.125 0.000 1.093 341 I CB 0.910 38.867 38.000 -0.072 0.000 1.267 341 I HN 0.657 nan 8.210 nan 0.000 0.431 342 Y N 2.752 122.935 120.300 -0.195 0.000 2.670 342 Y HA 0.499 5.047 4.550 -0.003 0.000 0.334 342 Y C -0.202 175.578 175.900 -0.201 0.000 1.185 342 Y CA -0.927 57.068 58.100 -0.175 0.000 1.053 342 Y CB 1.060 39.447 38.460 -0.123 0.000 1.298 342 Y HN 0.437 nan 8.280 nan 0.000 0.459 343 Q N -0.396 119.444 119.800 0.067 0.000 2.511 343 Q HA 0.215 4.554 4.340 -0.003 0.000 0.236 343 Q C -0.534 175.560 176.000 0.157 0.000 0.893 343 Q CA 0.183 55.986 55.803 -0.001 0.000 0.947 343 Q CB 0.766 29.453 28.738 -0.085 0.000 1.110 343 Q HN 0.554 nan 8.270 nan 0.000 0.591 344 E N 1.663 121.969 120.200 0.177 0.000 2.191 344 E HA 0.296 4.645 4.350 -0.003 0.000 0.278 344 E C -2.509 174.116 176.600 0.041 0.000 0.972 344 E CA -2.469 54.005 56.400 0.122 0.000 0.804 344 E CB 1.072 30.792 29.700 0.033 0.000 1.110 344 E HN -0.047 nan 8.360 nan 0.000 0.394 345 P HA -0.071 nan 4.420 nan 0.000 0.260 345 P C -0.326 176.834 177.300 -0.234 0.000 1.172 345 P CA 0.446 63.302 63.100 -0.406 0.000 0.760 345 P CB -0.034 31.726 31.700 0.100 0.000 0.773 346 F N 0.565 120.007 119.950 -0.846 0.000 2.871 346 F HA -0.268 4.257 4.527 -0.002 0.000 0.326 346 F C 0.689 176.339 175.800 -0.250 0.000 0.675 346 F CA 1.014 58.807 58.000 -0.346 0.000 1.188 346 F CB -1.891 37.031 39.000 -0.129 0.000 1.567 346 F HN 0.356 nan 8.300 nan 0.000 0.325 347 K N 1.655 121.980 120.400 -0.125 0.000 2.265 347 K HA 0.195 4.513 4.320 -0.003 0.000 0.242 347 K C -0.057 176.537 176.600 -0.011 0.000 1.137 347 K CA -0.436 55.804 56.287 -0.078 0.000 1.082 347 K CB 0.025 32.490 32.500 -0.058 0.000 1.731 347 K HN 0.073 nan 8.250 nan 0.000 0.392 348 N N 2.758 121.450 118.700 -0.013 0.000 2.452 348 N HA 0.007 4.745 4.740 -0.003 0.000 0.266 348 N C 1.041 176.584 175.510 0.055 0.000 1.209 348 N CA 0.155 53.249 53.050 0.073 0.000 0.929 348 N CB 0.925 39.468 38.487 0.092 0.000 1.063 348 N HN 0.350 nan 8.380 nan 0.000 0.472 349 L N 1.294 122.575 121.223 0.097 0.000 2.162 349 L HA 0.082 4.421 4.340 -0.003 0.000 0.205 349 L C 1.064 178.091 176.870 0.262 0.000 1.086 349 L CA 0.931 55.870 54.840 0.165 0.000 0.778 349 L CB 0.045 42.183 42.059 0.133 0.000 0.928 349 L HN 0.468 nan 8.230 nan 0.000 0.446 350 K N -0.450 120.096 120.400 0.245 0.000 2.532 350 K HA 0.407 4.726 4.320 -0.003 0.000 0.265 350 K C -1.211 175.466 176.600 0.128 0.000 0.948 350 K CA -0.486 55.932 56.287 0.219 0.000 0.842 350 K CB 2.233 34.920 32.500 0.313 0.000 1.392 350 K HN -0.053 nan 8.250 nan 0.000 0.436 351 T N -0.851 113.725 114.554 0.035 0.000 2.883 351 T HA 0.870 5.218 4.350 -0.003 0.000 0.301 351 T C -0.185 174.309 174.700 -0.344 0.000 1.158 351 T CA -0.370 61.637 62.100 -0.156 0.000 1.007 351 T CB 1.965 70.790 68.868 -0.072 0.000 1.186 351 T HN 0.768 nan 8.240 nan 0.000 0.499 352 G N 0.783 109.066 108.800 -0.862 0.000 2.570 352 G HA2 0.726 4.684 3.960 -0.003 0.000 0.310 352 G HA3 0.726 4.684 3.960 -0.003 0.000 0.310 352 G C -1.983 172.486 174.900 -0.720 0.000 1.266 352 G CA -0.897 43.741 45.100 -0.770 0.000 0.825 352 G HN 1.051 nan 8.290 nan 0.000 0.483 353 K N -1.720 118.546 120.400 -0.223 0.000 2.536 353 K HA 0.709 5.027 4.320 -0.003 0.000 0.269 353 K C -2.198 174.642 176.600 0.400 0.000 0.965 353 K CA -1.054 55.302 56.287 0.115 0.000 0.860 353 K CB 2.665 35.217 32.500 0.086 0.000 1.423 353 K HN 0.636 nan 8.250 nan 0.000 0.438 354 Y N 0.562 121.056 120.300 0.325 0.000 2.425 354 Y HA 0.709 5.257 4.550 -0.003 0.000 0.344 354 Y C -1.464 174.607 175.900 0.286 0.000 0.969 354 Y CA -0.259 58.007 58.100 0.276 0.000 1.052 354 Y CB 2.176 40.767 38.460 0.218 0.000 1.215 354 Y HN 1.034 nan 8.280 nan 0.000 0.451 363 N N 0.475 119.136 118.700 -0.065 0.000 2.453 363 N HA 0.595 5.334 4.740 -0.003 0.000 0.290 363 N C -0.092 175.420 175.510 0.002 0.000 1.250 363 N CA -0.611 52.411 53.050 -0.047 0.000 0.815 363 N CB 1.070 39.493 38.487 -0.107 0.000 1.381 363 N HN -0.246 nan 8.380 nan 0.000 0.510 364 D N -0.290 120.159 120.400 0.081 0.000 2.117 364 D HA -0.098 4.540 4.640 -0.003 0.000 0.197 364 D C 1.654 178.032 176.300 0.129 0.000 0.987 364 D CA 1.067 55.210 54.000 0.238 0.000 0.829 364 D CB -0.146 40.813 40.800 0.265 0.000 0.961 364 D HN 0.370 nan 8.370 nan 0.000 0.460 365 V N 0.595 120.533 119.914 0.040 0.000 2.379 365 V HA -0.169 3.949 4.120 -0.003 0.000 0.245 365 V C 2.376 178.417 176.094 -0.088 0.000 1.044 365 V CA 1.319 63.669 62.300 0.084 0.000 1.036 365 V CB -0.372 31.548 31.823 0.163 0.000 0.664 365 V HN 0.147 nan 8.190 nan 0.000 0.453 366 K N 0.035 120.173 120.400 -0.436 0.000 2.026 366 K HA -0.241 4.077 4.320 -0.003 0.000 0.208 366 K C 2.299 178.704 176.600 -0.324 0.000 1.048 366 K CA 1.779 57.614 56.287 -0.754 0.000 0.929 366 K CB -0.148 31.708 32.500 -1.074 0.000 0.713 366 K HN 0.483 nan 8.250 nan 0.000 0.439 367 Q N 0.356 120.033 119.800 -0.205 0.000 2.061 367 Q HA -0.204 4.135 4.340 -0.003 0.000 0.204 367 Q C 2.148 177.816 176.000 -0.552 0.000 0.984 367 Q CA 1.684 57.385 55.803 -0.170 0.000 0.846 367 Q CB -0.188 28.607 28.738 0.094 0.000 0.902 367 Q HN 0.253 nan 8.270 nan 0.000 0.421 368 L N 0.632 121.463 121.223 -0.653 0.000 2.046 368 L HA -0.185 4.154 4.340 -0.003 0.000 0.208 368 L C 2.474 179.138 176.870 -0.344 0.000 1.077 368 L CA 2.493 56.891 54.840 -0.738 0.000 0.747 368 L CB -1.044 40.752 42.059 -0.438 0.000 0.896 368 L HN 0.406 nan 8.230 nan 0.000 0.432 369 T N -3.860 110.664 114.554 -0.050 0.000 2.788 369 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 369 T C 1.732 176.208 174.700 -0.373 0.000 1.044 369 T CA 1.462 63.613 62.100 0.085 0.000 1.139 369 T CB -0.537 68.457 68.868 0.210 0.000 0.867 369 T HN 0.490 nan 8.240 nan 0.000 0.454 370 E N 1.288 121.191 120.200 -0.494 0.000 2.077 370 E HA 0.039 4.388 4.350 -0.003 0.000 0.193 370 E C 2.609 178.601 176.600 -1.012 0.000 0.989 370 E CA 1.020 56.986 56.400 -0.724 0.000 0.800 370 E CB -0.356 29.128 29.700 -0.361 0.000 0.746 370 E HN 0.702 nan 8.360 nan 0.000 0.452 371 A N 0.640 122.811 122.820 -1.082 0.000 1.898 371 A HA -0.129 4.190 4.320 -0.003 0.000 0.216 371 A C 2.450 179.644 177.584 -0.651 0.000 1.181 371 A CA 1.007 52.470 52.037 -0.956 0.000 0.620 371 A CB -0.575 17.995 19.000 -0.716 0.000 0.819 371 A HN 0.122 nan 8.150 nan 0.000 0.442 372 V N 0.031 119.575 119.914 -0.617 0.000 2.343 372 V HA -0.330 3.788 4.120 -0.003 0.000 0.247 372 V C 2.652 178.429 176.094 -0.528 0.000 1.051 372 V CA 2.366 64.257 62.300 -0.681 0.000 1.036 372 V CB -0.857 30.587 31.823 -0.633 0.000 0.654 372 V HN 0.656 nan 8.190 nan 0.000 0.451 373 Q N -0.401 118.972 119.800 -0.713 0.000 2.083 373 Q HA -0.201 4.137 4.340 -0.003 0.000 0.198 373 Q C 2.371 178.072 176.000 -0.498 0.000 0.969 373 Q CA 1.508 56.812 55.803 -0.831 0.000 0.838 373 Q CB -0.212 27.318 28.738 -2.013 0.000 0.900 373 Q HN 0.586 nan 8.270 nan 0.000 0.436 374 K N 1.141 121.280 120.400 -0.435 0.000 2.032 374 K HA -0.181 4.137 4.320 -0.003 0.000 0.209 374 K C 1.916 178.436 176.600 -0.134 0.000 1.048 374 K CA 1.349 57.623 56.287 -0.022 0.000 0.927 374 K CB -0.104 32.386 32.500 -0.018 0.000 0.712 374 K HN 0.127 nan 8.250 nan 0.000 0.441 375 I N 0.838 121.236 120.570 -0.287 0.000 2.252 375 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 375 I C 2.198 178.251 176.117 -0.107 0.000 1.102 375 I CA 1.363 62.473 61.300 -0.317 0.000 1.385 375 I CB -0.386 37.385 38.000 -0.382 0.000 1.064 375 I HN 0.242 nan 8.210 nan 0.000 0.414 376 T N -0.033 114.523 114.554 0.003 0.000 2.684 376 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 376 T C 1.935 176.489 174.700 -0.242 0.000 1.036 376 T CA 2.129 64.155 62.100 -0.124 0.000 1.148 376 T CB -0.472 68.228 68.868 -0.281 0.000 0.863 376 T HN 0.360 nan 8.240 nan 0.000 0.436 377 T N 2.090 116.620 114.554 -0.039 0.000 2.720 377 T HA -0.111 4.238 4.350 -0.003 0.000 0.268 377 T C 1.960 176.687 174.700 0.045 0.000 1.037 377 T CA 1.282 63.470 62.100 0.147 0.000 1.144 377 T CB -0.309 68.838 68.868 0.465 0.000 0.864 377 T HN 0.546 nan 8.240 nan 0.000 0.444 378 E N 0.762 120.919 120.200 -0.072 0.000 2.077 378 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 378 E C 2.493 178.993 176.600 -0.166 0.000 0.989 378 E CA 1.205 57.470 56.400 -0.226 0.000 0.800 378 E CB -0.212 29.129 29.700 -0.599 0.000 0.746 378 E HN 0.340 nan 8.360 nan 0.000 0.452 379 S N 0.560 116.178 115.700 -0.137 0.000 2.368 379 S HA -0.139 4.330 4.470 -0.003 0.000 0.225 379 S C 2.010 176.502 174.600 -0.180 0.000 1.030 379 S CA 0.791 58.986 58.200 -0.009 0.000 0.999 379 S CB -0.188 63.043 63.200 0.051 0.000 0.844 379 S HN 0.168 nan 8.310 nan 0.000 0.459 380 I N 0.888 121.251 120.570 -0.345 0.000 2.163 380 I HA -0.146 4.022 4.170 -0.003 0.000 0.243 380 I C 2.288 178.166 176.117 -0.398 0.000 1.085 380 I CA 1.054 62.031 61.300 -0.537 0.000 1.347 380 I CB -0.375 37.165 38.000 -0.766 0.000 1.044 380 I HN 0.200 nan 8.210 nan 0.000 0.408 381 V N 0.984 120.735 119.914 -0.271 0.000 2.358 381 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 381 V C 2.218 178.237 176.094 -0.125 0.000 1.047 381 V CA 1.875 64.094 62.300 -0.135 0.000 1.035 381 V CB -0.313 31.557 31.823 0.078 0.000 0.658 381 V HN 0.316 nan 8.190 nan 0.000 0.452 382 I N -1.653 118.712 120.570 -0.341 0.000 2.233 382 I HA -0.169 4.000 4.170 -0.003 0.000 0.243 382 I C 2.074 177.681 176.117 -0.850 0.000 1.093 382 I CA 1.575 62.450 61.300 -0.708 0.000 1.380 382 I CB -0.252 36.894 38.000 -1.424 0.000 1.067 382 I HN 0.371 nan 8.210 nan 0.000 0.413 383 W N 0.013 120.982 121.300 -0.551 0.000 2.998 383 W HA 0.386 5.044 4.660 -0.002 0.000 0.336 383 W C 1.449 177.298 176.519 -1.116 0.000 1.112 383 W CA 0.586 57.415 57.345 -0.859 0.000 1.682 383 W CB -0.278 28.612 29.460 -0.950 0.000 1.065 383 W HN 0.317 nan 8.180 nan 0.000 0.570 384 G N 2.484 110.664 108.800 -1.033 0.000 2.153 384 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.252 384 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.252 384 G C 0.206 175.014 174.900 -0.153 0.000 0.994 384 G CA 1.085 45.836 45.100 -0.581 0.000 0.698 384 G HN 0.372 nan 8.290 nan 0.000 0.521 385 K N -1.481 118.792 120.400 -0.211 0.000 2.522 385 K HA 0.763 5.082 4.320 -0.003 0.000 0.275 385 K C -0.264 176.202 176.600 -0.223 0.000 1.006 385 K CA -0.424 55.787 56.287 -0.127 0.000 0.890 385 K CB 1.041 33.580 32.500 0.064 0.000 1.475 385 K HN 0.466 nan 8.250 nan 0.000 0.441 386 T N -0.930 113.514 114.554 -0.183 0.000 2.907 386 T HA 0.538 4.886 4.350 -0.003 0.000 0.284 386 T C -2.433 172.151 174.700 -0.194 0.000 1.004 386 T CA -1.786 60.187 62.100 -0.212 0.000 1.063 386 T CB 1.104 69.868 68.868 -0.172 0.000 0.992 386 T HN 0.416 nan 8.240 nan 0.000 0.483 387 P HA 0.343 nan 4.420 nan 0.000 0.279 387 P C -0.805 176.246 177.300 -0.416 0.000 1.252 387 P CA -0.906 61.912 63.100 -0.470 0.000 0.811 387 P CB 0.675 31.912 31.700 -0.771 0.000 1.035 388 K N 2.058 122.241 120.400 -0.363 0.000 2.312 388 K HA 0.257 4.576 4.320 -0.003 0.000 0.287 388 K C -0.853 175.540 176.600 -0.345 0.000 1.062 388 K CA -0.331 55.813 56.287 -0.239 0.000 0.934 388 K CB -0.148 32.246 32.500 -0.177 0.000 1.027 388 K HN 0.244 nan 8.250 nan 0.000 0.478 389 F N 3.126 122.979 119.950 -0.163 0.000 2.384 389 F HA 0.255 4.780 4.527 -0.003 0.000 0.338 389 F C 0.544 176.210 175.800 -0.224 0.000 1.103 389 F CA -0.322 57.564 58.000 -0.190 0.000 1.157 389 F CB 1.159 40.050 39.000 -0.182 0.000 1.167 389 F HN 0.287 nan 8.300 nan 0.000 0.529 390 K N 4.090 124.466 120.400 -0.040 0.000 2.334 390 K HA 0.461 4.780 4.320 -0.003 0.000 0.265 390 K C -1.166 175.382 176.600 -0.087 0.000 1.039 390 K CA -0.176 56.063 56.287 -0.081 0.000 0.920 390 K CB 0.714 33.190 32.500 -0.040 0.000 1.160 390 K HN 0.488 nan 8.250 nan 0.000 0.451 391 L N 5.582 126.674 121.223 -0.220 0.000 2.287 391 L HA 0.376 4.714 4.340 -0.003 0.000 0.287 391 L C -1.921 174.908 176.870 -0.070 0.000 1.022 391 L CA -2.096 52.586 54.840 -0.265 0.000 0.814 391 L CB 1.424 43.074 42.059 -0.682 0.000 1.217 391 L HN 0.395 nan 8.230 nan 0.000 0.420 392 P HA 0.252 nan 4.420 nan 0.000 0.231 392 P C -0.576 176.801 177.300 0.129 0.000 1.811 392 P CA 0.322 63.482 63.100 0.099 0.000 1.051 392 P CB 0.544 32.331 31.700 0.145 0.000 1.951 393 I N -0.694 119.956 120.570 0.135 0.000 2.947 393 I HA 0.189 4.357 4.170 -0.003 0.000 0.301 393 I C -0.987 175.206 176.117 0.125 0.000 1.453 393 I CA -1.046 60.345 61.300 0.151 0.000 0.984 393 I CB 2.909 41.017 38.000 0.180 0.000 1.333 393 I HN -0.071 nan 8.210 nan 0.000 0.475 394 Q N 4.991 124.835 119.800 0.074 0.000 2.313 394 Q HA 0.057 4.395 4.340 -0.003 0.000 0.266 394 Q C 0.750 176.625 176.000 -0.209 0.000 0.989 394 Q CA 0.230 56.024 55.803 -0.015 0.000 0.890 394 Q CB 1.382 30.143 28.738 0.038 0.000 1.200 394 Q HN 0.641 nan 8.270 nan 0.000 0.396 395 K N 3.360 123.455 120.400 -0.509 0.000 2.059 395 K HA -0.275 4.043 4.320 -0.003 0.000 0.212 395 K C 1.108 177.438 176.600 -0.451 0.000 1.050 395 K CA 2.344 57.970 56.287 -1.102 0.000 0.927 395 K CB 0.197 32.263 32.500 -0.724 0.000 0.714 395 K HN 0.606 nan 8.250 nan 0.000 0.447 396 E N -0.308 119.825 120.200 -0.112 0.000 2.106 396 E HA -0.098 4.251 4.350 -0.003 0.000 0.192 396 E C 1.936 178.624 176.600 0.146 0.000 0.984 396 E CA 1.729 58.195 56.400 0.110 0.000 0.806 396 E CB -0.170 29.621 29.700 0.153 0.000 0.750 396 E HN 0.372 nan 8.360 nan 0.000 0.458 397 T N 0.449 115.095 114.554 0.154 0.000 2.737 397 T HA -0.174 4.175 4.350 -0.003 0.000 0.265 397 T C 1.347 176.253 174.700 0.343 0.000 1.038 397 T CA 1.100 63.392 62.100 0.320 0.000 1.144 397 T CB -0.453 68.593 68.868 0.297 0.000 0.866 397 T HN 0.400 nan 8.240 nan 0.000 0.434 398 W N 2.126 123.434 121.300 0.014 0.000 2.333 398 W HA -0.158 4.500 4.660 -0.003 0.000 0.316 398 W C 1.887 178.398 176.519 -0.014 0.000 1.215 398 W CA 1.504 58.830 57.345 -0.031 0.000 1.278 398 W CB -0.282 29.070 29.460 -0.179 0.000 1.154 398 W HN 0.365 nan 8.180 nan 0.000 0.486 399 E N -0.549 119.593 120.200 -0.097 0.000 2.204 399 E HA -0.169 4.180 4.350 -0.003 0.000 0.195 399 E C 2.076 178.484 176.600 -0.321 0.000 0.990 399 E CA 1.994 58.178 56.400 -0.359 0.000 0.821 399 E CB -0.162 29.023 29.700 -0.859 0.000 0.750 399 E HN 0.150 nan 8.360 nan 0.000 0.477 400 T N -0.832 113.665 114.554 -0.094 0.000 2.857 400 T HA -0.118 4.231 4.350 -0.003 0.000 0.266 400 T C 0.933 175.267 174.700 -0.610 0.000 1.048 400 T CA 1.062 62.989 62.100 -0.288 0.000 1.139 400 T CB -0.138 68.406 68.868 -0.541 0.000 0.874 400 T HN 0.366 nan 8.240 nan 0.000 0.455 401 W N 0.319 121.535 121.300 -0.141 0.000 2.993 401 W HA 0.267 4.926 4.660 -0.003 0.000 0.290 401 W C 2.065 178.350 176.519 -0.390 0.000 1.203 401 W CA -1.167 56.057 57.345 -0.201 0.000 1.582 401 W CB -0.058 29.395 29.460 -0.013 0.000 1.033 401 W HN 0.301 nan 8.180 nan 0.000 0.594 402 W N 1.306 122.259 121.300 -0.580 0.000 2.342 402 W HA -0.187 4.472 4.660 -0.003 0.000 0.297 402 W C 1.661 177.937 176.519 -0.405 0.000 1.213 402 W CA 2.212 59.071 57.345 -0.809 0.000 1.251 402 W CB -1.927 26.495 29.460 -1.730 0.000 1.136 402 W HN -0.044 nan 8.180 nan 0.000 0.526 403 T N -0.995 112.748 114.554 -1.352 0.000 3.007 403 T HA -0.162 4.186 4.350 -0.003 0.000 0.270 403 T C 1.451 175.853 174.700 -0.498 0.000 1.107 403 T CA 1.576 63.009 62.100 -1.111 0.000 1.118 403 T CB -0.416 67.699 68.868 -1.254 0.000 0.889 403 T HN 0.052 nan 8.240 nan 0.000 0.506 404 E N 0.584 120.464 120.200 -0.533 0.000 2.265 404 E HA -0.043 4.306 4.350 -0.003 0.000 0.196 404 E C 0.601 176.774 176.600 -0.712 0.000 0.996 404 E CA 1.097 57.130 56.400 -0.611 0.000 0.832 404 E CB -0.204 29.034 29.700 -0.771 0.000 0.756 404 E HN 0.890 nan 8.360 nan 0.000 0.491 405 Y N -3.209 117.094 120.300 0.006 0.000 2.425 405 Y HA 0.198 4.746 4.550 -0.003 0.000 0.261 405 Y C 0.347 176.283 175.900 0.060 0.000 1.084 405 Y CA -0.986 57.132 58.100 0.031 0.000 1.248 405 Y CB -0.320 38.152 38.460 0.020 0.000 1.270 405 Y HN -0.020 nan 8.280 nan 0.000 0.524 406 W N 4.423 125.705 121.300 -0.030 0.000 2.295 406 W HA -0.010 4.649 4.660 -0.003 0.000 0.335 406 W C 0.302 176.811 176.519 -0.017 0.000 1.351 406 W CA 1.143 58.476 57.345 -0.020 0.000 1.273 406 W CB 0.909 30.356 29.460 -0.023 0.000 1.214 406 W HN 0.295 nan 8.180 nan 0.000 0.563 407 Q N 3.362 122.996 119.800 -0.277 0.000 2.245 407 Q HA 0.134 4.472 4.340 -0.003 0.000 0.250 407 Q C 0.730 176.605 176.000 -0.208 0.000 0.830 407 Q CA 0.010 55.755 55.803 -0.097 0.000 0.950 407 Q CB 0.826 29.626 28.738 0.104 0.000 1.124 407 Q HN 0.460 nan 8.270 nan 0.000 0.502 408 A N 1.350 123.782 122.820 -0.646 0.000 2.327 408 A HA 0.258 4.576 4.320 -0.003 0.000 0.255 408 A C 1.212 178.590 177.584 -0.344 0.000 1.099 408 A CA 0.510 52.089 52.037 -0.762 0.000 0.801 408 A CB 0.285 18.206 19.000 -1.799 0.000 1.062 408 A HN 0.250 nan 8.150 nan 0.000 0.496 409 T N -2.535 111.730 114.554 -0.482 0.000 3.040 409 T HA 0.180 4.528 4.350 -0.003 0.000 0.250 409 T C 0.428 175.165 174.700 0.062 0.000 1.058 409 T CA -0.128 61.909 62.100 -0.104 0.000 0.988 409 T CB -0.237 68.605 68.868 -0.044 0.000 0.993 409 T HN 0.695 nan 8.240 nan 0.000 0.519 410 W N 1.084 122.603 121.300 0.365 0.000 2.485 410 W HA 0.772 5.430 4.660 -0.003 0.000 0.364 410 W C -1.017 175.769 176.519 0.445 0.000 1.171 410 W CA -1.738 55.812 57.345 0.342 0.000 1.304 410 W CB 0.554 30.212 29.460 0.331 0.000 1.335 410 W HN -0.089 nan 8.180 nan 0.000 0.643 411 I N 2.580 123.542 120.570 0.652 0.000 2.512 411 I HA 0.221 4.390 4.170 -0.003 0.000 0.287 411 I C -2.157 174.038 176.117 0.130 0.000 1.069 411 I CA -2.302 59.190 61.300 0.320 0.000 1.056 411 I CB 2.035 39.935 38.000 -0.166 0.000 1.229 411 I HN -0.034 nan 8.210 nan 0.000 0.429 412 P HA 0.183 nan 4.420 nan 0.000 0.274 412 P C -0.760 176.351 177.300 -0.315 0.000 1.246 412 P CA -0.355 62.765 63.100 0.033 0.000 0.795 412 P CB 0.804 32.692 31.700 0.314 0.000 1.006 413 E N 0.642 120.716 120.200 -0.210 0.000 2.373 413 E HA 0.180 4.529 4.350 -0.003 0.000 0.267 413 E C -0.480 176.007 176.600 -0.188 0.000 1.032 413 E CA 0.377 56.578 56.400 -0.331 0.000 0.889 413 E CB 0.290 29.889 29.700 -0.168 0.000 0.984 413 E HN 0.474 nan 8.360 nan 0.000 0.425 414 W N 0.758 121.939 121.300 -0.198 0.000 3.062 414 W HA 0.520 5.179 4.660 -0.003 0.000 0.336 414 W C -0.638 175.592 176.519 -0.481 0.000 1.224 414 W CA -1.106 56.022 57.345 -0.361 0.000 1.159 414 W CB 0.291 29.397 29.460 -0.591 0.000 1.454 414 W HN 0.530 nan 8.180 nan 0.000 0.569 415 E N 0.148 120.174 120.200 -0.291 0.000 2.450 415 E HA 0.773 5.121 4.350 -0.003 0.000 0.272 415 E C -1.835 174.288 176.600 -0.794 0.000 0.967 415 E CA -1.103 55.048 56.400 -0.415 0.000 0.818 415 E CB 2.357 31.989 29.700 -0.114 0.000 1.401 415 E HN 0.255 nan 8.360 nan 0.000 0.450 416 F N 0.402 120.347 119.950 -0.009 0.000 2.482 416 F HA 0.616 5.141 4.527 -0.002 0.000 0.331 416 F C -0.423 175.372 175.800 -0.009 0.000 1.115 416 F CA -0.887 57.081 58.000 -0.054 0.000 0.955 416 F CB 2.163 41.134 39.000 -0.047 0.000 1.136 416 F HN 0.264 nan 8.300 nan 0.000 0.452 417 V N 3.307 123.296 119.914 0.124 0.000 3.007 417 V HA 0.479 4.598 4.120 -0.003 0.000 0.311 417 V C -1.139 175.008 176.094 0.089 0.000 1.120 417 V CA -0.889 61.463 62.300 0.087 0.000 0.980 417 V CB 2.488 34.340 31.823 0.047 0.000 1.033 417 V HN 0.686 nan 8.190 nan 0.000 0.429 418 N N 2.480 121.227 118.700 0.079 0.000 2.414 418 N HA 0.272 5.010 4.740 -0.003 0.000 0.256 418 N C -0.366 175.178 175.510 0.058 0.000 1.029 418 N CA -0.170 52.919 53.050 0.065 0.000 0.948 418 N CB 1.407 39.928 38.487 0.057 0.000 1.102 418 N HN 0.650 nan 8.380 nan 0.000 0.496 419 T N 4.060 118.644 114.554 0.050 0.000 2.829 419 T HA 0.112 4.461 4.350 -0.003 0.000 0.293 419 T C -2.033 172.675 174.700 0.013 0.000 0.970 419 T CA -0.519 61.605 62.100 0.040 0.000 1.168 419 T CB 0.067 68.953 68.868 0.031 0.000 0.911 419 T HN 0.246 nan 8.240 nan 0.000 0.535 420 P HA 0.112 nan 4.420 nan 0.000 0.264 420 P C -1.724 175.509 177.300 -0.111 0.000 1.193 420 P CA -1.341 61.745 63.100 -0.024 0.000 0.763 420 P CB 0.255 31.966 31.700 0.017 0.000 0.810 421 P HA -0.047 nan 4.420 nan 0.000 0.225 421 P C 1.206 178.305 177.300 -0.335 0.000 1.156 421 P CA 1.062 64.053 63.100 -0.183 0.000 0.787 421 P CB 0.224 31.842 31.700 -0.137 0.000 0.802 422 L N -0.036 120.892 121.223 -0.492 0.000 2.095 422 L HA -0.071 4.267 4.340 -0.003 0.000 0.204 422 L C 2.792 178.828 176.870 -1.391 0.000 1.080 422 L CA 1.039 55.283 54.840 -0.994 0.000 0.759 422 L CB -1.105 40.296 42.059 -1.096 0.000 0.914 422 L HN -0.128 nan 8.230 nan 0.000 0.439 423 V N -1.374 118.027 119.914 -0.855 0.000 2.380 423 V HA -0.296 3.822 4.120 -0.003 0.000 0.251 423 V C 2.558 178.469 176.094 -0.306 0.000 1.063 423 V CA 1.937 63.946 62.300 -0.485 0.000 1.055 423 V CB -0.712 31.152 31.823 0.068 0.000 0.657 423 V HN 0.431 nan 8.190 nan 0.000 0.455 424 K N -0.113 120.138 120.400 -0.249 0.000 2.103 424 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 424 K C 2.119 178.607 176.600 -0.188 0.000 1.048 424 K CA 2.125 58.333 56.287 -0.132 0.000 0.930 424 K CB -0.467 31.953 32.500 -0.134 0.000 0.716 424 K HN 0.548 nan 8.250 nan 0.000 0.444 425 L N 0.384 121.369 121.223 -0.396 0.000 2.141 425 L HA -0.110 4.228 4.340 -0.003 0.000 0.209 425 L C 1.919 178.666 176.870 -0.205 0.000 1.094 425 L CA 1.325 55.964 54.840 -0.335 0.000 0.763 425 L CB -0.487 41.285 42.059 -0.477 0.000 0.908 425 L HN 0.273 nan 8.230 nan 0.000 0.437 426 W N -1.908 119.156 121.300 -0.394 0.000 2.658 426 W HA -0.022 4.636 4.660 -0.003 0.000 0.263 426 W C 1.353 177.547 176.519 -0.543 0.000 1.274 426 W CA 0.104 57.079 57.345 -0.617 0.000 1.343 426 W CB -0.832 27.828 29.460 -1.335 0.000 1.106 426 W HN 0.183 nan 8.180 nan 0.000 0.615 427 Y N 0.630 120.936 120.300 0.009 0.000 2.571 427 Y HA 0.270 4.819 4.550 -0.003 0.000 0.275 427 Y C 0.916 176.843 175.900 0.046 0.000 1.179 427 Y CA 0.371 58.513 58.100 0.069 0.000 1.242 427 Y CB -0.466 38.034 38.460 0.066 0.000 1.126 427 Y HN 0.013 nan 8.280 nan 0.000 0.524 428 Q N 0.000 119.876 119.800 0.127 0.000 2.315 428 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 428 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 428 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481