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 1wef_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRA TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILDGN VKRVLARCYA DATA SEQUENCE VSGWPGKKEV ENKLWSLSEQ VTPAVGVERF NQAMMDLGAM ICTRSKPKCS DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKPK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.407 176.300 0.179 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 Q N 1.175 121.053 119.800 0.130 0.000 2.428 2 Q HA 0.294 4.628 4.340 -0.010 0.000 0.276 2 Q C 1.260 177.356 176.000 0.160 0.000 1.059 2 Q CA 0.623 56.496 55.803 0.115 0.000 0.923 2 Q CB 0.983 29.763 28.738 0.071 0.000 1.283 2 Q HN 0.847 nan 8.270 nan 0.000 0.447 3 A N 1.616 124.497 122.820 0.101 0.000 1.972 3 A HA -0.220 4.095 4.320 -0.010 0.000 0.219 3 A C 2.167 179.808 177.584 0.095 0.000 1.169 3 A CA 1.930 54.011 52.037 0.074 0.000 0.635 3 A CB -0.691 18.279 19.000 -0.049 0.000 0.810 3 A HN 0.844 nan 8.150 nan 0.000 0.446 4 S N -0.685 115.051 115.700 0.060 0.000 2.382 4 S HA -0.205 4.259 4.470 -0.010 0.000 0.228 4 S C 1.855 176.510 174.600 0.091 0.000 1.027 4 S CA 1.316 59.543 58.200 0.045 0.000 0.991 4 S CB -0.405 62.808 63.200 0.023 0.000 0.823 4 S HN 0.577 nan 8.310 nan 0.000 0.469 5 Q N 0.171 120.042 119.800 0.118 0.000 2.123 5 Q HA 0.093 4.427 4.340 -0.010 0.000 0.199 5 Q C 1.815 177.916 176.000 0.168 0.000 0.966 5 Q CA 0.871 56.744 55.803 0.118 0.000 0.845 5 Q CB -0.693 28.103 28.738 0.097 0.000 0.907 5 Q HN 0.657 nan 8.270 nan 0.000 0.439 6 F N 2.394 122.389 119.950 0.075 0.000 2.046 6 F HA -0.282 4.240 4.527 -0.007 0.000 0.297 6 F C 2.587 178.488 175.800 0.169 0.000 1.123 6 F CA 2.079 60.149 58.000 0.118 0.000 1.199 6 F CB -0.559 38.537 39.000 0.161 0.000 0.972 6 F HN 0.146 nan 8.300 nan 0.000 0.474 7 S N 0.505 116.493 115.700 0.480 0.000 2.382 7 S HA -0.154 4.310 4.470 -0.010 0.000 0.228 7 S C 2.222 176.974 174.600 0.254 0.000 1.027 7 S CA 0.937 59.324 58.200 0.312 0.000 0.991 7 S CB -1.271 61.844 63.200 -0.141 0.000 0.823 7 S HN 0.474 nan 8.310 nan 0.000 0.469 8 A N 1.632 124.550 122.820 0.164 0.000 1.898 8 A HA -0.080 4.235 4.320 -0.010 0.000 0.216 8 A C 2.356 180.026 177.584 0.143 0.000 1.181 8 A CA 1.458 53.574 52.037 0.131 0.000 0.620 8 A CB -0.804 18.249 19.000 0.089 0.000 0.819 8 A HN 0.659 nan 8.150 nan 0.000 0.442 9 Q N -0.587 119.279 119.800 0.111 0.000 2.119 9 Q HA -0.083 4.251 4.340 -0.010 0.000 0.201 9 Q C 2.100 178.181 176.000 0.135 0.000 0.972 9 Q CA 1.472 57.323 55.803 0.081 0.000 0.847 9 Q CB -0.277 28.450 28.738 -0.019 0.000 0.903 9 Q HN 0.481 nan 8.270 nan 0.000 0.433 10 V N 0.982 120.980 119.914 0.140 0.000 2.358 10 V HA -0.233 3.882 4.120 -0.010 0.000 0.246 10 V C 2.107 178.434 176.094 0.389 0.000 1.047 10 V CA 1.443 63.871 62.300 0.214 0.000 1.035 10 V CB -0.372 31.586 31.823 0.224 0.000 0.658 10 V HN 0.348 nan 8.190 nan 0.000 0.452 11 L N -0.415 121.023 121.223 0.358 0.000 2.093 11 L HA -0.142 4.193 4.340 -0.010 0.000 0.208 11 L C 2.341 179.380 176.870 0.282 0.000 1.085 11 L CA 1.341 56.379 54.840 0.330 0.000 0.755 11 L CB -0.662 41.554 42.059 0.262 0.000 0.904 11 L HN 0.335 nan 8.230 nan 0.000 0.435 12 D N -0.763 119.778 120.400 0.236 0.000 2.117 12 D HA -0.231 4.403 4.640 -0.010 0.000 0.197 12 D C 1.704 178.127 176.300 0.205 0.000 0.987 12 D CA 1.044 55.148 54.000 0.174 0.000 0.829 12 D CB -0.194 40.693 40.800 0.144 0.000 0.961 12 D HN 0.401 nan 8.370 nan 0.000 0.460 13 W N 0.673 122.050 121.300 0.129 0.000 2.355 13 W HA -0.260 4.394 4.660 -0.010 0.000 0.309 13 W C 2.224 178.868 176.519 0.208 0.000 1.206 13 W CA 1.121 58.582 57.345 0.194 0.000 1.284 13 W CB -0.767 28.789 29.460 0.161 0.000 1.145 13 W HN -0.027 nan 8.180 nan 0.000 0.502 14 Y N 1.426 121.775 120.300 0.082 0.000 2.224 14 Y HA -0.256 4.289 4.550 -0.008 0.000 0.289 14 Y C 2.453 178.229 175.900 -0.207 0.000 1.146 14 Y CA 2.476 60.478 58.100 -0.163 0.000 1.182 14 Y CB -0.876 37.628 38.460 0.073 0.000 0.983 14 Y HN 0.090 nan 8.280 nan 0.000 0.524 15 D N -0.308 120.037 120.400 -0.092 0.000 2.144 15 D HA -0.204 4.430 4.640 -0.010 0.000 0.200 15 D C 1.933 178.037 176.300 -0.326 0.000 0.978 15 D CA 1.347 55.245 54.000 -0.170 0.000 0.833 15 D CB 0.120 40.892 40.800 -0.047 0.000 0.961 15 D HN 0.294 nan 8.370 nan 0.000 0.470 16 K N -0.750 119.398 120.400 -0.420 0.000 2.166 16 K HA -0.083 4.231 4.320 -0.010 0.000 0.201 16 K C 1.184 177.230 176.600 -0.924 0.000 1.052 16 K CA 1.066 56.952 56.287 -0.667 0.000 0.969 16 K CB -0.161 31.864 32.500 -0.791 0.000 0.761 16 K HN 0.159 nan 8.250 nan 0.000 0.459 17 Y N -0.544 119.382 120.300 -0.623 0.000 2.453 17 Y HA 0.408 4.952 4.550 -0.010 0.000 0.247 17 Y C 0.905 176.356 175.900 -0.748 0.000 1.124 17 Y CA -0.444 57.255 58.100 -0.669 0.000 1.243 17 Y CB 0.203 38.163 38.460 -0.833 0.000 1.213 17 Y HN 0.002 nan 8.280 nan 0.000 0.523 18 G N 1.602 109.895 108.800 -0.845 0.000 2.305 18 G HA2 0.262 4.217 3.960 -0.010 0.000 0.243 18 G HA3 0.262 4.217 3.960 -0.010 0.000 0.243 18 G C -0.216 174.310 174.900 -0.624 0.000 1.288 18 G CA -0.361 44.080 45.100 -1.098 0.000 0.901 18 G HN 0.267 nan 8.290 nan 0.000 0.516 19 R N 1.678 121.956 120.500 -0.369 0.000 2.358 19 R HA 0.476 4.810 4.340 -0.010 0.000 0.309 19 R C 0.099 176.330 176.300 -0.114 0.000 1.026 19 R CA -0.374 55.603 56.100 -0.205 0.000 0.909 19 R CB 1.795 32.014 30.300 -0.135 0.000 1.153 19 R HN 0.530 nan 8.270 nan 0.000 0.515 20 A N 1.822 124.578 122.820 -0.108 0.000 3.173 20 A HA 0.165 4.479 4.320 -0.010 0.000 0.304 20 A C 1.077 178.592 177.584 -0.115 0.000 1.318 20 A CA -0.445 51.560 52.037 -0.053 0.000 1.069 20 A CB -0.229 18.785 19.000 0.023 0.000 1.147 20 A HN 0.755 nan 8.150 nan 0.000 0.547 21 T N -1.518 112.941 114.554 -0.157 0.000 3.037 21 T HA 0.245 4.589 4.350 -0.010 0.000 0.252 21 T C 0.752 175.280 174.700 -0.286 0.000 1.073 21 T CA -0.040 61.952 62.100 -0.180 0.000 1.091 21 T CB -0.570 68.208 68.868 -0.149 0.000 0.935 21 T HN 0.319 nan 8.240 nan 0.000 0.488 22 L N 2.179 123.138 121.223 -0.440 0.000 2.529 22 L HA 0.148 4.482 4.340 -0.010 0.000 0.287 22 L C -1.283 175.095 176.870 -0.821 0.000 1.241 22 L CA -1.434 52.901 54.840 -0.841 0.000 0.857 22 L CB 0.262 41.486 42.059 -1.391 0.000 1.113 22 L HN 0.007 nan 8.230 nan 0.000 0.504 23 P HA -0.189 nan 4.420 nan 0.000 0.216 23 P C 0.848 177.977 177.300 -0.285 0.000 1.150 23 P CA 1.488 64.379 63.100 -0.349 0.000 0.843 23 P CB -0.013 31.654 31.700 -0.054 0.000 0.787 24 W N -0.779 120.219 121.300 -0.504 0.000 3.180 24 W HA 0.193 4.849 4.660 -0.006 0.000 0.254 24 W C 1.144 177.571 176.519 -0.153 0.000 1.318 24 W CA 0.077 57.166 57.345 -0.427 0.000 1.608 24 W CB -1.461 27.540 29.460 -0.765 0.000 1.124 24 W HN 0.027 nan 8.180 nan 0.000 0.694 25 Q N 0.672 120.339 119.800 -0.222 0.000 2.247 25 Q HA 0.282 4.616 4.340 -0.010 0.000 0.211 25 Q C 0.188 176.168 176.000 -0.035 0.000 0.861 25 Q CA 0.043 55.801 55.803 -0.074 0.000 0.949 25 Q CB 0.775 29.424 28.738 -0.147 0.000 1.115 25 Q HN 0.328 nan 8.270 nan 0.000 0.507 26 I N 1.945 122.489 120.570 -0.043 0.000 2.354 26 I HA 0.117 4.281 4.170 -0.010 0.000 0.292 26 I C -0.587 175.565 176.117 0.060 0.000 0.989 26 I CA -0.578 60.721 61.300 -0.000 0.000 1.188 26 I CB 1.444 39.429 38.000 -0.025 0.000 1.342 26 I HN 0.053 nan 8.210 nan 0.000 0.457 27 D N 4.588 125.027 120.400 0.064 0.000 2.697 27 D HA -0.162 4.472 4.640 -0.010 0.000 0.238 27 D C -0.026 176.343 176.300 0.116 0.000 1.152 27 D CA 0.868 54.920 54.000 0.086 0.000 0.666 27 D CB -0.553 40.301 40.800 0.090 0.000 1.037 27 D HN 0.577 nan 8.370 nan 0.000 0.423 28 K N 0.533 121.000 120.400 0.111 0.000 2.485 28 K HA 0.229 4.543 4.320 -0.010 0.000 0.277 28 K C 1.003 177.681 176.600 0.130 0.000 0.990 28 K CA 0.529 56.895 56.287 0.130 0.000 0.994 28 K CB 0.610 33.180 32.500 0.116 0.000 0.906 28 K HN 0.335 nan 8.250 nan 0.000 0.488 29 T N -0.651 113.989 114.554 0.143 0.000 2.894 29 T HA 0.265 4.609 4.350 -0.010 0.000 0.309 29 T C -2.454 172.299 174.700 0.088 0.000 1.208 29 T CA -1.990 60.190 62.100 0.134 0.000 1.016 29 T CB 1.905 70.884 68.868 0.186 0.000 1.192 29 T HN 0.141 nan 8.240 nan 0.000 0.491 30 P HA -0.138 nan 4.420 nan 0.000 0.216 30 P C 1.095 178.164 177.300 -0.385 0.000 1.153 30 P CA 0.942 63.943 63.100 -0.164 0.000 0.858 30 P CB -0.161 31.475 31.700 -0.106 0.000 0.789 31 Y N 1.337 121.436 120.300 -0.335 0.000 2.128 31 Y HA -0.234 4.309 4.550 -0.011 0.000 0.284 31 Y C 1.916 177.904 175.900 0.147 0.000 1.154 31 Y CA 1.713 59.741 58.100 -0.120 0.000 1.149 31 Y CB -0.796 37.745 38.460 0.134 0.000 0.976 31 Y HN -0.150 nan 8.280 nan 0.000 0.505 32 K N -0.787 119.645 120.400 0.054 0.000 2.097 32 K HA -0.106 4.208 4.320 -0.010 0.000 0.205 32 K C 2.018 178.718 176.600 0.168 0.000 1.050 32 K CA 1.550 57.921 56.287 0.141 0.000 0.938 32 K CB -0.323 32.379 32.500 0.336 0.000 0.718 32 K HN 0.206 nan 8.250 nan 0.000 0.442 33 V N 0.228 120.194 119.914 0.086 0.000 2.358 33 V HA -0.212 3.902 4.120 -0.010 0.000 0.246 33 V C 1.939 178.026 176.094 -0.012 0.000 1.047 33 V CA 1.581 63.904 62.300 0.038 0.000 1.035 33 V CB -0.530 31.322 31.823 0.049 0.000 0.658 33 V HN 0.495 nan 8.190 nan 0.000 0.452 34 W N 0.930 122.091 121.300 -0.232 0.000 2.333 34 W HA -0.238 4.414 4.660 -0.014 0.000 0.316 34 W C 2.147 178.585 176.519 -0.134 0.000 1.215 34 W CA 1.917 59.140 57.345 -0.204 0.000 1.278 34 W CB -0.721 28.529 29.460 -0.350 0.000 1.154 34 W HN 0.220 nan 8.180 nan 0.000 0.486 35 L N 1.817 122.806 121.223 -0.390 0.000 2.013 35 L HA -0.232 4.102 4.340 -0.010 0.000 0.212 35 L C 2.852 179.496 176.870 -0.377 0.000 1.073 35 L CA 3.169 57.646 54.840 -0.604 0.000 0.753 35 L CB -1.495 40.303 42.059 -0.435 0.000 0.890 35 L HN 0.253 nan 8.230 nan 0.000 0.432 36 S N -1.721 113.830 115.700 -0.249 0.000 2.368 36 S HA -0.155 4.309 4.470 -0.010 0.000 0.224 36 S C 1.843 176.069 174.600 -0.624 0.000 1.029 36 S CA 0.935 58.765 58.200 -0.618 0.000 0.988 36 S CB -0.643 61.876 63.200 -1.136 0.000 0.838 36 S HN 0.528 nan 8.310 nan 0.000 0.462 37 E N 1.220 121.169 120.200 -0.419 0.000 2.077 37 E HA -0.050 4.295 4.350 -0.010 0.000 0.193 37 E C 2.370 178.812 176.600 -0.263 0.000 0.989 37 E CA 1.161 57.384 56.400 -0.295 0.000 0.800 37 E CB -0.682 28.933 29.700 -0.142 0.000 0.746 37 E HN 0.492 nan 8.360 nan 0.000 0.452 38 V N 1.294 121.027 119.914 -0.301 0.000 2.358 38 V HA -0.242 3.872 4.120 -0.010 0.000 0.246 38 V C 2.446 178.455 176.094 -0.142 0.000 1.047 38 V CA 1.576 63.740 62.300 -0.226 0.000 1.035 38 V CB -0.458 31.157 31.823 -0.347 0.000 0.658 38 V HN 0.247 nan 8.190 nan 0.000 0.452 39 M N -0.808 118.651 119.600 -0.235 0.000 2.175 39 M HA -0.113 4.361 4.480 -0.010 0.000 0.264 39 M C 2.060 178.170 176.300 -0.316 0.000 1.063 39 M CA 1.809 56.922 55.300 -0.311 0.000 1.119 39 M CB -0.340 31.978 32.600 -0.470 0.000 1.377 39 M HN 0.264 nan 8.290 nan 0.000 0.415 40 L N -0.517 120.494 121.223 -0.353 0.000 2.478 40 L HA -0.141 4.193 4.340 -0.010 0.000 0.223 40 L C 2.323 179.077 176.870 -0.193 0.000 1.140 40 L CA 0.510 55.173 54.840 -0.295 0.000 0.842 40 L CB -0.490 41.351 42.059 -0.364 0.000 0.953 40 L HN 0.372 nan 8.230 nan 0.000 0.452 41 Q N 0.321 120.019 119.800 -0.170 0.000 2.062 41 Q HA -0.263 4.071 4.340 -0.010 0.000 0.209 41 Q C 1.098 177.011 176.000 -0.146 0.000 0.996 41 Q CA 1.863 57.585 55.803 -0.135 0.000 0.859 41 Q CB 0.074 28.744 28.738 -0.113 0.000 0.920 41 Q HN 0.542 nan 8.270 nan 0.000 0.415 42 Q N -0.992 118.716 119.800 -0.154 0.000 2.089 42 Q HA 0.214 4.548 4.340 -0.010 0.000 0.248 42 Q C -1.141 174.812 176.000 -0.078 0.000 0.828 42 Q CA -0.114 55.577 55.803 -0.187 0.000 1.102 42 Q CB 1.932 30.398 28.738 -0.453 0.000 1.221 42 Q HN 0.029 nan 8.270 nan 0.000 0.455 43 T N 0.429 114.923 114.554 -0.100 0.000 2.912 43 T HA 0.266 4.610 4.350 -0.010 0.000 0.299 43 T C -0.597 174.046 174.700 -0.095 0.000 1.052 43 T CA -0.718 61.321 62.100 -0.102 0.000 0.996 43 T CB 2.030 70.778 68.868 -0.200 0.000 1.070 43 T HN 0.073 nan 8.240 nan 0.000 0.465 44 Q N 1.244 121.009 119.800 -0.058 0.000 2.330 44 Q HA 0.131 4.465 4.340 -0.010 0.000 0.279 44 Q C 1.460 177.450 176.000 -0.016 0.000 1.024 44 Q CA -0.208 55.579 55.803 -0.028 0.000 0.900 44 Q CB 1.015 29.749 28.738 -0.007 0.000 1.221 44 Q HN 0.531 nan 8.270 nan 0.000 0.396 45 V N 3.224 123.151 119.914 0.022 0.000 2.324 45 V HA -0.337 3.777 4.120 -0.010 0.000 0.250 45 V C 1.832 178.001 176.094 0.125 0.000 1.060 45 V CA 2.694 65.054 62.300 0.099 0.000 1.042 45 V CB -0.679 31.239 31.823 0.158 0.000 0.650 45 V HN 0.967 nan 8.190 nan 0.000 0.450 46 A N -0.908 121.958 122.820 0.077 0.000 1.908 46 A HA -0.235 4.080 4.320 -0.010 0.000 0.218 46 A C 2.338 179.972 177.584 0.083 0.000 1.181 46 A CA 2.784 54.863 52.037 0.070 0.000 0.627 46 A CB -1.189 17.837 19.000 0.042 0.000 0.818 46 A HN 0.591 nan 8.150 nan 0.000 0.445 47 T N -0.652 113.939 114.554 0.062 0.000 2.857 47 T HA -0.057 4.288 4.350 -0.010 0.000 0.266 47 T C 1.852 176.627 174.700 0.125 0.000 1.048 47 T CA 1.350 63.494 62.100 0.074 0.000 1.139 47 T CB -0.278 68.588 68.868 -0.004 0.000 0.874 47 T HN 0.166 nan 8.240 nan 0.000 0.455 48 V N 1.577 121.527 119.914 0.060 0.000 2.358 48 V HA -0.121 3.994 4.120 -0.010 0.000 0.246 48 V C 2.373 178.634 176.094 0.278 0.000 1.047 48 V CA 1.218 63.553 62.300 0.057 0.000 1.035 48 V CB -0.673 31.090 31.823 -0.100 0.000 0.658 48 V HN 0.485 nan 8.190 nan 0.000 0.452 49 I N 0.253 121.024 120.570 0.335 0.000 2.103 49 I HA -0.289 3.875 4.170 -0.010 0.000 0.241 49 I C -0.066 176.236 176.117 0.308 0.000 1.036 49 I CA 2.258 63.774 61.300 0.359 0.000 1.300 49 I CB -1.734 36.367 38.000 0.169 0.000 1.010 49 I HN 0.364 nan 8.210 nan 0.000 0.406 50 P HA -0.161 nan 4.420 nan 0.000 0.217 50 P C 1.364 178.712 177.300 0.079 0.000 1.150 50 P CA 1.516 64.668 63.100 0.087 0.000 0.832 50 P CB -0.081 31.602 31.700 -0.029 0.000 0.787 51 Y N -2.326 118.036 120.300 0.105 0.000 2.242 51 Y HA -0.120 4.425 4.550 -0.008 0.000 0.291 51 Y C 2.291 178.318 175.900 0.212 0.000 1.137 51 Y CA 1.022 59.190 58.100 0.113 0.000 1.181 51 Y CB -1.169 37.235 38.460 -0.093 0.000 0.989 51 Y HN -0.106 nan 8.280 nan 0.000 0.527 52 F N 1.262 121.350 119.950 0.230 0.000 2.095 52 F HA -0.223 4.298 4.527 -0.011 0.000 0.298 52 F C 2.172 178.122 175.800 0.250 0.000 1.104 52 F CA 1.672 59.797 58.000 0.207 0.000 1.232 52 F CB -0.141 39.046 39.000 0.311 0.000 0.987 52 F HN -0.048 nan 8.300 nan 0.000 0.475 53 E N 0.430 120.814 120.200 0.306 0.000 2.077 53 E HA -0.188 4.156 4.350 -0.010 0.000 0.193 53 E C 2.400 179.034 176.600 0.056 0.000 0.989 53 E CA 1.144 57.634 56.400 0.150 0.000 0.800 53 E CB -0.478 29.322 29.700 0.166 0.000 0.746 53 E HN 0.498 nan 8.360 nan 0.000 0.452 54 R N -0.463 120.088 120.500 0.085 0.000 2.096 54 R HA -0.083 4.251 4.340 -0.010 0.000 0.235 54 R C 2.341 178.644 176.300 0.004 0.000 1.127 54 R CA 0.968 57.081 56.100 0.021 0.000 0.968 54 R CB -0.302 29.997 30.300 -0.001 0.000 0.861 54 R HN 0.127 nan 8.270 nan 0.000 0.440 55 F N 0.260 120.205 119.950 -0.007 0.000 2.146 55 F HA -0.129 4.393 4.527 -0.009 0.000 0.298 55 F C 2.425 178.256 175.800 0.052 0.000 1.096 55 F CA 1.139 59.201 58.000 0.104 0.000 1.275 55 F CB -0.081 39.003 39.000 0.141 0.000 1.008 55 F HN -0.075 nan 8.300 nan 0.000 0.480 56 M N -0.640 118.971 119.600 0.018 0.000 2.229 56 M HA -0.072 4.402 4.480 -0.010 0.000 0.264 56 M C 2.453 178.773 176.300 0.033 0.000 1.063 56 M CA 1.384 56.677 55.300 -0.012 0.000 1.114 56 M CB -1.650 30.818 32.600 -0.220 0.000 1.387 56 M HN 0.165 nan 8.290 nan 0.000 0.420 57 A N -0.042 122.761 122.820 -0.028 0.000 1.897 57 A HA -0.163 4.152 4.320 -0.010 0.000 0.215 57 A C 2.318 179.825 177.584 -0.129 0.000 1.181 57 A CA 1.794 53.800 52.037 -0.052 0.000 0.620 57 A CB -0.489 18.476 19.000 -0.060 0.000 0.821 57 A HN 0.389 nan 8.150 nan 0.000 0.443 58 R N -1.175 119.153 120.500 -0.286 0.000 2.093 58 R HA 0.036 4.370 4.340 -0.010 0.000 0.224 58 R C -0.707 175.215 176.300 -0.630 0.000 1.101 58 R CA 1.005 56.750 56.100 -0.592 0.000 0.979 58 R CB -0.352 29.328 30.300 -1.034 0.000 0.877 58 R HN 0.343 nan 8.270 nan 0.000 0.441 59 F N 0.249 120.234 119.950 0.059 0.000 2.449 59 F HA 0.440 4.963 4.527 -0.008 0.000 0.344 59 F C -1.916 174.019 175.800 0.225 0.000 1.180 59 F CA -2.954 55.137 58.000 0.153 0.000 1.209 59 F CB 1.773 40.928 39.000 0.258 0.000 1.440 59 F HN -0.050 nan 8.300 nan 0.000 0.526 60 P HA -0.098 nan 4.420 nan 0.000 0.218 60 P C 0.545 177.973 177.300 0.214 0.000 1.148 60 P CA 1.520 64.754 63.100 0.222 0.000 0.822 60 P CB 0.192 31.965 31.700 0.122 0.000 0.784 61 T N -6.182 108.413 114.554 0.069 0.000 2.901 61 T HA 0.312 4.656 4.350 -0.010 0.000 0.293 61 T C 0.759 175.183 174.700 -0.460 0.000 1.084 61 T CA -0.759 61.188 62.100 -0.255 0.000 1.008 61 T CB 1.482 70.287 68.868 -0.104 0.000 1.170 61 T HN -0.228 nan 8.240 nan 0.000 0.509 62 V N 1.474 120.912 119.914 -0.792 0.000 2.490 62 V HA -0.113 4.001 4.120 -0.010 0.000 0.250 62 V C 2.329 178.374 176.094 -0.082 0.000 1.061 62 V CA 2.815 64.885 62.300 -0.384 0.000 1.064 62 V CB -1.208 30.516 31.823 -0.165 0.000 0.670 62 V HN 1.124 nan 8.190 nan 0.000 0.461 63 T N -0.242 114.265 114.554 -0.078 0.000 2.821 63 T HA -0.142 4.203 4.350 -0.010 0.000 0.267 63 T C 1.587 176.313 174.700 0.043 0.000 1.046 63 T CA 1.551 63.642 62.100 -0.015 0.000 1.139 63 T CB -0.368 68.492 68.868 -0.013 0.000 0.871 63 T HN 0.598 nan 8.240 nan 0.000 0.454 64 D N 1.043 121.496 120.400 0.088 0.000 2.117 64 D HA -0.058 4.576 4.640 -0.010 0.000 0.197 64 D C 2.090 178.544 176.300 0.256 0.000 0.987 64 D CA 0.727 54.854 54.000 0.212 0.000 0.829 64 D CB -0.255 40.720 40.800 0.292 0.000 0.961 64 D HN 0.216 nan 8.370 nan 0.000 0.460 65 L N 1.238 122.528 121.223 0.111 0.000 2.027 65 L HA -0.057 4.277 4.340 -0.010 0.000 0.206 65 L C 2.221 179.087 176.870 -0.006 0.000 1.074 65 L CA 1.745 56.430 54.840 -0.259 0.000 0.745 65 L CB -0.803 41.240 42.059 -0.025 0.000 0.898 65 L HN -0.062 nan 8.230 nan 0.000 0.433 66 A N -0.285 122.559 122.820 0.040 0.000 1.883 66 A HA -0.225 4.090 4.320 -0.010 0.000 0.217 66 A C 2.034 179.641 177.584 0.038 0.000 1.186 66 A CA 1.957 53.975 52.037 -0.032 0.000 0.624 66 A CB -0.828 18.137 19.000 -0.058 0.000 0.822 66 A HN 0.613 nan 8.150 nan 0.000 0.444 67 N N 0.319 119.069 118.700 0.083 0.000 2.459 67 N HA 0.090 4.824 4.740 -0.010 0.000 0.181 67 N C 0.744 176.354 175.510 0.166 0.000 1.046 67 N CA 0.839 53.952 53.050 0.105 0.000 0.904 67 N CB -0.571 37.968 38.487 0.087 0.000 0.964 67 N HN 0.506 nan 8.380 nan 0.000 0.444 68 A N 1.691 124.646 122.820 0.224 0.000 2.386 68 A HA 0.380 4.694 4.320 -0.010 0.000 0.248 68 A C -2.186 175.505 177.584 0.179 0.000 1.082 68 A CA -0.921 51.252 52.037 0.226 0.000 0.789 68 A CB -0.157 19.036 19.000 0.320 0.000 1.025 68 A HN -0.024 nan 8.150 nan 0.000 0.490 69 P HA 0.088 nan 4.420 nan 0.000 0.271 69 P C 0.918 178.160 177.300 -0.097 0.000 1.216 69 P CA -0.424 62.708 63.100 0.052 0.000 0.776 69 P CB 0.537 32.265 31.700 0.047 0.000 0.881 70 L N 3.283 124.425 121.223 -0.136 0.000 2.079 70 L HA -0.207 4.127 4.340 -0.010 0.000 0.210 70 L C 1.240 178.045 176.870 -0.108 0.000 1.081 70 L CA 2.162 56.821 54.840 -0.302 0.000 0.752 70 L CB -1.089 40.932 42.059 -0.063 0.000 0.896 70 L HN 0.249 nan 8.230 nan 0.000 0.433 71 D N -0.527 119.864 120.400 -0.015 0.000 2.144 71 D HA -0.227 4.407 4.640 -0.010 0.000 0.199 71 D C 2.095 178.452 176.300 0.095 0.000 0.984 71 D CA 1.424 55.451 54.000 0.044 0.000 0.834 71 D CB 0.005 40.829 40.800 0.040 0.000 0.955 71 D HN 0.629 nan 8.370 nan 0.000 0.465 72 E N 0.228 120.470 120.200 0.071 0.000 2.106 72 E HA -0.122 4.222 4.350 -0.010 0.000 0.192 72 E C 1.907 178.632 176.600 0.208 0.000 0.984 72 E CA 0.655 57.127 56.400 0.120 0.000 0.806 72 E CB 0.165 29.926 29.700 0.102 0.000 0.750 72 E HN 0.017 nan 8.360 nan 0.000 0.458 73 V N 1.391 121.388 119.914 0.139 0.000 2.295 73 V HA -0.271 3.843 4.120 -0.010 0.000 0.246 73 V C 2.472 178.793 176.094 0.379 0.000 1.049 73 V CA 1.590 64.021 62.300 0.218 0.000 1.024 73 V CB -0.453 31.349 31.823 -0.035 0.000 0.648 73 V HN 0.360 nan 8.190 nan 0.000 0.447 74 L N -0.602 120.778 121.223 0.263 0.000 2.083 74 L HA -0.201 4.133 4.340 -0.010 0.000 0.209 74 L C 2.638 179.782 176.870 0.457 0.000 1.083 74 L CA 1.797 56.852 54.840 0.358 0.000 0.752 74 L CB -0.856 41.329 42.059 0.210 0.000 0.899 74 L HN 0.493 nan 8.230 nan 0.000 0.433 75 H N 0.741 119.973 119.070 0.270 0.000 2.357 75 H HA -0.119 4.431 4.556 -0.010 0.000 0.301 75 H C 2.194 177.703 175.328 0.301 0.000 1.082 75 H CA 1.496 57.687 56.048 0.239 0.000 1.342 75 H CB 0.142 29.987 29.762 0.138 0.000 1.389 75 H HN 0.295 nan 8.280 nan 0.000 0.511 76 L N -0.557 120.925 121.223 0.432 0.000 2.291 76 L HA -0.144 4.190 4.340 -0.010 0.000 0.214 76 L C 2.546 179.823 176.870 0.679 0.000 1.120 76 L CA 0.370 55.453 54.840 0.404 0.000 0.799 76 L CB -0.355 41.778 42.059 0.124 0.000 0.925 76 L HN 0.422 nan 8.230 nan 0.000 0.446 77 W N 0.911 122.500 121.300 0.481 0.000 2.658 77 W HA -0.018 4.637 4.660 -0.009 0.000 0.263 77 W C 0.371 176.959 176.519 0.116 0.000 1.274 77 W CA 0.387 57.901 57.345 0.281 0.000 1.343 77 W CB 0.042 29.580 29.460 0.130 0.000 1.106 77 W HN -0.050 nan 8.180 nan 0.000 0.615 78 T N 1.473 116.282 114.554 0.426 0.000 2.709 78 T HA 0.201 4.546 4.350 -0.010 0.000 0.269 78 T C 1.081 175.903 174.700 0.204 0.000 1.008 78 T CA 1.625 63.931 62.100 0.343 0.000 1.194 78 T CB -0.155 68.812 68.868 0.165 0.000 0.986 78 T HN 0.424 nan 8.240 nan 0.000 0.508 79 G N 2.569 111.409 108.800 0.067 0.000 2.316 79 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.203 79 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.203 79 G C 0.812 175.495 174.900 -0.361 0.000 0.999 79 G CA -0.051 45.035 45.100 -0.023 0.000 0.649 79 G HN 0.632 nan 8.290 nan 0.000 0.489 80 L N 1.345 122.113 121.223 -0.759 0.000 2.341 80 L HA 0.443 4.777 4.340 -0.010 0.000 0.214 80 L C 1.803 178.403 176.870 -0.450 0.000 1.115 80 L CA 0.950 55.242 54.840 -0.914 0.000 0.820 80 L CB -0.481 40.547 42.059 -1.719 0.000 0.944 80 L HN 1.115 nan 8.230 nan 0.000 0.452 81 G N -1.114 107.457 108.800 -0.381 0.000 2.855 81 G HA2 -0.327 3.628 3.960 -0.010 0.000 0.352 81 G HA3 -0.327 3.628 3.960 -0.010 0.000 0.352 81 G C -0.401 174.479 174.900 -0.033 0.000 1.415 81 G CA -0.354 44.632 45.100 -0.190 0.000 0.871 81 G HN 0.207 nan 8.290 nan 0.000 0.543 82 Y N -2.054 118.304 120.300 0.097 0.000 2.980 82 Y HA -0.220 4.325 4.550 -0.008 0.000 0.199 82 Y C 1.542 177.494 175.900 0.086 0.000 1.319 82 Y CA 1.378 59.547 58.100 0.115 0.000 0.877 82 Y CB -2.050 36.448 38.460 0.063 0.000 1.259 82 Y HN 0.661 nan 8.280 nan 0.000 0.437 83 Y N -1.053 119.312 120.300 0.108 0.000 2.569 83 Y HA -0.135 4.409 4.550 -0.011 0.000 0.293 83 Y C 2.173 177.959 175.900 -0.189 0.000 1.144 83 Y CA 0.854 58.896 58.100 -0.097 0.000 1.321 83 Y CB -0.328 38.105 38.460 -0.046 0.000 0.982 83 Y HN 0.606 nan 8.280 nan 0.000 0.558 84 A N 0.443 123.307 122.820 0.072 0.000 1.972 84 A HA -0.217 4.098 4.320 -0.010 0.000 0.219 84 A C 2.310 179.838 177.584 -0.093 0.000 1.169 84 A CA 1.446 53.490 52.037 0.012 0.000 0.635 84 A CB -0.443 18.595 19.000 0.062 0.000 0.810 84 A HN 0.425 nan 8.150 nan 0.000 0.446 85 R N -0.574 119.836 120.500 -0.150 0.000 2.081 85 R HA -0.086 4.249 4.340 -0.010 0.000 0.235 85 R C 2.469 178.432 176.300 -0.562 0.000 1.131 85 R CA 1.227 57.173 56.100 -0.258 0.000 0.960 85 R CB -0.444 29.772 30.300 -0.139 0.000 0.856 85 R HN 0.513 nan 8.270 nan 0.000 0.436 86 A N 1.181 123.402 122.820 -0.997 0.000 1.930 86 A HA -0.142 4.172 4.320 -0.010 0.000 0.217 86 A C 2.080 179.427 177.584 -0.396 0.000 1.175 86 A CA 1.083 52.451 52.037 -1.114 0.000 0.627 86 A CB -0.287 17.886 19.000 -1.379 0.000 0.815 86 A HN 0.205 nan 8.150 nan 0.000 0.443 87 R N -0.384 119.977 120.500 -0.232 0.000 2.075 87 R HA -0.085 4.249 4.340 -0.010 0.000 0.232 87 R C 1.934 178.233 176.300 -0.002 0.000 1.126 87 R CA 1.648 57.715 56.100 -0.055 0.000 0.963 87 R CB -0.415 29.871 30.300 -0.023 0.000 0.858 87 R HN 0.680 nan 8.270 nan 0.000 0.435 88 N N 0.466 119.145 118.700 -0.036 0.000 2.270 88 N HA -0.129 4.606 4.740 -0.010 0.000 0.181 88 N C 1.743 177.317 175.510 0.106 0.000 1.016 88 N CA 0.359 53.426 53.050 0.028 0.000 0.870 88 N CB 0.015 38.514 38.487 0.020 0.000 0.979 88 N HN 0.047 nan 8.380 nan 0.000 0.431 89 L N 0.754 122.003 121.223 0.044 0.000 2.017 89 L HA -0.222 4.112 4.340 -0.010 0.000 0.208 89 L C 2.250 179.320 176.870 0.334 0.000 1.073 89 L CA 1.740 56.682 54.840 0.170 0.000 0.745 89 L CB -0.533 41.423 42.059 -0.171 0.000 0.894 89 L HN 0.319 nan 8.230 nan 0.000 0.432 90 H N -0.434 118.682 119.070 0.077 0.000 2.357 90 H HA -0.157 4.393 4.556 -0.010 0.000 0.301 90 H C 2.096 177.472 175.328 0.081 0.000 1.082 90 H CA 1.725 57.821 56.048 0.079 0.000 1.342 90 H CB 0.309 30.084 29.762 0.021 0.000 1.389 90 H HN 0.368 nan 8.280 nan 0.000 0.511 91 K N 0.184 120.614 120.400 0.050 0.000 2.057 91 K HA -0.089 4.225 4.320 -0.010 0.000 0.207 91 K C 2.386 178.966 176.600 -0.034 0.000 1.049 91 K CA 0.928 57.194 56.287 -0.035 0.000 0.931 91 K CB -0.032 32.471 32.500 0.005 0.000 0.714 91 K HN 0.223 nan 8.250 nan 0.000 0.440 92 A N 1.562 124.420 122.820 0.062 0.000 1.902 92 A HA -0.130 4.184 4.320 -0.010 0.000 0.217 92 A C 2.380 179.905 177.584 -0.099 0.000 1.181 92 A CA 1.853 53.891 52.037 0.002 0.000 0.623 92 A CB -0.695 18.406 19.000 0.168 0.000 0.818 92 A HN 0.337 nan 8.150 nan 0.000 0.443 93 A N -0.577 122.275 122.820 0.053 0.000 1.877 93 A HA -0.234 4.080 4.320 -0.010 0.000 0.216 93 A C 2.119 179.643 177.584 -0.101 0.000 1.186 93 A CA 1.713 53.763 52.037 0.021 0.000 0.620 93 A CB -0.633 18.487 19.000 0.200 0.000 0.822 93 A HN 0.659 nan 8.150 nan 0.000 0.443 94 Q N -1.069 118.635 119.800 -0.161 0.000 2.124 94 Q HA -0.243 4.091 4.340 -0.010 0.000 0.202 94 Q C 2.304 178.215 176.000 -0.148 0.000 0.977 94 Q CA 1.610 57.307 55.803 -0.177 0.000 0.850 94 Q CB -0.174 28.425 28.738 -0.231 0.000 0.901 94 Q HN 0.856 nan 8.270 nan 0.000 0.429 95 Q N 0.336 120.046 119.800 -0.150 0.000 2.079 95 Q HA -0.145 4.190 4.340 -0.010 0.000 0.200 95 Q C 2.088 177.980 176.000 -0.180 0.000 0.974 95 Q CA 1.209 56.915 55.803 -0.161 0.000 0.840 95 Q CB 0.167 28.817 28.738 -0.148 0.000 0.898 95 Q HN 0.219 nan 8.270 nan 0.000 0.430 96 V N 0.934 120.740 119.914 -0.180 0.000 2.343 96 V HA -0.288 3.826 4.120 -0.010 0.000 0.247 96 V C 2.336 178.363 176.094 -0.111 0.000 1.051 96 V CA 1.862 64.075 62.300 -0.145 0.000 1.036 96 V CB -1.013 30.619 31.823 -0.317 0.000 0.654 96 V HN 0.526 nan 8.190 nan 0.000 0.451 97 A N -0.381 122.370 122.820 -0.115 0.000 1.898 97 A HA -0.198 4.116 4.320 -0.010 0.000 0.216 97 A C 2.392 179.915 177.584 -0.101 0.000 1.181 97 A CA 2.467 54.451 52.037 -0.088 0.000 0.620 97 A CB -0.839 18.116 19.000 -0.076 0.000 0.819 97 A HN 0.521 nan 8.150 nan 0.000 0.442 98 T N 0.067 114.543 114.554 -0.130 0.000 2.809 98 T HA 0.054 4.398 4.350 -0.010 0.000 0.260 98 T C 1.688 176.274 174.700 -0.189 0.000 1.039 98 T CA 1.406 63.424 62.100 -0.138 0.000 1.141 98 T CB -0.228 68.561 68.868 -0.133 0.000 0.869 98 T HN 0.342 nan 8.240 nan 0.000 0.437 99 L N -0.368 120.671 121.223 -0.307 0.000 2.463 99 L HA 0.187 4.521 4.340 -0.010 0.000 0.219 99 L C 1.398 177.891 176.870 -0.628 0.000 1.088 99 L CA 0.686 55.228 54.840 -0.496 0.000 0.849 99 L CB -0.042 41.605 42.059 -0.688 0.000 1.012 99 L HN 0.310 nan 8.230 nan 0.000 0.468 100 H N -0.188 118.805 119.070 -0.128 0.000 2.510 100 H HA 0.280 4.828 4.556 -0.013 0.000 0.266 100 H C 1.099 176.372 175.328 -0.092 0.000 1.146 100 H CA 0.346 56.321 56.048 -0.121 0.000 0.993 100 H CB 0.645 30.302 29.762 -0.175 0.000 1.727 100 H HN 0.262 nan 8.280 nan 0.000 0.590 101 G N 1.229 110.017 108.800 -0.020 0.000 2.321 101 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.287 101 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.287 101 G C 1.362 176.256 174.900 -0.010 0.000 1.018 101 G CA 0.774 45.864 45.100 -0.017 0.000 0.855 101 G HN 0.897 nan 8.290 nan 0.000 0.507 102 G N -1.147 107.640 108.800 -0.022 0.000 2.184 102 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.264 102 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.264 102 G C 0.342 175.235 174.900 -0.012 0.000 0.975 102 G CA 1.419 46.503 45.100 -0.027 0.000 0.642 102 G HN 1.401 nan 8.290 nan 0.000 0.536 103 K N 0.182 120.586 120.400 0.007 0.000 2.316 103 K HA 0.551 4.865 4.320 -0.010 0.000 0.267 103 K C -0.115 176.489 176.600 0.007 0.000 1.025 103 K CA -1.190 55.114 56.287 0.028 0.000 0.896 103 K CB 0.207 32.726 32.500 0.031 0.000 1.124 103 K HN -0.005 nan 8.250 nan 0.000 0.451 104 F N 7.228 127.130 119.950 -0.080 0.000 2.612 104 F HA -0.004 4.516 4.527 -0.011 0.000 0.389 104 F C -1.577 174.115 175.800 -0.180 0.000 1.055 104 F CA -1.052 56.864 58.000 -0.140 0.000 1.232 104 F CB 0.375 39.331 39.000 -0.074 0.000 1.044 104 F HN 0.514 nan 8.300 nan 0.000 0.560 105 P HA -0.057 nan 4.420 nan 0.000 0.266 105 P C -0.833 176.426 177.300 -0.068 0.000 1.195 105 P CA 0.233 63.094 63.100 -0.398 0.000 0.768 105 P CB 0.585 31.790 31.700 -0.825 0.000 0.838 106 E N 0.227 120.402 120.200 -0.041 0.000 2.624 106 E HA 0.104 4.448 4.350 -0.010 0.000 0.210 106 E C -0.034 176.594 176.600 0.046 0.000 0.997 106 E CA -0.088 56.338 56.400 0.044 0.000 0.999 106 E CB 0.392 30.130 29.700 0.062 0.000 1.040 106 E HN 0.524 nan 8.360 nan 0.000 0.469 107 T N -2.383 112.164 114.554 -0.011 0.000 2.829 107 T HA 0.259 4.603 4.350 -0.010 0.000 0.280 107 T C 0.495 175.191 174.700 -0.007 0.000 0.999 107 T CA -0.801 61.322 62.100 0.039 0.000 0.983 107 T CB 1.450 70.329 68.868 0.019 0.000 0.968 107 T HN -0.054 nan 8.240 nan 0.000 0.446 108 F N 2.019 121.903 119.950 -0.111 0.000 2.065 108 F HA -0.128 4.381 4.527 -0.030 0.000 0.298 108 F C 2.207 177.897 175.800 -0.182 0.000 1.112 108 F CA 1.973 59.807 58.000 -0.277 0.000 1.212 108 F CB -0.240 38.482 39.000 -0.463 0.000 0.975 108 F HN 0.708 nan 8.300 nan 0.000 0.476 109 E N 0.276 120.565 120.200 0.149 0.000 2.049 109 E HA -0.245 4.099 4.350 -0.010 0.000 0.198 109 E C 2.023 178.576 176.600 -0.078 0.000 1.007 109 E CA 1.955 58.394 56.400 0.064 0.000 0.809 109 E CB -0.335 29.409 29.700 0.072 0.000 0.749 109 E HN 0.407 nan 8.360 nan 0.000 0.450 110 E N -0.447 119.691 120.200 -0.104 0.000 2.110 110 E HA -0.115 4.229 4.350 -0.010 0.000 0.193 110 E C 2.088 178.528 176.600 -0.266 0.000 0.988 110 E CA 0.766 57.069 56.400 -0.161 0.000 0.804 110 E CB -0.254 29.290 29.700 -0.260 0.000 0.745 110 E HN 0.101 nan 8.360 nan 0.000 0.458 111 V N 0.779 120.502 119.914 -0.318 0.000 2.323 111 V HA -0.190 3.924 4.120 -0.010 0.000 0.244 111 V C 2.186 178.090 176.094 -0.316 0.000 1.041 111 V CA 1.723 63.825 62.300 -0.330 0.000 1.025 111 V CB -0.850 30.807 31.823 -0.277 0.000 0.656 111 V HN 0.333 nan 8.190 nan 0.000 0.451 112 A N -0.033 122.527 122.820 -0.433 0.000 2.070 112 A HA -0.035 4.279 4.320 -0.010 0.000 0.220 112 A C 2.285 179.766 177.584 -0.170 0.000 1.159 112 A CA 1.729 53.556 52.037 -0.349 0.000 0.656 112 A CB -0.567 18.164 19.000 -0.448 0.000 0.800 112 A HN 0.574 nan 8.150 nan 0.000 0.453 113 A N -0.525 122.205 122.820 -0.149 0.000 2.119 113 A HA 0.291 4.605 4.320 -0.010 0.000 0.217 113 A C 1.004 178.537 177.584 -0.085 0.000 1.153 113 A CA 0.066 52.050 52.037 -0.089 0.000 0.692 113 A CB -0.422 18.538 19.000 -0.066 0.000 0.799 113 A HN 0.460 nan 8.150 nan 0.000 0.458 114 L N 0.656 121.808 121.223 -0.119 0.000 2.456 114 L HA 0.184 4.518 4.340 -0.010 0.000 0.272 114 L C -2.302 174.554 176.870 -0.023 0.000 1.189 114 L CA -1.823 52.956 54.840 -0.102 0.000 0.846 114 L CB 0.141 42.090 42.059 -0.184 0.000 1.111 114 L HN 0.032 nan 8.230 nan 0.000 0.475 115 P HA 0.067 nan 4.420 nan 0.000 0.268 115 P C 0.708 178.061 177.300 0.089 0.000 1.204 115 P CA 0.505 63.626 63.100 0.034 0.000 0.768 115 P CB 0.855 32.573 31.700 0.030 0.000 0.842 116 G N 1.180 110.021 108.800 0.068 0.000 2.184 116 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.264 116 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.264 116 G C -0.062 174.902 174.900 0.107 0.000 0.975 116 G CA 0.009 45.157 45.100 0.080 0.000 0.642 116 G HN 0.526 nan 8.290 nan 0.000 0.536 117 V N 0.954 120.930 119.914 0.102 0.000 2.357 117 V HA 0.767 4.881 4.120 -0.010 0.000 0.284 117 V C 0.967 177.071 176.094 0.018 0.000 1.018 117 V CA -0.051 62.303 62.300 0.090 0.000 0.841 117 V CB 1.184 33.065 31.823 0.097 0.000 0.991 117 V HN 0.669 nan 8.190 nan 0.000 0.437 118 G N 3.054 111.872 108.800 0.029 0.000 2.642 118 G HA2 0.401 4.355 3.960 -0.010 0.000 0.291 118 G HA3 0.401 4.355 3.960 -0.010 0.000 0.291 118 G C 0.644 175.558 174.900 0.023 0.000 1.345 118 G CA -0.528 44.591 45.100 0.031 0.000 1.043 118 G HN 0.635 nan 8.290 nan 0.000 0.528 119 R N -0.938 119.619 120.500 0.095 0.000 2.083 119 R HA -0.111 4.223 4.340 -0.010 0.000 0.237 119 R C 2.582 179.057 176.300 0.291 0.000 1.137 119 R CA 2.195 58.396 56.100 0.169 0.000 0.951 119 R CB -0.547 29.790 30.300 0.062 0.000 0.851 119 R HN 0.463 nan 8.270 nan 0.000 0.434 120 S N -0.806 115.143 115.700 0.415 0.000 2.355 120 S HA -0.102 4.363 4.470 -0.010 0.000 0.222 120 S C 1.747 176.481 174.600 0.223 0.000 1.031 120 S CA 1.810 60.278 58.200 0.446 0.000 0.993 120 S CB -0.272 63.116 63.200 0.313 0.000 0.859 120 S HN 0.524 nan 8.310 nan 0.000 0.453 121 T N 2.128 116.760 114.554 0.130 0.000 2.720 121 T HA -0.024 4.320 4.350 -0.010 0.000 0.268 121 T C 2.025 176.748 174.700 0.037 0.000 1.037 121 T CA 1.328 63.476 62.100 0.079 0.000 1.144 121 T CB -0.666 68.247 68.868 0.075 0.000 0.864 121 T HN 0.508 nan 8.240 nan 0.000 0.444 122 A N 1.378 124.149 122.820 -0.081 0.000 1.902 122 A HA 0.116 4.430 4.320 -0.010 0.000 0.217 122 A C 2.642 180.095 177.584 -0.217 0.000 1.181 122 A CA 1.825 53.678 52.037 -0.307 0.000 0.623 122 A CB -1.329 17.147 19.000 -0.874 0.000 0.818 122 A HN 0.514 nan 8.150 nan 0.000 0.443 123 G N -0.655 108.149 108.800 0.007 0.000 2.408 123 G HA2 0.041 3.996 3.960 -0.010 0.000 0.217 123 G HA3 0.041 3.996 3.960 -0.010 0.000 0.217 123 G C 1.708 176.746 174.900 0.229 0.000 1.150 123 G CA 1.361 46.593 45.100 0.219 0.000 0.776 123 G HN 0.770 nan 8.290 nan 0.000 0.542 124 A N 0.760 123.683 122.820 0.170 0.000 1.898 124 A HA 0.084 4.399 4.320 -0.010 0.000 0.216 124 A C 2.384 180.038 177.584 0.118 0.000 1.181 124 A CA 1.164 53.287 52.037 0.143 0.000 0.620 124 A CB -0.349 18.709 19.000 0.097 0.000 0.819 124 A HN 0.357 nan 8.150 nan 0.000 0.442 125 I N -0.202 120.419 120.570 0.086 0.000 2.127 125 I HA -0.299 3.866 4.170 -0.010 0.000 0.241 125 I C 2.399 178.569 176.117 0.088 0.000 1.075 125 I CA 1.478 62.818 61.300 0.066 0.000 1.334 125 I CB -0.339 37.692 38.000 0.051 0.000 1.040 125 I HN 0.300 nan 8.210 nan 0.000 0.405 126 L N 0.068 121.359 121.223 0.114 0.000 2.109 126 L HA -0.147 4.187 4.340 -0.010 0.000 0.207 126 L C 2.799 179.815 176.870 0.243 0.000 1.086 126 L CA 1.476 56.425 54.840 0.183 0.000 0.760 126 L CB -0.724 41.470 42.059 0.225 0.000 0.910 126 L HN 0.366 nan 8.230 nan 0.000 0.437 127 S N 0.320 116.192 115.700 0.286 0.000 2.357 127 S HA -0.109 4.355 4.470 -0.010 0.000 0.221 127 S C 1.974 176.686 174.600 0.188 0.000 1.031 127 S CA 0.731 59.092 58.200 0.268 0.000 0.982 127 S CB -0.724 62.658 63.200 0.304 0.000 0.853 127 S HN 0.321 nan 8.310 nan 0.000 0.458 128 L N 2.125 123.443 121.223 0.159 0.000 2.056 128 L HA -0.047 4.287 4.340 -0.010 0.000 0.207 128 L C 3.121 180.062 176.870 0.119 0.000 1.078 128 L CA 1.516 56.432 54.840 0.127 0.000 0.749 128 L CB -0.755 41.373 42.059 0.114 0.000 0.901 128 L HN 0.606 nan 8.230 nan 0.000 0.433 129 S N -0.976 114.792 115.700 0.114 0.000 2.458 129 S HA 0.075 4.539 4.470 -0.010 0.000 0.223 129 S C 1.594 176.257 174.600 0.104 0.000 1.019 129 S CA 0.228 58.490 58.200 0.103 0.000 0.937 129 S CB 0.026 63.277 63.200 0.085 0.000 0.788 129 S HN 0.383 nan 8.310 nan 0.000 0.511 130 L N 0.139 121.431 121.223 0.114 0.000 2.920 130 L HA 0.458 4.792 4.340 -0.010 0.000 0.257 130 L C 1.446 178.379 176.870 0.106 0.000 1.150 130 L CA 0.221 55.123 54.840 0.104 0.000 0.959 130 L CB 0.310 42.430 42.059 0.103 0.000 1.321 130 L HN 0.499 nan 8.230 nan 0.000 0.555 131 G N 0.949 109.828 108.800 0.131 0.000 2.147 131 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.244 131 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.244 131 G C 0.133 175.120 174.900 0.145 0.000 1.005 131 G CA -0.100 45.088 45.100 0.147 0.000 0.713 131 G HN 0.108 nan 8.290 nan 0.000 0.515 132 K N 0.589 121.068 120.400 0.132 0.000 2.382 132 K HA 0.179 4.494 4.320 -0.010 0.000 0.275 132 K C 0.535 177.151 176.600 0.027 0.000 1.009 132 K CA -0.232 56.063 56.287 0.014 0.000 0.970 132 K CB 0.167 32.843 32.500 0.293 0.000 0.934 132 K HN 0.644 nan 8.250 nan 0.000 0.479 133 H N 2.706 121.605 119.070 -0.285 0.000 3.198 133 H HA 0.152 4.702 4.556 -0.010 0.000 0.255 133 H C -0.737 174.239 175.328 -0.587 0.000 1.729 133 H CA -0.306 55.539 56.048 -0.338 0.000 1.495 133 H CB -0.619 28.959 29.762 -0.307 0.000 1.807 133 H HN 0.195 nan 8.280 nan 0.000 0.554 134 F N 2.543 122.613 119.950 0.200 0.000 2.565 134 F HA 0.344 4.868 4.527 -0.006 0.000 0.313 134 F C -2.297 173.635 175.800 0.221 0.000 1.091 134 F CA -2.821 55.287 58.000 0.180 0.000 0.915 134 F CB 2.136 41.279 39.000 0.239 0.000 1.208 134 F HN 0.226 nan 8.300 nan 0.000 0.453 135 P HA 0.602 nan 4.420 nan 0.000 0.283 135 P C -1.022 176.573 177.300 0.492 0.000 1.278 135 P CA -0.378 62.966 63.100 0.407 0.000 0.834 135 P CB 2.265 34.186 31.700 0.368 0.000 1.150 136 I N -2.359 118.415 120.570 0.339 0.000 3.108 136 I HA 0.706 4.870 4.170 -0.010 0.000 0.312 136 I C -1.017 175.038 176.117 -0.103 0.000 1.095 136 I CA -1.464 59.976 61.300 0.234 0.000 1.000 136 I CB 2.245 40.339 38.000 0.156 0.000 1.229 136 I HN 0.101 nan 8.210 nan 0.000 0.454 137 L N 3.771 124.818 121.223 -0.294 0.000 2.420 137 L HA 0.396 4.730 4.340 -0.010 0.000 0.260 137 L C -1.034 175.651 176.870 -0.307 0.000 1.508 137 L CA -0.041 54.461 54.840 -0.563 0.000 0.835 137 L CB 0.295 41.457 42.059 -1.496 0.000 1.018 137 L HN 0.871 nan 8.230 nan 0.000 0.520 138 D N 0.248 120.552 120.400 -0.159 0.000 2.539 138 D HA 0.378 5.012 4.640 -0.010 0.000 0.276 138 D C 1.200 177.441 176.300 -0.099 0.000 1.206 138 D CA -0.000 53.941 54.000 -0.099 0.000 1.081 138 D CB 0.528 41.294 40.800 -0.056 0.000 1.142 138 D HN 0.202 nan 8.370 nan 0.000 0.595 139 G N -0.478 108.281 108.800 -0.068 0.000 2.440 139 G HA2 -0.334 3.620 3.960 -0.010 0.000 0.218 139 G HA3 -0.334 3.620 3.960 -0.010 0.000 0.218 139 G C 1.293 176.169 174.900 -0.040 0.000 1.154 139 G CA 0.981 46.051 45.100 -0.049 0.000 0.767 139 G HN 0.669 nan 8.290 nan 0.000 0.552 140 N N -0.125 118.550 118.700 -0.041 0.000 2.058 140 N HA -0.109 4.625 4.740 -0.010 0.000 0.191 140 N C 2.221 177.707 175.510 -0.039 0.000 1.037 140 N CA 1.279 54.309 53.050 -0.035 0.000 0.848 140 N CB -0.180 38.288 38.487 -0.032 0.000 1.021 140 N HN 0.180 nan 8.380 nan 0.000 0.422 141 V N 1.642 121.523 119.914 -0.056 0.000 2.295 141 V HA -0.236 3.879 4.120 -0.010 0.000 0.246 141 V C 2.042 178.105 176.094 -0.051 0.000 1.049 141 V CA 1.623 63.891 62.300 -0.054 0.000 1.024 141 V CB -0.476 31.295 31.823 -0.086 0.000 0.648 141 V HN 0.281 nan 8.190 nan 0.000 0.447 142 K N -0.199 120.149 120.400 -0.086 0.000 2.074 142 K HA -0.251 4.064 4.320 -0.010 0.000 0.209 142 K C 2.400 178.998 176.600 -0.003 0.000 1.048 142 K CA 1.884 58.127 56.287 -0.074 0.000 0.926 142 K CB -0.271 32.173 32.500 -0.093 0.000 0.713 142 K HN 0.327 nan 8.250 nan 0.000 0.444 143 R N 0.842 121.347 120.500 0.008 0.000 2.066 143 R HA -0.109 4.225 4.340 -0.010 0.000 0.232 143 R C 2.143 178.473 176.300 0.049 0.000 1.131 143 R CA 1.158 57.284 56.100 0.044 0.000 0.955 143 R CB -0.130 30.190 30.300 0.032 0.000 0.851 143 R HN -0.026 nan 8.270 nan 0.000 0.432 144 V N 1.397 121.327 119.914 0.026 0.000 2.295 144 V HA -0.259 3.855 4.120 -0.010 0.000 0.246 144 V C 2.374 178.522 176.094 0.090 0.000 1.049 144 V CA 1.775 64.096 62.300 0.036 0.000 1.024 144 V CB -0.431 31.410 31.823 0.029 0.000 0.648 144 V HN 0.339 nan 8.190 nan 0.000 0.447 145 L N 0.053 121.345 121.223 0.116 0.000 2.056 145 L HA -0.133 4.201 4.340 -0.010 0.000 0.207 145 L C 2.761 179.717 176.870 0.144 0.000 1.078 145 L CA 1.517 56.465 54.840 0.179 0.000 0.749 145 L CB -0.863 41.262 42.059 0.111 0.000 0.901 145 L HN 0.359 nan 8.230 nan 0.000 0.433 146 A N 0.264 123.134 122.820 0.084 0.000 1.908 146 A HA -0.216 4.099 4.320 -0.010 0.000 0.218 146 A C 2.400 179.964 177.584 -0.034 0.000 1.181 146 A CA 1.638 53.721 52.037 0.076 0.000 0.627 146 A CB -0.437 18.648 19.000 0.142 0.000 0.818 146 A HN 0.336 nan 8.150 nan 0.000 0.445 147 R N -1.255 119.253 120.500 0.013 0.000 2.062 147 R HA -0.077 4.257 4.340 -0.010 0.000 0.229 147 R C 2.297 178.482 176.300 -0.192 0.000 1.128 147 R CA 1.428 57.498 56.100 -0.050 0.000 0.960 147 R CB -0.759 29.602 30.300 0.103 0.000 0.855 147 R HN 0.579 nan 8.270 nan 0.000 0.432 148 C N -0.337 118.869 119.300 -0.156 0.000 2.413 148 C HA -0.119 4.335 4.460 -0.010 0.000 0.276 148 C C 1.834 176.522 174.990 -0.505 0.000 1.248 148 C CA 0.620 59.445 59.018 -0.322 0.000 1.742 148 C CB -0.690 26.849 27.740 -0.334 0.000 2.017 148 C HN 0.457 nan 8.230 nan 0.000 0.481 149 Y N 0.065 120.307 120.300 -0.097 0.000 2.524 149 Y HA 0.473 5.018 4.550 -0.008 0.000 0.266 149 Y C 1.393 177.157 175.900 -0.227 0.000 1.180 149 Y CA 0.354 58.382 58.100 -0.120 0.000 1.244 149 Y CB -0.697 37.716 38.460 -0.077 0.000 1.125 149 Y HN 0.239 nan 8.280 nan 0.000 0.524 150 A N -0.027 122.547 122.820 -0.409 0.000 2.610 150 A HA -0.176 4.138 4.320 -0.010 0.000 0.299 150 A C -0.320 177.092 177.584 -0.287 0.000 1.487 150 A CA 0.557 52.084 52.037 -0.849 0.000 0.743 150 A CB -2.252 16.476 19.000 -0.454 0.000 1.070 150 A HN 0.094 nan 8.150 nan 0.000 0.439 151 V N 1.832 121.695 119.914 -0.085 0.000 2.304 151 V HA 0.298 4.412 4.120 -0.010 0.000 0.262 151 V C 1.497 177.820 176.094 0.381 0.000 1.061 151 V CA 0.537 62.923 62.300 0.144 0.000 0.872 151 V CB 0.780 32.661 31.823 0.096 0.000 1.077 151 V HN 1.175 nan 8.190 nan 0.000 0.480 152 S N 2.500 118.454 115.700 0.425 0.000 2.593 152 S HA 0.134 4.599 4.470 -0.010 0.000 0.217 152 S C 1.080 175.784 174.600 0.173 0.000 0.966 152 S CA 0.169 58.556 58.200 0.312 0.000 0.914 152 S CB 0.197 63.506 63.200 0.183 0.000 0.776 152 S HN 0.752 nan 8.310 nan 0.000 0.523 153 G N 0.875 109.777 108.800 0.170 0.000 2.572 153 G HA2 0.318 4.272 3.960 -0.010 0.000 0.261 153 G HA3 0.318 4.272 3.960 -0.010 0.000 0.261 153 G C -0.887 174.143 174.900 0.216 0.000 1.197 153 G CA -0.929 44.268 45.100 0.163 0.000 0.870 153 G HN 0.475 nan 8.290 nan 0.000 0.548 154 W N 2.462 123.782 121.300 0.033 0.000 2.356 154 W HA 0.457 5.118 4.660 0.002 0.000 0.311 154 W C -1.898 174.639 176.519 0.030 0.000 1.328 154 W CA -2.582 54.779 57.345 0.027 0.000 1.251 154 W CB 1.184 30.655 29.460 0.018 0.000 1.280 154 W HN 0.351 nan 8.180 nan 0.000 0.524 155 P HA -0.116 nan 4.420 nan 0.000 0.223 155 P C 1.588 178.458 177.300 -0.717 0.000 1.144 155 P CA 1.998 64.869 63.100 -0.380 0.000 0.783 155 P CB 0.093 31.644 31.700 -0.249 0.000 0.771 156 G N -0.723 107.061 108.800 -1.694 0.000 2.559 156 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.216 156 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.216 156 G C 0.596 174.926 174.900 -0.949 0.000 1.126 156 G CA 0.042 43.982 45.100 -1.934 0.000 0.778 156 G HN 0.272 nan 8.290 nan 0.000 0.543 157 K N 0.434 120.524 120.400 -0.516 0.000 2.227 157 K HA 0.296 4.610 4.320 -0.010 0.000 0.280 157 K C 1.359 177.900 176.600 -0.100 0.000 1.041 157 K CA -0.607 55.605 56.287 -0.125 0.000 0.905 157 K CB 1.200 33.734 32.500 0.057 0.000 1.068 157 K HN -0.090 nan 8.250 nan 0.000 0.470 158 K N 3.711 124.081 120.400 -0.050 0.000 2.052 158 K HA -0.274 4.040 4.320 -0.010 0.000 0.215 158 K C 1.396 177.999 176.600 0.006 0.000 1.053 158 K CA 2.569 58.845 56.287 -0.017 0.000 0.934 158 K CB -0.037 32.464 32.500 0.001 0.000 0.717 158 K HN 0.800 nan 8.250 nan 0.000 0.450 159 E N -0.448 119.760 120.200 0.013 0.000 2.110 159 E HA -0.146 4.198 4.350 -0.010 0.000 0.193 159 E C 1.814 178.428 176.600 0.023 0.000 0.988 159 E CA 1.547 57.961 56.400 0.023 0.000 0.804 159 E CB -0.327 29.389 29.700 0.027 0.000 0.745 159 E HN 0.133 nan 8.360 nan 0.000 0.458 160 V N 1.667 121.588 119.914 0.011 0.000 2.379 160 V HA -0.221 3.893 4.120 -0.010 0.000 0.245 160 V C 2.493 178.581 176.094 -0.010 0.000 1.044 160 V CA 2.074 64.378 62.300 0.007 0.000 1.036 160 V CB -0.593 31.232 31.823 0.003 0.000 0.664 160 V HN 0.332 nan 8.190 nan 0.000 0.453 161 E N 0.538 120.723 120.200 -0.024 0.000 2.077 161 E HA -0.252 4.092 4.350 -0.010 0.000 0.193 161 E C 2.092 178.771 176.600 0.132 0.000 0.989 161 E CA 1.483 57.887 56.400 0.006 0.000 0.800 161 E CB -0.066 29.651 29.700 0.029 0.000 0.746 161 E HN 0.578 nan 8.360 nan 0.000 0.452 162 N N 0.924 119.705 118.700 0.135 0.000 2.120 162 N HA -0.193 4.542 4.740 -0.010 0.000 0.188 162 N C 1.754 177.339 175.510 0.125 0.000 1.024 162 N CA 1.330 54.477 53.050 0.161 0.000 0.852 162 N CB -0.339 38.195 38.487 0.078 0.000 1.003 162 N HN 0.099 nan 8.380 nan 0.000 0.424 163 K N 1.491 121.927 120.400 0.060 0.000 2.057 163 K HA 0.001 4.315 4.320 -0.010 0.000 0.207 163 K C 1.984 178.587 176.600 0.006 0.000 1.049 163 K CA 0.979 57.280 56.287 0.023 0.000 0.931 163 K CB -0.452 32.055 32.500 0.012 0.000 0.714 163 K HN 0.122 nan 8.250 nan 0.000 0.440 164 L N -1.157 120.060 121.223 -0.010 0.000 2.093 164 L HA -0.088 4.247 4.340 -0.010 0.000 0.208 164 L C 2.228 179.054 176.870 -0.074 0.000 1.085 164 L CA 1.173 55.966 54.840 -0.077 0.000 0.755 164 L CB -0.416 41.553 42.059 -0.149 0.000 0.904 164 L HN 0.296 nan 8.230 nan 0.000 0.435 165 W N -0.526 120.755 121.300 -0.031 0.000 2.363 165 W HA -0.216 4.450 4.660 0.009 0.000 0.296 165 W C 3.064 179.557 176.519 -0.045 0.000 1.212 165 W CA 1.311 58.642 57.345 -0.024 0.000 1.260 165 W CB -0.092 29.357 29.460 -0.018 0.000 1.131 165 W HN 0.054 nan 8.180 nan 0.000 0.530 166 S N 0.189 115.996 115.700 0.179 0.000 2.368 166 S HA -0.152 4.312 4.470 -0.010 0.000 0.224 166 S C 1.790 176.368 174.600 -0.038 0.000 1.029 166 S CA 1.230 59.463 58.200 0.054 0.000 0.988 166 S CB -0.408 62.796 63.200 0.006 0.000 0.838 166 S HN 0.191 nan 8.310 nan 0.000 0.462 167 L N 0.779 121.945 121.223 -0.095 0.000 2.046 167 L HA -0.053 4.281 4.340 -0.010 0.000 0.208 167 L C 2.880 179.644 176.870 -0.177 0.000 1.077 167 L CA 1.447 56.147 54.840 -0.233 0.000 0.747 167 L CB -0.722 41.169 42.059 -0.281 0.000 0.896 167 L HN 0.364 nan 8.230 nan 0.000 0.432 168 S N -0.271 115.390 115.700 -0.066 0.000 2.356 168 S HA -0.276 4.189 4.470 -0.010 0.000 0.223 168 S C 1.963 176.589 174.600 0.043 0.000 1.032 168 S CA 1.864 60.066 58.200 0.002 0.000 1.005 168 S CB -0.137 63.079 63.200 0.026 0.000 0.867 168 S HN 0.485 nan 8.310 nan 0.000 0.449 169 E N 0.197 120.448 120.200 0.084 0.000 2.085 169 E HA -0.227 4.117 4.350 -0.010 0.000 0.194 169 E C 2.207 178.775 176.600 -0.053 0.000 0.994 169 E CA 1.414 57.844 56.400 0.051 0.000 0.801 169 E CB -0.243 29.491 29.700 0.057 0.000 0.743 169 E HN 0.649 nan 8.360 nan 0.000 0.453 170 Q N -0.124 119.615 119.800 -0.102 0.000 2.096 170 Q HA -0.153 4.181 4.340 -0.010 0.000 0.204 170 Q C 2.386 178.269 176.000 -0.196 0.000 0.982 170 Q CA 2.040 57.751 55.803 -0.154 0.000 0.850 170 Q CB 0.001 28.619 28.738 -0.201 0.000 0.901 170 Q HN 0.445 nan 8.270 nan 0.000 0.422 171 V N -2.981 116.778 119.914 -0.258 0.000 3.406 171 V HA 0.084 4.198 4.120 -0.010 0.000 0.263 171 V C 0.735 176.566 176.094 -0.439 0.000 1.172 171 V CA 0.201 62.300 62.300 -0.335 0.000 1.140 171 V CB 0.119 31.546 31.823 -0.660 0.000 0.784 171 V HN -0.008 nan 8.190 nan 0.000 0.467 172 T N 5.493 119.846 114.554 -0.335 0.000 2.737 172 T HA 0.418 4.762 4.350 -0.010 0.000 0.296 172 T C -2.006 172.478 174.700 -0.360 0.000 0.922 172 T CA -0.382 61.451 62.100 -0.445 0.000 1.079 172 T CB 1.176 70.031 68.868 -0.022 0.000 0.892 172 T HN 0.540 nan 8.240 nan 0.000 0.514 173 P HA 0.461 nan 4.420 nan 0.000 0.281 173 P C 0.275 177.441 177.300 -0.223 0.000 1.264 173 P CA -0.631 62.298 63.100 -0.284 0.000 0.824 173 P CB 1.367 32.907 31.700 -0.266 0.000 1.092 174 A N 1.413 124.057 122.820 -0.294 0.000 1.871 174 A HA 0.095 4.410 4.320 -0.010 0.000 0.211 174 A C 0.982 178.387 177.584 -0.299 0.000 1.207 174 A CA 0.769 52.486 52.037 -0.532 0.000 0.620 174 A CB -0.942 17.473 19.000 -0.977 0.000 0.860 174 A HN 0.394 nan 8.150 nan 0.000 0.450 175 V N 0.867 120.657 119.914 -0.206 0.000 2.485 175 V HA 0.417 4.531 4.120 -0.010 0.000 0.287 175 V C 1.504 177.588 176.094 -0.017 0.000 1.022 175 V CA 1.081 63.334 62.300 -0.078 0.000 1.067 175 V CB -0.174 31.615 31.823 -0.058 0.000 0.967 175 V HN 1.221 nan 8.190 nan 0.000 0.479 176 G N 3.743 112.568 108.800 0.041 0.000 2.153 176 G HA2 -0.242 3.713 3.960 -0.010 0.000 0.252 176 G HA3 -0.242 3.713 3.960 -0.010 0.000 0.252 176 G C 0.732 175.709 174.900 0.127 0.000 0.994 176 G CA 0.466 45.619 45.100 0.088 0.000 0.698 176 G HN 0.889 nan 8.290 nan 0.000 0.521 177 V N 1.031 121.015 119.914 0.117 0.000 2.392 177 V HA -0.212 3.903 4.120 -0.010 0.000 0.249 177 V C 2.915 179.129 176.094 0.200 0.000 1.059 177 V CA 3.062 65.468 62.300 0.177 0.000 1.051 177 V CB -0.081 31.846 31.823 0.174 0.000 0.658 177 V HN 0.741 nan 8.190 nan 0.000 0.455 178 E N 0.501 120.793 120.200 0.152 0.000 2.058 178 E HA -0.292 4.052 4.350 -0.010 0.000 0.194 178 E C 2.200 178.827 176.600 0.045 0.000 0.997 178 E CA 1.719 58.188 56.400 0.116 0.000 0.801 178 E CB -0.671 29.096 29.700 0.111 0.000 0.746 178 E HN 0.633 nan 8.360 nan 0.000 0.450 179 R N -0.418 120.102 120.500 0.033 0.000 2.090 179 R HA 0.007 4.341 4.340 -0.010 0.000 0.228 179 R C 2.427 178.578 176.300 -0.249 0.000 1.110 179 R CA 1.181 57.189 56.100 -0.154 0.000 0.973 179 R CB -0.509 29.816 30.300 0.042 0.000 0.869 179 R HN 0.163 nan 8.270 nan 0.000 0.440 180 F N 2.621 122.512 119.950 -0.098 0.000 2.102 180 F HA -0.187 4.333 4.527 -0.012 0.000 0.298 180 F C 1.755 177.540 175.800 -0.023 0.000 1.105 180 F CA 1.565 59.549 58.000 -0.026 0.000 1.239 180 F CB -0.200 38.833 39.000 0.055 0.000 0.991 180 F HN -0.081 nan 8.300 nan 0.000 0.474 181 N N 0.291 119.012 118.700 0.035 0.000 2.120 181 N HA -0.196 4.538 4.740 -0.010 0.000 0.188 181 N C 1.791 177.222 175.510 -0.131 0.000 1.024 181 N CA 1.368 54.399 53.050 -0.031 0.000 0.852 181 N CB -0.667 37.903 38.487 0.139 0.000 1.003 181 N HN 0.373 nan 8.380 nan 0.000 0.424 182 Q N 0.746 120.450 119.800 -0.160 0.000 2.119 182 Q HA 0.130 4.465 4.340 -0.010 0.000 0.201 182 Q C 1.799 177.684 176.000 -0.192 0.000 0.972 182 Q CA 1.510 57.225 55.803 -0.146 0.000 0.847 182 Q CB -0.438 28.210 28.738 -0.150 0.000 0.903 182 Q HN 0.333 nan 8.270 nan 0.000 0.433 183 A N 0.101 122.672 122.820 -0.416 0.000 1.902 183 A HA -0.176 4.138 4.320 -0.010 0.000 0.217 183 A C 2.006 179.565 177.584 -0.041 0.000 1.181 183 A CA 1.769 53.732 52.037 -0.123 0.000 0.623 183 A CB -0.535 18.391 19.000 -0.124 0.000 0.818 183 A HN 0.418 nan 8.150 nan 0.000 0.443 184 M N -0.976 118.451 119.600 -0.289 0.000 2.117 184 M HA -0.101 4.373 4.480 -0.010 0.000 0.262 184 M C 2.288 178.524 176.300 -0.107 0.000 1.065 184 M CA 1.517 56.665 55.300 -0.255 0.000 1.114 184 M CB -1.133 31.250 32.600 -0.362 0.000 1.361 184 M HN 0.471 nan 8.290 nan 0.000 0.408 185 M N -0.422 119.139 119.600 -0.066 0.000 2.175 185 M HA -0.192 4.282 4.480 -0.010 0.000 0.264 185 M C 1.454 177.773 176.300 0.032 0.000 1.063 185 M CA 1.279 56.570 55.300 -0.015 0.000 1.119 185 M CB -0.568 32.033 32.600 0.003 0.000 1.377 185 M HN 0.133 nan 8.290 nan 0.000 0.415 186 D N 0.629 121.088 120.400 0.097 0.000 2.117 186 D HA -0.119 4.515 4.640 -0.010 0.000 0.198 186 D C 1.853 178.248 176.300 0.158 0.000 0.982 186 D CA 1.022 55.134 54.000 0.186 0.000 0.828 186 D CB -0.285 40.722 40.800 0.345 0.000 0.967 186 D HN 0.151 nan 8.370 nan 0.000 0.464 187 L N 0.806 122.071 121.223 0.069 0.000 2.017 187 L HA -0.005 4.330 4.340 -0.010 0.000 0.208 187 L C 2.241 179.043 176.870 -0.114 0.000 1.073 187 L CA 1.936 56.680 54.840 -0.159 0.000 0.745 187 L CB -0.962 40.874 42.059 -0.372 0.000 0.894 187 L HN 0.092 nan 8.230 nan 0.000 0.432 188 G N -1.719 107.037 108.800 -0.074 0.000 2.443 188 G HA2 -0.144 3.810 3.960 -0.010 0.000 0.219 188 G HA3 -0.144 3.810 3.960 -0.010 0.000 0.219 188 G C 1.487 176.366 174.900 -0.034 0.000 1.131 188 G CA 0.694 45.761 45.100 -0.056 0.000 0.775 188 G HN 0.588 nan 8.290 nan 0.000 0.547 189 A N -0.085 122.730 122.820 -0.008 0.000 1.984 189 A HA 0.411 4.725 4.320 -0.010 0.000 0.214 189 A C 2.251 179.838 177.584 0.006 0.000 1.173 189 A CA 1.038 53.077 52.037 0.004 0.000 0.673 189 A CB 0.000 19.015 19.000 0.026 0.000 0.830 189 A HN 0.352 nan 8.150 nan 0.000 0.453 190 M N -1.287 118.325 119.600 0.019 0.000 2.491 190 M HA 0.254 4.728 4.480 -0.010 0.000 0.259 190 M C 1.165 177.453 176.300 -0.019 0.000 1.163 190 M CA 0.327 55.640 55.300 0.020 0.000 1.109 190 M CB 0.518 33.163 32.600 0.076 0.000 1.353 190 M HN 0.226 nan 8.290 nan 0.000 0.500 191 I N -0.876 119.658 120.570 -0.061 0.000 3.345 191 I HA 0.028 4.192 4.170 -0.010 0.000 0.258 191 I C 1.083 177.104 176.117 -0.160 0.000 1.134 191 I CA 0.524 61.746 61.300 -0.130 0.000 1.457 191 I CB -0.486 37.382 38.000 -0.220 0.000 1.425 191 I HN 0.139 nan 8.210 nan 0.000 0.461 192 C N 4.925 124.131 119.300 -0.157 0.000 3.057 192 C HA 0.301 4.756 4.460 -0.010 0.000 0.563 192 C C 1.335 176.266 174.990 -0.099 0.000 1.129 192 C CA -0.385 58.548 59.018 -0.141 0.000 1.284 192 C CB -2.331 25.336 27.740 -0.121 0.000 1.532 192 C HN 0.492 nan 8.230 nan 0.000 0.631 193 T N 0.200 114.687 114.554 -0.112 0.000 2.898 193 T HA 0.211 4.555 4.350 -0.010 0.000 0.301 193 T C 1.369 176.037 174.700 -0.054 0.000 1.049 193 T CA -0.393 61.662 62.100 -0.074 0.000 1.095 193 T CB 0.755 69.578 68.868 -0.076 0.000 0.976 193 T HN 0.683 nan 8.240 nan 0.000 0.539 194 R N 0.804 121.297 120.500 -0.012 0.000 2.113 194 R HA -0.074 4.260 4.340 -0.010 0.000 0.244 194 R C 1.305 177.632 176.300 0.045 0.000 1.142 194 R CA 1.539 57.657 56.100 0.029 0.000 0.953 194 R CB -0.450 29.869 30.300 0.032 0.000 0.860 194 R HN 0.627 nan 8.270 nan 0.000 0.438 195 S N -0.009 115.696 115.700 0.008 0.000 2.472 195 S HA 0.225 4.689 4.470 -0.010 0.000 0.303 195 S C -0.870 173.677 174.600 -0.089 0.000 1.099 195 S CA -0.716 57.497 58.200 0.021 0.000 1.077 195 S CB 0.821 64.041 63.200 0.034 0.000 1.031 195 S HN 0.218 nan 8.310 nan 0.000 0.487 196 K N 2.697 123.017 120.400 -0.134 0.000 4.075 196 K HA -0.111 4.204 4.320 -0.010 0.000 0.278 196 K C -2.387 173.926 176.600 -0.479 0.000 0.862 196 K CA 0.333 56.404 56.287 -0.360 0.000 0.762 196 K CB -1.412 31.002 32.500 -0.143 0.000 1.660 196 K HN 0.535 nan 8.250 nan 0.000 0.437 197 P HA -0.037 nan 4.420 nan 0.000 0.268 197 P C -0.608 176.437 177.300 -0.426 0.000 1.205 197 P CA 0.164 62.982 63.100 -0.471 0.000 0.771 197 P CB 0.582 32.011 31.700 -0.451 0.000 0.858 198 K N 2.006 122.239 120.400 -0.278 0.000 2.502 198 K HA 0.142 4.456 4.320 -0.010 0.000 0.244 198 K C 0.914 177.385 176.600 -0.214 0.000 1.249 198 K CA -0.377 55.777 56.287 -0.221 0.000 1.193 198 K CB -0.845 31.559 32.500 -0.159 0.000 1.674 198 K HN 0.426 nan 8.250 nan 0.000 0.302 199 C N 0.039 119.198 119.300 -0.235 0.000 2.411 199 C HA -0.132 4.322 4.460 -0.010 0.000 0.279 199 C C 2.381 177.282 174.990 -0.147 0.000 1.288 199 C CA 0.868 59.774 59.018 -0.187 0.000 1.764 199 C CB -0.565 27.084 27.740 -0.152 0.000 1.974 199 C HN 0.656 nan 8.230 nan 0.000 0.498 200 S N 0.578 116.204 115.700 -0.124 0.000 2.469 200 S HA 0.025 4.489 4.470 -0.010 0.000 0.238 200 S C 1.331 175.871 174.600 -0.099 0.000 0.998 200 S CA 0.930 59.075 58.200 -0.091 0.000 0.957 200 S CB -0.225 62.933 63.200 -0.070 0.000 0.764 200 S HN 0.628 nan 8.310 nan 0.000 0.514 201 L N 0.117 121.261 121.223 -0.131 0.000 2.728 201 L HA 0.289 4.623 4.340 -0.010 0.000 0.238 201 L C 0.367 177.111 176.870 -0.210 0.000 1.143 201 L CA -0.353 54.402 54.840 -0.140 0.000 0.937 201 L CB 0.476 42.457 42.059 -0.130 0.000 1.225 201 L HN 0.258 nan 8.230 nan 0.000 0.507 202 C N 1.786 120.936 119.300 -0.249 0.000 2.307 202 C HA 0.359 4.813 4.460 -0.010 0.000 0.340 202 C C -0.659 174.126 174.990 -0.341 0.000 1.275 202 C CA -1.599 57.190 59.018 -0.383 0.000 1.811 202 C CB 0.941 28.483 27.740 -0.329 0.000 2.372 202 C HN 0.145 nan 8.230 nan 0.000 0.531 203 P HA -0.068 nan 4.420 nan 0.000 0.230 203 P C 0.863 178.007 177.300 -0.261 0.000 1.158 203 P CA 1.323 64.259 63.100 -0.273 0.000 0.769 203 P CB 0.129 31.672 31.700 -0.260 0.000 0.807 204 L N -0.064 120.956 121.223 -0.338 0.000 2.585 204 L HA 0.078 4.413 4.340 -0.010 0.000 0.226 204 L C 2.829 179.574 176.870 -0.209 0.000 1.113 204 L CA 0.117 54.763 54.840 -0.322 0.000 0.876 204 L CB -0.790 41.014 42.059 -0.425 0.000 1.072 204 L HN -0.011 nan 8.230 nan 0.000 0.468 205 Q N 1.335 121.029 119.800 -0.177 0.000 2.248 205 Q HA -0.244 4.090 4.340 -0.010 0.000 0.208 205 Q C 1.395 177.346 176.000 -0.081 0.000 0.984 205 Q CA 2.052 57.784 55.803 -0.118 0.000 0.875 205 Q CB -0.560 28.114 28.738 -0.106 0.000 0.910 205 Q HN 0.631 nan 8.270 nan 0.000 0.433 206 N N 0.466 119.120 118.700 -0.077 0.000 2.396 206 N HA -0.065 4.669 4.740 -0.010 0.000 0.180 206 N C 1.386 176.869 175.510 -0.044 0.000 1.028 206 N CA 1.419 54.440 53.050 -0.048 0.000 0.893 206 N CB -0.155 38.311 38.487 -0.035 0.000 0.967 206 N HN 0.389 nan 8.380 nan 0.000 0.440 207 G N -0.687 108.072 108.800 -0.068 0.000 3.342 207 G HA2 0.055 4.009 3.960 -0.010 0.000 0.252 207 G HA3 0.055 4.009 3.960 -0.010 0.000 0.252 207 G C -0.185 174.654 174.900 -0.101 0.000 1.011 207 G CA -0.182 44.880 45.100 -0.062 0.000 0.869 207 G HN 0.399 nan 8.290 nan 0.000 0.514 208 C N 1.641 120.871 119.300 -0.117 0.000 2.648 208 C HA 0.359 4.813 4.460 -0.010 0.000 0.415 208 C C 2.163 177.099 174.990 -0.090 0.000 1.366 208 C CA -0.433 58.502 59.018 -0.138 0.000 1.756 208 C CB -0.997 26.673 27.740 -0.116 0.000 2.549 208 C HN 0.450 nan 8.230 nan 0.000 0.597 209 I N 4.971 125.466 120.570 -0.124 0.000 2.252 209 I HA -0.113 4.051 4.170 -0.010 0.000 0.245 209 I C 2.583 178.693 176.117 -0.012 0.000 1.102 209 I CA 1.696 62.949 61.300 -0.079 0.000 1.385 209 I CB -0.541 37.380 38.000 -0.131 0.000 1.064 209 I HN 0.884 nan 8.210 nan 0.000 0.414 210 A N 0.909 123.726 122.820 -0.005 0.000 1.908 210 A HA -0.198 4.116 4.320 -0.010 0.000 0.218 210 A C 2.546 180.259 177.584 0.214 0.000 1.181 210 A CA 2.006 54.147 52.037 0.172 0.000 0.627 210 A CB -0.821 18.335 19.000 0.260 0.000 0.818 210 A HN 0.439 nan 8.150 nan 0.000 0.445 211 A N -0.250 122.657 122.820 0.146 0.000 1.898 211 A HA 0.187 4.501 4.320 -0.010 0.000 0.216 211 A C 2.507 180.161 177.584 0.115 0.000 1.181 211 A CA 2.026 54.153 52.037 0.150 0.000 0.620 211 A CB -1.008 18.018 19.000 0.043 0.000 0.819 211 A HN 1.074 nan 8.150 nan 0.000 0.442 212 A N 0.223 123.079 122.820 0.061 0.000 1.902 212 A HA -0.195 4.120 4.320 -0.010 0.000 0.217 212 A C 1.741 179.355 177.584 0.050 0.000 1.181 212 A CA 1.685 53.748 52.037 0.042 0.000 0.623 212 A CB -0.695 18.316 19.000 0.018 0.000 0.818 212 A HN 0.726 nan 8.150 nan 0.000 0.443 213 N N -0.400 118.335 118.700 0.058 0.000 2.280 213 N HA 0.017 4.751 4.740 -0.010 0.000 0.192 213 N C -0.561 174.947 175.510 -0.003 0.000 1.109 213 N CA 0.076 53.146 53.050 0.034 0.000 0.855 213 N CB 0.160 38.673 38.487 0.044 0.000 0.974 213 N HN 0.310 nan 8.380 nan 0.000 0.482 214 N N 0.855 119.589 118.700 0.056 0.000 2.727 214 N HA -0.140 4.595 4.740 -0.010 0.000 0.249 214 N C -0.371 174.842 175.510 -0.494 0.000 1.048 214 N CA 1.163 54.182 53.050 -0.053 0.000 0.714 214 N CB -1.412 37.045 38.487 -0.049 0.000 0.959 214 N HN 0.399 nan 8.380 nan 0.000 0.544 215 S N -2.391 113.172 115.700 -0.229 0.000 2.651 215 S HA 0.197 4.661 4.470 -0.010 0.000 0.246 215 S C 1.309 175.821 174.600 -0.146 0.000 1.039 215 S CA -0.379 57.657 58.200 -0.274 0.000 1.013 215 S CB -0.691 62.495 63.200 -0.025 0.000 0.861 215 S HN 0.523 nan 8.310 nan 0.000 0.485 216 W N 1.335 122.701 121.300 0.109 0.000 2.350 216 W HA 0.065 4.719 4.660 -0.011 0.000 0.289 216 W C 1.772 178.323 176.519 0.052 0.000 1.215 216 W CA 0.816 58.240 57.345 0.131 0.000 1.236 216 W CB -0.987 28.512 29.460 0.065 0.000 1.130 216 W HN 0.361 nan 8.180 nan 0.000 0.541 217 A N 1.185 123.828 122.820 -0.295 0.000 2.125 217 A HA -0.057 4.257 4.320 -0.010 0.000 0.219 217 A C 1.995 179.473 177.584 -0.175 0.000 1.156 217 A CA 1.509 53.469 52.037 -0.128 0.000 0.671 217 A CB -0.828 18.026 19.000 -0.243 0.000 0.794 217 A HN 0.530 nan 8.150 nan 0.000 0.459 218 L N -2.063 118.941 121.223 -0.366 0.000 2.509 218 L HA 0.100 4.434 4.340 -0.010 0.000 0.222 218 L C -0.320 176.136 176.870 -0.690 0.000 1.123 218 L CA 0.095 54.560 54.840 -0.625 0.000 0.856 218 L CB -0.153 41.299 42.059 -1.013 0.000 0.985 218 L HN 0.411 nan 8.230 nan 0.000 0.456 219 Y N -0.941 119.394 120.300 0.058 0.000 2.391 219 Y HA 0.482 5.026 4.550 -0.011 0.000 0.341 219 Y C -2.418 173.536 175.900 0.089 0.000 0.965 219 Y CA -3.391 54.755 58.100 0.076 0.000 1.067 219 Y CB 0.724 39.230 38.460 0.076 0.000 1.199 219 Y HN -0.213 nan 8.280 nan 0.000 0.450 220 P HA 0.219 nan 4.420 nan 0.000 0.277 220 P C 0.220 177.615 177.300 0.158 0.000 1.271 220 P CA -0.442 62.783 63.100 0.208 0.000 0.795 220 P CB 0.759 32.549 31.700 0.150 0.000 1.101 221 G N 0.232 109.138 108.800 0.176 0.000 2.527 221 G HA2 0.242 4.197 3.960 -0.010 0.000 0.248 221 G HA3 0.242 4.197 3.960 -0.010 0.000 0.248 221 G C -0.541 174.492 174.900 0.222 0.000 1.231 221 G CA -0.428 44.759 45.100 0.146 0.000 0.838 221 G HN 0.310 nan 8.290 nan 0.000 0.570 222 K N 0.307 120.759 120.400 0.087 0.000 2.095 222 K HA 0.238 4.552 4.320 -0.010 0.000 0.252 222 K C 0.348 176.746 176.600 -0.337 0.000 0.977 222 K CA -0.735 55.552 56.287 0.000 0.000 0.900 222 K CB 1.541 34.008 32.500 -0.055 0.000 1.060 222 K HN 0.496 nan 8.250 nan 0.000 0.449 223 K N 3.540 123.434 120.400 -0.843 0.000 2.466 223 K HA 0.013 4.327 4.320 -0.010 0.000 0.278 223 K C -2.000 174.136 176.600 -0.773 0.000 1.048 223 K CA -0.957 54.340 56.287 -1.651 0.000 1.088 223 K CB 0.218 31.877 32.500 -1.402 0.000 0.884 223 K HN 0.306 nan 8.250 nan 0.000 0.478 224 P HA 0.166 nan 4.420 nan 0.000 0.276 224 P C -1.127 176.017 177.300 -0.259 0.000 1.230 224 P CA -0.104 62.819 63.100 -0.294 0.000 0.776 224 P CB 1.240 32.844 31.700 -0.160 0.000 0.888 225 K N 0.000 120.297 120.400 -0.172 0.000 2.780 225 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 225 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 225 K CB 0.000 32.410 32.500 -0.149 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543