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 1kg2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRK 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 GKKP 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 0.000 176.442 176.300 0.236 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 Q N 2.514 122.409 119.800 0.159 0.000 2.315 2 Q HA 0.219 4.565 4.340 0.009 0.000 0.289 2 Q C 1.148 177.254 176.000 0.176 0.000 1.044 2 Q CA 0.683 56.568 55.803 0.137 0.000 0.920 2 Q CB 0.855 29.644 28.738 0.086 0.000 1.214 2 Q HN 0.767 nan 8.270 nan 0.000 0.392 3 A N 2.463 125.354 122.820 0.119 0.000 1.940 3 A HA -0.239 4.087 4.320 0.009 0.000 0.219 3 A C 2.146 179.797 177.584 0.113 0.000 1.176 3 A CA 1.977 54.070 52.037 0.092 0.000 0.631 3 A CB -0.688 18.289 19.000 -0.038 0.000 0.814 3 A HN 0.854 nan 8.150 nan 0.000 0.446 4 S N -0.740 115.003 115.700 0.071 0.000 2.402 4 S HA -0.234 4.242 4.470 0.009 0.000 0.229 4 S C 2.035 176.698 174.600 0.104 0.000 1.021 4 S CA 1.317 59.553 58.200 0.059 0.000 0.974 4 S CB -0.427 62.789 63.200 0.027 0.000 0.800 4 S HN 0.707 nan 8.310 nan 0.000 0.484 5 Q N -0.150 119.725 119.800 0.126 0.000 2.079 5 Q HA -0.086 4.260 4.340 0.009 0.000 0.200 5 Q C 1.879 177.987 176.000 0.180 0.000 0.974 5 Q CA 1.235 57.114 55.803 0.127 0.000 0.840 5 Q CB -0.302 28.497 28.738 0.102 0.000 0.898 5 Q HN 0.579 nan 8.270 nan 0.000 0.430 6 F N 1.343 121.348 119.950 0.091 0.000 2.065 6 F HA -0.296 4.234 4.527 0.006 0.000 0.298 6 F C 2.592 178.507 175.800 0.191 0.000 1.112 6 F CA 2.159 60.240 58.000 0.136 0.000 1.212 6 F CB -0.755 38.359 39.000 0.190 0.000 0.975 6 F HN 0.237 nan 8.300 nan 0.000 0.476 7 S N 0.441 116.417 115.700 0.459 0.000 2.368 7 S HA -0.168 4.308 4.470 0.009 0.000 0.225 7 S C 2.257 177.018 174.600 0.268 0.000 1.030 7 S CA 1.028 59.430 58.200 0.336 0.000 0.999 7 S CB -1.334 61.863 63.200 -0.005 0.000 0.844 7 S HN 0.466 nan 8.310 nan 0.000 0.459 8 A N 1.606 124.530 122.820 0.173 0.000 1.898 8 A HA -0.079 4.247 4.320 0.009 0.000 0.216 8 A C 2.376 180.045 177.584 0.143 0.000 1.181 8 A CA 1.457 53.576 52.037 0.136 0.000 0.620 8 A CB -0.821 18.236 19.000 0.094 0.000 0.819 8 A HN 0.662 nan 8.150 nan 0.000 0.442 9 Q N -0.527 119.339 119.800 0.111 0.000 2.119 9 Q HA -0.099 4.247 4.340 0.009 0.000 0.201 9 Q C 2.141 178.212 176.000 0.119 0.000 0.972 9 Q CA 1.540 57.390 55.803 0.078 0.000 0.847 9 Q CB -0.303 28.427 28.738 -0.013 0.000 0.903 9 Q HN 0.497 nan 8.270 nan 0.000 0.433 10 V N 1.119 121.099 119.914 0.110 0.000 2.358 10 V HA -0.248 3.877 4.120 0.009 0.000 0.246 10 V C 2.173 178.465 176.094 0.330 0.000 1.047 10 V CA 1.478 63.868 62.300 0.150 0.000 1.035 10 V CB -0.446 31.418 31.823 0.068 0.000 0.658 10 V HN 0.343 nan 8.190 nan 0.000 0.452 11 L N -0.276 121.143 121.223 0.328 0.000 2.093 11 L HA -0.170 4.176 4.340 0.009 0.000 0.208 11 L C 2.356 179.394 176.870 0.279 0.000 1.085 11 L CA 1.469 56.496 54.840 0.313 0.000 0.755 11 L CB -0.703 41.507 42.059 0.251 0.000 0.904 11 L HN 0.341 nan 8.230 nan 0.000 0.435 12 D N -0.899 119.639 120.400 0.230 0.000 2.144 12 D HA -0.227 4.419 4.640 0.009 0.000 0.199 12 D C 1.688 178.117 176.300 0.215 0.000 0.984 12 D CA 0.984 55.092 54.000 0.179 0.000 0.834 12 D CB -0.220 40.668 40.800 0.145 0.000 0.955 12 D HN 0.399 nan 8.370 nan 0.000 0.465 13 W N 0.681 122.060 121.300 0.131 0.000 2.355 13 W HA -0.282 4.383 4.660 0.007 0.000 0.309 13 W C 2.268 178.913 176.519 0.210 0.000 1.206 13 W CA 1.293 58.752 57.345 0.190 0.000 1.284 13 W CB -0.737 28.790 29.460 0.111 0.000 1.145 13 W HN -0.001 nan 8.180 nan 0.000 0.502 14 Y N 1.780 122.191 120.300 0.185 0.000 2.165 14 Y HA -0.297 4.258 4.550 0.007 0.000 0.286 14 Y C 2.191 177.981 175.900 -0.183 0.000 1.155 14 Y CA 2.565 60.633 58.100 -0.053 0.000 1.164 14 Y CB -0.771 37.783 38.460 0.158 0.000 0.978 14 Y HN -0.099 nan 8.280 nan 0.000 0.513 15 D N -0.223 120.138 120.400 -0.066 0.000 2.149 15 D HA -0.159 4.486 4.640 0.009 0.000 0.198 15 D C 1.924 178.022 176.300 -0.335 0.000 0.990 15 D CA 1.340 55.245 54.000 -0.158 0.000 0.839 15 D CB 0.010 40.788 40.800 -0.037 0.000 0.948 15 D HN 0.280 nan 8.370 nan 0.000 0.460 16 K N -0.744 119.396 120.400 -0.434 0.000 2.242 16 K HA 0.040 4.366 4.320 0.009 0.000 0.200 16 K C 1.143 177.200 176.600 -0.905 0.000 1.050 16 K CA 0.552 56.440 56.287 -0.666 0.000 0.981 16 K CB 0.120 32.145 32.500 -0.791 0.000 0.795 16 K HN 0.307 nan 8.250 nan 0.000 0.477 17 Y N -0.464 119.386 120.300 -0.750 0.000 2.499 17 Y HA 0.313 4.867 4.550 0.007 0.000 0.253 17 Y C 1.143 176.490 175.900 -0.922 0.000 1.105 17 Y CA -0.581 57.012 58.100 -0.844 0.000 1.240 17 Y CB 0.422 38.195 38.460 -1.145 0.000 1.289 17 Y HN -0.122 nan 8.280 nan 0.000 0.534 18 G N 1.141 109.399 108.800 -0.904 0.000 2.539 18 G HA2 0.330 4.296 3.960 0.009 0.000 0.258 18 G HA3 0.330 4.296 3.960 0.009 0.000 0.258 18 G C -0.227 174.367 174.900 -0.510 0.000 1.202 18 G CA -0.702 43.925 45.100 -0.787 0.000 0.851 18 G HN 0.134 nan 8.290 nan 0.000 0.556 19 R N 0.615 121.029 120.500 -0.145 0.000 2.316 19 R HA 0.203 4.548 4.340 0.009 0.000 0.314 19 R C 0.293 176.567 176.300 -0.043 0.000 1.069 19 R CA 0.107 56.160 56.100 -0.078 0.000 0.959 19 R CB 0.920 31.233 30.300 0.022 0.000 0.987 19 R HN 0.549 nan 8.270 nan 0.000 0.446 20 K N 0.237 120.567 120.400 -0.117 0.000 2.477 20 K HA 0.033 4.359 4.320 0.009 0.000 0.208 20 K C 0.736 177.273 176.600 -0.105 0.000 1.117 20 K CA 0.204 56.451 56.287 -0.066 0.000 1.039 20 K CB 1.313 33.749 32.500 -0.108 0.000 0.937 20 K HN 0.572 nan 8.250 nan 0.000 0.570 21 T N -1.463 112.999 114.554 -0.154 0.000 3.132 21 T HA 0.336 4.692 4.350 0.009 0.000 0.274 21 T C 0.409 174.941 174.700 -0.280 0.000 1.011 21 T CA -0.505 61.489 62.100 -0.177 0.000 0.899 21 T CB -0.189 68.594 68.868 -0.142 0.000 1.089 21 T HN -0.098 nan 8.240 nan 0.000 0.543 22 L N 1.632 122.603 121.223 -0.419 0.000 2.483 22 L HA 0.235 4.580 4.340 0.009 0.000 0.276 22 L C -1.150 175.209 176.870 -0.852 0.000 1.213 22 L CA -1.822 52.528 54.840 -0.817 0.000 0.843 22 L CB 0.285 41.599 42.059 -1.243 0.000 1.107 22 L HN -0.025 nan 8.230 nan 0.000 0.487 23 P HA -0.161 nan 4.420 nan 0.000 0.218 23 P C 1.002 178.149 177.300 -0.255 0.000 1.149 23 P CA 1.353 64.223 63.100 -0.384 0.000 0.817 23 P CB -0.056 31.589 31.700 -0.092 0.000 0.785 24 W N -0.131 120.961 121.300 -0.348 0.000 2.937 24 W HA 0.138 4.803 4.660 0.008 0.000 0.245 24 W C 1.335 177.813 176.519 -0.069 0.000 1.306 24 W CA 0.110 57.307 57.345 -0.245 0.000 1.470 24 W CB -1.650 27.516 29.460 -0.490 0.000 1.132 24 W HN 0.023 nan 8.180 nan 0.000 0.675 25 Q N 0.436 120.147 119.800 -0.149 0.000 2.356 25 Q HA 0.096 4.442 4.340 0.009 0.000 0.205 25 Q C 0.029 176.023 176.000 -0.010 0.000 0.901 25 Q CA 0.047 55.825 55.803 -0.042 0.000 0.938 25 Q CB 0.427 29.103 28.738 -0.104 0.000 1.081 25 Q HN 0.152 nan 8.270 nan 0.000 0.517 26 I N 1.834 122.397 120.570 -0.011 0.000 2.354 26 I HA 0.105 4.281 4.170 0.009 0.000 0.292 26 I C -0.281 175.878 176.117 0.069 0.000 0.989 26 I CA -0.949 60.362 61.300 0.017 0.000 1.188 26 I CB 1.133 39.129 38.000 -0.007 0.000 1.342 26 I HN 0.083 nan 8.210 nan 0.000 0.457 27 D N 4.361 124.802 120.400 0.069 0.000 2.697 27 D HA -0.201 4.445 4.640 0.009 0.000 0.235 27 D C 0.247 176.617 176.300 0.116 0.000 1.167 27 D CA 0.697 54.749 54.000 0.087 0.000 0.656 27 D CB -0.612 40.241 40.800 0.089 0.000 1.025 27 D HN 0.581 nan 8.370 nan 0.000 0.419 28 K N 0.527 120.994 120.400 0.113 0.000 2.485 28 K HA 0.212 4.538 4.320 0.009 0.000 0.277 28 K C 1.072 177.750 176.600 0.130 0.000 0.990 28 K CA 0.569 56.935 56.287 0.133 0.000 0.994 28 K CB 0.556 33.125 32.500 0.115 0.000 0.906 28 K HN 0.372 nan 8.250 nan 0.000 0.488 29 T N -0.607 114.033 114.554 0.145 0.000 2.883 29 T HA 0.293 4.648 4.350 0.009 0.000 0.301 29 T C -2.379 172.362 174.700 0.067 0.000 1.158 29 T CA -2.034 60.142 62.100 0.126 0.000 1.007 29 T CB 1.865 70.840 68.868 0.179 0.000 1.186 29 T HN 0.147 nan 8.240 nan 0.000 0.499 30 P HA -0.122 nan 4.420 nan 0.000 0.216 30 P C 1.099 178.146 177.300 -0.421 0.000 1.153 30 P CA 0.932 63.875 63.100 -0.261 0.000 0.858 30 P CB -0.175 31.343 31.700 -0.303 0.000 0.789 31 Y N 1.448 121.564 120.300 -0.306 0.000 2.097 31 Y HA -0.221 4.335 4.550 0.009 0.000 0.282 31 Y C 1.968 177.992 175.900 0.206 0.000 1.152 31 Y CA 1.686 59.789 58.100 0.005 0.000 1.136 31 Y CB -0.823 37.765 38.460 0.212 0.000 0.975 31 Y HN -0.161 nan 8.280 nan 0.000 0.498 32 K N -0.714 119.751 120.400 0.108 0.000 2.057 32 K HA -0.137 4.188 4.320 0.009 0.000 0.207 32 K C 2.040 178.737 176.600 0.161 0.000 1.049 32 K CA 1.700 58.089 56.287 0.170 0.000 0.931 32 K CB -0.435 32.285 32.500 0.365 0.000 0.714 32 K HN 0.213 nan 8.250 nan 0.000 0.440 33 V N 0.304 120.270 119.914 0.087 0.000 2.307 33 V HA -0.229 3.897 4.120 0.009 0.000 0.245 33 V C 1.964 178.043 176.094 -0.027 0.000 1.045 33 V CA 1.739 64.051 62.300 0.020 0.000 1.024 33 V CB -0.582 31.265 31.823 0.039 0.000 0.651 33 V HN 0.500 nan 8.190 nan 0.000 0.449 34 W N 0.893 122.069 121.300 -0.208 0.000 2.317 34 W HA -0.276 4.389 4.660 0.009 0.000 0.318 34 W C 2.177 178.632 176.519 -0.107 0.000 1.227 34 W CA 2.162 59.417 57.345 -0.150 0.000 1.269 34 W CB -0.703 28.663 29.460 -0.156 0.000 1.155 34 W HN 0.236 nan 8.180 nan 0.000 0.484 35 L N 1.718 122.715 121.223 -0.376 0.000 2.012 35 L HA -0.202 4.144 4.340 0.009 0.000 0.210 35 L C 2.874 179.500 176.870 -0.406 0.000 1.073 35 L CA 3.156 57.628 54.840 -0.614 0.000 0.748 35 L CB -1.499 40.298 42.059 -0.437 0.000 0.891 35 L HN 0.224 nan 8.230 nan 0.000 0.431 36 S N -1.513 113.993 115.700 -0.324 0.000 2.368 36 S HA -0.178 4.298 4.470 0.009 0.000 0.225 36 S C 1.854 176.067 174.600 -0.644 0.000 1.030 36 S CA 1.044 58.800 58.200 -0.739 0.000 0.999 36 S CB -0.697 61.589 63.200 -1.524 0.000 0.844 36 S HN 0.543 nan 8.310 nan 0.000 0.459 37 E N 1.159 121.094 120.200 -0.441 0.000 2.077 37 E HA -0.061 4.295 4.350 0.009 0.000 0.193 37 E C 2.380 178.825 176.600 -0.259 0.000 0.989 37 E CA 1.202 57.425 56.400 -0.295 0.000 0.800 37 E CB -0.712 28.900 29.700 -0.146 0.000 0.746 37 E HN 0.497 nan 8.360 nan 0.000 0.452 38 V N 1.383 121.115 119.914 -0.305 0.000 2.295 38 V HA -0.259 3.867 4.120 0.009 0.000 0.246 38 V C 2.485 178.489 176.094 -0.150 0.000 1.049 38 V CA 1.727 63.891 62.300 -0.227 0.000 1.024 38 V CB -0.484 31.129 31.823 -0.350 0.000 0.648 38 V HN 0.252 nan 8.190 nan 0.000 0.447 39 M N -0.772 118.689 119.600 -0.232 0.000 2.159 39 M HA -0.148 4.337 4.480 0.009 0.000 0.263 39 M C 2.013 178.140 176.300 -0.288 0.000 1.063 39 M CA 1.829 56.951 55.300 -0.296 0.000 1.110 39 M CB -0.374 31.970 32.600 -0.427 0.000 1.374 39 M HN 0.268 nan 8.290 nan 0.000 0.411 40 L N -0.595 120.444 121.223 -0.306 0.000 2.552 40 L HA -0.102 4.244 4.340 0.009 0.000 0.227 40 L C 2.356 179.122 176.870 -0.173 0.000 1.146 40 L CA 0.380 55.072 54.840 -0.247 0.000 0.858 40 L CB -0.439 41.446 42.059 -0.291 0.000 0.969 40 L HN 0.370 nan 8.230 nan 0.000 0.451 41 Q N 0.139 119.846 119.800 -0.156 0.000 2.096 41 Q HA -0.215 4.131 4.340 0.009 0.000 0.204 41 Q C 1.119 177.028 176.000 -0.152 0.000 0.982 41 Q CA 1.447 57.172 55.803 -0.130 0.000 0.850 41 Q CB 0.122 28.794 28.738 -0.110 0.000 0.901 41 Q HN 0.585 nan 8.270 nan 0.000 0.422 42 Q N -0.932 118.767 119.800 -0.169 0.000 2.112 42 Q HA 0.184 4.529 4.340 0.009 0.000 0.222 42 Q C -0.917 175.012 176.000 -0.118 0.000 0.798 42 Q CA -0.034 55.636 55.803 -0.220 0.000 1.060 42 Q CB 1.936 30.376 28.738 -0.496 0.000 1.184 42 Q HN 0.012 nan 8.270 nan 0.000 0.475 43 T N 1.101 115.586 114.554 -0.116 0.000 2.952 43 T HA 0.205 4.561 4.350 0.009 0.000 0.305 43 T C -0.689 173.959 174.700 -0.087 0.000 1.064 43 T CA -0.844 61.192 62.100 -0.106 0.000 1.008 43 T CB 1.848 70.600 68.868 -0.193 0.000 1.078 43 T HN 0.189 nan 8.240 nan 0.000 0.459 44 Q N 1.875 121.646 119.800 -0.049 0.000 2.421 44 Q HA 0.350 4.696 4.340 0.009 0.000 0.255 44 Q C 0.766 176.766 176.000 0.001 0.000 1.013 44 Q CA -0.606 55.186 55.803 -0.018 0.000 0.895 44 Q CB 0.507 29.244 28.738 -0.001 0.000 1.271 44 Q HN 0.346 nan 8.270 nan 0.000 0.460 45 V N 2.272 122.210 119.914 0.040 0.000 2.282 45 V HA -0.355 3.770 4.120 0.009 0.000 0.249 45 V C 2.345 178.506 176.094 0.111 0.000 1.057 45 V CA 2.550 64.917 62.300 0.112 0.000 1.032 45 V CB -1.367 30.545 31.823 0.148 0.000 0.645 45 V HN 0.984 nan 8.190 nan 0.000 0.447 46 A N -0.455 122.405 122.820 0.068 0.000 1.940 46 A HA -0.233 4.093 4.320 0.009 0.000 0.219 46 A C 2.381 180.009 177.584 0.074 0.000 1.176 46 A CA 2.535 54.608 52.037 0.060 0.000 0.631 46 A CB -0.882 18.140 19.000 0.037 0.000 0.814 46 A HN 0.530 nan 8.150 nan 0.000 0.446 47 T N -0.663 113.928 114.554 0.062 0.000 2.812 47 T HA -0.063 4.292 4.350 0.009 0.000 0.264 47 T C 1.856 176.639 174.700 0.138 0.000 1.042 47 T CA 1.361 63.510 62.100 0.082 0.000 1.140 47 T CB -0.302 68.577 68.868 0.018 0.000 0.870 47 T HN 0.149 nan 8.240 nan 0.000 0.445 48 V N 1.496 121.455 119.914 0.075 0.000 2.407 48 V HA -0.119 4.006 4.120 0.009 0.000 0.248 48 V C 2.370 178.615 176.094 0.252 0.000 1.055 48 V CA 1.293 63.639 62.300 0.077 0.000 1.049 48 V CB -0.612 31.183 31.823 -0.046 0.000 0.662 48 V HN 0.481 nan 8.190 nan 0.000 0.455 49 I N 0.110 120.842 120.570 0.271 0.000 2.151 49 I HA -0.205 3.971 4.170 0.009 0.000 0.243 49 I C -0.129 176.152 176.117 0.274 0.000 1.080 49 I CA 1.916 63.401 61.300 0.309 0.000 1.339 49 I CB -1.477 36.617 38.000 0.155 0.000 1.039 49 I HN 0.371 nan 8.210 nan 0.000 0.409 50 P HA -0.162 nan 4.420 nan 0.000 0.218 50 P C 1.293 178.628 177.300 0.057 0.000 1.149 50 P CA 1.503 64.642 63.100 0.065 0.000 0.817 50 P CB -0.085 31.588 31.700 -0.046 0.000 0.785 51 Y N -2.227 118.127 120.300 0.091 0.000 2.200 51 Y HA -0.131 4.424 4.550 0.009 0.000 0.290 51 Y C 2.310 178.330 175.900 0.200 0.000 1.137 51 Y CA 1.065 59.226 58.100 0.102 0.000 1.163 51 Y CB -1.169 37.240 38.460 -0.085 0.000 0.988 51 Y HN -0.112 nan 8.280 nan 0.000 0.518 52 F N 1.257 121.334 119.950 0.211 0.000 2.095 52 F HA -0.241 4.292 4.527 0.010 0.000 0.298 52 F C 2.173 178.113 175.800 0.233 0.000 1.104 52 F CA 1.843 59.955 58.000 0.186 0.000 1.232 52 F CB -0.247 38.905 39.000 0.254 0.000 0.987 52 F HN 0.032 nan 8.300 nan 0.000 0.475 53 E N 0.041 120.420 120.200 0.299 0.000 2.077 53 E HA -0.211 4.144 4.350 0.009 0.000 0.193 53 E C 2.375 179.009 176.600 0.056 0.000 0.989 53 E CA 1.155 57.644 56.400 0.148 0.000 0.800 53 E CB -0.293 29.502 29.700 0.158 0.000 0.746 53 E HN 0.501 nan 8.360 nan 0.000 0.452 54 R N -0.176 120.373 120.500 0.080 0.000 2.075 54 R HA -0.097 4.249 4.340 0.009 0.000 0.232 54 R C 2.268 178.579 176.300 0.018 0.000 1.126 54 R CA 1.054 57.167 56.100 0.021 0.000 0.963 54 R CB -0.263 30.035 30.300 -0.002 0.000 0.858 54 R HN 0.117 nan 8.270 nan 0.000 0.435 55 F N 0.393 120.340 119.950 -0.005 0.000 2.134 55 F HA -0.173 4.359 4.527 0.010 0.000 0.299 55 F C 2.447 178.274 175.800 0.046 0.000 1.097 55 F CA 1.245 59.306 58.000 0.102 0.000 1.264 55 F CB -0.140 38.945 39.000 0.142 0.000 1.001 55 F HN -0.066 nan 8.300 nan 0.000 0.479 56 M N -0.562 119.045 119.600 0.013 0.000 2.229 56 M HA -0.085 4.401 4.480 0.009 0.000 0.264 56 M C 2.462 178.787 176.300 0.041 0.000 1.063 56 M CA 1.421 56.717 55.300 -0.007 0.000 1.114 56 M CB -1.734 30.749 32.600 -0.195 0.000 1.387 56 M HN 0.172 nan 8.290 nan 0.000 0.420 57 A N -0.024 122.787 122.820 -0.016 0.000 1.898 57 A HA -0.172 4.154 4.320 0.009 0.000 0.216 57 A C 2.334 179.856 177.584 -0.105 0.000 1.181 57 A CA 1.846 53.860 52.037 -0.039 0.000 0.620 57 A CB -0.493 18.478 19.000 -0.048 0.000 0.819 57 A HN 0.387 nan 8.150 nan 0.000 0.442 58 R N -1.300 119.053 120.500 -0.245 0.000 2.093 58 R HA 0.057 4.403 4.340 0.009 0.000 0.224 58 R C -0.752 175.236 176.300 -0.521 0.000 1.101 58 R CA 0.923 56.708 56.100 -0.525 0.000 0.979 58 R CB -0.320 29.415 30.300 -0.942 0.000 0.877 58 R HN 0.341 nan 8.270 nan 0.000 0.441 59 F N 0.174 120.173 119.950 0.081 0.000 2.550 59 F HA 0.435 4.967 4.527 0.009 0.000 0.348 59 F C -1.921 174.024 175.800 0.242 0.000 1.219 59 F CA -2.863 55.237 58.000 0.167 0.000 1.203 59 F CB 1.879 41.040 39.000 0.268 0.000 1.436 59 F HN -0.049 nan 8.300 nan 0.000 0.541 60 P HA -0.061 nan 4.420 nan 0.000 0.220 60 P C 0.572 178.013 177.300 0.236 0.000 1.148 60 P CA 1.308 64.557 63.100 0.247 0.000 0.803 60 P CB 0.219 32.002 31.700 0.138 0.000 0.782 61 T N -5.961 108.641 114.554 0.081 0.000 2.916 61 T HA 0.311 4.667 4.350 0.009 0.000 0.292 61 T C 0.748 175.166 174.700 -0.471 0.000 1.064 61 T CA -0.754 61.199 62.100 -0.246 0.000 1.011 61 T CB 1.509 70.318 68.868 -0.098 0.000 1.152 61 T HN -0.252 nan 8.240 nan 0.000 0.510 62 V N 1.543 120.980 119.914 -0.795 0.000 2.594 62 V HA -0.095 4.030 4.120 0.009 0.000 0.253 62 V C 2.356 178.382 176.094 -0.113 0.000 1.069 62 V CA 2.793 64.847 62.300 -0.410 0.000 1.082 62 V CB -1.188 30.494 31.823 -0.234 0.000 0.680 62 V HN 1.127 nan 8.190 nan 0.000 0.469 63 T N -0.265 114.234 114.554 -0.092 0.000 2.821 63 T HA -0.148 4.208 4.350 0.009 0.000 0.267 63 T C 1.576 176.296 174.700 0.033 0.000 1.046 63 T CA 1.536 63.620 62.100 -0.027 0.000 1.139 63 T CB -0.376 68.479 68.868 -0.021 0.000 0.871 63 T HN 0.590 nan 8.240 nan 0.000 0.454 64 D N 1.161 121.606 120.400 0.075 0.000 2.123 64 D HA -0.072 4.573 4.640 0.009 0.000 0.196 64 D C 2.101 178.542 176.300 0.235 0.000 0.992 64 D CA 0.756 54.872 54.000 0.193 0.000 0.833 64 D CB -0.306 40.654 40.800 0.267 0.000 0.954 64 D HN 0.208 nan 8.370 nan 0.000 0.455 65 L N 1.288 122.576 121.223 0.109 0.000 2.046 65 L HA -0.070 4.276 4.340 0.009 0.000 0.208 65 L C 2.248 179.128 176.870 0.018 0.000 1.077 65 L CA 1.753 56.468 54.840 -0.208 0.000 0.747 65 L CB -0.839 41.187 42.059 -0.055 0.000 0.896 65 L HN -0.049 nan 8.230 nan 0.000 0.432 66 A N -0.409 122.432 122.820 0.034 0.000 1.908 66 A HA -0.222 4.104 4.320 0.009 0.000 0.218 66 A C 2.002 179.603 177.584 0.028 0.000 1.181 66 A CA 1.991 54.003 52.037 -0.042 0.000 0.627 66 A CB -0.764 18.193 19.000 -0.072 0.000 0.818 66 A HN 0.612 nan 8.150 nan 0.000 0.445 67 N N 0.002 118.751 118.700 0.082 0.000 2.463 67 N HA 0.169 4.915 4.740 0.009 0.000 0.181 67 N C 0.604 176.211 175.510 0.161 0.000 1.078 67 N CA 0.777 53.886 53.050 0.098 0.000 0.902 67 N CB -0.403 38.132 38.487 0.079 0.000 0.970 67 N HN 0.490 nan 8.380 nan 0.000 0.451 68 A N 1.692 124.649 122.820 0.228 0.000 2.386 68 A HA 0.415 4.740 4.320 0.009 0.000 0.248 68 A C -2.193 175.505 177.584 0.191 0.000 1.082 68 A CA -0.982 51.195 52.037 0.233 0.000 0.789 68 A CB -0.140 19.056 19.000 0.326 0.000 1.025 68 A HN -0.031 nan 8.150 nan 0.000 0.490 69 P HA 0.084 nan 4.420 nan 0.000 0.268 69 P C 0.914 178.167 177.300 -0.079 0.000 1.204 69 P CA -0.419 62.718 63.100 0.061 0.000 0.768 69 P CB 0.492 32.223 31.700 0.051 0.000 0.842 70 L N 3.978 125.127 121.223 -0.124 0.000 2.081 70 L HA -0.224 4.121 4.340 0.009 0.000 0.212 70 L C 1.759 178.569 176.870 -0.099 0.000 1.080 70 L CA 2.125 56.802 54.840 -0.273 0.000 0.754 70 L CB -1.152 40.874 42.059 -0.055 0.000 0.893 70 L HN 0.446 nan 8.230 nan 0.000 0.433 71 D N -0.963 119.428 120.400 -0.014 0.000 2.182 71 D HA -0.316 4.329 4.640 0.009 0.000 0.201 71 D C 1.850 178.198 176.300 0.080 0.000 0.986 71 D CA 1.579 55.599 54.000 0.033 0.000 0.847 71 D CB -0.383 40.432 40.800 0.024 0.000 0.942 71 D HN 0.712 nan 8.370 nan 0.000 0.467 72 E N 0.706 120.947 120.200 0.068 0.000 2.106 72 E HA -0.119 4.236 4.350 0.009 0.000 0.192 72 E C 2.289 179.011 176.600 0.203 0.000 0.984 72 E CA 0.669 57.149 56.400 0.134 0.000 0.806 72 E CB 0.200 29.977 29.700 0.127 0.000 0.750 72 E HN 0.113 nan 8.360 nan 0.000 0.458 73 V N 1.347 121.337 119.914 0.126 0.000 2.295 73 V HA -0.281 3.845 4.120 0.009 0.000 0.246 73 V C 2.443 178.732 176.094 0.325 0.000 1.049 73 V CA 1.600 64.012 62.300 0.186 0.000 1.024 73 V CB -0.497 31.294 31.823 -0.054 0.000 0.648 73 V HN 0.347 nan 8.190 nan 0.000 0.447 74 L N -0.563 120.801 121.223 0.235 0.000 2.083 74 L HA -0.207 4.138 4.340 0.009 0.000 0.209 74 L C 2.611 179.737 176.870 0.427 0.000 1.083 74 L CA 2.013 57.053 54.840 0.334 0.000 0.752 74 L CB -0.855 41.322 42.059 0.195 0.000 0.899 74 L HN 0.449 nan 8.230 nan 0.000 0.433 75 H N 0.109 119.322 119.070 0.239 0.000 2.352 75 H HA -0.212 4.350 4.556 0.009 0.000 0.299 75 H C 1.973 177.465 175.328 0.274 0.000 1.097 75 H CA 1.713 57.890 56.048 0.215 0.000 1.311 75 H CB 0.007 29.842 29.762 0.122 0.000 1.377 75 H HN 0.085 nan 8.280 nan 0.000 0.504 76 L N -0.362 121.008 121.223 0.246 0.000 2.291 76 L HA -0.096 4.250 4.340 0.009 0.000 0.214 76 L C 2.090 179.302 176.870 0.570 0.000 1.120 76 L CA 1.142 56.115 54.840 0.220 0.000 0.799 76 L CB -0.710 41.345 42.059 -0.006 0.000 0.925 76 L HN 0.527 nan 8.230 nan 0.000 0.446 77 W N 0.174 121.732 121.300 0.430 0.000 2.519 77 W HA -0.023 4.643 4.660 0.009 0.000 0.266 77 W C 0.254 176.859 176.519 0.142 0.000 1.253 77 W CA 0.499 58.013 57.345 0.281 0.000 1.274 77 W CB -0.141 29.412 29.460 0.155 0.000 1.114 77 W HN -0.008 nan 8.180 nan 0.000 0.596 78 T N 1.100 115.893 114.554 0.399 0.000 2.822 78 T HA 0.216 4.571 4.350 0.009 0.000 0.288 78 T C 1.065 175.880 174.700 0.191 0.000 0.991 78 T CA 1.597 63.899 62.100 0.336 0.000 1.176 78 T CB 0.160 69.162 68.868 0.223 0.000 0.951 78 T HN 0.419 nan 8.240 nan 0.000 0.526 79 G N 2.609 111.457 108.800 0.080 0.000 2.238 79 G HA2 -0.211 3.755 3.960 0.009 0.000 0.217 79 G HA3 -0.211 3.755 3.960 0.009 0.000 0.217 79 G C 0.828 175.543 174.900 -0.308 0.000 0.996 79 G CA 0.020 45.114 45.100 -0.009 0.000 0.632 79 G HN 0.646 nan 8.290 nan 0.000 0.503 80 L N 1.390 122.202 121.223 -0.685 0.000 2.418 80 L HA 0.428 4.773 4.340 0.009 0.000 0.218 80 L C 1.872 178.471 176.870 -0.452 0.000 1.125 80 L CA 0.859 55.175 54.840 -0.872 0.000 0.835 80 L CB -0.499 40.548 42.059 -1.687 0.000 0.953 80 L HN 1.095 nan 8.230 nan 0.000 0.454 81 G N -0.913 107.648 108.800 -0.398 0.000 2.877 81 G HA2 -0.344 3.621 3.960 0.009 0.000 0.279 81 G HA3 -0.344 3.621 3.960 0.009 0.000 0.279 81 G C -0.356 174.489 174.900 -0.090 0.000 1.431 81 G CA -0.228 44.710 45.100 -0.269 0.000 0.883 81 G HN 0.264 nan 8.290 nan 0.000 0.547 82 Y N -2.720 117.612 120.300 0.052 0.000 3.001 82 Y HA -0.209 4.347 4.550 0.010 0.000 0.187 82 Y C 1.390 177.343 175.900 0.088 0.000 1.462 82 Y CA 1.238 59.395 58.100 0.095 0.000 0.936 82 Y CB -2.259 36.236 38.460 0.058 0.000 1.337 82 Y HN 0.661 nan 8.280 nan 0.000 0.428 83 Y N -1.123 119.262 120.300 0.142 0.000 2.571 83 Y HA -0.035 4.521 4.550 0.010 0.000 0.294 83 Y C 2.195 178.018 175.900 -0.127 0.000 1.141 83 Y CA 0.775 58.855 58.100 -0.035 0.000 1.308 83 Y CB -0.238 38.221 38.460 -0.001 0.000 1.002 83 Y HN 0.591 nan 8.280 nan 0.000 0.551 84 A N 0.608 123.488 122.820 0.099 0.000 1.978 84 A HA -0.247 4.078 4.320 0.009 0.000 0.220 84 A C 2.297 179.840 177.584 -0.068 0.000 1.170 84 A CA 1.639 53.692 52.037 0.027 0.000 0.636 84 A CB -0.476 18.561 19.000 0.062 0.000 0.810 84 A HN 0.433 nan 8.150 nan 0.000 0.448 85 R N -0.644 119.789 120.500 -0.112 0.000 2.081 85 R HA -0.106 4.240 4.340 0.009 0.000 0.235 85 R C 2.444 178.427 176.300 -0.528 0.000 1.131 85 R CA 1.294 57.261 56.100 -0.222 0.000 0.960 85 R CB -0.437 29.808 30.300 -0.093 0.000 0.856 85 R HN 0.527 nan 8.270 nan 0.000 0.436 86 A N 1.107 123.384 122.820 -0.904 0.000 1.929 86 A HA -0.103 4.222 4.320 0.009 0.000 0.216 86 A C 2.057 179.424 177.584 -0.361 0.000 1.176 86 A CA 0.864 52.292 52.037 -1.014 0.000 0.628 86 A CB -0.237 17.968 19.000 -1.325 0.000 0.816 86 A HN 0.192 nan 8.150 nan 0.000 0.444 87 R N -0.137 120.243 120.500 -0.201 0.000 2.081 87 R HA -0.122 4.223 4.340 0.009 0.000 0.235 87 R C 1.893 178.193 176.300 0.000 0.000 1.131 87 R CA 1.740 57.813 56.100 -0.044 0.000 0.960 87 R CB -0.486 29.807 30.300 -0.013 0.000 0.856 87 R HN 0.677 nan 8.270 nan 0.000 0.436 88 N N 0.561 119.242 118.700 -0.032 0.000 2.188 88 N HA -0.134 4.612 4.740 0.009 0.000 0.184 88 N C 1.764 177.331 175.510 0.095 0.000 1.018 88 N CA 0.376 53.440 53.050 0.024 0.000 0.858 88 N CB -0.031 38.468 38.487 0.020 0.000 0.989 88 N HN 0.035 nan 8.380 nan 0.000 0.426 89 L N 0.890 122.135 121.223 0.037 0.000 2.012 89 L HA -0.246 4.100 4.340 0.009 0.000 0.210 89 L C 2.238 179.304 176.870 0.327 0.000 1.073 89 L CA 1.785 56.723 54.840 0.165 0.000 0.748 89 L CB -0.571 41.385 42.059 -0.171 0.000 0.891 89 L HN 0.336 nan 8.230 nan 0.000 0.431 90 H N -0.585 118.525 119.070 0.067 0.000 2.357 90 H HA -0.158 4.404 4.556 0.009 0.000 0.301 90 H C 2.129 177.495 175.328 0.064 0.000 1.082 90 H CA 1.680 57.768 56.048 0.066 0.000 1.342 90 H CB 0.304 30.074 29.762 0.014 0.000 1.389 90 H HN 0.362 nan 8.280 nan 0.000 0.511 91 K N 0.209 120.636 120.400 0.045 0.000 2.057 91 K HA -0.099 4.226 4.320 0.009 0.000 0.207 91 K C 2.381 178.954 176.600 -0.045 0.000 1.049 91 K CA 1.021 57.283 56.287 -0.042 0.000 0.931 91 K CB -0.037 32.460 32.500 -0.004 0.000 0.714 91 K HN 0.228 nan 8.250 nan 0.000 0.440 92 A N 1.446 124.291 122.820 0.040 0.000 1.902 92 A HA -0.103 4.223 4.320 0.009 0.000 0.217 92 A C 2.367 179.860 177.584 -0.152 0.000 1.181 92 A CA 1.770 53.786 52.037 -0.034 0.000 0.623 92 A CB -0.682 18.374 19.000 0.092 0.000 0.818 92 A HN 0.333 nan 8.150 nan 0.000 0.443 93 A N -0.598 122.220 122.820 -0.004 0.000 1.902 93 A HA -0.233 4.093 4.320 0.009 0.000 0.217 93 A C 2.120 179.623 177.584 -0.135 0.000 1.181 93 A CA 1.713 53.724 52.037 -0.044 0.000 0.623 93 A CB -0.605 18.491 19.000 0.160 0.000 0.818 93 A HN 0.654 nan 8.150 nan 0.000 0.443 94 Q N -1.087 118.610 119.800 -0.172 0.000 2.124 94 Q HA -0.255 4.091 4.340 0.009 0.000 0.202 94 Q C 2.326 178.227 176.000 -0.164 0.000 0.977 94 Q CA 1.683 57.376 55.803 -0.185 0.000 0.850 94 Q CB -0.184 28.415 28.738 -0.232 0.000 0.901 94 Q HN 0.864 nan 8.270 nan 0.000 0.429 95 Q N 0.304 120.003 119.800 -0.167 0.000 2.124 95 Q HA -0.156 4.190 4.340 0.009 0.000 0.202 95 Q C 2.008 177.889 176.000 -0.199 0.000 0.977 95 Q CA 1.302 56.998 55.803 -0.178 0.000 0.850 95 Q CB 0.169 28.811 28.738 -0.159 0.000 0.901 95 Q HN 0.222 nan 8.270 nan 0.000 0.429 96 V N 0.829 120.613 119.914 -0.217 0.000 2.358 96 V HA -0.242 3.883 4.120 0.009 0.000 0.246 96 V C 2.363 178.372 176.094 -0.143 0.000 1.047 96 V CA 1.698 63.880 62.300 -0.196 0.000 1.035 96 V CB -1.032 30.547 31.823 -0.407 0.000 0.658 96 V HN 0.523 nan 8.190 nan 0.000 0.452 97 A N -0.157 122.578 122.820 -0.141 0.000 1.908 97 A HA -0.225 4.100 4.320 0.009 0.000 0.218 97 A C 2.394 179.909 177.584 -0.114 0.000 1.181 97 A CA 2.658 54.631 52.037 -0.106 0.000 0.627 97 A CB -0.871 18.074 19.000 -0.092 0.000 0.818 97 A HN 0.521 nan 8.150 nan 0.000 0.445 98 T N -0.138 114.330 114.554 -0.145 0.000 2.809 98 T HA 0.090 4.446 4.350 0.009 0.000 0.260 98 T C 1.770 176.350 174.700 -0.200 0.000 1.039 98 T CA 1.273 63.284 62.100 -0.148 0.000 1.141 98 T CB -0.222 68.560 68.868 -0.142 0.000 0.869 98 T HN 0.319 nan 8.240 nan 0.000 0.437 99 L N -0.232 120.798 121.223 -0.322 0.000 2.307 99 L HA 0.124 4.469 4.340 0.009 0.000 0.211 99 L C 1.665 178.187 176.870 -0.581 0.000 1.099 99 L CA 0.891 55.420 54.840 -0.517 0.000 0.816 99 L CB -0.115 41.453 42.059 -0.818 0.000 0.952 99 L HN 0.334 nan 8.230 nan 0.000 0.455 100 H N -0.642 118.352 119.070 -0.128 0.000 2.662 100 H HA 0.279 4.841 4.556 0.010 0.000 0.268 100 H C 1.253 176.524 175.328 -0.095 0.000 1.152 100 H CA 0.497 56.472 56.048 -0.121 0.000 1.072 100 H CB 0.806 30.462 29.762 -0.177 0.000 1.660 100 H HN 0.280 nan 8.280 nan 0.000 0.584 101 G N 0.970 109.756 108.800 -0.023 0.000 2.168 101 G HA2 -0.293 3.673 3.960 0.009 0.000 0.257 101 G HA3 -0.293 3.673 3.960 0.009 0.000 0.257 101 G C 1.333 176.223 174.900 -0.017 0.000 0.997 101 G CA 0.728 45.817 45.100 -0.019 0.000 0.708 101 G HN 0.903 nan 8.290 nan 0.000 0.520 102 G N -1.060 107.721 108.800 -0.031 0.000 2.184 102 G HA2 -0.277 3.688 3.960 0.009 0.000 0.264 102 G HA3 -0.277 3.688 3.960 0.009 0.000 0.264 102 G C 0.250 175.138 174.900 -0.021 0.000 0.975 102 G CA 1.468 46.544 45.100 -0.040 0.000 0.642 102 G HN 1.408 nan 8.290 nan 0.000 0.536 103 K N 0.026 120.426 120.400 0.001 0.000 2.265 103 K HA 0.593 4.919 4.320 0.009 0.000 0.267 103 K C -0.189 176.421 176.600 0.016 0.000 0.994 103 K CA -1.163 55.143 56.287 0.032 0.000 0.860 103 K CB 0.428 32.949 32.500 0.035 0.000 1.099 103 K HN -0.034 nan 8.250 nan 0.000 0.448 104 F N 6.519 126.429 119.950 -0.066 0.000 2.608 104 F HA 0.033 4.566 4.527 0.009 0.000 0.380 104 F C -1.530 174.165 175.800 -0.175 0.000 1.083 104 F CA -0.931 56.996 58.000 -0.121 0.000 1.266 104 F CB 0.455 39.420 39.000 -0.058 0.000 1.076 104 F HN 0.509 nan 8.300 nan 0.000 0.574 105 P HA 0.012 nan 4.420 nan 0.000 0.269 105 P C -0.763 176.493 177.300 -0.073 0.000 1.209 105 P CA 0.079 62.945 63.100 -0.390 0.000 0.776 105 P CB 0.711 31.896 31.700 -0.859 0.000 0.876 106 E N -0.446 119.722 120.200 -0.054 0.000 2.603 106 E HA 0.078 4.433 4.350 0.009 0.000 0.211 106 E C 0.084 176.711 176.600 0.045 0.000 0.995 106 E CA 0.019 56.438 56.400 0.032 0.000 0.990 106 E CB 0.555 30.281 29.700 0.043 0.000 1.036 106 E HN 0.545 nan 8.360 nan 0.000 0.475 107 T N -2.668 111.888 114.554 0.004 0.000 2.859 107 T HA 0.237 4.592 4.350 0.009 0.000 0.281 107 T C 0.582 175.295 174.700 0.022 0.000 1.005 107 T CA -0.786 61.346 62.100 0.054 0.000 1.025 107 T CB 1.343 70.235 68.868 0.039 0.000 0.977 107 T HN -0.051 nan 8.240 nan 0.000 0.458 108 F N 1.891 121.792 119.950 -0.083 0.000 2.091 108 F HA -0.102 4.431 4.527 0.009 0.000 0.299 108 F C 2.299 177.999 175.800 -0.167 0.000 1.103 108 F CA 1.770 59.627 58.000 -0.238 0.000 1.228 108 F CB -0.074 38.663 39.000 -0.438 0.000 0.984 108 F HN 0.622 nan 8.300 nan 0.000 0.477 109 E N 0.377 120.637 120.200 0.100 0.000 2.110 109 E HA -0.204 4.152 4.350 0.009 0.000 0.193 109 E C 2.130 178.685 176.600 -0.075 0.000 0.988 109 E CA 1.525 57.945 56.400 0.033 0.000 0.804 109 E CB -0.420 29.316 29.700 0.059 0.000 0.745 109 E HN 0.614 nan 8.360 nan 0.000 0.458 110 E N 0.082 120.227 120.200 -0.091 0.000 2.152 110 E HA -0.080 4.276 4.350 0.009 0.000 0.192 110 E C 2.147 178.621 176.600 -0.210 0.000 0.983 110 E CA 0.642 56.969 56.400 -0.122 0.000 0.818 110 E CB 0.197 29.791 29.700 -0.176 0.000 0.758 110 E HN 0.008 nan 8.360 nan 0.000 0.467 111 V N 1.135 120.892 119.914 -0.262 0.000 2.323 111 V HA -0.191 3.935 4.120 0.009 0.000 0.244 111 V C 2.259 178.185 176.094 -0.281 0.000 1.041 111 V CA 1.762 63.898 62.300 -0.273 0.000 1.025 111 V CB -0.543 31.138 31.823 -0.236 0.000 0.656 111 V HN 0.302 nan 8.190 nan 0.000 0.451 112 A N -0.026 122.562 122.820 -0.387 0.000 2.067 112 A HA 0.024 4.349 4.320 0.009 0.000 0.219 112 A C 2.255 179.746 177.584 -0.155 0.000 1.158 112 A CA 1.558 53.410 52.037 -0.309 0.000 0.661 112 A CB -0.533 18.244 19.000 -0.371 0.000 0.801 112 A HN 0.561 nan 8.150 nan 0.000 0.452 113 A N -0.576 122.166 122.820 -0.130 0.000 2.168 113 A HA 0.311 4.637 4.320 0.009 0.000 0.215 113 A C 0.923 178.460 177.584 -0.079 0.000 1.152 113 A CA 0.020 52.009 52.037 -0.080 0.000 0.716 113 A CB -0.443 18.522 19.000 -0.058 0.000 0.794 113 A HN 0.455 nan 8.150 nan 0.000 0.465 114 L N 1.104 122.264 121.223 -0.105 0.000 2.426 114 L HA 0.210 4.555 4.340 0.009 0.000 0.271 114 L C -2.189 174.666 176.870 -0.025 0.000 1.169 114 L CA -1.922 52.862 54.840 -0.093 0.000 0.836 114 L CB 0.292 42.255 42.059 -0.159 0.000 1.112 114 L HN 0.045 nan 8.230 nan 0.000 0.465 115 P HA 0.048 nan 4.420 nan 0.000 0.266 115 P C 0.773 178.119 177.300 0.077 0.000 1.195 115 P CA 0.478 63.594 63.100 0.026 0.000 0.768 115 P CB 0.784 32.496 31.700 0.021 0.000 0.838 116 G N 0.988 109.826 108.800 0.063 0.000 2.179 116 G HA2 -0.201 3.765 3.960 0.009 0.000 0.260 116 G HA3 -0.201 3.765 3.960 0.009 0.000 0.260 116 G C -0.126 174.833 174.900 0.097 0.000 0.977 116 G CA 0.011 45.157 45.100 0.077 0.000 0.641 116 G HN 0.550 nan 8.290 nan 0.000 0.533 117 V N 1.129 121.096 119.914 0.088 0.000 2.350 117 V HA 0.752 4.877 4.120 0.009 0.000 0.285 117 V C 0.969 177.070 176.094 0.011 0.000 1.014 117 V CA -0.033 62.312 62.300 0.076 0.000 0.831 117 V CB 1.091 32.968 31.823 0.091 0.000 1.000 117 V HN 0.674 nan 8.190 nan 0.000 0.433 118 G N 3.150 111.963 108.800 0.022 0.000 2.583 118 G HA2 0.370 4.336 3.960 0.009 0.000 0.280 118 G HA3 0.370 4.336 3.960 0.009 0.000 0.280 118 G C 0.679 175.588 174.900 0.016 0.000 1.376 118 G CA -0.455 44.658 45.100 0.023 0.000 1.043 118 G HN 0.615 nan 8.290 nan 0.000 0.538 119 R N -0.997 119.550 120.500 0.079 0.000 2.081 119 R HA -0.090 4.256 4.340 0.009 0.000 0.235 119 R C 2.590 179.047 176.300 0.261 0.000 1.131 119 R CA 2.057 58.236 56.100 0.132 0.000 0.960 119 R CB -0.545 29.772 30.300 0.028 0.000 0.856 119 R HN 0.456 nan 8.270 nan 0.000 0.436 120 S N -0.753 115.183 115.700 0.394 0.000 2.355 120 S HA -0.098 4.377 4.470 0.009 0.000 0.222 120 S C 1.713 176.441 174.600 0.214 0.000 1.031 120 S CA 1.813 60.269 58.200 0.425 0.000 0.993 120 S CB -0.228 63.158 63.200 0.310 0.000 0.859 120 S HN 0.513 nan 8.310 nan 0.000 0.453 121 T N 2.022 116.649 114.554 0.121 0.000 2.788 121 T HA 0.038 4.393 4.350 0.009 0.000 0.268 121 T C 2.028 176.748 174.700 0.034 0.000 1.044 121 T CA 1.190 63.334 62.100 0.075 0.000 1.139 121 T CB -0.600 68.310 68.868 0.070 0.000 0.867 121 T HN 0.495 nan 8.240 nan 0.000 0.454 122 A N 1.475 124.245 122.820 -0.084 0.000 1.902 122 A HA 0.099 4.424 4.320 0.009 0.000 0.217 122 A C 2.639 180.100 177.584 -0.204 0.000 1.181 122 A CA 1.840 53.689 52.037 -0.313 0.000 0.623 122 A CB -1.346 17.131 19.000 -0.872 0.000 0.818 122 A HN 0.509 nan 8.150 nan 0.000 0.443 123 G N -0.715 108.109 108.800 0.040 0.000 2.408 123 G HA2 0.052 4.017 3.960 0.009 0.000 0.217 123 G HA3 0.052 4.017 3.960 0.009 0.000 0.217 123 G C 1.710 176.760 174.900 0.251 0.000 1.150 123 G CA 1.370 46.632 45.100 0.271 0.000 0.776 123 G HN 0.776 nan 8.290 nan 0.000 0.542 124 A N 0.927 123.855 122.820 0.180 0.000 1.877 124 A HA 0.011 4.336 4.320 0.009 0.000 0.216 124 A C 2.390 180.047 177.584 0.121 0.000 1.186 124 A CA 1.362 53.487 52.037 0.147 0.000 0.620 124 A CB -0.399 18.661 19.000 0.099 0.000 0.822 124 A HN 0.362 nan 8.150 nan 0.000 0.443 125 I N -0.424 120.198 120.570 0.086 0.000 2.163 125 I HA -0.272 3.903 4.170 0.009 0.000 0.243 125 I C 2.384 178.551 176.117 0.083 0.000 1.085 125 I CA 1.320 62.656 61.300 0.059 0.000 1.347 125 I CB -0.297 37.727 38.000 0.040 0.000 1.044 125 I HN 0.284 nan 8.210 nan 0.000 0.408 126 L N 0.035 121.333 121.223 0.126 0.000 2.109 126 L HA -0.135 4.210 4.340 0.009 0.000 0.207 126 L C 2.788 179.797 176.870 0.231 0.000 1.086 126 L CA 1.357 56.312 54.840 0.192 0.000 0.760 126 L CB -0.592 41.633 42.059 0.276 0.000 0.910 126 L HN 0.357 nan 8.230 nan 0.000 0.437 127 S N 0.204 116.069 115.700 0.274 0.000 2.355 127 S HA -0.120 4.356 4.470 0.009 0.000 0.222 127 S C 1.937 176.635 174.600 0.163 0.000 1.031 127 S CA 0.809 59.150 58.200 0.234 0.000 0.993 127 S CB -0.671 62.693 63.200 0.273 0.000 0.859 127 S HN 0.325 nan 8.310 nan 0.000 0.453 128 L N 2.032 123.343 121.223 0.145 0.000 2.109 128 L HA 0.007 4.353 4.340 0.009 0.000 0.207 128 L C 3.067 180.002 176.870 0.108 0.000 1.086 128 L CA 1.328 56.240 54.840 0.120 0.000 0.760 128 L CB -0.605 41.523 42.059 0.115 0.000 0.910 128 L HN 0.590 nan 8.230 nan 0.000 0.437 129 S N -0.981 114.777 115.700 0.097 0.000 2.458 129 S HA 0.085 4.561 4.470 0.009 0.000 0.223 129 S C 1.554 176.203 174.600 0.081 0.000 1.019 129 S CA 0.245 58.494 58.200 0.082 0.000 0.937 129 S CB 0.072 63.303 63.200 0.051 0.000 0.788 129 S HN 0.372 nan 8.310 nan 0.000 0.511 130 L N -0.001 121.274 121.223 0.086 0.000 3.039 130 L HA 0.460 4.806 4.340 0.009 0.000 0.269 130 L C 1.440 178.348 176.870 0.063 0.000 1.169 130 L CA 0.234 55.118 54.840 0.073 0.000 0.986 130 L CB 0.551 42.654 42.059 0.073 0.000 1.377 130 L HN 0.499 nan 8.230 nan 0.000 0.575 131 G N 0.689 109.538 108.800 0.082 0.000 2.143 131 G HA2 -0.219 3.746 3.960 0.009 0.000 0.249 131 G HA3 -0.219 3.746 3.960 0.009 0.000 0.249 131 G C 0.191 175.098 174.900 0.011 0.000 0.981 131 G CA -0.084 45.063 45.100 0.078 0.000 0.665 131 G HN 0.103 nan 8.290 nan 0.000 0.528 132 K N 0.384 120.781 120.400 -0.004 0.000 2.258 132 K HA 0.282 4.608 4.320 0.009 0.000 0.264 132 K C 0.313 176.802 176.600 -0.184 0.000 1.007 132 K CA -0.252 55.922 56.287 -0.189 0.000 0.941 132 K CB 0.180 32.724 32.500 0.074 0.000 0.966 132 K HN 0.587 nan 8.250 nan 0.000 0.480 133 H N 1.526 120.359 119.070 -0.396 0.000 2.745 133 H HA 0.221 4.784 4.556 0.011 0.000 0.235 133 H C -0.849 174.137 175.328 -0.570 0.000 1.815 133 H CA -0.395 55.430 56.048 -0.372 0.000 1.321 133 H CB -0.468 29.110 29.762 -0.307 0.000 1.716 133 H HN 0.178 nan 8.280 nan 0.000 0.546 134 F N 2.487 122.539 119.950 0.171 0.000 2.551 134 F HA 0.353 4.885 4.527 0.009 0.000 0.316 134 F C -2.191 173.725 175.800 0.194 0.000 1.089 134 F CA -2.906 55.185 58.000 0.152 0.000 0.915 134 F CB 1.809 40.935 39.000 0.210 0.000 1.186 134 F HN 0.225 nan 8.300 nan 0.000 0.456 135 P HA 0.562 nan 4.420 nan 0.000 0.280 135 P C -0.921 176.656 177.300 0.461 0.000 1.272 135 P CA -0.355 62.972 63.100 0.379 0.000 0.819 135 P CB 2.018 33.922 31.700 0.341 0.000 1.122 136 I N -2.782 117.982 120.570 0.323 0.000 3.067 136 I HA 0.704 4.880 4.170 0.009 0.000 0.312 136 I C -0.880 175.190 176.117 -0.077 0.000 1.073 136 I CA -1.400 60.036 61.300 0.226 0.000 1.016 136 I CB 2.162 40.260 38.000 0.163 0.000 1.227 136 I HN 0.101 nan 8.210 nan 0.000 0.456 137 L N 3.527 124.601 121.223 -0.249 0.000 2.400 137 L HA 0.352 4.698 4.340 0.009 0.000 0.261 137 L C -0.941 175.760 176.870 -0.282 0.000 1.554 137 L CA -0.035 54.492 54.840 -0.522 0.000 0.774 137 L CB 0.135 41.354 42.059 -1.400 0.000 0.964 137 L HN 0.894 nan 8.230 nan 0.000 0.524 138 D N -0.447 119.869 120.400 -0.139 0.000 2.511 138 D HA 0.361 5.006 4.640 0.009 0.000 0.276 138 D C 1.263 177.509 176.300 -0.091 0.000 1.220 138 D CA 0.075 54.022 54.000 -0.087 0.000 1.077 138 D CB 0.382 41.154 40.800 -0.048 0.000 1.126 138 D HN 0.133 nan 8.370 nan 0.000 0.583 139 G N -0.818 107.945 108.800 -0.062 0.000 2.422 139 G HA2 -0.243 3.722 3.960 0.009 0.000 0.218 139 G HA3 -0.243 3.722 3.960 0.009 0.000 0.218 139 G C 1.292 176.169 174.900 -0.039 0.000 1.140 139 G CA 0.296 45.367 45.100 -0.047 0.000 0.775 139 G HN 0.436 nan 8.290 nan 0.000 0.545 140 N N 0.563 119.239 118.700 -0.040 0.000 2.084 140 N HA -0.109 4.636 4.740 0.009 0.000 0.190 140 N C 2.387 177.872 175.510 -0.041 0.000 1.030 140 N CA 1.331 54.359 53.050 -0.037 0.000 0.849 140 N CB -0.518 37.948 38.487 -0.035 0.000 1.012 140 N HN 0.183 nan 8.380 nan 0.000 0.423 141 V N 1.926 121.808 119.914 -0.054 0.000 2.343 141 V HA -0.198 3.927 4.120 0.009 0.000 0.247 141 V C 2.219 178.280 176.094 -0.054 0.000 1.051 141 V CA 1.479 63.747 62.300 -0.054 0.000 1.036 141 V CB -0.427 31.351 31.823 -0.075 0.000 0.654 141 V HN 0.292 nan 8.190 nan 0.000 0.451 142 K N -0.184 120.165 120.400 -0.085 0.000 2.063 142 K HA -0.242 4.084 4.320 0.009 0.000 0.208 142 K C 2.400 178.995 176.600 -0.008 0.000 1.048 142 K CA 1.809 58.051 56.287 -0.075 0.000 0.928 142 K CB -0.261 32.186 32.500 -0.089 0.000 0.713 142 K HN 0.309 nan 8.250 nan 0.000 0.442 143 R N 0.784 121.287 120.500 0.006 0.000 2.066 143 R HA -0.117 4.229 4.340 0.009 0.000 0.232 143 R C 2.170 178.499 176.300 0.048 0.000 1.131 143 R CA 1.242 57.366 56.100 0.041 0.000 0.955 143 R CB -0.178 30.138 30.300 0.026 0.000 0.851 143 R HN -0.023 nan 8.270 nan 0.000 0.432 144 V N 1.339 121.269 119.914 0.026 0.000 2.261 144 V HA -0.269 3.857 4.120 0.009 0.000 0.246 144 V C 2.360 178.522 176.094 0.114 0.000 1.047 144 V CA 1.819 64.145 62.300 0.045 0.000 1.015 144 V CB -0.437 31.402 31.823 0.027 0.000 0.642 144 V HN 0.341 nan 8.190 nan 0.000 0.446 145 L N 0.029 121.325 121.223 0.121 0.000 2.056 145 L HA -0.130 4.216 4.340 0.009 0.000 0.207 145 L C 2.723 179.676 176.870 0.138 0.000 1.078 145 L CA 1.564 56.506 54.840 0.169 0.000 0.749 145 L CB -0.819 41.277 42.059 0.062 0.000 0.901 145 L HN 0.359 nan 8.230 nan 0.000 0.433 146 A N 0.044 122.908 122.820 0.073 0.000 1.930 146 A HA -0.182 4.144 4.320 0.009 0.000 0.217 146 A C 2.385 179.946 177.584 -0.039 0.000 1.175 146 A CA 1.381 53.450 52.037 0.054 0.000 0.627 146 A CB -0.384 18.686 19.000 0.116 0.000 0.815 146 A HN 0.314 nan 8.150 nan 0.000 0.443 147 R N -1.323 119.194 120.500 0.029 0.000 2.057 147 R HA -0.078 4.267 4.340 0.009 0.000 0.229 147 R C 2.283 178.508 176.300 -0.125 0.000 1.136 147 R CA 1.459 57.555 56.100 -0.008 0.000 0.952 147 R CB -0.765 29.612 30.300 0.128 0.000 0.848 147 R HN 0.556 nan 8.270 nan 0.000 0.430 148 C N -0.436 118.822 119.300 -0.071 0.000 2.413 148 C HA -0.129 4.337 4.460 0.009 0.000 0.276 148 C C 1.898 176.665 174.990 -0.372 0.000 1.248 148 C CA 0.722 59.626 59.018 -0.190 0.000 1.742 148 C CB -0.628 27.051 27.740 -0.102 0.000 2.017 148 C HN 0.469 nan 8.230 nan 0.000 0.481 149 Y N -0.104 120.140 120.300 -0.092 0.000 2.485 149 Y HA 0.456 5.013 4.550 0.013 0.000 0.260 149 Y C 1.389 177.154 175.900 -0.225 0.000 1.173 149 Y CA 0.543 58.572 58.100 -0.117 0.000 1.252 149 Y CB -0.487 37.921 38.460 -0.087 0.000 1.123 149 Y HN 0.229 nan 8.280 nan 0.000 0.524 150 A N 0.079 122.668 122.820 -0.386 0.000 2.667 150 A HA -0.178 4.148 4.320 0.009 0.000 0.298 150 A C -0.292 177.076 177.584 -0.360 0.000 1.483 150 A CA 0.531 52.058 52.037 -0.850 0.000 0.738 150 A CB -2.288 16.430 19.000 -0.470 0.000 1.067 150 A HN 0.091 nan 8.150 nan 0.000 0.451 151 V N 2.553 122.361 119.914 -0.177 0.000 2.322 151 V HA 0.400 4.526 4.120 0.009 0.000 0.258 151 V C 1.186 177.441 176.094 0.269 0.000 1.074 151 V CA 0.262 62.601 62.300 0.064 0.000 0.909 151 V CB 0.388 32.239 31.823 0.045 0.000 1.090 151 V HN 1.111 nan 8.190 nan 0.000 0.486 152 S N 3.702 119.605 115.700 0.338 0.000 2.661 152 S HA 0.834 5.309 4.470 0.009 0.000 0.265 152 S C 0.443 175.148 174.600 0.174 0.000 1.225 152 S CA 0.120 58.496 58.200 0.294 0.000 0.986 152 S CB 1.412 64.748 63.200 0.227 0.000 1.008 152 S HN 2.041 nan 8.310 nan 0.000 0.565 153 G N -0.946 107.943 108.800 0.147 0.000 2.675 153 G HA2 -0.083 3.883 3.960 0.009 0.000 0.686 153 G HA3 -0.083 3.883 3.960 0.009 0.000 0.686 153 G C -0.962 174.067 174.900 0.214 0.000 1.215 153 G CA -0.455 44.738 45.100 0.155 0.000 0.777 153 G HN 1.246 nan 8.290 nan 0.000 0.638 154 W N 4.080 125.397 121.300 0.028 0.000 2.356 154 W HA 0.610 5.276 4.660 0.009 0.000 0.311 154 W C -1.639 174.896 176.519 0.026 0.000 1.328 154 W CA -2.209 55.151 57.345 0.024 0.000 1.251 154 W CB 1.095 30.566 29.460 0.018 0.000 1.280 154 W HN 0.392 nan 8.180 nan 0.000 0.524 155 P HA -0.043 nan 4.420 nan 0.000 0.236 155 P C 1.466 178.327 177.300 -0.731 0.000 1.172 155 P CA 1.424 64.290 63.100 -0.390 0.000 0.759 155 P CB 0.117 31.670 31.700 -0.245 0.000 0.843 156 G N -0.812 106.970 108.800 -1.697 0.000 2.679 156 G HA2 -0.103 3.862 3.960 0.009 0.000 0.212 156 G HA3 -0.103 3.862 3.960 0.009 0.000 0.212 156 G C 0.475 174.835 174.900 -0.899 0.000 1.137 156 G CA 0.150 44.117 45.100 -1.888 0.000 0.787 156 G HN 0.255 nan 8.290 nan 0.000 0.534 157 K N -0.066 120.069 120.400 -0.442 0.000 2.183 157 K HA 0.380 4.705 4.320 0.009 0.000 0.274 157 K C 0.948 177.496 176.600 -0.088 0.000 1.009 157 K CA -0.575 55.654 56.287 -0.097 0.000 0.888 157 K CB 1.873 34.407 32.500 0.057 0.000 1.078 157 K HN -0.123 nan 8.250 nan 0.000 0.459 158 K N 2.826 123.202 120.400 -0.039 0.000 2.074 158 K HA -0.235 4.091 4.320 0.009 0.000 0.209 158 K C 1.298 177.900 176.600 0.004 0.000 1.048 158 K CA 2.043 58.321 56.287 -0.016 0.000 0.926 158 K CB 0.118 32.619 32.500 0.001 0.000 0.713 158 K HN 0.746 nan 8.250 nan 0.000 0.444 159 E N -0.380 119.826 120.200 0.011 0.000 2.110 159 E HA -0.158 4.197 4.350 0.009 0.000 0.193 159 E C 1.795 178.406 176.600 0.017 0.000 0.988 159 E CA 1.534 57.945 56.400 0.019 0.000 0.804 159 E CB -0.352 29.363 29.700 0.024 0.000 0.745 159 E HN 0.098 nan 8.360 nan 0.000 0.458 160 V N 1.814 121.732 119.914 0.006 0.000 2.323 160 V HA -0.246 3.879 4.120 0.009 0.000 0.244 160 V C 2.534 178.616 176.094 -0.021 0.000 1.041 160 V CA 2.133 64.431 62.300 -0.002 0.000 1.025 160 V CB -0.699 31.123 31.823 -0.002 0.000 0.656 160 V HN 0.327 nan 8.190 nan 0.000 0.451 161 E N 0.698 120.876 120.200 -0.037 0.000 2.097 161 E HA -0.294 4.062 4.350 0.009 0.000 0.196 161 E C 2.003 178.671 176.600 0.113 0.000 1.000 161 E CA 2.110 58.507 56.400 -0.005 0.000 0.804 161 E CB -0.210 29.499 29.700 0.015 0.000 0.740 161 E HN 0.753 nan 8.360 nan 0.000 0.454 162 N N 0.010 118.780 118.700 0.117 0.000 2.188 162 N HA -0.165 4.580 4.740 0.009 0.000 0.184 162 N C 1.891 177.465 175.510 0.107 0.000 1.018 162 N CA 0.945 54.083 53.050 0.148 0.000 0.858 162 N CB -0.066 38.466 38.487 0.075 0.000 0.989 162 N HN 0.073 nan 8.380 nan 0.000 0.426 163 K N 1.485 121.911 120.400 0.045 0.000 2.026 163 K HA -0.113 4.213 4.320 0.009 0.000 0.208 163 K C 1.869 178.460 176.600 -0.016 0.000 1.048 163 K CA 0.989 57.280 56.287 0.007 0.000 0.929 163 K CB -0.064 32.434 32.500 -0.003 0.000 0.713 163 K HN 0.116 nan 8.250 nan 0.000 0.439 164 L N -0.657 120.545 121.223 -0.036 0.000 2.046 164 L HA -0.169 4.176 4.340 0.009 0.000 0.208 164 L C 2.302 179.109 176.870 -0.106 0.000 1.077 164 L CA 1.420 56.194 54.840 -0.111 0.000 0.747 164 L CB -0.462 41.489 42.059 -0.178 0.000 0.896 164 L HN 0.358 nan 8.230 nan 0.000 0.432 165 W N -0.538 120.735 121.300 -0.044 0.000 2.358 165 W HA -0.237 4.429 4.660 0.010 0.000 0.303 165 W C 3.116 179.601 176.519 -0.057 0.000 1.208 165 W CA 1.443 58.766 57.345 -0.036 0.000 1.274 165 W CB -0.313 29.130 29.460 -0.028 0.000 1.138 165 W HN 0.077 nan 8.180 nan 0.000 0.515 166 S N 0.302 116.097 115.700 0.158 0.000 2.368 166 S HA -0.174 4.302 4.470 0.009 0.000 0.224 166 S C 1.824 176.396 174.600 -0.046 0.000 1.029 166 S CA 1.366 59.592 58.200 0.043 0.000 0.988 166 S CB -0.466 62.734 63.200 0.000 0.000 0.838 166 S HN 0.207 nan 8.310 nan 0.000 0.462 167 L N 0.906 122.063 121.223 -0.111 0.000 2.042 167 L HA -0.086 4.260 4.340 0.009 0.000 0.210 167 L C 2.919 179.665 176.870 -0.207 0.000 1.076 167 L CA 1.577 56.269 54.840 -0.247 0.000 0.749 167 L CB -0.734 41.120 42.059 -0.342 0.000 0.893 167 L HN 0.369 nan 8.230 nan 0.000 0.432 168 S N -0.501 115.140 115.700 -0.098 0.000 2.356 168 S HA -0.268 4.208 4.470 0.009 0.000 0.223 168 S C 1.979 176.586 174.600 0.013 0.000 1.032 168 S CA 1.761 59.942 58.200 -0.032 0.000 1.005 168 S CB -0.165 63.029 63.200 -0.011 0.000 0.867 168 S HN 0.460 nan 8.310 nan 0.000 0.449 169 E N 0.203 120.439 120.200 0.059 0.000 2.085 169 E HA -0.240 4.115 4.350 0.009 0.000 0.194 169 E C 2.230 178.788 176.600 -0.070 0.000 0.994 169 E CA 1.459 57.878 56.400 0.031 0.000 0.801 169 E CB -0.215 29.513 29.700 0.047 0.000 0.743 169 E HN 0.642 nan 8.360 nan 0.000 0.453 170 Q N -0.216 119.516 119.800 -0.112 0.000 2.084 170 Q HA -0.156 4.189 4.340 0.009 0.000 0.202 170 Q C 2.373 178.255 176.000 -0.197 0.000 0.978 170 Q CA 1.999 57.708 55.803 -0.156 0.000 0.844 170 Q CB 0.014 28.638 28.738 -0.191 0.000 0.898 170 Q HN 0.419 nan 8.270 nan 0.000 0.426 171 V N -3.006 116.756 119.914 -0.254 0.000 3.406 171 V HA 0.076 4.202 4.120 0.009 0.000 0.263 171 V C 0.790 176.607 176.094 -0.460 0.000 1.172 171 V CA 0.232 62.347 62.300 -0.308 0.000 1.140 171 V CB 0.071 31.574 31.823 -0.534 0.000 0.784 171 V HN -0.008 nan 8.190 nan 0.000 0.467 172 T N 5.425 119.743 114.554 -0.394 0.000 2.737 172 T HA 0.401 4.756 4.350 0.009 0.000 0.296 172 T C -2.040 172.385 174.700 -0.458 0.000 0.922 172 T CA -0.363 61.386 62.100 -0.586 0.000 1.079 172 T CB 1.133 69.936 68.868 -0.107 0.000 0.892 172 T HN 0.527 nan 8.240 nan 0.000 0.514 173 P HA 0.437 nan 4.420 nan 0.000 0.280 173 P C 0.316 177.476 177.300 -0.235 0.000 1.272 173 P CA -0.609 62.306 63.100 -0.308 0.000 0.819 173 P CB 1.177 32.719 31.700 -0.263 0.000 1.122 174 A N 1.287 123.932 122.820 -0.291 0.000 1.850 174 A HA 0.076 4.401 4.320 0.009 0.000 0.212 174 A C 0.938 178.396 177.584 -0.209 0.000 1.208 174 A CA 0.823 52.576 52.037 -0.473 0.000 0.609 174 A CB -1.030 17.424 19.000 -0.910 0.000 0.860 174 A HN 0.396 nan 8.150 nan 0.000 0.448 175 V N 0.876 120.701 119.914 -0.149 0.000 2.493 175 V HA 0.400 4.525 4.120 0.009 0.000 0.292 175 V C 1.497 177.592 176.094 0.003 0.000 1.016 175 V CA 1.174 63.451 62.300 -0.039 0.000 1.097 175 V CB -0.277 31.527 31.823 -0.032 0.000 0.947 175 V HN 1.262 nan 8.190 nan 0.000 0.479 176 G N 3.699 112.530 108.800 0.052 0.000 2.143 176 G HA2 -0.241 3.725 3.960 0.009 0.000 0.248 176 G HA3 -0.241 3.725 3.960 0.009 0.000 0.248 176 G C 0.709 175.675 174.900 0.111 0.000 0.991 176 G CA 0.418 45.569 45.100 0.084 0.000 0.689 176 G HN 0.885 nan 8.290 nan 0.000 0.522 177 V N 1.174 121.152 119.914 0.106 0.000 2.380 177 V HA -0.204 3.922 4.120 0.009 0.000 0.251 177 V C 2.924 179.120 176.094 0.170 0.000 1.063 177 V CA 3.156 65.545 62.300 0.149 0.000 1.055 177 V CB 0.003 31.922 31.823 0.161 0.000 0.657 177 V HN 0.762 nan 8.190 nan 0.000 0.455 178 E N 0.515 120.789 120.200 0.123 0.000 2.072 178 E HA -0.274 4.082 4.350 0.009 0.000 0.191 178 E C 2.190 178.789 176.600 -0.001 0.000 0.985 178 E CA 1.592 58.045 56.400 0.088 0.000 0.801 178 E CB -0.671 29.084 29.700 0.091 0.000 0.750 178 E HN 0.631 nan 8.360 nan 0.000 0.452 179 R N -0.502 119.977 120.500 -0.036 0.000 2.075 179 R HA -0.008 4.337 4.340 0.009 0.000 0.232 179 R C 2.461 178.536 176.300 -0.375 0.000 1.126 179 R CA 1.463 57.370 56.100 -0.322 0.000 0.963 179 R CB -0.561 29.697 30.300 -0.070 0.000 0.858 179 R HN 0.195 nan 8.270 nan 0.000 0.435 180 F N 2.269 122.127 119.950 -0.154 0.000 2.102 180 F HA -0.194 4.336 4.527 0.006 0.000 0.298 180 F C 1.808 177.586 175.800 -0.037 0.000 1.105 180 F CA 1.552 59.522 58.000 -0.049 0.000 1.239 180 F CB -0.136 38.888 39.000 0.039 0.000 0.991 180 F HN -0.058 nan 8.300 nan 0.000 0.474 181 N N 0.289 119.053 118.700 0.107 0.000 2.142 181 N HA -0.189 4.557 4.740 0.009 0.000 0.186 181 N C 1.784 177.255 175.510 -0.065 0.000 1.023 181 N CA 1.293 54.373 53.050 0.050 0.000 0.852 181 N CB -0.664 37.923 38.487 0.165 0.000 0.998 181 N HN 0.372 nan 8.380 nan 0.000 0.424 182 Q N 0.941 120.678 119.800 -0.104 0.000 2.084 182 Q HA 0.064 4.410 4.340 0.009 0.000 0.202 182 Q C 1.821 177.787 176.000 -0.057 0.000 0.978 182 Q CA 1.767 57.529 55.803 -0.068 0.000 0.844 182 Q CB -0.509 28.193 28.738 -0.060 0.000 0.898 182 Q HN 0.332 nan 8.270 nan 0.000 0.426 183 A N 0.091 122.776 122.820 -0.225 0.000 1.908 183 A HA -0.191 4.134 4.320 0.009 0.000 0.218 183 A C 2.022 179.569 177.584 -0.061 0.000 1.181 183 A CA 1.835 53.913 52.037 0.067 0.000 0.627 183 A CB -0.562 18.465 19.000 0.044 0.000 0.818 183 A HN 0.445 nan 8.150 nan 0.000 0.445 184 M N -0.997 118.439 119.600 -0.273 0.000 2.117 184 M HA -0.103 4.382 4.480 0.009 0.000 0.262 184 M C 2.304 178.538 176.300 -0.110 0.000 1.065 184 M CA 1.475 56.628 55.300 -0.245 0.000 1.114 184 M CB -1.140 31.288 32.600 -0.287 0.000 1.361 184 M HN 0.475 nan 8.290 nan 0.000 0.408 185 M N -0.248 119.322 119.600 -0.052 0.000 2.132 185 M HA -0.210 4.276 4.480 0.009 0.000 0.263 185 M C 1.547 177.865 176.300 0.031 0.000 1.065 185 M CA 1.391 56.689 55.300 -0.003 0.000 1.122 185 M CB -0.717 31.898 32.600 0.026 0.000 1.365 185 M HN 0.152 nan 8.290 nan 0.000 0.411 186 D N 0.882 121.341 120.400 0.099 0.000 2.104 186 D HA -0.131 4.514 4.640 0.009 0.000 0.194 186 D C 2.078 178.414 176.300 0.061 0.000 0.994 186 D CA 1.271 55.374 54.000 0.172 0.000 0.830 186 D CB -0.434 40.616 40.800 0.416 0.000 0.959 186 D HN 0.317 nan 8.370 nan 0.000 0.452 187 L N 0.353 121.520 121.223 -0.093 0.000 2.017 187 L HA -0.093 4.252 4.340 0.009 0.000 0.208 187 L C 2.556 179.331 176.870 -0.159 0.000 1.073 187 L CA 1.556 56.234 54.840 -0.269 0.000 0.745 187 L CB -0.743 41.062 42.059 -0.423 0.000 0.894 187 L HN 0.111 nan 8.230 nan 0.000 0.432 188 G N -0.978 107.759 108.800 -0.105 0.000 2.471 188 G HA2 -0.117 3.848 3.960 0.009 0.000 0.219 188 G HA3 -0.117 3.848 3.960 0.009 0.000 0.219 188 G C 1.678 176.549 174.900 -0.047 0.000 1.125 188 G CA 0.710 45.767 45.100 -0.072 0.000 0.775 188 G HN 0.467 nan 8.290 nan 0.000 0.548 189 A N 0.075 122.880 122.820 -0.025 0.000 1.970 189 A HA 0.339 4.664 4.320 0.009 0.000 0.216 189 A C 2.252 179.831 177.584 -0.009 0.000 1.170 189 A CA 1.252 53.285 52.037 -0.007 0.000 0.645 189 A CB -0.062 18.950 19.000 0.020 0.000 0.816 189 A HN 0.371 nan 8.150 nan 0.000 0.447 190 M N -2.255 117.339 119.600 -0.010 0.000 2.393 190 M HA 0.361 4.847 4.480 0.009 0.000 0.270 190 M C 1.283 177.557 176.300 -0.043 0.000 1.127 190 M CA 0.436 55.734 55.300 -0.004 0.000 1.104 190 M CB 0.569 33.200 32.600 0.051 0.000 1.523 190 M HN 0.303 nan 8.290 nan 0.000 0.546 191 I N -1.297 119.218 120.570 -0.091 0.000 3.518 191 I HA 0.031 4.206 4.170 0.009 0.000 0.260 191 I C 0.893 176.909 176.117 -0.168 0.000 1.148 191 I CA 0.171 61.383 61.300 -0.146 0.000 1.440 191 I CB 0.789 38.661 38.000 -0.215 0.000 1.485 191 I HN 0.114 nan 8.210 nan 0.000 0.456 192 C N 3.853 123.053 119.300 -0.166 0.000 2.861 192 C HA 0.297 4.763 4.460 0.009 0.000 0.542 192 C C 1.278 176.208 174.990 -0.101 0.000 1.074 192 C CA -0.587 58.343 59.018 -0.147 0.000 1.232 192 C CB -2.290 25.372 27.740 -0.131 0.000 1.433 192 C HN 0.389 nan 8.230 nan 0.000 0.606 193 T N 0.494 114.982 114.554 -0.110 0.000 2.849 193 T HA 0.275 4.630 4.350 0.009 0.000 0.284 193 T C 1.361 176.035 174.700 -0.044 0.000 1.004 193 T CA -0.499 61.559 62.100 -0.070 0.000 1.021 193 T CB 0.814 69.639 68.868 -0.071 0.000 1.013 193 T HN 0.651 nan 8.240 nan 0.000 0.527 194 R N 0.758 121.251 120.500 -0.011 0.000 2.096 194 R HA -0.040 4.305 4.340 0.009 0.000 0.240 194 R C 1.164 177.489 176.300 0.041 0.000 1.139 194 R CA 1.622 57.736 56.100 0.024 0.000 0.952 194 R CB -0.415 29.901 30.300 0.026 0.000 0.854 194 R HN 0.832 nan 8.270 nan 0.000 0.436 195 S N 0.276 115.985 115.700 0.015 0.000 2.509 195 S HA 0.323 4.799 4.470 0.009 0.000 0.297 195 S C -0.529 174.044 174.600 -0.046 0.000 1.118 195 S CA -0.984 57.236 58.200 0.032 0.000 1.074 195 S CB 1.912 65.134 63.200 0.037 0.000 1.038 195 S HN 0.201 nan 8.310 nan 0.000 0.498 196 K N 1.038 121.403 120.400 -0.059 0.000 3.689 196 K HA -0.107 4.219 4.320 0.009 0.000 0.276 196 K C -2.374 174.010 176.600 -0.359 0.000 0.932 196 K CA 0.387 56.552 56.287 -0.203 0.000 0.758 196 K CB -1.669 30.788 32.500 -0.072 0.000 1.500 196 K HN 0.639 nan 8.250 nan 0.000 0.448 197 P HA -0.025 nan 4.420 nan 0.000 0.269 197 P C -0.466 176.585 177.300 -0.415 0.000 1.215 197 P CA 0.141 62.976 63.100 -0.442 0.000 0.780 197 P CB 0.540 31.953 31.700 -0.479 0.000 0.898 198 K N 1.407 121.641 120.400 -0.277 0.000 2.751 198 K HA 0.151 4.477 4.320 0.009 0.000 0.252 198 K C 0.840 177.308 176.600 -0.220 0.000 1.277 198 K CA -0.339 55.816 56.287 -0.220 0.000 1.226 198 K CB -0.866 31.541 32.500 -0.156 0.000 1.658 198 K HN 0.408 nan 8.250 nan 0.000 0.303 199 C N 0.005 119.152 119.300 -0.255 0.000 2.411 199 C HA -0.121 4.344 4.460 0.009 0.000 0.279 199 C C 2.381 177.279 174.990 -0.154 0.000 1.288 199 C CA 0.882 59.776 59.018 -0.207 0.000 1.764 199 C CB -0.545 27.082 27.740 -0.188 0.000 1.974 199 C HN 0.634 nan 8.230 nan 0.000 0.498 200 S N 0.845 116.468 115.700 -0.129 0.000 2.442 200 S HA -0.010 4.466 4.470 0.009 0.000 0.236 200 S C 1.406 175.946 174.600 -0.101 0.000 1.007 200 S CA 0.983 59.127 58.200 -0.094 0.000 0.965 200 S CB -0.262 62.896 63.200 -0.071 0.000 0.773 200 S HN 0.629 nan 8.310 nan 0.000 0.504 201 L N 0.299 121.445 121.223 -0.129 0.000 2.592 201 L HA 0.228 4.574 4.340 0.009 0.000 0.227 201 L C 0.655 177.407 176.870 -0.195 0.000 1.127 201 L CA -0.314 54.443 54.840 -0.139 0.000 0.884 201 L CB 0.207 42.191 42.059 -0.126 0.000 1.065 201 L HN 0.303 nan 8.230 nan 0.000 0.457 202 C N 1.545 120.708 119.300 -0.228 0.000 2.319 202 C HA 0.373 4.839 4.460 0.009 0.000 0.335 202 C C -0.800 174.008 174.990 -0.303 0.000 1.274 202 C CA -1.601 57.212 59.018 -0.341 0.000 1.806 202 C CB 0.923 28.486 27.740 -0.296 0.000 2.329 202 C HN 0.116 nan 8.230 nan 0.000 0.524 203 P HA -0.016 nan 4.420 nan 0.000 0.237 203 P C 0.782 177.942 177.300 -0.234 0.000 1.178 203 P CA 1.124 64.088 63.100 -0.228 0.000 0.766 203 P CB 0.070 31.658 31.700 -0.188 0.000 0.876 204 L N 0.079 121.120 121.223 -0.303 0.000 2.607 204 L HA 0.087 4.433 4.340 0.009 0.000 0.228 204 L C 2.720 179.481 176.870 -0.181 0.000 1.123 204 L CA 0.110 54.780 54.840 -0.284 0.000 0.890 204 L CB -0.734 41.102 42.059 -0.371 0.000 1.103 204 L HN -0.001 nan 8.230 nan 0.000 0.468 205 Q N 1.002 120.712 119.800 -0.150 0.000 2.226 205 Q HA -0.206 4.139 4.340 0.009 0.000 0.204 205 Q C 1.390 177.349 176.000 -0.069 0.000 0.975 205 Q CA 1.806 57.547 55.803 -0.102 0.000 0.866 205 Q CB -0.504 28.177 28.738 -0.094 0.000 0.915 205 Q HN 0.575 nan 8.270 nan 0.000 0.440 206 N N 0.626 119.287 118.700 -0.066 0.000 2.494 206 N HA -0.021 4.724 4.740 0.009 0.000 0.182 206 N C 1.235 176.719 175.510 -0.043 0.000 1.076 206 N CA 1.271 54.297 53.050 -0.042 0.000 0.908 206 N CB -0.033 38.437 38.487 -0.029 0.000 0.967 206 N HN 0.354 nan 8.380 nan 0.000 0.449 207 G N -1.126 107.634 108.800 -0.066 0.000 3.443 207 G HA2 0.057 4.022 3.960 0.009 0.000 0.252 207 G HA3 0.057 4.022 3.960 0.009 0.000 0.252 207 G C -0.303 174.532 174.900 -0.107 0.000 1.015 207 G CA -0.173 44.885 45.100 -0.070 0.000 0.891 207 G HN 0.402 nan 8.290 nan 0.000 0.510 208 C N 1.591 120.825 119.300 -0.109 0.000 2.629 208 C HA 0.390 4.856 4.460 0.009 0.000 0.410 208 C C 2.134 177.078 174.990 -0.078 0.000 1.339 208 C CA -0.423 58.522 59.018 -0.121 0.000 1.810 208 C CB -0.911 26.775 27.740 -0.091 0.000 2.549 208 C HN 0.440 nan 8.230 nan 0.000 0.589 209 I N 4.967 125.471 120.570 -0.110 0.000 2.286 209 I HA -0.079 4.097 4.170 0.009 0.000 0.245 209 I C 2.577 178.695 176.117 0.002 0.000 1.104 209 I CA 1.616 62.877 61.300 -0.065 0.000 1.397 209 I CB -0.517 37.420 38.000 -0.105 0.000 1.072 209 I HN 0.873 nan 8.210 nan 0.000 0.417 210 A N 0.962 123.794 122.820 0.020 0.000 1.902 210 A HA -0.184 4.141 4.320 0.009 0.000 0.217 210 A C 2.562 180.283 177.584 0.227 0.000 1.181 210 A CA 1.936 54.086 52.037 0.189 0.000 0.623 210 A CB -0.862 18.318 19.000 0.300 0.000 0.818 210 A HN 0.423 nan 8.150 nan 0.000 0.443 211 A N -0.171 122.757 122.820 0.180 0.000 1.902 211 A HA 0.138 4.463 4.320 0.009 0.000 0.217 211 A C 2.477 180.145 177.584 0.141 0.000 1.181 211 A CA 2.111 54.263 52.037 0.193 0.000 0.623 211 A CB -0.981 18.064 19.000 0.074 0.000 0.818 211 A HN 1.116 nan 8.150 nan 0.000 0.443 212 A N -0.345 122.520 122.820 0.075 0.000 2.019 212 A HA -0.120 4.206 4.320 0.009 0.000 0.219 212 A C 1.672 179.285 177.584 0.049 0.000 1.164 212 A CA 1.504 53.571 52.037 0.048 0.000 0.644 212 A CB -0.345 18.669 19.000 0.022 0.000 0.805 212 A HN 0.580 nan 8.150 nan 0.000 0.449 213 N N -0.612 118.120 118.700 0.053 0.000 2.184 213 N HA 0.031 4.776 4.740 0.009 0.000 0.206 213 N C -0.604 174.881 175.510 -0.041 0.000 1.151 213 N CA 0.241 53.300 53.050 0.016 0.000 0.878 213 N CB -0.033 38.471 38.487 0.029 0.000 1.014 213 N HN 0.562 nan 8.380 nan 0.000 0.512 214 N N 0.484 119.176 118.700 -0.014 0.000 2.716 214 N HA -0.176 4.569 4.740 0.009 0.000 0.250 214 N C -0.248 174.837 175.510 -0.708 0.000 1.033 214 N CA 0.702 53.590 53.050 -0.270 0.000 0.727 214 N CB -0.927 37.432 38.487 -0.213 0.000 0.950 214 N HN 0.263 nan 8.380 nan 0.000 0.541 215 S N -2.084 113.403 115.700 -0.356 0.000 2.651 215 S HA 0.162 4.637 4.470 0.009 0.000 0.246 215 S C 1.170 175.675 174.600 -0.157 0.000 1.039 215 S CA -0.574 57.449 58.200 -0.296 0.000 1.013 215 S CB -0.583 62.593 63.200 -0.041 0.000 0.861 215 S HN 0.588 nan 8.310 nan 0.000 0.485 216 W N 1.149 122.510 121.300 0.102 0.000 2.341 216 W HA 0.084 4.747 4.660 0.004 0.000 0.283 216 W C 1.798 178.347 176.519 0.049 0.000 1.215 216 W CA 0.782 58.199 57.345 0.121 0.000 1.211 216 W CB -0.920 28.578 29.460 0.064 0.000 1.131 216 W HN 0.364 nan 8.180 nan 0.000 0.552 217 A N 1.172 123.869 122.820 -0.206 0.000 2.121 217 A HA -0.013 4.312 4.320 0.009 0.000 0.218 217 A C 1.976 179.465 177.584 -0.158 0.000 1.154 217 A CA 1.259 53.242 52.037 -0.090 0.000 0.679 217 A CB -0.790 18.104 19.000 -0.178 0.000 0.795 217 A HN 0.506 nan 8.150 nan 0.000 0.458 218 L N -1.826 119.183 121.223 -0.356 0.000 2.492 218 L HA 0.075 4.420 4.340 0.009 0.000 0.223 218 L C -0.383 176.126 176.870 -0.602 0.000 1.132 218 L CA 0.222 54.697 54.840 -0.609 0.000 0.850 218 L CB -0.185 41.234 42.059 -1.066 0.000 0.966 218 L HN 0.419 nan 8.230 nan 0.000 0.454 219 Y N -1.336 119.001 120.300 0.060 0.000 2.421 219 Y HA 0.454 5.011 4.550 0.012 0.000 0.339 219 Y C -2.363 173.587 175.900 0.084 0.000 0.996 219 Y CA -3.536 54.608 58.100 0.074 0.000 1.046 219 Y CB 0.679 39.185 38.460 0.077 0.000 1.226 219 Y HN -0.216 nan 8.280 nan 0.000 0.445 220 P HA 0.134 nan 4.420 nan 0.000 0.271 220 P C 0.359 177.754 177.300 0.159 0.000 1.244 220 P CA -0.247 62.973 63.100 0.199 0.000 0.793 220 P CB 0.693 32.474 31.700 0.135 0.000 0.984 221 G N 0.687 109.587 108.800 0.168 0.000 2.544 221 G HA2 0.183 4.148 3.960 0.009 0.000 0.242 221 G HA3 0.183 4.148 3.960 0.009 0.000 0.242 221 G C -0.377 174.644 174.900 0.201 0.000 1.247 221 G CA -0.475 44.709 45.100 0.140 0.000 0.840 221 G HN 0.337 nan 8.290 nan 0.000 0.578 222 K N 0.231 120.687 120.400 0.094 0.000 2.090 222 K HA 0.241 4.566 4.320 0.009 0.000 0.249 222 K C 0.298 176.780 176.600 -0.198 0.000 0.995 222 K CA -0.713 55.588 56.287 0.024 0.000 0.914 222 K CB 1.385 33.863 32.500 -0.037 0.000 1.057 222 K HN 0.481 nan 8.250 nan 0.000 0.462 223 K N 2.301 122.340 120.400 -0.601 0.000 2.412 223 K HA 0.077 4.403 4.320 0.009 0.000 0.281 223 K C -2.034 174.254 176.600 -0.520 0.000 1.027 223 K CA -1.089 54.530 56.287 -1.114 0.000 0.989 223 K CB 0.184 31.917 32.500 -1.278 0.000 0.935 223 K HN 0.255 nan 8.250 nan 0.000 0.475 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 62.977 63.100 -0.205 0.000 0.800 224 P CB 0.000 31.623 31.700 -0.128 0.000 0.726