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 1kg4_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 VARVLARCYA 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 0.000 176.449 176.300 0.248 0.000 1.140 1 M CA 0.000 55.386 55.300 0.143 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 Q N 2.729 122.626 119.800 0.162 0.000 2.315 2 Q HA 0.269 4.616 4.340 0.011 0.000 0.289 2 Q C 0.745 176.845 176.000 0.168 0.000 1.044 2 Q CA 1.072 56.954 55.803 0.133 0.000 0.920 2 Q CB 1.413 30.201 28.738 0.084 0.000 1.214 2 Q HN 0.835 nan 8.270 nan 0.000 0.392 3 A N 3.084 125.968 122.820 0.106 0.000 1.972 3 A HA -0.202 4.125 4.320 0.011 0.000 0.219 3 A C 2.061 179.709 177.584 0.108 0.000 1.169 3 A CA 1.862 53.952 52.037 0.088 0.000 0.635 3 A CB -0.715 18.260 19.000 -0.042 0.000 0.810 3 A HN 0.928 nan 8.150 nan 0.000 0.446 4 S N -0.659 115.081 115.700 0.067 0.000 2.402 4 S HA -0.239 4.237 4.470 0.011 0.000 0.229 4 S C 2.030 176.690 174.600 0.100 0.000 1.021 4 S CA 1.327 59.560 58.200 0.056 0.000 0.974 4 S CB -0.427 62.789 63.200 0.025 0.000 0.800 4 S HN 0.710 nan 8.310 nan 0.000 0.484 5 Q N -0.242 119.632 119.800 0.124 0.000 2.123 5 Q HA -0.076 4.270 4.340 0.011 0.000 0.199 5 Q C 1.881 177.984 176.000 0.173 0.000 0.966 5 Q CA 1.123 57.000 55.803 0.123 0.000 0.845 5 Q CB -0.280 28.518 28.738 0.100 0.000 0.907 5 Q HN 0.595 nan 8.270 nan 0.000 0.439 6 F N 1.453 121.457 119.950 0.091 0.000 2.046 6 F HA -0.285 4.247 4.527 0.007 0.000 0.297 6 F C 2.622 178.535 175.800 0.188 0.000 1.123 6 F CA 2.199 60.280 58.000 0.134 0.000 1.199 6 F CB -0.693 38.422 39.000 0.190 0.000 0.972 6 F HN 0.230 nan 8.300 nan 0.000 0.474 7 S N 0.511 116.480 115.700 0.448 0.000 2.368 7 S HA -0.187 4.290 4.470 0.011 0.000 0.225 7 S C 2.244 176.990 174.600 0.244 0.000 1.030 7 S CA 1.031 59.420 58.200 0.316 0.000 0.999 7 S CB -1.357 61.825 63.200 -0.029 0.000 0.844 7 S HN 0.468 nan 8.310 nan 0.000 0.459 8 A N 1.595 124.510 122.820 0.158 0.000 1.898 8 A HA -0.076 4.251 4.320 0.011 0.000 0.216 8 A C 2.370 180.034 177.584 0.134 0.000 1.181 8 A CA 1.421 53.535 52.037 0.128 0.000 0.620 8 A CB -0.774 18.279 19.000 0.089 0.000 0.819 8 A HN 0.664 nan 8.150 nan 0.000 0.442 9 Q N -0.551 119.310 119.800 0.100 0.000 2.119 9 Q HA -0.091 4.255 4.340 0.011 0.000 0.201 9 Q C 2.135 178.203 176.000 0.113 0.000 0.972 9 Q CA 1.502 57.348 55.803 0.073 0.000 0.847 9 Q CB -0.287 28.443 28.738 -0.013 0.000 0.903 9 Q HN 0.498 nan 8.270 nan 0.000 0.433 10 V N 1.129 121.099 119.914 0.093 0.000 2.307 10 V HA -0.243 3.884 4.120 0.011 0.000 0.245 10 V C 2.175 178.462 176.094 0.322 0.000 1.045 10 V CA 1.461 63.844 62.300 0.139 0.000 1.024 10 V CB -0.432 31.423 31.823 0.053 0.000 0.651 10 V HN 0.341 nan 8.190 nan 0.000 0.449 11 L N -0.274 121.142 121.223 0.322 0.000 2.083 11 L HA -0.174 4.172 4.340 0.011 0.000 0.209 11 L C 2.351 179.386 176.870 0.276 0.000 1.083 11 L CA 1.458 56.483 54.840 0.308 0.000 0.752 11 L CB -0.712 41.494 42.059 0.245 0.000 0.899 11 L HN 0.345 nan 8.230 nan 0.000 0.433 12 D N -0.859 119.677 120.400 0.227 0.000 2.144 12 D HA -0.230 4.417 4.640 0.011 0.000 0.199 12 D C 1.695 178.123 176.300 0.213 0.000 0.984 12 D CA 1.019 55.124 54.000 0.176 0.000 0.834 12 D CB -0.215 40.671 40.800 0.144 0.000 0.955 12 D HN 0.414 nan 8.370 nan 0.000 0.465 13 W N 0.563 121.940 121.300 0.128 0.000 2.355 13 W HA -0.274 4.391 4.660 0.009 0.000 0.309 13 W C 2.253 178.896 176.519 0.207 0.000 1.206 13 W CA 1.213 58.669 57.345 0.185 0.000 1.284 13 W CB -0.670 28.854 29.460 0.108 0.000 1.145 13 W HN -0.006 nan 8.180 nan 0.000 0.502 14 Y N 1.752 122.152 120.300 0.168 0.000 2.224 14 Y HA -0.266 4.289 4.550 0.009 0.000 0.289 14 Y C 2.195 177.977 175.900 -0.197 0.000 1.146 14 Y CA 2.492 60.549 58.100 -0.071 0.000 1.182 14 Y CB -0.740 37.811 38.460 0.152 0.000 0.983 14 Y HN -0.105 nan 8.280 nan 0.000 0.524 15 D N 0.072 120.429 120.400 -0.072 0.000 2.149 15 D HA -0.204 4.442 4.640 0.011 0.000 0.198 15 D C 1.987 178.082 176.300 -0.343 0.000 0.990 15 D CA 1.664 55.571 54.000 -0.155 0.000 0.839 15 D CB -0.145 40.633 40.800 -0.037 0.000 0.948 15 D HN 0.413 nan 8.370 nan 0.000 0.460 16 K N -1.181 118.948 120.400 -0.452 0.000 2.276 16 K HA -0.019 4.307 4.320 0.011 0.000 0.198 16 K C 0.871 176.915 176.600 -0.928 0.000 1.052 16 K CA 0.336 56.220 56.287 -0.673 0.000 0.984 16 K CB 0.375 32.422 32.500 -0.756 0.000 0.836 16 K HN 0.107 nan 8.250 nan 0.000 0.490 17 Y N -0.344 119.493 120.300 -0.771 0.000 2.527 17 Y HA 0.332 4.888 4.550 0.009 0.000 0.247 17 Y C 0.863 176.200 175.900 -0.938 0.000 1.138 17 Y CA -0.475 57.114 58.100 -0.852 0.000 1.228 17 Y CB 0.879 38.671 38.460 -1.114 0.000 1.252 17 Y HN -0.016 nan 8.280 nan 0.000 0.531 18 G N 1.032 109.265 108.800 -0.946 0.000 2.539 18 G HA2 0.348 4.314 3.960 0.011 0.000 0.258 18 G HA3 0.348 4.314 3.960 0.011 0.000 0.258 18 G C -0.266 174.318 174.900 -0.527 0.000 1.202 18 G CA -0.734 43.859 45.100 -0.844 0.000 0.851 18 G HN 0.148 nan 8.290 nan 0.000 0.556 19 R N 0.352 120.766 120.500 -0.144 0.000 2.267 19 R HA 0.230 4.576 4.340 0.011 0.000 0.319 19 R C 0.253 176.530 176.300 -0.039 0.000 1.067 19 R CA -0.011 56.042 56.100 -0.078 0.000 0.936 19 R CB 0.993 31.306 30.300 0.022 0.000 1.006 19 R HN 0.550 nan 8.270 nan 0.000 0.452 20 K N 0.231 120.561 120.400 -0.117 0.000 2.477 20 K HA 0.043 4.369 4.320 0.011 0.000 0.208 20 K C 0.673 177.211 176.600 -0.102 0.000 1.117 20 K CA 0.134 56.386 56.287 -0.058 0.000 1.039 20 K CB 1.315 33.760 32.500 -0.090 0.000 0.937 20 K HN 0.550 nan 8.250 nan 0.000 0.570 21 T N -1.376 113.088 114.554 -0.150 0.000 3.174 21 T HA 0.337 4.694 4.350 0.011 0.000 0.269 21 T C 0.379 174.912 174.700 -0.278 0.000 1.017 21 T CA -0.510 61.485 62.100 -0.175 0.000 0.899 21 T CB -0.225 68.558 68.868 -0.141 0.000 1.077 21 T HN -0.082 nan 8.240 nan 0.000 0.552 22 L N 1.561 122.533 121.223 -0.417 0.000 2.461 22 L HA 0.289 4.635 4.340 0.011 0.000 0.272 22 L C -1.209 175.150 176.870 -0.852 0.000 1.197 22 L CA -2.121 52.237 54.840 -0.803 0.000 0.836 22 L CB 0.512 41.830 42.059 -1.235 0.000 1.105 22 L HN -0.058 nan 8.230 nan 0.000 0.477 23 P HA -0.159 nan 4.420 nan 0.000 0.218 23 P C 0.701 177.821 177.300 -0.300 0.000 1.148 23 P CA 1.270 64.124 63.100 -0.409 0.000 0.822 23 P CB -0.049 31.565 31.700 -0.145 0.000 0.784 24 W N -0.426 120.648 121.300 -0.377 0.000 3.434 24 W HA 0.282 4.948 4.660 0.010 0.000 0.297 24 W C 0.921 177.380 176.519 -0.100 0.000 1.295 24 W CA -0.176 56.993 57.345 -0.293 0.000 1.731 24 W CB -1.482 27.651 29.460 -0.546 0.000 1.070 24 W HN 0.033 nan 8.180 nan 0.000 0.726 25 Q N 0.379 120.083 119.800 -0.161 0.000 2.214 25 Q HA 0.140 4.486 4.340 0.011 0.000 0.229 25 Q C -0.050 175.943 176.000 -0.011 0.000 0.835 25 Q CA -0.217 55.560 55.803 -0.042 0.000 0.953 25 Q CB 0.762 29.444 28.738 -0.093 0.000 1.131 25 Q HN 0.114 nan 8.270 nan 0.000 0.501 26 I N 2.221 122.782 120.570 -0.015 0.000 2.321 26 I HA 0.124 4.300 4.170 0.011 0.000 0.291 26 I C -0.324 175.835 176.117 0.069 0.000 0.998 26 I CA -0.791 60.519 61.300 0.017 0.000 1.227 26 I CB 0.916 38.915 38.000 -0.002 0.000 1.368 26 I HN 0.090 nan 8.210 nan 0.000 0.466 27 D N 4.444 124.885 120.400 0.069 0.000 2.697 27 D HA -0.192 4.454 4.640 0.011 0.000 0.238 27 D C 0.275 176.645 176.300 0.118 0.000 1.152 27 D CA 0.672 54.725 54.000 0.088 0.000 0.666 27 D CB -0.531 40.323 40.800 0.090 0.000 1.037 27 D HN 0.569 nan 8.370 nan 0.000 0.423 28 K N 0.439 120.908 120.400 0.114 0.000 2.485 28 K HA 0.243 4.570 4.320 0.011 0.000 0.277 28 K C 1.055 177.733 176.600 0.130 0.000 0.990 28 K CA 0.508 56.875 56.287 0.134 0.000 0.994 28 K CB 0.607 33.178 32.500 0.118 0.000 0.906 28 K HN 0.372 nan 8.250 nan 0.000 0.488 29 T N -0.821 113.820 114.554 0.145 0.000 2.883 29 T HA 0.273 4.630 4.350 0.011 0.000 0.301 29 T C -2.405 172.337 174.700 0.070 0.000 1.158 29 T CA -1.981 60.195 62.100 0.127 0.000 1.007 29 T CB 1.885 70.862 68.868 0.182 0.000 1.186 29 T HN 0.139 nan 8.240 nan 0.000 0.499 30 P HA -0.132 nan 4.420 nan 0.000 0.216 30 P C 1.111 178.170 177.300 -0.402 0.000 1.153 30 P CA 0.954 63.893 63.100 -0.269 0.000 0.858 30 P CB -0.175 31.321 31.700 -0.340 0.000 0.789 31 Y N 1.331 121.466 120.300 -0.276 0.000 2.128 31 Y HA -0.218 4.338 4.550 0.011 0.000 0.284 31 Y C 1.964 178.007 175.900 0.239 0.000 1.154 31 Y CA 1.724 59.854 58.100 0.049 0.000 1.149 31 Y CB -0.774 37.830 38.460 0.239 0.000 0.976 31 Y HN -0.158 nan 8.280 nan 0.000 0.505 32 K N -0.786 119.690 120.400 0.127 0.000 2.097 32 K HA -0.101 4.225 4.320 0.011 0.000 0.205 32 K C 2.030 178.746 176.600 0.194 0.000 1.050 32 K CA 1.475 57.877 56.287 0.193 0.000 0.938 32 K CB -0.301 32.428 32.500 0.382 0.000 0.718 32 K HN 0.195 nan 8.250 nan 0.000 0.442 33 V N 0.175 120.155 119.914 0.110 0.000 2.307 33 V HA -0.221 3.905 4.120 0.011 0.000 0.245 33 V C 1.917 178.013 176.094 0.004 0.000 1.045 33 V CA 1.652 63.978 62.300 0.044 0.000 1.024 33 V CB -0.525 31.328 31.823 0.049 0.000 0.651 33 V HN 0.500 nan 8.190 nan 0.000 0.449 34 W N 0.855 122.044 121.300 -0.185 0.000 2.317 34 W HA -0.262 4.404 4.660 0.010 0.000 0.318 34 W C 2.166 178.630 176.519 -0.092 0.000 1.227 34 W CA 2.092 59.356 57.345 -0.134 0.000 1.269 34 W CB -0.683 28.694 29.460 -0.138 0.000 1.155 34 W HN 0.232 nan 8.180 nan 0.000 0.484 35 L N 1.667 122.697 121.223 -0.322 0.000 2.012 35 L HA -0.202 4.144 4.340 0.011 0.000 0.210 35 L C 2.859 179.506 176.870 -0.371 0.000 1.073 35 L CA 3.123 57.621 54.840 -0.571 0.000 0.748 35 L CB -1.455 40.358 42.059 -0.410 0.000 0.891 35 L HN 0.211 nan 8.230 nan 0.000 0.431 36 S N -1.648 113.888 115.700 -0.273 0.000 2.383 36 S HA -0.153 4.324 4.470 0.011 0.000 0.227 36 S C 1.826 176.051 174.600 -0.625 0.000 1.026 36 S CA 0.942 58.737 58.200 -0.674 0.000 0.981 36 S CB -0.646 61.714 63.200 -1.400 0.000 0.818 36 S HN 0.539 nan 8.310 nan 0.000 0.472 37 E N 1.205 121.152 120.200 -0.422 0.000 2.077 37 E HA -0.051 4.306 4.350 0.011 0.000 0.193 37 E C 2.374 178.821 176.600 -0.255 0.000 0.989 37 E CA 1.171 57.397 56.400 -0.289 0.000 0.800 37 E CB -0.645 28.972 29.700 -0.139 0.000 0.746 37 E HN 0.486 nan 8.360 nan 0.000 0.452 38 V N 1.467 121.201 119.914 -0.299 0.000 2.295 38 V HA -0.258 3.869 4.120 0.011 0.000 0.246 38 V C 2.478 178.483 176.094 -0.149 0.000 1.049 38 V CA 1.676 63.839 62.300 -0.228 0.000 1.024 38 V CB -0.481 31.131 31.823 -0.353 0.000 0.648 38 V HN 0.250 nan 8.190 nan 0.000 0.447 39 M N -0.785 118.681 119.600 -0.223 0.000 2.159 39 M HA -0.148 4.338 4.480 0.011 0.000 0.263 39 M C 2.029 178.157 176.300 -0.288 0.000 1.063 39 M CA 1.825 56.954 55.300 -0.285 0.000 1.110 39 M CB -0.384 31.964 32.600 -0.419 0.000 1.374 39 M HN 0.268 nan 8.290 nan 0.000 0.411 40 L N -0.477 120.560 121.223 -0.311 0.000 2.478 40 L HA -0.121 4.225 4.340 0.011 0.000 0.223 40 L C 2.343 179.108 176.870 -0.175 0.000 1.140 40 L CA 0.449 55.136 54.840 -0.255 0.000 0.842 40 L CB -0.446 41.430 42.059 -0.305 0.000 0.953 40 L HN 0.378 nan 8.230 nan 0.000 0.452 41 Q N 0.058 119.763 119.800 -0.159 0.000 2.096 41 Q HA -0.216 4.131 4.340 0.011 0.000 0.204 41 Q C 1.131 177.039 176.000 -0.154 0.000 0.982 41 Q CA 1.416 57.140 55.803 -0.132 0.000 0.850 41 Q CB 0.097 28.768 28.738 -0.112 0.000 0.901 41 Q HN 0.583 nan 8.270 nan 0.000 0.422 42 Q N -0.883 118.814 119.800 -0.172 0.000 2.086 42 Q HA 0.186 4.532 4.340 0.011 0.000 0.220 42 Q C -0.910 175.021 176.000 -0.115 0.000 0.792 42 Q CA -0.027 55.643 55.803 -0.222 0.000 1.062 42 Q CB 1.927 30.360 28.738 -0.507 0.000 1.198 42 Q HN 0.020 nan 8.270 nan 0.000 0.466 43 T N 1.101 115.587 114.554 -0.113 0.000 2.952 43 T HA 0.212 4.569 4.350 0.011 0.000 0.305 43 T C -0.749 173.900 174.700 -0.085 0.000 1.064 43 T CA -0.840 61.198 62.100 -0.102 0.000 1.008 43 T CB 1.826 70.582 68.868 -0.186 0.000 1.078 43 T HN 0.178 nan 8.240 nan 0.000 0.459 44 Q N 1.821 121.593 119.800 -0.047 0.000 2.392 44 Q HA 0.392 4.739 4.340 0.011 0.000 0.262 44 Q C 0.825 176.828 176.000 0.005 0.000 1.003 44 Q CA -0.638 55.155 55.803 -0.017 0.000 0.888 44 Q CB 0.558 29.296 28.738 -0.000 0.000 1.260 44 Q HN 0.337 nan 8.270 nan 0.000 0.435 45 V N 2.458 122.399 119.914 0.045 0.000 2.324 45 V HA -0.370 3.756 4.120 0.011 0.000 0.250 45 V C 2.297 178.464 176.094 0.122 0.000 1.060 45 V CA 2.577 64.951 62.300 0.124 0.000 1.042 45 V CB -1.270 30.650 31.823 0.162 0.000 0.650 45 V HN 0.996 nan 8.190 nan 0.000 0.450 46 A N -0.723 122.142 122.820 0.074 0.000 1.972 46 A HA -0.211 4.115 4.320 0.011 0.000 0.219 46 A C 2.367 179.998 177.584 0.079 0.000 1.169 46 A CA 2.396 54.472 52.037 0.066 0.000 0.635 46 A CB -0.783 18.241 19.000 0.040 0.000 0.810 46 A HN 0.528 nan 8.150 nan 0.000 0.446 47 T N -0.703 113.891 114.554 0.067 0.000 2.857 47 T HA -0.054 4.303 4.350 0.011 0.000 0.266 47 T C 1.848 176.636 174.700 0.146 0.000 1.048 47 T CA 1.360 63.511 62.100 0.086 0.000 1.139 47 T CB -0.239 68.639 68.868 0.017 0.000 0.874 47 T HN 0.152 nan 8.240 nan 0.000 0.455 48 V N 1.486 121.451 119.914 0.086 0.000 2.427 48 V HA -0.098 4.029 4.120 0.011 0.000 0.248 48 V C 2.361 178.614 176.094 0.266 0.000 1.051 48 V CA 1.220 63.574 62.300 0.089 0.000 1.048 48 V CB -0.597 31.200 31.823 -0.043 0.000 0.666 48 V HN 0.479 nan 8.190 nan 0.000 0.456 49 I N 0.250 120.993 120.570 0.288 0.000 2.151 49 I HA -0.208 3.969 4.170 0.011 0.000 0.243 49 I C -0.104 176.180 176.117 0.279 0.000 1.080 49 I CA 1.928 63.420 61.300 0.319 0.000 1.339 49 I CB -1.513 36.584 38.000 0.161 0.000 1.039 49 I HN 0.376 nan 8.210 nan 0.000 0.409 50 P HA -0.161 nan 4.420 nan 0.000 0.218 50 P C 1.322 178.658 177.300 0.061 0.000 1.149 50 P CA 1.517 64.659 63.100 0.070 0.000 0.817 50 P CB -0.096 31.578 31.700 -0.044 0.000 0.785 51 Y N -2.087 118.272 120.300 0.099 0.000 2.200 51 Y HA -0.140 4.416 4.550 0.011 0.000 0.290 51 Y C 2.342 178.371 175.900 0.215 0.000 1.137 51 Y CA 1.140 59.307 58.100 0.111 0.000 1.163 51 Y CB -1.197 37.213 38.460 -0.083 0.000 0.988 51 Y HN -0.115 nan 8.280 nan 0.000 0.518 52 F N 1.195 121.278 119.950 0.222 0.000 2.095 52 F HA -0.226 4.308 4.527 0.012 0.000 0.298 52 F C 2.218 178.163 175.800 0.243 0.000 1.104 52 F CA 1.700 59.819 58.000 0.198 0.000 1.232 52 F CB -0.163 38.996 39.000 0.265 0.000 0.987 52 F HN -0.031 nan 8.300 nan 0.000 0.475 53 E N 0.369 120.761 120.200 0.321 0.000 2.077 53 E HA -0.193 4.163 4.350 0.011 0.000 0.193 53 E C 2.380 179.020 176.600 0.067 0.000 0.989 53 E CA 1.133 57.630 56.400 0.161 0.000 0.800 53 E CB -0.390 29.413 29.700 0.171 0.000 0.746 53 E HN 0.514 nan 8.360 nan 0.000 0.452 54 R N -0.403 120.151 120.500 0.091 0.000 2.081 54 R HA -0.083 4.264 4.340 0.011 0.000 0.235 54 R C 2.345 178.661 176.300 0.027 0.000 1.131 54 R CA 1.004 57.122 56.100 0.030 0.000 0.960 54 R CB -0.306 29.995 30.300 0.001 0.000 0.856 54 R HN 0.115 nan 8.270 nan 0.000 0.436 55 F N 0.423 120.377 119.950 0.006 0.000 2.146 55 F HA -0.165 4.368 4.527 0.011 0.000 0.298 55 F C 2.439 178.270 175.800 0.053 0.000 1.096 55 F CA 1.226 59.291 58.000 0.108 0.000 1.275 55 F CB -0.128 38.958 39.000 0.143 0.000 1.008 55 F HN -0.071 nan 8.300 nan 0.000 0.480 56 M N -0.541 119.074 119.600 0.025 0.000 2.229 56 M HA -0.104 4.383 4.480 0.011 0.000 0.264 56 M C 2.447 178.776 176.300 0.048 0.000 1.063 56 M CA 1.456 56.759 55.300 0.005 0.000 1.114 56 M CB -1.754 30.738 32.600 -0.180 0.000 1.387 56 M HN 0.174 nan 8.290 nan 0.000 0.420 57 A N -0.156 122.658 122.820 -0.010 0.000 1.929 57 A HA -0.153 4.173 4.320 0.011 0.000 0.216 57 A C 2.326 179.848 177.584 -0.103 0.000 1.176 57 A CA 1.723 53.740 52.037 -0.034 0.000 0.628 57 A CB -0.456 18.518 19.000 -0.043 0.000 0.816 57 A HN 0.390 nan 8.150 nan 0.000 0.444 58 R N -1.288 119.066 120.500 -0.244 0.000 2.127 58 R HA 0.080 4.426 4.340 0.011 0.000 0.217 58 R C -0.765 175.215 176.300 -0.532 0.000 1.074 58 R CA 0.869 56.660 56.100 -0.515 0.000 0.991 58 R CB -0.313 29.438 30.300 -0.916 0.000 0.895 58 R HN 0.328 nan 8.270 nan 0.000 0.450 59 F N 0.300 120.298 119.950 0.080 0.000 2.550 59 F HA 0.441 4.975 4.527 0.011 0.000 0.348 59 F C -1.925 174.015 175.800 0.233 0.000 1.219 59 F CA -2.898 55.200 58.000 0.164 0.000 1.203 59 F CB 1.854 41.013 39.000 0.264 0.000 1.436 59 F HN -0.051 nan 8.300 nan 0.000 0.541 60 P HA -0.062 nan 4.420 nan 0.000 0.222 60 P C 0.506 177.936 177.300 0.217 0.000 1.147 60 P CA 1.315 64.562 63.100 0.245 0.000 0.790 60 P CB 0.197 31.979 31.700 0.136 0.000 0.780 61 T N -6.238 108.350 114.554 0.057 0.000 2.906 61 T HA 0.308 4.664 4.350 0.011 0.000 0.295 61 T C 0.719 175.111 174.700 -0.513 0.000 1.075 61 T CA -0.754 61.185 62.100 -0.268 0.000 1.005 61 T CB 1.556 70.359 68.868 -0.109 0.000 1.136 61 T HN -0.258 nan 8.240 nan 0.000 0.498 62 V N 1.576 120.996 119.914 -0.824 0.000 2.594 62 V HA -0.112 4.015 4.120 0.011 0.000 0.253 62 V C 2.357 178.380 176.094 -0.118 0.000 1.069 62 V CA 2.806 64.867 62.300 -0.399 0.000 1.082 62 V CB -1.171 30.529 31.823 -0.205 0.000 0.680 62 V HN 1.130 nan 8.190 nan 0.000 0.469 63 T N -0.288 114.206 114.554 -0.098 0.000 2.821 63 T HA -0.148 4.208 4.350 0.011 0.000 0.267 63 T C 1.574 176.290 174.700 0.026 0.000 1.046 63 T CA 1.535 63.615 62.100 -0.033 0.000 1.139 63 T CB -0.369 68.484 68.868 -0.026 0.000 0.871 63 T HN 0.598 nan 8.240 nan 0.000 0.454 64 D N 1.122 121.562 120.400 0.066 0.000 2.117 64 D HA -0.071 4.576 4.640 0.011 0.000 0.197 64 D C 2.096 178.529 176.300 0.223 0.000 0.987 64 D CA 0.775 54.885 54.000 0.183 0.000 0.829 64 D CB -0.271 40.683 40.800 0.257 0.000 0.961 64 D HN 0.218 nan 8.370 nan 0.000 0.460 65 L N 1.239 122.520 121.223 0.098 0.000 2.056 65 L HA -0.051 4.296 4.340 0.011 0.000 0.207 65 L C 2.221 179.093 176.870 0.004 0.000 1.078 65 L CA 1.686 56.392 54.840 -0.223 0.000 0.749 65 L CB -0.763 41.259 42.059 -0.062 0.000 0.901 65 L HN -0.061 nan 8.230 nan 0.000 0.433 66 A N -0.493 122.347 122.820 0.033 0.000 1.933 66 A HA -0.197 4.129 4.320 0.011 0.000 0.218 66 A C 1.986 179.591 177.584 0.035 0.000 1.175 66 A CA 1.878 53.897 52.037 -0.030 0.000 0.628 66 A CB -0.709 18.248 19.000 -0.070 0.000 0.814 66 A HN 0.598 nan 8.150 nan 0.000 0.444 67 N N -0.053 118.695 118.700 0.080 0.000 2.463 67 N HA 0.183 4.929 4.740 0.011 0.000 0.181 67 N C 0.603 176.205 175.510 0.154 0.000 1.078 67 N CA 0.756 53.862 53.050 0.095 0.000 0.902 67 N CB -0.347 38.187 38.487 0.078 0.000 0.970 67 N HN 0.477 nan 8.380 nan 0.000 0.451 68 A N 1.667 124.615 122.820 0.213 0.000 2.386 68 A HA 0.404 4.730 4.320 0.011 0.000 0.248 68 A C -2.191 175.501 177.584 0.180 0.000 1.082 68 A CA -0.936 51.233 52.037 0.220 0.000 0.789 68 A CB -0.176 19.008 19.000 0.306 0.000 1.025 68 A HN -0.026 nan 8.150 nan 0.000 0.490 69 P HA 0.095 nan 4.420 nan 0.000 0.271 69 P C 0.894 178.149 177.300 -0.075 0.000 1.216 69 P CA -0.415 62.721 63.100 0.060 0.000 0.771 69 P CB 0.513 32.243 31.700 0.050 0.000 0.864 70 L N 3.174 124.326 121.223 -0.119 0.000 2.081 70 L HA -0.212 4.134 4.340 0.011 0.000 0.212 70 L C 1.377 178.189 176.870 -0.096 0.000 1.080 70 L CA 2.117 56.793 54.840 -0.274 0.000 0.754 70 L CB -1.024 41.002 42.059 -0.054 0.000 0.893 70 L HN 0.243 nan 8.230 nan 0.000 0.433 71 D N -0.455 119.938 120.400 -0.012 0.000 2.178 71 D HA -0.235 4.411 4.640 0.011 0.000 0.201 71 D C 2.052 178.404 176.300 0.087 0.000 0.980 71 D CA 1.415 55.438 54.000 0.039 0.000 0.842 71 D CB 0.046 40.865 40.800 0.032 0.000 0.948 71 D HN 0.643 nan 8.370 nan 0.000 0.472 72 E N 0.346 120.588 120.200 0.070 0.000 2.106 72 E HA -0.115 4.242 4.350 0.011 0.000 0.192 72 E C 2.009 178.733 176.600 0.207 0.000 0.984 72 E CA 0.562 57.042 56.400 0.133 0.000 0.806 72 E CB 0.228 30.002 29.700 0.123 0.000 0.750 72 E HN -0.013 nan 8.360 nan 0.000 0.458 73 V N 1.339 121.333 119.914 0.132 0.000 2.295 73 V HA -0.275 3.851 4.120 0.011 0.000 0.246 73 V C 2.441 178.735 176.094 0.334 0.000 1.049 73 V CA 1.596 64.012 62.300 0.194 0.000 1.024 73 V CB -0.481 31.314 31.823 -0.046 0.000 0.648 73 V HN 0.355 nan 8.190 nan 0.000 0.447 74 L N -0.592 120.775 121.223 0.240 0.000 2.083 74 L HA -0.201 4.145 4.340 0.011 0.000 0.209 74 L C 2.583 179.707 176.870 0.423 0.000 1.083 74 L CA 1.969 57.010 54.840 0.336 0.000 0.752 74 L CB -0.837 41.343 42.059 0.200 0.000 0.899 74 L HN 0.459 nan 8.230 nan 0.000 0.433 75 H N 0.088 119.304 119.070 0.243 0.000 2.321 75 H HA -0.186 4.376 4.556 0.011 0.000 0.300 75 H C 2.021 177.514 175.328 0.276 0.000 1.087 75 H CA 1.656 57.835 56.048 0.217 0.000 1.319 75 H CB 0.098 29.933 29.762 0.123 0.000 1.379 75 H HN 0.013 nan 8.280 nan 0.000 0.501 76 L N -0.212 121.170 121.223 0.264 0.000 2.201 76 L HA -0.165 4.181 4.340 0.011 0.000 0.212 76 L C 2.185 179.399 176.870 0.575 0.000 1.105 76 L CA 1.195 56.180 54.840 0.242 0.000 0.775 76 L CB -1.269 40.786 42.059 -0.007 0.000 0.913 76 L HN 0.583 nan 8.230 nan 0.000 0.440 77 W N 0.360 121.923 121.300 0.438 0.000 2.519 77 W HA -0.049 4.617 4.660 0.011 0.000 0.266 77 W C 0.252 176.854 176.519 0.139 0.000 1.253 77 W CA 0.438 57.956 57.345 0.288 0.000 1.274 77 W CB -0.025 29.526 29.460 0.152 0.000 1.114 77 W HN 0.018 nan 8.180 nan 0.000 0.596 78 T N 1.178 115.967 114.554 0.392 0.000 2.800 78 T HA 0.204 4.561 4.350 0.011 0.000 0.283 78 T C 1.058 175.869 174.700 0.185 0.000 0.999 78 T CA 1.581 63.872 62.100 0.318 0.000 1.176 78 T CB 0.035 69.016 68.868 0.189 0.000 0.973 78 T HN 0.421 nan 8.240 nan 0.000 0.519 79 G N 2.603 111.444 108.800 0.068 0.000 2.218 79 G HA2 -0.202 3.765 3.960 0.011 0.000 0.216 79 G HA3 -0.202 3.765 3.960 0.011 0.000 0.216 79 G C 0.776 175.489 174.900 -0.312 0.000 0.994 79 G CA -0.036 45.057 45.100 -0.011 0.000 0.637 79 G HN 0.648 nan 8.290 nan 0.000 0.505 80 L N 1.315 122.123 121.223 -0.693 0.000 2.509 80 L HA 0.450 4.796 4.340 0.011 0.000 0.222 80 L C 1.812 178.413 176.870 -0.449 0.000 1.123 80 L CA 0.796 55.109 54.840 -0.879 0.000 0.856 80 L CB -0.361 40.691 42.059 -1.679 0.000 0.985 80 L HN 1.051 nan 8.230 nan 0.000 0.456 81 G N -0.927 107.639 108.800 -0.391 0.000 2.888 81 G HA2 -0.340 3.627 3.960 0.011 0.000 0.441 81 G HA3 -0.340 3.627 3.960 0.011 0.000 0.441 81 G C -0.368 174.480 174.900 -0.087 0.000 1.461 81 G CA -0.254 44.687 45.100 -0.264 0.000 0.897 81 G HN 0.243 nan 8.290 nan 0.000 0.547 82 Y N -2.678 117.663 120.300 0.069 0.000 3.027 82 Y HA -0.207 4.350 4.550 0.011 0.000 0.195 82 Y C 1.389 177.344 175.900 0.092 0.000 1.381 82 Y CA 1.187 59.346 58.100 0.100 0.000 1.015 82 Y CB -2.273 36.222 38.460 0.060 0.000 1.329 82 Y HN 0.667 nan 8.280 nan 0.000 0.462 83 Y N -1.212 119.170 120.300 0.137 0.000 2.616 83 Y HA -0.011 4.546 4.550 0.011 0.000 0.296 83 Y C 2.168 177.988 175.900 -0.133 0.000 1.154 83 Y CA 0.780 58.854 58.100 -0.043 0.000 1.325 83 Y CB -0.191 38.265 38.460 -0.007 0.000 1.007 83 Y HN 0.578 nan 8.280 nan 0.000 0.542 84 A N 0.447 123.327 122.820 0.100 0.000 1.978 84 A HA -0.217 4.110 4.320 0.011 0.000 0.220 84 A C 2.299 179.842 177.584 -0.068 0.000 1.170 84 A CA 1.394 53.447 52.037 0.026 0.000 0.636 84 A CB -0.438 18.600 19.000 0.062 0.000 0.810 84 A HN 0.410 nan 8.150 nan 0.000 0.448 85 R N -0.636 119.799 120.500 -0.108 0.000 2.091 85 R HA -0.134 4.212 4.340 0.011 0.000 0.238 85 R C 2.433 178.426 176.300 -0.512 0.000 1.136 85 R CA 1.345 57.315 56.100 -0.218 0.000 0.959 85 R CB -0.413 29.831 30.300 -0.094 0.000 0.856 85 R HN 0.531 nan 8.270 nan 0.000 0.437 86 A N 0.948 123.256 122.820 -0.852 0.000 1.929 86 A HA -0.091 4.236 4.320 0.011 0.000 0.216 86 A C 2.052 179.419 177.584 -0.361 0.000 1.176 86 A CA 0.788 52.226 52.037 -0.999 0.000 0.628 86 A CB -0.225 17.987 19.000 -1.313 0.000 0.816 86 A HN 0.187 nan 8.150 nan 0.000 0.444 87 R N -0.131 120.248 120.500 -0.201 0.000 2.081 87 R HA -0.131 4.216 4.340 0.011 0.000 0.235 87 R C 1.877 178.177 176.300 -0.001 0.000 1.131 87 R CA 1.781 57.854 56.100 -0.045 0.000 0.960 87 R CB -0.482 29.810 30.300 -0.014 0.000 0.856 87 R HN 0.677 nan 8.270 nan 0.000 0.436 88 N N 0.535 119.215 118.700 -0.032 0.000 2.270 88 N HA -0.130 4.616 4.740 0.011 0.000 0.181 88 N C 1.763 177.328 175.510 0.091 0.000 1.016 88 N CA 0.342 53.406 53.050 0.023 0.000 0.870 88 N CB -0.026 38.472 38.487 0.019 0.000 0.979 88 N HN 0.037 nan 8.380 nan 0.000 0.431 89 L N 0.878 122.117 121.223 0.027 0.000 2.012 89 L HA -0.253 4.093 4.340 0.011 0.000 0.210 89 L C 2.232 179.291 176.870 0.315 0.000 1.073 89 L CA 1.790 56.714 54.840 0.141 0.000 0.748 89 L CB -0.566 41.381 42.059 -0.188 0.000 0.891 89 L HN 0.339 nan 8.230 nan 0.000 0.431 90 H N -0.518 118.589 119.070 0.063 0.000 2.353 90 H HA -0.169 4.393 4.556 0.011 0.000 0.300 90 H C 2.153 177.519 175.328 0.063 0.000 1.090 90 H CA 1.772 57.858 56.048 0.064 0.000 1.327 90 H CB 0.278 30.047 29.762 0.010 0.000 1.383 90 H HN 0.361 nan 8.280 nan 0.000 0.508 91 K N 0.174 120.593 120.400 0.031 0.000 2.063 91 K HA -0.116 4.210 4.320 0.011 0.000 0.208 91 K C 2.364 178.935 176.600 -0.049 0.000 1.048 91 K CA 1.051 57.308 56.287 -0.051 0.000 0.928 91 K CB -0.051 32.444 32.500 -0.009 0.000 0.713 91 K HN 0.238 nan 8.250 nan 0.000 0.442 92 A N 1.379 124.224 122.820 0.043 0.000 1.930 92 A HA -0.084 4.243 4.320 0.011 0.000 0.217 92 A C 2.355 179.847 177.584 -0.153 0.000 1.175 92 A CA 1.711 53.732 52.037 -0.027 0.000 0.627 92 A CB -0.632 18.443 19.000 0.125 0.000 0.815 92 A HN 0.332 nan 8.150 nan 0.000 0.443 93 A N -0.568 122.250 122.820 -0.003 0.000 1.902 93 A HA -0.223 4.103 4.320 0.011 0.000 0.217 93 A C 2.113 179.611 177.584 -0.143 0.000 1.181 93 A CA 1.684 53.691 52.037 -0.051 0.000 0.623 93 A CB -0.578 18.522 19.000 0.166 0.000 0.818 93 A HN 0.651 nan 8.150 nan 0.000 0.443 94 Q N -1.071 118.622 119.800 -0.179 0.000 2.124 94 Q HA -0.245 4.102 4.340 0.011 0.000 0.202 94 Q C 2.312 178.210 176.000 -0.170 0.000 0.977 94 Q CA 1.640 57.329 55.803 -0.190 0.000 0.850 94 Q CB -0.173 28.424 28.738 -0.235 0.000 0.901 94 Q HN 0.866 nan 8.270 nan 0.000 0.429 95 Q N 0.321 120.017 119.800 -0.173 0.000 2.084 95 Q HA -0.157 4.190 4.340 0.011 0.000 0.202 95 Q C 2.024 177.905 176.000 -0.200 0.000 0.978 95 Q CA 1.364 57.060 55.803 -0.179 0.000 0.844 95 Q CB 0.141 28.785 28.738 -0.158 0.000 0.898 95 Q HN 0.216 nan 8.270 nan 0.000 0.426 96 V N 0.882 120.656 119.914 -0.233 0.000 2.358 96 V HA -0.249 3.877 4.120 0.011 0.000 0.246 96 V C 2.345 178.343 176.094 -0.160 0.000 1.047 96 V CA 1.724 63.891 62.300 -0.223 0.000 1.035 96 V CB -0.992 30.537 31.823 -0.491 0.000 0.658 96 V HN 0.532 nan 8.190 nan 0.000 0.452 97 A N -0.318 122.408 122.820 -0.157 0.000 1.933 97 A HA -0.198 4.128 4.320 0.011 0.000 0.218 97 A C 2.380 179.893 177.584 -0.120 0.000 1.175 97 A CA 2.511 54.478 52.037 -0.116 0.000 0.628 97 A CB -0.740 18.200 19.000 -0.100 0.000 0.814 97 A HN 0.524 nan 8.150 nan 0.000 0.444 98 T N -0.221 114.244 114.554 -0.149 0.000 2.852 98 T HA 0.118 4.474 4.350 0.011 0.000 0.256 98 T C 1.756 176.334 174.700 -0.204 0.000 1.038 98 T CA 1.165 63.174 62.100 -0.151 0.000 1.141 98 T CB -0.203 68.578 68.868 -0.145 0.000 0.869 98 T HN 0.312 nan 8.240 nan 0.000 0.439 99 L N -0.149 120.878 121.223 -0.327 0.000 2.307 99 L HA 0.124 4.471 4.340 0.011 0.000 0.211 99 L C 1.641 178.152 176.870 -0.597 0.000 1.099 99 L CA 0.899 55.423 54.840 -0.528 0.000 0.816 99 L CB -0.114 41.450 42.059 -0.824 0.000 0.952 99 L HN 0.334 nan 8.230 nan 0.000 0.455 100 H N -0.615 118.374 119.070 -0.135 0.000 2.662 100 H HA 0.274 4.837 4.556 0.011 0.000 0.268 100 H C 1.243 176.510 175.328 -0.103 0.000 1.152 100 H CA 0.479 56.451 56.048 -0.128 0.000 1.072 100 H CB 0.747 30.397 29.762 -0.187 0.000 1.660 100 H HN 0.280 nan 8.280 nan 0.000 0.584 101 G N 1.022 109.804 108.800 -0.030 0.000 2.203 101 G HA2 -0.297 3.669 3.960 0.011 0.000 0.263 101 G HA3 -0.297 3.669 3.960 0.011 0.000 0.263 101 G C 1.331 176.217 174.900 -0.023 0.000 1.012 101 G CA 0.770 45.855 45.100 -0.025 0.000 0.749 101 G HN 0.912 nan 8.290 nan 0.000 0.512 102 G N -1.253 107.523 108.800 -0.040 0.000 2.179 102 G HA2 -0.253 3.714 3.960 0.011 0.000 0.260 102 G HA3 -0.253 3.714 3.960 0.011 0.000 0.260 102 G C 0.220 175.103 174.900 -0.028 0.000 0.977 102 G CA 1.419 46.490 45.100 -0.048 0.000 0.641 102 G HN 1.371 nan 8.290 nan 0.000 0.533 103 K N -0.167 120.228 120.400 -0.008 0.000 2.244 103 K HA 0.639 4.966 4.320 0.011 0.000 0.260 103 K C -0.309 176.289 176.600 -0.003 0.000 0.951 103 K CA -1.151 55.153 56.287 0.028 0.000 0.826 103 K CB 0.654 33.176 32.500 0.036 0.000 1.108 103 K HN -0.064 nan 8.250 nan 0.000 0.433 104 F N 5.700 125.604 119.950 -0.077 0.000 2.608 104 F HA 0.056 4.590 4.527 0.011 0.000 0.380 104 F C -1.436 174.246 175.800 -0.197 0.000 1.083 104 F CA -0.795 57.118 58.000 -0.145 0.000 1.266 104 F CB 0.481 39.428 39.000 -0.089 0.000 1.076 104 F HN 0.483 nan 8.300 nan 0.000 0.574 105 P HA 0.057 nan 4.420 nan 0.000 0.272 105 P C -0.809 176.430 177.300 -0.101 0.000 1.230 105 P CA -0.084 62.796 63.100 -0.367 0.000 0.788 105 P CB 0.766 31.971 31.700 -0.825 0.000 0.949 106 E N -0.653 119.508 120.200 -0.064 0.000 2.693 106 E HA 0.100 4.457 4.350 0.011 0.000 0.214 106 E C 0.029 176.655 176.600 0.044 0.000 0.990 106 E CA -0.027 56.384 56.400 0.020 0.000 1.047 106 E CB 0.592 30.313 29.700 0.035 0.000 1.039 106 E HN 0.532 nan 8.360 nan 0.000 0.475 107 T N -2.835 111.721 114.554 0.004 0.000 2.888 107 T HA 0.266 4.622 4.350 0.011 0.000 0.284 107 T C 0.575 175.276 174.700 0.001 0.000 1.017 107 T CA -0.792 61.341 62.100 0.055 0.000 1.022 107 T CB 1.380 70.275 68.868 0.045 0.000 1.013 107 T HN -0.035 nan 8.240 nan 0.000 0.465 108 F N 1.564 121.455 119.950 -0.099 0.000 2.120 108 F HA -0.063 4.471 4.527 0.011 0.000 0.300 108 F C 2.385 178.083 175.800 -0.171 0.000 1.095 108 F CA 2.184 60.026 58.000 -0.263 0.000 1.249 108 F CB -0.059 38.678 39.000 -0.439 0.000 0.995 108 F HN 0.898 nan 8.300 nan 0.000 0.480 109 E N -0.030 120.189 120.200 0.032 0.000 2.077 109 E HA -0.237 4.120 4.350 0.011 0.000 0.193 109 E C 1.980 178.510 176.600 -0.117 0.000 0.989 109 E CA 1.687 58.070 56.400 -0.027 0.000 0.800 109 E CB -0.162 29.558 29.700 0.033 0.000 0.746 109 E HN 0.581 nan 8.360 nan 0.000 0.452 110 E N -0.395 119.737 120.200 -0.113 0.000 2.152 110 E HA -0.119 4.237 4.350 0.011 0.000 0.192 110 E C 2.064 178.537 176.600 -0.212 0.000 0.983 110 E CA 0.961 57.285 56.400 -0.127 0.000 0.818 110 E CB 0.274 29.878 29.700 -0.160 0.000 0.758 110 E HN 0.141 nan 8.360 nan 0.000 0.467 111 V N 1.084 120.833 119.914 -0.275 0.000 2.407 111 V HA -0.154 3.972 4.120 0.011 0.000 0.245 111 V C 2.228 178.146 176.094 -0.295 0.000 1.041 111 V CA 1.648 63.784 62.300 -0.274 0.000 1.040 111 V CB -0.443 31.232 31.823 -0.246 0.000 0.671 111 V HN 0.298 nan 8.190 nan 0.000 0.455 112 A N 0.013 122.567 122.820 -0.443 0.000 2.121 112 A HA 0.023 4.350 4.320 0.011 0.000 0.218 112 A C 2.246 179.720 177.584 -0.184 0.000 1.154 112 A CA 1.538 53.356 52.037 -0.364 0.000 0.679 112 A CB -0.492 18.213 19.000 -0.492 0.000 0.795 112 A HN 0.552 nan 8.150 nan 0.000 0.458 113 A N -0.586 122.140 122.820 -0.156 0.000 2.168 113 A HA 0.322 4.648 4.320 0.011 0.000 0.215 113 A C 0.919 178.454 177.584 -0.082 0.000 1.152 113 A CA 0.001 51.982 52.037 -0.094 0.000 0.716 113 A CB -0.403 18.555 19.000 -0.070 0.000 0.794 113 A HN 0.451 nan 8.150 nan 0.000 0.465 114 L N 1.148 122.310 121.223 -0.103 0.000 2.416 114 L HA 0.212 4.558 4.340 0.011 0.000 0.272 114 L C -2.221 174.637 176.870 -0.020 0.000 1.161 114 L CA -1.938 52.851 54.840 -0.084 0.000 0.845 114 L CB 0.332 42.312 42.059 -0.133 0.000 1.119 114 L HN 0.039 nan 8.230 nan 0.000 0.464 115 P HA 0.040 nan 4.420 nan 0.000 0.265 115 P C 0.773 178.120 177.300 0.077 0.000 1.193 115 P CA 0.511 63.628 63.100 0.027 0.000 0.765 115 P CB 0.782 32.496 31.700 0.022 0.000 0.823 116 G N 1.223 110.059 108.800 0.060 0.000 2.179 116 G HA2 -0.201 3.765 3.960 0.011 0.000 0.260 116 G HA3 -0.201 3.765 3.960 0.011 0.000 0.260 116 G C -0.112 174.844 174.900 0.094 0.000 0.977 116 G CA -0.023 45.120 45.100 0.072 0.000 0.641 116 G HN 0.540 nan 8.290 nan 0.000 0.533 117 V N 1.158 121.126 119.914 0.090 0.000 2.350 117 V HA 0.747 4.874 4.120 0.011 0.000 0.285 117 V C 1.001 177.103 176.094 0.012 0.000 1.014 117 V CA -0.028 62.321 62.300 0.082 0.000 0.831 117 V CB 1.061 32.941 31.823 0.096 0.000 1.000 117 V HN 0.662 nan 8.190 nan 0.000 0.433 118 G N 3.180 111.996 108.800 0.026 0.000 2.583 118 G HA2 0.371 4.337 3.960 0.011 0.000 0.280 118 G HA3 0.371 4.337 3.960 0.011 0.000 0.280 118 G C 0.679 175.597 174.900 0.031 0.000 1.376 118 G CA -0.483 44.634 45.100 0.027 0.000 1.043 118 G HN 0.616 nan 8.290 nan 0.000 0.538 119 R N -1.027 119.530 120.500 0.094 0.000 2.081 119 R HA -0.092 4.255 4.340 0.011 0.000 0.235 119 R C 2.581 179.055 176.300 0.290 0.000 1.131 119 R CA 2.078 58.274 56.100 0.161 0.000 0.960 119 R CB -0.508 29.792 30.300 -0.001 0.000 0.856 119 R HN 0.454 nan 8.270 nan 0.000 0.436 120 S N -0.837 115.102 115.700 0.399 0.000 2.357 120 S HA -0.086 4.391 4.470 0.011 0.000 0.221 120 S C 1.719 176.462 174.600 0.238 0.000 1.031 120 S CA 1.714 60.180 58.200 0.444 0.000 0.982 120 S CB -0.205 63.202 63.200 0.344 0.000 0.853 120 S HN 0.497 nan 8.310 nan 0.000 0.458 121 T N 2.124 116.766 114.554 0.146 0.000 2.746 121 T HA -0.011 4.345 4.350 0.011 0.000 0.267 121 T C 2.020 176.761 174.700 0.068 0.000 1.039 121 T CA 1.287 63.445 62.100 0.096 0.000 1.142 121 T CB -0.633 68.285 68.868 0.084 0.000 0.866 121 T HN 0.497 nan 8.240 nan 0.000 0.444 122 A N 1.430 124.235 122.820 -0.025 0.000 1.877 122 A HA 0.092 4.418 4.320 0.011 0.000 0.216 122 A C 2.651 180.187 177.584 -0.080 0.000 1.186 122 A CA 1.876 53.785 52.037 -0.213 0.000 0.620 122 A CB -1.377 17.170 19.000 -0.756 0.000 0.822 122 A HN 0.512 nan 8.150 nan 0.000 0.443 123 G N -0.657 108.242 108.800 0.165 0.000 2.422 123 G HA2 0.020 3.986 3.960 0.011 0.000 0.218 123 G HA3 0.020 3.986 3.960 0.011 0.000 0.218 123 G C 1.705 176.761 174.900 0.259 0.000 1.146 123 G CA 1.437 46.712 45.100 0.291 0.000 0.769 123 G HN 0.791 nan 8.290 nan 0.000 0.547 124 A N 0.859 123.796 122.820 0.195 0.000 1.877 124 A HA 0.036 4.363 4.320 0.011 0.000 0.216 124 A C 2.395 180.054 177.584 0.125 0.000 1.186 124 A CA 1.312 53.441 52.037 0.154 0.000 0.620 124 A CB -0.373 18.692 19.000 0.108 0.000 0.822 124 A HN 0.365 nan 8.150 nan 0.000 0.443 125 I N -0.467 120.159 120.570 0.094 0.000 2.179 125 I HA -0.263 3.913 4.170 0.011 0.000 0.242 125 I C 2.386 178.549 176.117 0.076 0.000 1.088 125 I CA 1.236 62.570 61.300 0.057 0.000 1.357 125 I CB -0.287 37.730 38.000 0.029 0.000 1.051 125 I HN 0.285 nan 8.210 nan 0.000 0.409 126 L N 0.065 121.359 121.223 0.119 0.000 2.109 126 L HA -0.145 4.201 4.340 0.011 0.000 0.207 126 L C 2.793 179.799 176.870 0.227 0.000 1.086 126 L CA 1.448 56.397 54.840 0.183 0.000 0.760 126 L CB -0.537 41.675 42.059 0.256 0.000 0.910 126 L HN 0.349 nan 8.230 nan 0.000 0.437 127 S N 0.023 115.884 115.700 0.268 0.000 2.357 127 S HA -0.093 4.384 4.470 0.011 0.000 0.221 127 S C 1.915 176.612 174.600 0.161 0.000 1.031 127 S CA 0.725 59.064 58.200 0.231 0.000 0.982 127 S CB -0.623 62.738 63.200 0.269 0.000 0.853 127 S HN 0.324 nan 8.310 nan 0.000 0.458 128 L N 2.041 123.350 121.223 0.143 0.000 2.179 128 L HA 0.056 4.403 4.340 0.011 0.000 0.208 128 L C 2.939 179.871 176.870 0.105 0.000 1.096 128 L CA 1.236 56.148 54.840 0.119 0.000 0.779 128 L CB -0.532 41.596 42.059 0.115 0.000 0.922 128 L HN 0.581 nan 8.230 nan 0.000 0.443 129 S N -1.162 114.594 115.700 0.093 0.000 2.492 129 S HA 0.143 4.619 4.470 0.011 0.000 0.218 129 S C 1.446 176.091 174.600 0.075 0.000 1.016 129 S CA 0.027 58.273 58.200 0.078 0.000 0.916 129 S CB 0.168 63.395 63.200 0.046 0.000 0.791 129 S HN 0.367 nan 8.310 nan 0.000 0.513 130 L N 0.195 121.467 121.223 0.082 0.000 3.217 130 L HA 0.463 4.809 4.340 0.011 0.000 0.288 130 L C 1.399 178.304 176.870 0.058 0.000 1.202 130 L CA 0.188 55.069 54.840 0.068 0.000 1.027 130 L CB 0.529 42.629 42.059 0.068 0.000 1.427 130 L HN 0.466 nan 8.230 nan 0.000 0.600 131 G N 0.775 109.622 108.800 0.078 0.000 2.143 131 G HA2 -0.236 3.731 3.960 0.011 0.000 0.248 131 G HA3 -0.236 3.731 3.960 0.011 0.000 0.248 131 G C 0.254 175.153 174.900 -0.002 0.000 0.991 131 G CA 0.047 45.191 45.100 0.073 0.000 0.689 131 G HN 0.156 nan 8.290 nan 0.000 0.522 132 K N 0.255 120.653 120.400 -0.004 0.000 2.258 132 K HA 0.245 4.572 4.320 0.011 0.000 0.264 132 K C 0.239 176.739 176.600 -0.167 0.000 1.007 132 K CA -0.253 55.929 56.287 -0.175 0.000 0.941 132 K CB 0.257 32.817 32.500 0.099 0.000 0.966 132 K HN 0.583 nan 8.250 nan 0.000 0.480 133 H N 1.462 120.325 119.070 -0.344 0.000 2.745 133 H HA 0.208 4.771 4.556 0.012 0.000 0.235 133 H C -0.851 174.136 175.328 -0.568 0.000 1.815 133 H CA -0.403 55.435 56.048 -0.350 0.000 1.321 133 H CB -0.461 29.117 29.762 -0.307 0.000 1.716 133 H HN 0.187 nan 8.280 nan 0.000 0.546 134 F N 2.607 122.650 119.950 0.155 0.000 2.532 134 F HA 0.357 4.890 4.527 0.011 0.000 0.321 134 F C -2.157 173.747 175.800 0.173 0.000 1.089 134 F CA -2.855 55.218 58.000 0.123 0.000 0.926 134 F CB 1.825 40.917 39.000 0.153 0.000 1.168 134 F HN 0.231 nan 8.300 nan 0.000 0.459 135 P HA 0.558 nan 4.420 nan 0.000 0.280 135 P C -0.965 176.611 177.300 0.459 0.000 1.272 135 P CA -0.341 62.981 63.100 0.369 0.000 0.819 135 P CB 2.094 33.990 31.700 0.326 0.000 1.122 136 I N -2.590 118.176 120.570 0.326 0.000 3.067 136 I HA 0.741 4.918 4.170 0.011 0.000 0.312 136 I C -1.006 175.055 176.117 -0.092 0.000 1.073 136 I CA -1.456 59.986 61.300 0.237 0.000 1.016 136 I CB 2.156 40.257 38.000 0.167 0.000 1.227 136 I HN 0.118 nan 8.210 nan 0.000 0.456 137 L N 3.609 124.670 121.223 -0.270 0.000 2.491 137 L HA 0.386 4.732 4.340 0.011 0.000 0.260 137 L C -1.286 175.410 176.870 -0.289 0.000 1.200 137 L CA -0.000 54.510 54.840 -0.549 0.000 0.882 137 L CB 0.478 41.660 42.059 -1.462 0.000 1.058 137 L HN 0.910 nan 8.230 nan 0.000 0.487 138 D N 0.833 121.144 120.400 -0.148 0.000 2.588 138 D HA 0.466 5.112 4.640 0.011 0.000 0.268 138 D C 1.161 177.403 176.300 -0.096 0.000 1.176 138 D CA -0.019 53.926 54.000 -0.092 0.000 1.080 138 D CB 0.513 41.284 40.800 -0.048 0.000 1.186 138 D HN 0.208 nan 8.370 nan 0.000 0.619 139 G N -0.671 108.090 108.800 -0.065 0.000 2.408 139 G HA2 -0.255 3.712 3.960 0.011 0.000 0.217 139 G HA3 -0.255 3.712 3.960 0.011 0.000 0.217 139 G C 1.271 176.146 174.900 -0.042 0.000 1.150 139 G CA 0.431 45.502 45.100 -0.049 0.000 0.776 139 G HN 0.420 nan 8.290 nan 0.000 0.542 140 N N 0.499 119.174 118.700 -0.042 0.000 2.058 140 N HA -0.111 4.636 4.740 0.011 0.000 0.191 140 N C 2.370 177.852 175.510 -0.046 0.000 1.037 140 N CA 1.315 54.342 53.050 -0.039 0.000 0.848 140 N CB -0.662 37.803 38.487 -0.036 0.000 1.021 140 N HN 0.186 nan 8.380 nan 0.000 0.422 141 V N 1.519 121.397 119.914 -0.059 0.000 2.358 141 V HA -0.145 3.982 4.120 0.011 0.000 0.246 141 V C 2.399 178.456 176.094 -0.062 0.000 1.047 141 V CA 1.694 63.957 62.300 -0.061 0.000 1.035 141 V CB -1.021 30.757 31.823 -0.076 0.000 0.658 141 V HN 0.295 nan 8.190 nan 0.000 0.452 142 A N 0.081 122.844 122.820 -0.096 0.000 1.940 142 A HA -0.279 4.048 4.320 0.011 0.000 0.219 142 A C 2.402 179.972 177.584 -0.023 0.000 1.176 142 A CA 2.194 54.175 52.037 -0.093 0.000 0.631 142 A CB -0.569 18.359 19.000 -0.121 0.000 0.814 142 A HN 0.513 nan 8.150 nan 0.000 0.446 143 R N -0.488 120.008 120.500 -0.006 0.000 2.075 143 R HA -0.060 4.286 4.340 0.011 0.000 0.232 143 R C 1.893 178.216 176.300 0.039 0.000 1.126 143 R CA 1.566 57.686 56.100 0.032 0.000 0.963 143 R CB -0.365 29.951 30.300 0.025 0.000 0.858 143 R HN 0.290 nan 8.270 nan 0.000 0.435 144 V N 1.444 121.369 119.914 0.019 0.000 2.295 144 V HA -0.267 3.860 4.120 0.011 0.000 0.246 144 V C 2.363 178.517 176.094 0.100 0.000 1.049 144 V CA 1.795 64.116 62.300 0.034 0.000 1.024 144 V CB -0.431 31.402 31.823 0.017 0.000 0.648 144 V HN 0.333 nan 8.190 nan 0.000 0.447 145 L N 0.101 121.389 121.223 0.109 0.000 2.056 145 L HA -0.127 4.220 4.340 0.011 0.000 0.207 145 L C 2.711 179.656 176.870 0.126 0.000 1.078 145 L CA 1.585 56.516 54.840 0.152 0.000 0.749 145 L CB -0.805 41.288 42.059 0.056 0.000 0.901 145 L HN 0.351 nan 8.230 nan 0.000 0.433 146 A N -0.079 122.782 122.820 0.068 0.000 1.969 146 A HA -0.172 4.155 4.320 0.011 0.000 0.218 146 A C 2.385 179.953 177.584 -0.028 0.000 1.169 146 A CA 1.326 53.396 52.037 0.055 0.000 0.635 146 A CB -0.380 18.686 19.000 0.109 0.000 0.810 146 A HN 0.314 nan 8.150 nan 0.000 0.445 147 R N -1.534 118.981 120.500 0.025 0.000 2.062 147 R HA -0.081 4.266 4.340 0.011 0.000 0.226 147 R C 2.352 178.570 176.300 -0.136 0.000 1.125 147 R CA 1.290 57.379 56.100 -0.017 0.000 0.966 147 R CB -0.811 29.562 30.300 0.121 0.000 0.861 147 R HN 0.611 nan 8.270 nan 0.000 0.433 148 C N -0.013 119.233 119.300 -0.091 0.000 2.413 148 C HA -0.119 4.347 4.460 0.011 0.000 0.276 148 C C 1.766 176.512 174.990 -0.406 0.000 1.248 148 C CA 0.730 59.614 59.018 -0.223 0.000 1.742 148 C CB -0.615 27.030 27.740 -0.158 0.000 2.017 148 C HN 0.468 nan 8.230 nan 0.000 0.481 149 Y N 0.397 120.637 120.300 -0.100 0.000 2.485 149 Y HA 0.466 5.024 4.550 0.013 0.000 0.260 149 Y C 1.368 177.131 175.900 -0.227 0.000 1.173 149 Y CA 0.586 58.611 58.100 -0.124 0.000 1.252 149 Y CB -0.556 37.846 38.460 -0.097 0.000 1.123 149 Y HN 0.327 nan 8.280 nan 0.000 0.524 150 A N 0.070 122.661 122.820 -0.381 0.000 2.519 150 A HA -0.179 4.147 4.320 0.011 0.000 0.297 150 A C -0.254 177.124 177.584 -0.343 0.000 1.472 150 A CA 0.533 52.049 52.037 -0.867 0.000 0.739 150 A CB -2.272 16.413 19.000 -0.526 0.000 1.096 150 A HN 0.088 nan 8.150 nan 0.000 0.414 151 V N 2.650 122.481 119.914 -0.138 0.000 2.338 151 V HA 0.384 4.510 4.120 0.011 0.000 0.255 151 V C 1.213 177.487 176.094 0.301 0.000 1.082 151 V CA 0.288 62.642 62.300 0.091 0.000 0.951 151 V CB 0.319 32.177 31.823 0.058 0.000 1.102 151 V HN 1.105 nan 8.190 nan 0.000 0.489 152 S N 3.751 119.663 115.700 0.354 0.000 2.661 152 S HA 0.831 5.307 4.470 0.011 0.000 0.265 152 S C 0.464 175.165 174.600 0.170 0.000 1.225 152 S CA 0.097 58.465 58.200 0.281 0.000 0.986 152 S CB 1.361 64.680 63.200 0.197 0.000 1.008 152 S HN 2.038 nan 8.310 nan 0.000 0.565 153 G N -1.039 107.846 108.800 0.142 0.000 2.692 153 G HA2 -0.102 3.865 3.960 0.011 0.000 0.686 153 G HA3 -0.102 3.865 3.960 0.011 0.000 0.686 153 G C -0.937 174.090 174.900 0.211 0.000 1.243 153 G CA -0.440 44.752 45.100 0.152 0.000 0.782 153 G HN 1.224 nan 8.290 nan 0.000 0.625 154 W N 4.158 125.474 121.300 0.027 0.000 2.356 154 W HA 0.601 5.267 4.660 0.010 0.000 0.311 154 W C -1.620 174.915 176.519 0.027 0.000 1.328 154 W CA -2.166 55.193 57.345 0.023 0.000 1.251 154 W CB 1.042 30.512 29.460 0.018 0.000 1.280 154 W HN 0.392 nan 8.180 nan 0.000 0.524 155 P HA -0.032 nan 4.420 nan 0.000 0.234 155 P C 1.481 178.358 177.300 -0.704 0.000 1.167 155 P CA 1.353 64.228 63.100 -0.375 0.000 0.763 155 P CB 0.149 31.706 31.700 -0.239 0.000 0.835 156 G N -0.841 106.968 108.800 -1.651 0.000 2.776 156 G HA2 -0.099 3.868 3.960 0.011 0.000 0.209 156 G HA3 -0.099 3.868 3.960 0.011 0.000 0.209 156 G C 0.713 175.066 174.900 -0.912 0.000 1.145 156 G CA 0.167 44.183 45.100 -1.806 0.000 0.791 156 G HN 0.149 nan 8.290 nan 0.000 0.530 157 K N 0.494 120.611 120.400 -0.472 0.000 2.211 157 K HA 0.241 4.568 4.320 0.011 0.000 0.275 157 K C 0.889 177.431 176.600 -0.098 0.000 1.024 157 K CA -0.532 55.685 56.287 -0.117 0.000 0.887 157 K CB 1.916 34.442 32.500 0.043 0.000 1.084 157 K HN -0.025 nan 8.250 nan 0.000 0.463 158 K N 3.250 123.620 120.400 -0.050 0.000 2.044 158 K HA -0.237 4.089 4.320 0.011 0.000 0.210 158 K C 1.512 178.113 176.600 0.000 0.000 1.049 158 K CA 2.250 58.524 56.287 -0.021 0.000 0.927 158 K CB 0.128 32.626 32.500 -0.003 0.000 0.713 158 K HN 0.700 nan 8.250 nan 0.000 0.443 159 E N -0.307 119.898 120.200 0.007 0.000 2.153 159 E HA -0.153 4.204 4.350 0.011 0.000 0.194 159 E C 1.808 178.417 176.600 0.016 0.000 0.988 159 E CA 1.479 57.889 56.400 0.017 0.000 0.811 159 E CB -0.268 29.445 29.700 0.022 0.000 0.746 159 E HN 0.146 nan 8.360 nan 0.000 0.466 160 V N 1.725 121.641 119.914 0.003 0.000 2.323 160 V HA -0.225 3.901 4.120 0.011 0.000 0.244 160 V C 2.505 178.588 176.094 -0.017 0.000 1.041 160 V CA 2.044 64.342 62.300 -0.002 0.000 1.025 160 V CB -0.586 31.233 31.823 -0.006 0.000 0.656 160 V HN 0.325 nan 8.190 nan 0.000 0.451 161 E N 0.783 120.965 120.200 -0.030 0.000 2.070 161 E HA -0.287 4.070 4.350 0.011 0.000 0.197 161 E C 1.993 178.665 176.600 0.121 0.000 1.004 161 E CA 2.120 58.524 56.400 0.006 0.000 0.805 161 E CB -0.222 29.497 29.700 0.031 0.000 0.744 161 E HN 0.744 nan 8.360 nan 0.000 0.451 162 N N 0.012 118.783 118.700 0.118 0.000 2.166 162 N HA -0.177 4.569 4.740 0.011 0.000 0.186 162 N C 1.887 177.459 175.510 0.105 0.000 1.019 162 N CA 1.011 54.148 53.050 0.143 0.000 0.856 162 N CB -0.084 38.445 38.487 0.070 0.000 0.993 162 N HN 0.082 nan 8.380 nan 0.000 0.426 163 K N 1.450 121.877 120.400 0.045 0.000 2.057 163 K HA -0.096 4.231 4.320 0.011 0.000 0.207 163 K C 1.871 178.464 176.600 -0.012 0.000 1.049 163 K CA 0.894 57.187 56.287 0.009 0.000 0.931 163 K CB -0.017 32.481 32.500 -0.002 0.000 0.714 163 K HN 0.128 nan 8.250 nan 0.000 0.440 164 L N -0.646 120.560 121.223 -0.029 0.000 2.056 164 L HA -0.150 4.196 4.340 0.011 0.000 0.207 164 L C 2.265 179.070 176.870 -0.108 0.000 1.078 164 L CA 1.321 56.098 54.840 -0.105 0.000 0.749 164 L CB -0.443 41.511 42.059 -0.176 0.000 0.901 164 L HN 0.344 nan 8.230 nan 0.000 0.433 165 W N -0.049 121.227 121.300 -0.040 0.000 2.358 165 W HA -0.204 4.463 4.660 0.011 0.000 0.303 165 W C 2.884 179.370 176.519 -0.055 0.000 1.208 165 W CA 1.250 58.575 57.345 -0.035 0.000 1.274 165 W CB -0.285 29.158 29.460 -0.029 0.000 1.138 165 W HN 0.011 nan 8.180 nan 0.000 0.515 166 S N 0.377 116.179 115.700 0.170 0.000 2.356 166 S HA -0.217 4.259 4.470 0.011 0.000 0.223 166 S C 1.702 176.278 174.600 -0.039 0.000 1.032 166 S CA 1.393 59.621 58.200 0.047 0.000 1.005 166 S CB -0.853 62.350 63.200 0.005 0.000 0.867 166 S HN 0.137 nan 8.310 nan 0.000 0.449 167 L N 1.711 122.872 121.223 -0.103 0.000 2.042 167 L HA -0.054 4.293 4.340 0.011 0.000 0.210 167 L C 2.430 179.190 176.870 -0.184 0.000 1.076 167 L CA 1.830 56.533 54.840 -0.229 0.000 0.749 167 L CB -1.257 40.641 42.059 -0.269 0.000 0.893 167 L HN 0.268 nan 8.230 nan 0.000 0.432 168 S N -0.956 114.695 115.700 -0.082 0.000 2.356 168 S HA -0.260 4.217 4.470 0.011 0.000 0.223 168 S C 2.047 176.664 174.600 0.028 0.000 1.032 168 S CA 1.494 59.685 58.200 -0.016 0.000 1.005 168 S CB -0.353 62.846 63.200 -0.001 0.000 0.867 168 S HN 0.630 nan 8.310 nan 0.000 0.449 169 E N 0.218 120.461 120.200 0.071 0.000 2.097 169 E HA -0.251 4.105 4.350 0.011 0.000 0.196 169 E C 2.186 178.748 176.600 -0.063 0.000 1.000 169 E CA 1.508 57.929 56.400 0.034 0.000 0.804 169 E CB -0.180 29.546 29.700 0.044 0.000 0.740 169 E HN 0.641 nan 8.360 nan 0.000 0.454 170 Q N -0.280 119.456 119.800 -0.107 0.000 2.084 170 Q HA -0.144 4.203 4.340 0.011 0.000 0.202 170 Q C 2.369 178.255 176.000 -0.189 0.000 0.978 170 Q CA 1.929 57.641 55.803 -0.153 0.000 0.844 170 Q CB 0.056 28.678 28.738 -0.193 0.000 0.898 170 Q HN 0.413 nan 8.270 nan 0.000 0.426 171 V N -2.966 116.806 119.914 -0.237 0.000 3.406 171 V HA 0.083 4.210 4.120 0.011 0.000 0.263 171 V C 0.776 176.615 176.094 -0.426 0.000 1.172 171 V CA 0.190 62.324 62.300 -0.276 0.000 1.140 171 V CB 0.052 31.589 31.823 -0.477 0.000 0.784 171 V HN -0.009 nan 8.190 nan 0.000 0.467 172 T N 5.423 119.758 114.554 -0.365 0.000 2.737 172 T HA 0.396 4.752 4.350 0.011 0.000 0.296 172 T C -2.010 172.428 174.700 -0.437 0.000 0.922 172 T CA -0.378 61.383 62.100 -0.565 0.000 1.079 172 T CB 1.175 69.991 68.868 -0.087 0.000 0.892 172 T HN 0.517 nan 8.240 nan 0.000 0.514 173 P HA 0.430 nan 4.420 nan 0.000 0.278 173 P C 0.309 177.472 177.300 -0.228 0.000 1.266 173 P CA -0.590 62.330 63.100 -0.300 0.000 0.807 173 P CB 1.153 32.698 31.700 -0.257 0.000 1.094 174 A N 0.957 123.606 122.820 -0.286 0.000 1.871 174 A HA 0.090 4.417 4.320 0.011 0.000 0.211 174 A C 0.965 178.430 177.584 -0.197 0.000 1.207 174 A CA 0.755 52.514 52.037 -0.464 0.000 0.620 174 A CB -0.986 17.451 19.000 -0.937 0.000 0.860 174 A HN 0.384 nan 8.150 nan 0.000 0.450 175 V N 0.936 120.764 119.914 -0.143 0.000 2.493 175 V HA 0.395 4.521 4.120 0.011 0.000 0.292 175 V C 1.508 177.604 176.094 0.005 0.000 1.016 175 V CA 1.225 63.504 62.300 -0.036 0.000 1.097 175 V CB -0.218 31.585 31.823 -0.032 0.000 0.947 175 V HN 1.258 nan 8.190 nan 0.000 0.479 176 G N 3.749 112.580 108.800 0.052 0.000 2.143 176 G HA2 -0.239 3.727 3.960 0.011 0.000 0.248 176 G HA3 -0.239 3.727 3.960 0.011 0.000 0.248 176 G C 0.713 175.678 174.900 0.108 0.000 0.991 176 G CA 0.418 45.567 45.100 0.082 0.000 0.689 176 G HN 0.881 nan 8.290 nan 0.000 0.522 177 V N -0.028 119.950 119.914 0.106 0.000 2.392 177 V HA -0.168 3.958 4.120 0.011 0.000 0.249 177 V C 2.563 178.758 176.094 0.168 0.000 1.059 177 V CA 3.316 65.706 62.300 0.151 0.000 1.051 177 V CB -0.139 31.785 31.823 0.168 0.000 0.658 177 V HN 0.654 nan 8.190 nan 0.000 0.455 178 E N -0.285 119.989 120.200 0.123 0.000 2.106 178 E HA -0.177 4.179 4.350 0.011 0.000 0.192 178 E C 2.398 178.997 176.600 -0.002 0.000 0.984 178 E CA 1.343 57.795 56.400 0.087 0.000 0.806 178 E CB -0.257 29.496 29.700 0.087 0.000 0.750 178 E HN 0.550 nan 8.360 nan 0.000 0.458 179 R N -0.381 120.099 120.500 -0.034 0.000 2.066 179 R HA -0.075 4.271 4.340 0.011 0.000 0.232 179 R C 2.204 178.291 176.300 -0.354 0.000 1.131 179 R CA 1.282 57.202 56.100 -0.300 0.000 0.955 179 R CB -0.386 29.878 30.300 -0.061 0.000 0.851 179 R HN 0.188 nan 8.270 nan 0.000 0.432 180 F N 2.165 122.025 119.950 -0.150 0.000 2.102 180 F HA -0.173 4.358 4.527 0.007 0.000 0.298 180 F C 1.812 177.587 175.800 -0.041 0.000 1.105 180 F CA 1.487 59.455 58.000 -0.053 0.000 1.239 180 F CB -0.121 38.902 39.000 0.038 0.000 0.991 180 F HN -0.057 nan 8.300 nan 0.000 0.474 181 N N 0.310 119.076 118.700 0.109 0.000 2.142 181 N HA -0.184 4.563 4.740 0.011 0.000 0.186 181 N C 1.791 177.262 175.510 -0.066 0.000 1.023 181 N CA 1.259 54.339 53.050 0.049 0.000 0.852 181 N CB -0.654 37.931 38.487 0.163 0.000 0.998 181 N HN 0.356 nan 8.380 nan 0.000 0.424 182 Q N 0.962 120.701 119.800 -0.101 0.000 2.084 182 Q HA 0.069 4.415 4.340 0.011 0.000 0.202 182 Q C 1.811 177.772 176.000 -0.066 0.000 0.978 182 Q CA 1.721 57.483 55.803 -0.069 0.000 0.844 182 Q CB -0.517 28.183 28.738 -0.065 0.000 0.898 182 Q HN 0.335 nan 8.270 nan 0.000 0.426 183 A N 0.053 122.726 122.820 -0.245 0.000 1.908 183 A HA -0.190 4.136 4.320 0.011 0.000 0.218 183 A C 2.016 179.566 177.584 -0.058 0.000 1.181 183 A CA 1.832 53.906 52.037 0.061 0.000 0.627 183 A CB -0.542 18.466 19.000 0.014 0.000 0.818 183 A HN 0.441 nan 8.150 nan 0.000 0.445 184 M N -1.096 118.337 119.600 -0.278 0.000 2.175 184 M HA -0.076 4.411 4.480 0.011 0.000 0.264 184 M C 2.302 178.533 176.300 -0.115 0.000 1.063 184 M CA 1.373 56.520 55.300 -0.255 0.000 1.119 184 M CB -1.081 31.333 32.600 -0.310 0.000 1.377 184 M HN 0.472 nan 8.290 nan 0.000 0.415 185 M N -0.093 119.474 119.600 -0.056 0.000 2.117 185 M HA -0.221 4.266 4.480 0.011 0.000 0.262 185 M C 1.526 177.842 176.300 0.026 0.000 1.065 185 M CA 1.441 56.737 55.300 -0.007 0.000 1.114 185 M CB -0.705 31.911 32.600 0.026 0.000 1.361 185 M HN 0.154 nan 8.290 nan 0.000 0.408 186 D N 0.804 121.260 120.400 0.093 0.000 2.104 186 D HA -0.132 4.515 4.640 0.011 0.000 0.194 186 D C 2.064 178.396 176.300 0.054 0.000 0.994 186 D CA 1.264 55.364 54.000 0.168 0.000 0.830 186 D CB -0.409 40.638 40.800 0.411 0.000 0.959 186 D HN 0.318 nan 8.370 nan 0.000 0.452 187 L N 0.281 121.444 121.223 -0.100 0.000 2.017 187 L HA -0.091 4.256 4.340 0.011 0.000 0.208 187 L C 2.521 179.293 176.870 -0.163 0.000 1.073 187 L CA 1.526 56.199 54.840 -0.278 0.000 0.745 187 L CB -0.701 41.103 42.059 -0.425 0.000 0.894 187 L HN 0.114 nan 8.230 nan 0.000 0.432 188 G N -1.030 107.706 108.800 -0.107 0.000 2.484 188 G HA2 -0.092 3.875 3.960 0.011 0.000 0.218 188 G HA3 -0.092 3.875 3.960 0.011 0.000 0.218 188 G C 1.671 176.541 174.900 -0.051 0.000 1.130 188 G CA 0.696 45.750 45.100 -0.076 0.000 0.784 188 G HN 0.462 nan 8.290 nan 0.000 0.543 189 A N 0.094 122.897 122.820 -0.028 0.000 1.935 189 A HA 0.358 4.685 4.320 0.011 0.000 0.214 189 A C 2.249 179.826 177.584 -0.011 0.000 1.178 189 A CA 1.161 53.192 52.037 -0.009 0.000 0.640 189 A CB -0.053 18.958 19.000 0.019 0.000 0.825 189 A HN 0.361 nan 8.150 nan 0.000 0.447 190 M N -1.972 117.622 119.600 -0.010 0.000 2.449 190 M HA 0.362 4.849 4.480 0.011 0.000 0.262 190 M C 1.347 177.620 176.300 -0.045 0.000 1.152 190 M CA 0.463 55.760 55.300 -0.005 0.000 1.104 190 M CB 0.552 33.182 32.600 0.051 0.000 1.416 190 M HN 0.302 nan 8.290 nan 0.000 0.519 191 I N -1.425 119.088 120.570 -0.094 0.000 3.518 191 I HA 0.025 4.201 4.170 0.011 0.000 0.260 191 I C 0.846 176.860 176.117 -0.171 0.000 1.148 191 I CA 0.178 61.389 61.300 -0.149 0.000 1.440 191 I CB 0.776 38.641 38.000 -0.225 0.000 1.485 191 I HN 0.111 nan 8.210 nan 0.000 0.456 192 C N 3.993 123.192 119.300 -0.169 0.000 2.615 192 C HA 0.312 4.778 4.460 0.011 0.000 0.503 192 C C 1.270 176.197 174.990 -0.105 0.000 1.039 192 C CA -0.568 58.359 59.018 -0.150 0.000 1.226 192 C CB -2.181 25.478 27.740 -0.134 0.000 1.447 192 C HN 0.388 nan 8.230 nan 0.000 0.572 193 T N 0.809 115.295 114.554 -0.113 0.000 2.849 193 T HA 0.313 4.669 4.350 0.011 0.000 0.284 193 T C 1.313 175.981 174.700 -0.053 0.000 1.004 193 T CA -0.543 61.513 62.100 -0.074 0.000 1.021 193 T CB 0.866 69.689 68.868 -0.075 0.000 1.013 193 T HN 0.656 nan 8.240 nan 0.000 0.527 194 R N 0.508 120.996 120.500 -0.020 0.000 2.094 194 R HA -0.011 4.336 4.340 0.011 0.000 0.239 194 R C 1.344 177.654 176.300 0.017 0.000 1.137 194 R CA 1.363 57.469 56.100 0.011 0.000 0.943 194 R CB -0.540 29.771 30.300 0.018 0.000 0.850 194 R HN 0.578 nan 8.270 nan 0.000 0.433 195 S N -0.063 115.634 115.700 -0.005 0.000 2.525 195 S HA 0.255 4.732 4.470 0.011 0.000 0.290 195 S C -0.808 173.750 174.600 -0.069 0.000 1.152 195 S CA -0.672 57.529 58.200 0.002 0.000 1.072 195 S CB 0.691 63.899 63.200 0.014 0.000 1.027 195 S HN 0.258 nan 8.310 nan 0.000 0.500 196 K N 2.036 122.378 120.400 -0.097 0.000 3.689 196 K HA -0.109 4.218 4.320 0.011 0.000 0.276 196 K C -2.504 173.886 176.600 -0.350 0.000 0.932 196 K CA 0.303 56.459 56.287 -0.217 0.000 0.758 196 K CB -1.513 30.930 32.500 -0.096 0.000 1.500 196 K HN 0.475 nan 8.250 nan 0.000 0.448 197 P HA -0.052 nan 4.420 nan 0.000 0.269 197 P C -0.556 176.494 177.300 -0.417 0.000 1.215 197 P CA 0.177 63.019 63.100 -0.429 0.000 0.780 197 P CB 0.570 31.989 31.700 -0.469 0.000 0.898 198 K N 1.461 121.692 120.400 -0.282 0.000 2.502 198 K HA 0.147 4.473 4.320 0.011 0.000 0.244 198 K C 0.827 177.290 176.600 -0.228 0.000 1.249 198 K CA -0.338 55.812 56.287 -0.229 0.000 1.193 198 K CB -0.881 31.522 32.500 -0.161 0.000 1.674 198 K HN 0.405 nan 8.250 nan 0.000 0.302 199 C N -0.031 119.107 119.300 -0.269 0.000 2.411 199 C HA -0.129 4.338 4.460 0.011 0.000 0.279 199 C C 2.332 177.230 174.990 -0.153 0.000 1.288 199 C CA 0.908 59.799 59.018 -0.213 0.000 1.764 199 C CB -0.548 27.073 27.740 -0.198 0.000 1.974 199 C HN 0.640 nan 8.230 nan 0.000 0.498 200 S N 0.674 116.296 115.700 -0.130 0.000 2.447 200 S HA 0.020 4.497 4.470 0.011 0.000 0.233 200 S C 1.368 175.907 174.600 -0.101 0.000 1.006 200 S CA 0.922 59.067 58.200 -0.093 0.000 0.957 200 S CB -0.228 62.930 63.200 -0.070 0.000 0.773 200 S HN 0.626 nan 8.310 nan 0.000 0.507 201 L N 0.372 121.517 121.223 -0.131 0.000 2.628 201 L HA 0.254 4.601 4.340 0.011 0.000 0.229 201 L C 0.531 177.281 176.870 -0.201 0.000 1.137 201 L CA -0.339 54.416 54.840 -0.142 0.000 0.909 201 L CB 0.316 42.296 42.059 -0.130 0.000 1.137 201 L HN 0.292 nan 8.230 nan 0.000 0.470 202 C N 1.467 120.628 119.300 -0.231 0.000 2.319 202 C HA 0.388 4.854 4.460 0.011 0.000 0.335 202 C C -0.840 173.969 174.990 -0.302 0.000 1.274 202 C CA -1.578 57.233 59.018 -0.345 0.000 1.806 202 C CB 0.943 28.502 27.740 -0.302 0.000 2.329 202 C HN 0.125 nan 8.230 nan 0.000 0.524 203 P HA -0.000 nan 4.420 nan 0.000 0.241 203 P C 0.767 177.930 177.300 -0.227 0.000 1.191 203 P CA 1.054 64.022 63.100 -0.220 0.000 0.771 203 P CB 0.061 31.655 31.700 -0.176 0.000 0.929 204 L N 0.162 121.207 121.223 -0.297 0.000 2.592 204 L HA 0.087 4.433 4.340 0.011 0.000 0.227 204 L C 2.678 179.446 176.870 -0.169 0.000 1.127 204 L CA 0.131 54.809 54.840 -0.270 0.000 0.884 204 L CB -0.762 41.090 42.059 -0.345 0.000 1.065 204 L HN 0.009 nan 8.230 nan 0.000 0.457 205 Q N 0.901 120.618 119.800 -0.139 0.000 2.291 205 Q HA -0.194 4.153 4.340 0.011 0.000 0.206 205 Q C 1.451 177.418 176.000 -0.056 0.000 0.976 205 Q CA 1.684 57.434 55.803 -0.088 0.000 0.875 205 Q CB -0.463 28.226 28.738 -0.082 0.000 0.927 205 Q HN 0.573 nan 8.270 nan 0.000 0.450 206 N N 0.849 119.515 118.700 -0.056 0.000 2.459 206 N HA -0.046 4.700 4.740 0.011 0.000 0.181 206 N C 1.327 176.816 175.510 -0.034 0.000 1.046 206 N CA 1.411 54.442 53.050 -0.033 0.000 0.904 206 N CB -0.240 38.233 38.487 -0.022 0.000 0.964 206 N HN 0.349 nan 8.380 nan 0.000 0.444 207 G N -1.058 107.709 108.800 -0.055 0.000 3.342 207 G HA2 0.059 4.026 3.960 0.011 0.000 0.252 207 G HA3 0.059 4.026 3.960 0.011 0.000 0.252 207 G C -0.285 174.557 174.900 -0.097 0.000 1.011 207 G CA -0.182 44.883 45.100 -0.058 0.000 0.869 207 G HN 0.411 nan 8.290 nan 0.000 0.514 208 C N 1.631 120.871 119.300 -0.099 0.000 2.651 208 C HA 0.361 4.827 4.460 0.011 0.000 0.410 208 C C 2.140 177.085 174.990 -0.074 0.000 1.372 208 C CA -0.431 58.518 59.018 -0.114 0.000 1.707 208 C CB -1.045 26.648 27.740 -0.078 0.000 2.501 208 C HN 0.448 nan 8.230 nan 0.000 0.598 209 I N 5.062 125.565 120.570 -0.112 0.000 2.315 209 I HA -0.097 4.080 4.170 0.011 0.000 0.248 209 I C 2.573 178.683 176.117 -0.011 0.000 1.117 209 I CA 1.669 62.927 61.300 -0.071 0.000 1.404 209 I CB -0.457 37.476 38.000 -0.112 0.000 1.071 209 I HN 0.871 nan 8.210 nan 0.000 0.419 210 A N 0.851 123.673 122.820 0.003 0.000 1.902 210 A HA -0.166 4.161 4.320 0.011 0.000 0.217 210 A C 2.544 180.264 177.584 0.227 0.000 1.181 210 A CA 1.883 54.022 52.037 0.169 0.000 0.623 210 A CB -0.804 18.380 19.000 0.308 0.000 0.818 210 A HN 0.425 nan 8.150 nan 0.000 0.443 211 A N -0.231 122.723 122.820 0.223 0.000 1.930 211 A HA 0.201 4.527 4.320 0.011 0.000 0.217 211 A C 2.457 180.141 177.584 0.166 0.000 1.175 211 A CA 1.883 54.087 52.037 0.278 0.000 0.627 211 A CB -0.908 18.174 19.000 0.136 0.000 0.815 211 A HN 1.058 nan 8.150 nan 0.000 0.443 212 A N -0.074 122.793 122.820 0.078 0.000 1.972 212 A HA -0.127 4.200 4.320 0.011 0.000 0.219 212 A C 1.639 179.237 177.584 0.023 0.000 1.169 212 A CA 1.501 53.563 52.037 0.042 0.000 0.635 212 A CB -0.357 18.654 19.000 0.017 0.000 0.810 212 A HN 0.565 nan 8.150 nan 0.000 0.446 213 N N -0.664 118.040 118.700 0.007 0.000 2.203 213 N HA -0.013 4.733 4.740 0.011 0.000 0.207 213 N C -0.002 175.412 175.510 -0.160 0.000 1.130 213 N CA 0.346 53.368 53.050 -0.046 0.000 0.861 213 N CB 0.166 38.642 38.487 -0.020 0.000 1.005 213 N HN 0.470 nan 8.380 nan 0.000 0.507 214 N N 1.218 119.783 118.700 -0.225 0.000 2.716 214 N HA -0.190 4.556 4.740 0.011 0.000 0.250 214 N C -0.361 174.481 175.510 -1.115 0.000 1.033 214 N CA 0.824 53.411 53.050 -0.771 0.000 0.727 214 N CB -1.197 37.001 38.487 -0.482 0.000 0.950 214 N HN 0.272 nan 8.380 nan 0.000 0.541 215 S N -2.039 113.260 115.700 -0.667 0.000 2.651 215 S HA 0.227 4.704 4.470 0.011 0.000 0.246 215 S C 1.340 175.801 174.600 -0.231 0.000 1.039 215 S CA -0.169 57.777 58.200 -0.424 0.000 1.013 215 S CB -0.967 62.170 63.200 -0.104 0.000 0.861 215 S HN 0.501 nan 8.310 nan 0.000 0.485 216 W N 1.042 122.405 121.300 0.106 0.000 2.364 216 W HA 0.158 4.821 4.660 0.005 0.000 0.281 216 W C 1.814 178.368 176.519 0.057 0.000 1.219 216 W CA 0.613 58.035 57.345 0.129 0.000 1.220 216 W CB -0.952 28.547 29.460 0.066 0.000 1.127 216 W HN 0.382 nan 8.180 nan 0.000 0.556 217 A N 1.124 123.941 122.820 -0.005 0.000 2.121 217 A HA 0.012 4.338 4.320 0.011 0.000 0.218 217 A C 1.946 179.467 177.584 -0.106 0.000 1.154 217 A CA 1.134 53.183 52.037 0.021 0.000 0.679 217 A CB -0.768 18.208 19.000 -0.041 0.000 0.795 217 A HN 0.483 nan 8.150 nan 0.000 0.458 218 L N -1.764 119.274 121.223 -0.310 0.000 2.492 218 L HA 0.079 4.426 4.340 0.011 0.000 0.223 218 L C -0.348 176.174 176.870 -0.580 0.000 1.132 218 L CA 0.181 54.680 54.840 -0.569 0.000 0.850 218 L CB -0.212 41.228 42.059 -1.031 0.000 0.966 218 L HN 0.405 nan 8.230 nan 0.000 0.454 219 Y N -0.874 119.465 120.300 0.065 0.000 2.391 219 Y HA 0.465 5.023 4.550 0.014 0.000 0.341 219 Y C -2.285 173.663 175.900 0.080 0.000 0.965 219 Y CA -3.564 54.580 58.100 0.073 0.000 1.067 219 Y CB 0.665 39.170 38.460 0.074 0.000 1.199 219 Y HN -0.212 nan 8.280 nan 0.000 0.450 220 P HA 0.159 nan 4.420 nan 0.000 0.274 220 P C 0.357 177.748 177.300 0.151 0.000 1.260 220 P CA -0.312 62.904 63.100 0.194 0.000 0.793 220 P CB 0.692 32.473 31.700 0.134 0.000 1.048 221 G N 0.365 109.262 108.800 0.162 0.000 2.569 221 G HA2 0.215 4.182 3.960 0.011 0.000 0.249 221 G HA3 0.215 4.182 3.960 0.011 0.000 0.249 221 G C -0.366 174.654 174.900 0.201 0.000 1.216 221 G CA -0.454 44.728 45.100 0.135 0.000 0.845 221 G HN 0.338 nan 8.290 nan 0.000 0.568 222 K N -0.014 120.441 120.400 0.092 0.000 2.109 222 K HA 0.250 4.577 4.320 0.011 0.000 0.243 222 K C 0.382 176.843 176.600 -0.233 0.000 1.006 222 K CA -0.700 55.595 56.287 0.012 0.000 0.917 222 K CB 1.264 33.737 32.500 -0.044 0.000 1.081 222 K HN 0.438 nan 8.250 nan 0.000 0.468 223 K N 2.300 122.311 120.400 -0.648 0.000 2.451 223 K HA 0.066 4.392 4.320 0.011 0.000 0.280 223 K C -2.057 174.212 176.600 -0.553 0.000 1.020 223 K CA -1.069 54.502 56.287 -1.194 0.000 1.008 223 K CB 0.223 31.959 32.500 -1.274 0.000 0.917 223 K HN 0.270 nan 8.250 nan 0.000 0.478 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 62.971 63.100 -0.214 0.000 0.800 224 P CB 0.000 31.621 31.700 -0.132 0.000 0.726