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 3kb8_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMMNQDIEKV LISEEQIQEK VLELGAIIAE DYKNTVPLAI GVLKGAMPFM DATA SEQUENCE ADLLKRTDTY LEMDFMAVSS YGHSTVSTGE VKILKDLDTS VEGRDILIVE DATA SEQUENCE DIIDSGLTLS YLVDLFKYRK AKSVKIVTLL DKPTGRKVDL KADYVGFTVP DATA SEQUENCE HEFVVGYGLD YKEQYRNLPY VGVLKPSVYS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.607 177.584 0.039 0.000 1.274 0 A CA 0.000 52.057 52.037 0.033 0.000 0.836 0 A CB 0.000 19.014 19.000 0.023 0.000 0.831 1 M N -0.081 119.550 119.600 0.051 0.000 2.664 1 M HA 0.505 4.985 4.480 0.000 0.000 0.314 1 M C 1.184 177.540 176.300 0.094 0.000 1.200 1 M CA -0.579 54.757 55.300 0.060 0.000 0.916 1 M CB 1.116 33.751 32.600 0.058 0.000 1.717 1 M HN 0.308 nan 8.290 nan 0.000 0.470 2 M N 0.869 120.536 119.600 0.112 0.000 2.108 2 M HA -0.223 4.257 4.480 0.000 0.000 0.261 2 M C 1.216 177.644 176.300 0.212 0.000 1.066 2 M CA 1.715 57.130 55.300 0.192 0.000 1.107 2 M CB -0.505 32.206 32.600 0.185 0.000 1.356 2 M HN 0.651 nan 8.290 nan 0.000 0.406 3 N N 0.515 119.322 118.700 0.179 0.000 2.258 3 N HA -0.223 4.517 4.740 0.000 0.000 0.187 3 N C 1.579 177.161 175.510 0.120 0.000 1.012 3 N CA 1.192 54.350 53.050 0.179 0.000 0.870 3 N CB -0.437 38.139 38.487 0.148 0.000 0.977 3 N HN 0.387 nan 8.380 nan 0.000 0.434 4 Q N 0.721 120.581 119.800 0.099 0.000 2.364 4 Q HA -0.082 4.258 4.340 0.000 0.000 0.209 4 Q C 0.145 176.184 176.000 0.065 0.000 0.977 4 Q CA 1.326 57.169 55.803 0.068 0.000 0.885 4 Q CB 0.054 28.827 28.738 0.059 0.000 0.941 4 Q HN 0.208 nan 8.270 nan 0.000 0.464 5 D N -0.669 119.790 120.400 0.099 0.000 2.360 5 D HA 0.095 4.735 4.640 0.000 0.000 0.210 5 D C -0.284 176.022 176.300 0.010 0.000 1.047 5 D CA 0.116 54.157 54.000 0.069 0.000 0.854 5 D CB 0.420 41.318 40.800 0.162 0.000 0.936 5 D HN 0.238 nan 8.370 nan 0.000 0.514 6 I N 1.455 122.054 120.570 0.048 0.000 2.304 6 I HA 0.083 4.253 4.170 0.000 0.000 0.291 6 I C 1.520 177.654 176.117 0.028 0.000 1.018 6 I CA -0.070 61.258 61.300 0.046 0.000 1.260 6 I CB 1.615 39.704 38.000 0.147 0.000 1.390 6 I HN -0.073 nan 8.210 nan 0.000 0.475 7 E N 5.622 125.829 120.200 0.012 0.000 2.158 7 E HA -0.064 4.286 4.350 0.000 0.000 0.191 7 E C 0.409 177.011 176.600 0.003 0.000 0.982 7 E CA 0.809 57.211 56.400 0.003 0.000 0.823 7 E CB 0.631 30.332 29.700 0.001 0.000 0.766 7 E HN 0.567 nan 8.360 nan 0.000 0.468 8 K N -0.456 119.952 120.400 0.013 0.000 2.583 8 K HA 0.153 4.473 4.320 0.000 0.000 0.260 8 K C -1.721 174.877 176.600 -0.004 0.000 0.931 8 K CA -0.524 55.759 56.287 -0.007 0.000 0.849 8 K CB 1.758 34.257 32.500 -0.001 0.000 1.347 8 K HN -0.159 nan 8.250 nan 0.000 0.425 9 V N 6.412 126.282 119.914 -0.073 0.000 2.427 9 V HA 0.103 4.223 4.120 0.000 0.000 0.268 9 V C 1.324 177.374 176.094 -0.074 0.000 1.046 9 V CA -0.109 62.125 62.300 -0.109 0.000 0.970 9 V CB 0.803 32.434 31.823 -0.320 0.000 1.001 9 V HN 0.798 nan 8.190 nan 0.000 0.476 10 L N 5.286 126.486 121.223 -0.039 0.000 2.127 10 L HA 0.269 4.609 4.340 0.000 0.000 0.203 10 L C 0.413 177.193 176.870 -0.149 0.000 1.080 10 L CA 1.225 56.019 54.840 -0.077 0.000 0.768 10 L CB 0.211 42.226 42.059 -0.074 0.000 0.924 10 L HN 0.475 nan 8.230 nan 0.000 0.444 11 I N -0.477 119.989 120.570 -0.175 0.000 2.468 11 I HA 0.146 4.316 4.170 0.000 0.000 0.285 11 I C 0.054 176.063 176.117 -0.179 0.000 1.039 11 I CA -0.483 60.635 61.300 -0.304 0.000 1.074 11 I CB 1.880 39.524 38.000 -0.594 0.000 1.228 11 I HN -0.002 nan 8.210 nan 0.000 0.436 12 S N 3.384 118.989 115.700 -0.158 0.000 2.593 12 S HA 0.143 4.613 4.470 0.000 0.000 0.269 12 S C 1.069 175.630 174.600 -0.064 0.000 1.334 12 S CA -0.313 57.827 58.200 -0.100 0.000 1.015 12 S CB 1.758 64.898 63.200 -0.100 0.000 0.912 12 S HN 0.809 nan 8.310 nan 0.000 0.541 13 E N 0.789 120.987 120.200 -0.003 0.000 2.070 13 E HA -0.293 4.057 4.350 0.000 0.000 0.197 13 E C 1.884 178.471 176.600 -0.023 0.000 1.004 13 E CA 1.737 58.130 56.400 -0.011 0.000 0.805 13 E CB -0.263 29.469 29.700 0.053 0.000 0.744 13 E HN 0.907 nan 8.360 nan 0.000 0.451 14 E N 0.047 120.243 120.200 -0.008 0.000 2.085 14 E HA -0.274 4.076 4.350 0.000 0.000 0.194 14 E C 2.202 178.818 176.600 0.026 0.000 0.994 14 E CA 1.518 57.923 56.400 0.008 0.000 0.801 14 E CB -0.005 29.697 29.700 0.004 0.000 0.743 14 E HN 0.366 nan 8.360 nan 0.000 0.453 15 Q N 0.122 119.932 119.800 0.017 0.000 2.084 15 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 15 Q C 2.337 178.449 176.000 0.188 0.000 0.978 15 Q CA 1.636 57.494 55.803 0.091 0.000 0.844 15 Q CB -0.084 28.665 28.738 0.019 0.000 0.898 15 Q HN 0.427 nan 8.270 nan 0.000 0.426 16 I N 0.551 121.157 120.570 0.060 0.000 2.179 16 I HA -0.313 3.857 4.170 0.000 0.000 0.242 16 I C 2.342 178.511 176.117 0.086 0.000 1.088 16 I CA 1.294 62.635 61.300 0.068 0.000 1.357 16 I CB -0.264 37.587 38.000 -0.249 0.000 1.051 16 I HN 0.261 nan 8.210 nan 0.000 0.409 17 Q N 0.230 120.054 119.800 0.040 0.000 2.135 17 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 17 Q C 2.139 178.184 176.000 0.075 0.000 0.981 17 Q CA 1.744 57.585 55.803 0.063 0.000 0.856 17 Q CB -0.180 28.586 28.738 0.046 0.000 0.902 17 Q HN 0.507 nan 8.270 nan 0.000 0.425 18 E N 0.740 120.986 120.200 0.078 0.000 2.072 18 E HA -0.214 4.136 4.350 0.000 0.000 0.191 18 E C 1.845 178.484 176.600 0.066 0.000 0.985 18 E CA 0.933 57.374 56.400 0.067 0.000 0.801 18 E CB 0.182 29.923 29.700 0.068 0.000 0.750 18 E HN -0.012 nan 8.360 nan 0.000 0.452 19 K N 0.038 120.494 120.400 0.095 0.000 2.097 19 K HA -0.074 4.246 4.320 0.000 0.000 0.205 19 K C 1.872 178.512 176.600 0.067 0.000 1.050 19 K CA 0.899 57.200 56.287 0.022 0.000 0.938 19 K CB -0.216 32.235 32.500 -0.083 0.000 0.718 19 K HN 0.003 nan 8.250 nan 0.000 0.442 20 V N 0.860 120.857 119.914 0.139 0.000 2.490 20 V HA -0.198 3.922 4.120 0.000 0.000 0.250 20 V C 2.112 178.246 176.094 0.067 0.000 1.061 20 V CA 1.423 63.818 62.300 0.159 0.000 1.064 20 V CB -0.392 31.551 31.823 0.201 0.000 0.670 20 V HN 0.282 nan 8.190 nan 0.000 0.461 21 L N 0.276 121.530 121.223 0.051 0.000 2.056 21 L HA -0.145 4.195 4.340 0.000 0.000 0.207 21 L C 2.484 179.360 176.870 0.010 0.000 1.078 21 L CA 2.281 57.135 54.840 0.023 0.000 0.749 21 L CB -0.624 41.450 42.059 0.025 0.000 0.901 21 L HN 0.470 nan 8.230 nan 0.000 0.433 22 E N -0.615 119.594 120.200 0.014 0.000 2.047 22 E HA -0.222 4.128 4.350 0.000 0.000 0.191 22 E C 2.216 178.816 176.600 0.000 0.000 0.987 22 E CA 1.446 57.849 56.400 0.005 0.000 0.799 22 E CB -0.202 29.497 29.700 -0.002 0.000 0.752 22 E HN 0.563 nan 8.360 nan 0.000 0.449 23 L N 0.295 121.522 121.223 0.006 0.000 2.056 23 L HA -0.059 4.281 4.340 0.000 0.000 0.207 23 L C 2.711 179.534 176.870 -0.077 0.000 1.078 23 L CA 1.093 55.924 54.840 -0.014 0.000 0.749 23 L CB -0.698 41.388 42.059 0.045 0.000 0.901 23 L HN 0.314 nan 8.230 nan 0.000 0.433 24 G N -0.219 108.543 108.800 -0.063 0.000 2.442 24 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 24 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 24 G C 1.748 176.606 174.900 -0.070 0.000 1.141 24 G CA 0.925 45.973 45.100 -0.087 0.000 0.763 24 G HN 0.479 nan 8.290 nan 0.000 0.554 25 A N 0.595 123.391 122.820 -0.041 0.000 1.897 25 A HA 0.151 4.471 4.320 0.000 0.000 0.215 25 A C 2.396 179.969 177.584 -0.018 0.000 1.181 25 A CA 1.076 53.099 52.037 -0.024 0.000 0.620 25 A CB -0.284 18.710 19.000 -0.010 0.000 0.821 25 A HN 0.359 nan 8.150 nan 0.000 0.443 26 I N -0.373 120.185 120.570 -0.020 0.000 2.179 26 I HA -0.269 3.901 4.170 0.000 0.000 0.242 26 I C 2.293 178.394 176.117 -0.027 0.000 1.088 26 I CA 1.458 62.760 61.300 0.003 0.000 1.357 26 I CB -0.330 37.693 38.000 0.038 0.000 1.051 26 I HN 0.293 nan 8.210 nan 0.000 0.409 27 I N 0.666 121.159 120.570 -0.129 0.000 2.252 27 I HA -0.247 3.923 4.170 0.000 0.000 0.245 27 I C 2.786 178.936 176.117 0.056 0.000 1.102 27 I CA 1.225 62.458 61.300 -0.112 0.000 1.385 27 I CB -0.442 37.391 38.000 -0.278 0.000 1.064 27 I HN 0.157 nan 8.210 nan 0.000 0.414 28 A N 0.269 123.087 122.820 -0.004 0.000 1.908 28 A HA -0.288 4.032 4.320 0.000 0.000 0.218 28 A C 2.314 179.932 177.584 0.057 0.000 1.181 28 A CA 2.140 54.188 52.037 0.019 0.000 0.627 28 A CB -0.640 18.349 19.000 -0.018 0.000 0.818 28 A HN 0.519 nan 8.150 nan 0.000 0.445 29 E N -0.352 119.871 120.200 0.039 0.000 2.047 29 E HA -0.207 4.143 4.350 0.000 0.000 0.191 29 E C 1.237 177.853 176.600 0.027 0.000 0.987 29 E CA 1.214 57.634 56.400 0.032 0.000 0.799 29 E CB -0.121 29.592 29.700 0.022 0.000 0.752 29 E HN 0.507 nan 8.360 nan 0.000 0.449 30 D N -0.403 120.013 120.400 0.026 0.000 2.178 30 D HA -0.158 4.482 4.640 0.000 0.000 0.201 30 D C 0.552 176.712 176.300 -0.232 0.000 0.980 30 D CA 1.092 55.039 54.000 -0.089 0.000 0.842 30 D CB -0.033 40.720 40.800 -0.078 0.000 0.948 30 D HN 0.362 nan 8.370 nan 0.000 0.472 31 Y N 0.349 120.655 120.300 0.009 0.000 2.708 31 Y HA 0.135 4.685 4.550 0.000 0.000 0.287 31 Y C 1.699 177.608 175.900 0.015 0.000 1.145 31 Y CA -0.492 57.613 58.100 0.007 0.000 1.249 31 Y CB 0.176 38.629 38.460 -0.012 0.000 1.152 31 Y HN -0.066 nan 8.280 nan 0.000 0.532 32 K N -0.804 119.665 120.400 0.114 0.000 2.103 32 K HA -0.181 4.139 4.320 0.000 0.000 0.207 32 K C 1.052 177.705 176.600 0.088 0.000 1.048 32 K CA 1.966 58.310 56.287 0.095 0.000 0.930 32 K CB -0.075 32.458 32.500 0.056 0.000 0.716 32 K HN 0.112 nan 8.250 nan 0.000 0.444 33 N N 0.687 119.423 118.700 0.059 0.000 2.300 33 N HA -0.032 4.708 4.740 0.000 0.000 0.179 33 N C 0.057 175.588 175.510 0.036 0.000 1.016 33 N CA 1.422 54.493 53.050 0.036 0.000 0.876 33 N CB 0.278 38.772 38.487 0.011 0.000 0.979 33 N HN 0.542 nan 8.380 nan 0.000 0.432 34 T N -2.961 111.634 114.554 0.069 0.000 2.933 34 T HA 0.358 4.708 4.350 0.000 0.000 0.305 34 T C -0.486 174.271 174.700 0.095 0.000 1.092 34 T CA -0.940 61.194 62.100 0.057 0.000 1.008 34 T CB 2.263 71.158 68.868 0.045 0.000 1.102 34 T HN -0.137 nan 8.240 nan 0.000 0.469 35 V N 4.589 124.534 119.914 0.052 0.000 2.421 35 V HA 0.434 4.554 4.120 0.000 0.000 0.271 35 V C -2.168 173.929 176.094 0.005 0.000 1.031 35 V CA -1.321 61.007 62.300 0.047 0.000 1.032 35 V CB -0.051 31.793 31.823 0.036 0.000 1.009 35 V HN 0.861 nan 8.190 nan 0.000 0.477 36 P HA 0.281 nan 4.420 nan 0.000 0.279 36 P C -1.000 176.206 177.300 -0.157 0.000 1.276 36 P CA -0.828 62.208 63.100 -0.107 0.000 0.801 36 P CB 1.323 32.835 31.700 -0.314 0.000 1.127 37 L N 0.709 121.827 121.223 -0.175 0.000 2.262 37 L HA 0.584 4.924 4.340 0.000 0.000 0.288 37 L C -0.422 176.293 176.870 -0.258 0.000 1.035 37 L CA -0.738 53.980 54.840 -0.203 0.000 0.820 37 L CB -0.092 41.847 42.059 -0.201 0.000 1.204 37 L HN 0.429 nan 8.230 nan 0.000 0.424 38 A N 7.011 129.666 122.820 -0.275 0.000 2.252 38 A HA 0.694 5.014 4.320 0.000 0.000 0.309 38 A C -0.457 176.927 177.584 -0.333 0.000 1.285 38 A CA -0.356 51.504 52.037 -0.295 0.000 0.900 38 A CB -0.081 18.742 19.000 -0.295 0.000 1.157 38 A HN 0.711 nan 8.150 nan 0.000 0.536 39 I N 2.411 122.811 120.570 -0.284 0.000 2.433 39 I HA 0.516 4.687 4.170 0.000 0.000 0.292 39 I C 0.706 176.711 176.117 -0.186 0.000 1.001 39 I CA -0.467 60.662 61.300 -0.285 0.000 1.119 39 I CB 2.332 40.203 38.000 -0.215 0.000 1.289 39 I HN 0.683 nan 8.210 nan 0.000 0.438 40 G N 4.616 113.279 108.800 -0.228 0.000 2.415 40 G HA2 0.501 4.461 3.960 0.000 0.000 0.327 40 G HA3 0.501 4.461 3.960 0.000 0.000 0.327 40 G C -1.148 173.844 174.900 0.152 0.000 1.182 40 G CA -0.484 44.623 45.100 0.012 0.000 0.924 40 G HN 0.395 nan 8.290 nan 0.000 0.470 41 V N 5.109 125.112 119.914 0.148 0.000 2.364 41 V HA 0.451 4.571 4.120 0.000 0.000 0.272 41 V C 0.334 176.507 176.094 0.132 0.000 1.036 41 V CA -0.718 61.669 62.300 0.144 0.000 0.880 41 V CB 0.044 31.937 31.823 0.117 0.000 0.991 41 V HN 0.562 nan 8.190 nan 0.000 0.460 42 L N 6.674 127.972 121.223 0.126 0.000 2.467 42 L HA 0.306 4.646 4.340 0.000 0.000 0.270 42 L C 1.267 178.161 176.870 0.041 0.000 1.205 42 L CA 0.139 55.022 54.840 0.072 0.000 0.828 42 L CB 0.393 42.474 42.059 0.035 0.000 1.101 42 L HN 0.669 nan 8.230 nan 0.000 0.479 43 K N 1.468 121.881 120.400 0.020 0.000 2.313 43 K HA 0.076 4.396 4.320 0.000 0.000 0.197 43 K C 1.894 178.503 176.600 0.016 0.000 1.061 43 K CA 0.671 56.962 56.287 0.007 0.000 0.980 43 K CB 0.078 32.570 32.500 -0.014 0.000 0.888 43 K HN 0.883 nan 8.250 nan 0.000 0.502 44 G N 1.561 110.374 108.800 0.022 0.000 2.479 44 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 44 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 44 G C 1.477 176.400 174.900 0.038 0.000 1.115 44 G CA 0.988 46.101 45.100 0.022 0.000 0.757 44 G HN 0.325 nan 8.290 nan 0.000 0.560 45 A N 0.111 122.977 122.820 0.076 0.000 2.169 45 A HA 0.313 4.633 4.320 0.000 0.000 0.212 45 A C 2.086 179.736 177.584 0.109 0.000 1.153 45 A CA 1.040 53.154 52.037 0.128 0.000 0.756 45 A CB -0.278 18.815 19.000 0.154 0.000 0.813 45 A HN 0.374 nan 8.150 nan 0.000 0.471 46 M N 0.570 120.208 119.600 0.062 0.000 2.082 46 M HA -0.142 4.338 4.480 0.000 0.000 0.258 46 M C -0.901 175.382 176.300 -0.028 0.000 1.071 46 M CA 2.466 57.790 55.300 0.040 0.000 1.103 46 M CB -1.187 31.403 32.600 -0.018 0.000 1.307 46 M HN 0.160 nan 8.290 nan 0.000 0.409 47 P HA -0.179 nan 4.420 nan 0.000 0.215 47 P C 1.496 178.637 177.300 -0.265 0.000 1.153 47 P CA 1.311 64.233 63.100 -0.297 0.000 0.853 47 P CB -0.505 30.826 31.700 -0.615 0.000 0.788 48 F N -0.109 119.613 119.950 -0.380 0.000 2.134 48 F HA -0.130 4.397 4.527 0.000 0.000 0.299 48 F C 2.301 178.113 175.800 0.019 0.000 1.097 48 F CA 1.374 59.343 58.000 -0.052 0.000 1.264 48 F CB -0.892 38.151 39.000 0.072 0.000 1.001 48 F HN -0.226 nan 8.300 nan 0.000 0.479 49 M N 0.090 119.609 119.600 -0.134 0.000 2.117 49 M HA -0.130 4.350 4.480 0.000 0.000 0.262 49 M C 2.254 178.457 176.300 -0.161 0.000 1.065 49 M CA 2.099 57.263 55.300 -0.226 0.000 1.114 49 M CB -0.411 32.157 32.600 -0.053 0.000 1.361 49 M HN 0.203 nan 8.290 nan 0.000 0.408 50 A N 0.337 123.119 122.820 -0.063 0.000 1.877 50 A HA -0.193 4.127 4.320 0.000 0.000 0.216 50 A C 1.660 179.220 177.584 -0.041 0.000 1.186 50 A CA 2.175 54.193 52.037 -0.032 0.000 0.620 50 A CB -0.904 18.092 19.000 -0.006 0.000 0.822 50 A HN 0.598 nan 8.150 nan 0.000 0.443 51 D N -0.754 119.640 120.400 -0.011 0.000 2.194 51 D HA -0.042 4.598 4.640 0.000 0.000 0.204 51 D C 1.815 178.095 176.300 -0.034 0.000 0.964 51 D CA 0.857 54.881 54.000 0.040 0.000 0.846 51 D CB -0.276 40.639 40.800 0.192 0.000 0.962 51 D HN 0.364 nan 8.370 nan 0.000 0.490 52 L N 0.381 121.500 121.223 -0.174 0.000 2.056 52 L HA -0.044 4.296 4.340 0.000 0.000 0.207 52 L C 2.001 178.747 176.870 -0.207 0.000 1.078 52 L CA 1.342 56.019 54.840 -0.271 0.000 0.749 52 L CB -0.276 41.389 42.059 -0.657 0.000 0.901 52 L HN -0.032 nan 8.230 nan 0.000 0.433 53 L N -0.686 120.416 121.223 -0.202 0.000 2.156 53 L HA -0.156 4.184 4.340 0.000 0.000 0.208 53 L C 2.540 179.340 176.870 -0.117 0.000 1.095 53 L CA 1.057 55.797 54.840 -0.167 0.000 0.770 53 L CB -0.577 41.383 42.059 -0.165 0.000 0.914 53 L HN 0.287 nan 8.230 nan 0.000 0.439 54 K N 0.288 120.636 120.400 -0.087 0.000 2.209 54 K HA -0.112 4.208 4.320 0.000 0.000 0.204 54 K C 1.579 178.145 176.600 -0.057 0.000 1.048 54 K CA 0.975 57.226 56.287 -0.059 0.000 0.940 54 K CB 0.217 32.698 32.500 -0.031 0.000 0.729 54 K HN 0.177 nan 8.250 nan 0.000 0.451 55 R N 0.015 120.478 120.500 -0.062 0.000 2.427 55 R HA 0.085 4.425 4.340 0.000 0.000 0.262 55 R C -0.259 176.000 176.300 -0.068 0.000 0.943 55 R CA 0.230 56.300 56.100 -0.050 0.000 1.081 55 R CB 0.909 31.191 30.300 -0.030 0.000 1.166 55 R HN -0.058 nan 8.270 nan 0.000 0.534 56 T N 1.480 115.979 114.554 -0.092 0.000 3.042 56 T HA 0.056 4.406 4.350 0.000 0.000 0.356 56 T C -0.391 174.248 174.700 -0.101 0.000 1.233 56 T CA -0.454 61.584 62.100 -0.103 0.000 1.038 56 T CB 1.149 69.932 68.868 -0.140 0.000 1.089 56 T HN -0.082 nan 8.240 nan 0.000 0.531 57 D N 3.021 123.371 120.400 -0.084 0.000 2.600 57 D HA 0.207 4.847 4.640 0.000 0.000 0.226 57 D C -0.036 176.199 176.300 -0.108 0.000 1.119 57 D CA 0.504 54.445 54.000 -0.099 0.000 1.051 57 D CB -0.038 40.719 40.800 -0.072 0.000 1.106 57 D HN 0.415 nan 8.370 nan 0.000 0.491 58 T N 1.162 115.632 114.554 -0.141 0.000 2.830 58 T HA 0.210 4.560 4.350 0.000 0.000 0.322 58 T C -1.208 173.396 174.700 -0.160 0.000 1.501 58 T CA -0.637 61.395 62.100 -0.114 0.000 1.036 58 T CB 0.167 69.041 68.868 0.010 0.000 1.379 58 T HN -0.018 nan 8.240 nan 0.000 0.493 59 Y N 3.249 123.531 120.300 -0.029 0.000 2.544 59 Y HA 0.468 5.018 4.550 -0.001 0.000 0.330 59 Y C 0.544 176.407 175.900 -0.061 0.000 1.136 59 Y CA 0.006 58.083 58.100 -0.039 0.000 1.417 59 Y CB 0.233 38.677 38.460 -0.026 0.000 1.229 59 Y HN 0.542 nan 8.280 nan 0.000 0.532 60 L N 0.132 121.376 121.223 0.035 0.000 2.671 60 L HA 0.694 5.034 4.340 0.000 0.000 0.259 60 L C -1.168 175.670 176.870 -0.053 0.000 1.021 60 L CA -1.351 53.462 54.840 -0.045 0.000 0.871 60 L CB 2.235 44.215 42.059 -0.133 0.000 1.472 60 L HN 0.484 nan 8.230 nan 0.000 0.410 61 E N 1.337 121.484 120.200 -0.089 0.000 2.212 61 E HA 0.717 5.067 4.350 0.000 0.000 0.268 61 E C -1.444 175.063 176.600 -0.155 0.000 0.902 61 E CA -0.834 55.510 56.400 -0.093 0.000 0.779 61 E CB 1.655 31.307 29.700 -0.079 0.000 1.172 61 E HN 0.756 nan 8.360 nan 0.000 0.409 62 M N 2.851 122.356 119.600 -0.159 0.000 2.472 62 M HA 0.428 4.908 4.480 0.000 0.000 0.331 62 M C -0.702 175.401 176.300 -0.328 0.000 1.170 62 M CA -0.692 54.440 55.300 -0.281 0.000 1.009 62 M CB 1.701 34.157 32.600 -0.240 0.000 1.672 62 M HN 0.487 nan 8.290 nan 0.000 0.453 63 D N 0.754 120.802 120.400 -0.585 0.000 2.643 63 D HA 0.651 5.291 4.640 0.000 0.000 0.283 63 D C -1.917 173.863 176.300 -0.867 0.000 1.242 63 D CA -0.179 53.540 54.000 -0.467 0.000 0.863 63 D CB 2.086 42.756 40.800 -0.217 0.000 1.382 63 D HN 0.384 nan 8.370 nan 0.000 0.444 64 F N 0.015 119.956 119.950 -0.015 0.000 2.601 64 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 64 F C 0.040 175.856 175.800 0.027 0.000 1.089 64 F CA -0.734 57.269 58.000 0.004 0.000 0.940 64 F CB 1.913 40.911 39.000 -0.003 0.000 1.273 64 F HN 0.008 nan 8.300 nan 0.000 0.450 65 M N 1.827 121.562 119.600 0.224 0.000 2.602 65 M HA 0.828 5.308 4.480 0.000 0.000 0.312 65 M C -1.025 175.357 176.300 0.136 0.000 1.181 65 M CA -0.900 54.500 55.300 0.167 0.000 0.910 65 M CB 2.539 35.241 32.600 0.170 0.000 1.723 65 M HN 0.707 nan 8.290 nan 0.000 0.459 66 A N 1.681 124.556 122.820 0.093 0.000 2.371 66 A HA 0.891 5.211 4.320 0.000 0.000 0.311 66 A C -1.016 176.587 177.584 0.032 0.000 1.068 66 A CA -0.670 51.399 52.037 0.053 0.000 0.744 66 A CB 1.350 20.369 19.000 0.031 0.000 1.239 66 A HN 0.796 nan 8.150 nan 0.000 0.435 67 V N -0.206 119.712 119.914 0.006 0.000 3.078 67 V HA 0.981 5.101 4.120 0.000 0.000 0.311 67 V C -0.315 175.735 176.094 -0.074 0.000 1.138 67 V CA -0.176 62.104 62.300 -0.032 0.000 1.007 67 V CB 1.523 33.338 31.823 -0.014 0.000 1.045 67 V HN 1.606 nan 8.190 nan 0.000 0.432 68 S N 0.871 116.483 115.700 -0.147 0.000 2.599 68 S HA 0.726 5.196 4.470 0.000 0.000 0.287 68 S C -0.286 174.156 174.600 -0.263 0.000 1.105 68 S CA -0.279 57.823 58.200 -0.163 0.000 0.899 68 S CB 1.561 64.682 63.200 -0.132 0.000 1.100 68 S HN 1.629 nan 8.310 nan 0.000 0.482 69 S N 0.158 115.750 115.700 -0.180 0.000 2.564 69 S HA 0.334 4.804 4.470 0.000 0.000 0.278 69 S C -0.393 174.113 174.600 -0.157 0.000 1.333 69 S CA -0.282 57.821 58.200 -0.162 0.000 1.048 69 S CB -0.163 62.997 63.200 -0.067 0.000 0.900 69 S HN 0.658 nan 8.310 nan 0.000 0.505 70 Y N 3.516 123.784 120.300 -0.055 0.000 2.457 70 Y HA 0.316 4.866 4.550 0.000 0.000 0.263 70 Y C 1.666 177.552 175.900 -0.024 0.000 1.164 70 Y CA 0.321 58.395 58.100 -0.043 0.000 1.274 70 Y CB -0.146 38.275 38.460 -0.064 0.000 1.097 70 Y HN 1.046 nan 8.280 nan 0.000 0.523 71 G N 0.143 109.012 108.800 0.115 0.000 2.754 71 G HA2 -0.426 3.534 3.960 0.000 0.000 0.241 71 G HA3 -0.426 3.534 3.960 0.000 0.000 0.241 71 G C 0.853 175.810 174.900 0.095 0.000 1.281 71 G CA 0.414 45.570 45.100 0.093 0.000 0.971 71 G HN 0.310 nan 8.290 nan 0.000 0.569 72 H N 1.318 120.399 119.070 0.018 0.000 2.319 72 H HA 0.029 4.585 4.556 0.000 0.000 0.299 72 H C 2.939 178.265 175.328 -0.003 0.000 1.092 72 H CA 3.002 59.052 56.048 0.003 0.000 1.302 72 H CB -0.419 29.340 29.762 -0.004 0.000 1.373 72 H HN 0.372 nan 8.280 nan 0.000 0.497 73 S N -0.903 114.756 115.700 -0.069 0.000 2.400 73 S HA -0.176 4.294 4.470 0.000 0.000 0.232 73 S C 2.085 176.592 174.600 -0.155 0.000 1.025 73 S CA 1.513 59.629 58.200 -0.141 0.000 0.993 73 S CB -0.321 62.833 63.200 -0.077 0.000 0.808 73 S HN 0.567 nan 8.310 nan 0.000 0.478 74 T N 1.934 116.433 114.554 -0.091 0.000 2.737 74 T HA -0.021 4.329 4.350 0.000 0.000 0.265 74 T C 1.936 176.559 174.700 -0.127 0.000 1.038 74 T CA 1.103 63.136 62.100 -0.111 0.000 1.144 74 T CB -0.358 68.466 68.868 -0.073 0.000 0.866 74 T HN 0.220 nan 8.240 nan 0.000 0.434 75 V N 2.155 121.989 119.914 -0.133 0.000 2.594 75 V HA -0.115 4.005 4.120 0.000 0.000 0.253 75 V C 2.522 178.504 176.094 -0.187 0.000 1.069 75 V CA 1.937 64.161 62.300 -0.127 0.000 1.082 75 V CB -0.619 31.163 31.823 -0.068 0.000 0.680 75 V HN 0.659 nan 8.190 nan 0.000 0.469 76 S N -1.382 114.132 115.700 -0.310 0.000 2.520 76 S HA 0.008 4.478 4.470 0.000 0.000 0.219 76 S C 1.497 176.005 174.600 -0.153 0.000 1.028 76 S CA 0.562 58.608 58.200 -0.255 0.000 0.921 76 S CB 0.523 63.473 63.200 -0.417 0.000 0.844 76 S HN 0.642 nan 8.310 nan 0.000 0.495 77 T N -3.745 110.718 114.554 -0.151 0.000 3.009 77 T HA 0.540 4.891 4.350 0.000 0.000 0.267 77 T C 1.568 176.212 174.700 -0.093 0.000 0.942 77 T CA 0.750 62.793 62.100 -0.095 0.000 0.883 77 T CB 0.223 69.036 68.868 -0.092 0.000 1.192 77 T HN 1.204 nan 8.240 nan 0.000 0.524 78 G N 1.752 110.469 108.800 -0.139 0.000 2.205 78 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 78 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 78 G C -0.119 174.524 174.900 -0.428 0.000 0.980 78 G CA 0.288 45.300 45.100 -0.147 0.000 0.632 78 G HN 0.892 nan 8.290 nan 0.000 0.533 79 E N 0.575 120.388 120.200 -0.644 0.000 2.480 79 E HA 0.386 4.736 4.350 0.000 0.000 0.258 79 E C 0.586 176.880 176.600 -0.510 0.000 0.984 79 E CA 0.341 56.081 56.400 -1.100 0.000 0.930 79 E CB 0.513 29.907 29.700 -0.510 0.000 0.936 79 E HN 0.946 nan 8.360 nan 0.000 0.466 80 V N 1.308 120.909 119.914 -0.522 0.000 3.078 80 V HA 0.465 4.585 4.120 0.000 0.000 0.311 80 V C -0.544 175.339 176.094 -0.351 0.000 1.138 80 V CA -1.285 60.799 62.300 -0.360 0.000 1.007 80 V CB 1.675 33.373 31.823 -0.209 0.000 1.045 80 V HN 0.650 nan 8.190 nan 0.000 0.432 81 K N 2.183 122.125 120.400 -0.762 0.000 2.297 81 K HA 0.521 4.841 4.320 0.000 0.000 0.286 81 K C -0.662 175.839 176.600 -0.166 0.000 1.053 81 K CA -0.495 55.473 56.287 -0.531 0.000 0.940 81 K CB 0.642 32.696 32.500 -0.743 0.000 1.019 81 K HN 0.744 nan 8.250 nan 0.000 0.475 82 I N 6.899 127.463 120.570 -0.010 0.000 2.379 82 I HA -0.023 4.147 4.170 0.000 0.000 0.290 82 I C 0.995 177.124 176.117 0.019 0.000 1.063 82 I CA -0.111 61.208 61.300 0.031 0.000 1.351 82 I CB 0.771 38.819 38.000 0.081 0.000 1.410 82 I HN 0.693 nan 8.210 nan 0.000 0.505 83 L N 5.204 126.433 121.223 0.009 0.000 2.408 83 L HA 0.130 4.470 4.340 0.000 0.000 0.215 83 L C 0.565 177.451 176.870 0.028 0.000 1.081 83 L CA 0.533 55.379 54.840 0.009 0.000 0.840 83 L CB -0.049 42.006 42.059 -0.007 0.000 1.002 83 L HN 0.477 nan 8.230 nan 0.000 0.468 84 K N 0.240 120.667 120.400 0.044 0.000 2.601 84 K HA 0.258 4.578 4.320 0.000 0.000 0.249 84 K C -1.258 175.390 176.600 0.081 0.000 0.966 84 K CA -0.440 55.881 56.287 0.058 0.000 0.827 84 K CB 1.380 33.914 32.500 0.056 0.000 1.178 84 K HN -0.228 nan 8.250 nan 0.000 0.437 85 D N 2.758 123.206 120.400 0.079 0.000 2.423 85 D HA 0.322 4.962 4.640 0.000 0.000 0.255 85 D C -0.087 176.266 176.300 0.088 0.000 1.174 85 D CA -0.496 53.562 54.000 0.095 0.000 1.008 85 D CB 0.811 41.663 40.800 0.087 0.000 1.101 85 D HN 0.602 nan 8.370 nan 0.000 0.516 86 L N 1.361 122.635 121.223 0.086 0.000 2.461 86 L HA 0.043 4.383 4.340 0.000 0.000 0.272 86 L C 1.188 178.078 176.870 0.034 0.000 1.197 86 L CA -0.252 54.615 54.840 0.045 0.000 0.836 86 L CB 0.337 42.399 42.059 0.005 0.000 1.105 86 L HN 0.356 nan 8.230 nan 0.000 0.477 87 D N -0.104 120.310 120.400 0.023 0.000 2.347 87 D HA -0.018 4.622 4.640 0.000 0.000 0.215 87 D C 0.664 176.967 176.300 0.004 0.000 0.976 87 D CA 0.773 54.785 54.000 0.021 0.000 0.884 87 D CB 0.352 41.168 40.800 0.027 0.000 0.915 87 D HN 0.526 nan 8.370 nan 0.000 0.526 88 T N -1.117 113.430 114.554 -0.012 0.000 2.883 88 T HA 0.359 4.709 4.350 0.000 0.000 0.296 88 T C -0.706 173.978 174.700 -0.027 0.000 1.117 88 T CA -0.725 61.362 62.100 -0.022 0.000 1.006 88 T CB 1.428 70.274 68.868 -0.036 0.000 1.191 88 T HN -0.032 nan 8.240 nan 0.000 0.508 89 S N 1.161 116.845 115.700 -0.026 0.000 2.585 89 S HA 0.278 4.748 4.470 0.000 0.000 0.273 89 S C 1.180 175.751 174.600 -0.049 0.000 1.339 89 S CA -0.609 57.575 58.200 -0.026 0.000 1.028 89 S CB 1.003 64.189 63.200 -0.023 0.000 0.906 89 S HN 0.485 nan 8.310 nan 0.000 0.528 90 V N 0.571 120.459 119.914 -0.044 0.000 2.992 90 V HA 0.105 4.225 4.120 0.000 0.000 0.250 90 V C 1.349 177.409 176.094 -0.056 0.000 1.090 90 V CA 0.690 62.948 62.300 -0.070 0.000 1.101 90 V CB -0.945 30.859 31.823 -0.033 0.000 0.743 90 V HN 0.998 nan 8.190 nan 0.000 0.468 91 E N 0.862 121.034 120.200 -0.047 0.000 2.694 91 E HA 0.094 4.444 4.350 0.000 0.000 0.250 91 E C 1.346 177.921 176.600 -0.041 0.000 0.963 91 E CA 0.825 57.196 56.400 -0.049 0.000 0.949 91 E CB -0.086 29.583 29.700 -0.052 0.000 0.911 91 E HN 0.505 nan 8.360 nan 0.000 0.500 92 G N 4.344 113.123 108.800 -0.035 0.000 2.184 92 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 92 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 92 G C 0.182 175.067 174.900 -0.025 0.000 0.975 92 G CA 0.280 45.364 45.100 -0.027 0.000 0.642 92 G HN 0.496 nan 8.290 nan 0.000 0.536 93 R N 0.971 121.449 120.500 -0.037 0.000 2.500 93 R HA 0.428 4.768 4.340 0.000 0.000 0.277 93 R C -0.536 175.748 176.300 -0.026 0.000 1.026 93 R CA -0.721 55.355 56.100 -0.041 0.000 1.058 93 R CB 0.465 30.719 30.300 -0.076 0.000 1.078 93 R HN 0.218 nan 8.270 nan 0.000 0.509 94 D N 2.449 122.850 120.400 0.003 0.000 2.316 94 D HA 0.212 4.852 4.640 0.000 0.000 0.245 94 D C 0.225 176.522 176.300 -0.004 0.000 1.171 94 D CA -0.051 53.984 54.000 0.059 0.000 0.856 94 D CB 1.227 42.136 40.800 0.181 0.000 1.090 94 D HN 0.133 nan 8.370 nan 0.000 0.476 95 I N 2.801 123.354 120.570 -0.028 0.000 2.359 95 I HA 0.254 4.424 4.170 0.000 0.000 0.294 95 I C 0.040 176.123 176.117 -0.056 0.000 0.987 95 I CA -0.787 60.434 61.300 -0.130 0.000 1.225 95 I CB 1.424 39.273 38.000 -0.250 0.000 1.366 95 I HN 0.165 nan 8.210 nan 0.000 0.466 96 L N 8.135 129.276 121.223 -0.138 0.000 2.345 96 L HA 0.536 4.876 4.340 0.000 0.000 0.274 96 L C -0.552 176.270 176.870 -0.079 0.000 0.999 96 L CA -0.096 54.691 54.840 -0.087 0.000 0.849 96 L CB 0.891 42.798 42.059 -0.254 0.000 1.220 96 L HN 0.351 nan 8.230 nan 0.000 0.422 97 I N 5.521 126.105 120.570 0.024 0.000 2.371 97 I HA 0.327 4.497 4.170 0.000 0.000 0.290 97 I C -0.404 175.761 176.117 0.080 0.000 1.028 97 I CA -0.691 60.643 61.300 0.058 0.000 1.345 97 I CB 1.348 39.438 38.000 0.151 0.000 1.407 97 I HN 0.239 nan 8.210 nan 0.000 0.501 98 V N 5.540 125.488 119.914 0.056 0.000 2.370 98 V HA 0.399 4.519 4.120 0.000 0.000 0.283 98 V C -0.143 176.063 176.094 0.188 0.000 1.023 98 V CA -0.504 61.863 62.300 0.111 0.000 0.857 98 V CB 1.342 33.156 31.823 -0.015 0.000 0.985 98 V HN 0.697 nan 8.190 nan 0.000 0.443 99 E N 2.549 122.910 120.200 0.267 0.000 2.312 99 E HA 0.410 4.760 4.350 0.000 0.000 0.267 99 E C 0.216 176.931 176.600 0.192 0.000 0.894 99 E CA -0.533 55.986 56.400 0.198 0.000 0.773 99 E CB 1.933 31.716 29.700 0.139 0.000 1.241 99 E HN 0.677 nan 8.360 nan 0.000 0.432 100 D N 3.046 123.511 120.400 0.108 0.000 2.144 100 D HA 0.032 4.672 4.640 0.000 0.000 0.207 100 D C 0.656 176.944 176.300 -0.021 0.000 0.970 100 D CA 0.605 54.623 54.000 0.030 0.000 0.853 100 D CB 0.358 41.180 40.800 0.037 0.000 1.007 100 D HN 0.357 nan 8.370 nan 0.000 0.469 101 I N -0.392 120.179 120.570 0.002 0.000 2.722 101 I HA 0.368 4.538 4.170 0.000 0.000 0.295 101 I C -1.575 174.543 176.117 0.001 0.000 1.161 101 I CA -1.112 60.180 61.300 -0.014 0.000 1.032 101 I CB 2.381 40.358 38.000 -0.038 0.000 1.244 101 I HN -0.181 nan 8.210 nan 0.000 0.421 102 I N 6.909 127.481 120.570 0.002 0.000 2.362 102 I HA 0.327 4.497 4.170 0.000 0.000 0.289 102 I C -0.291 175.821 176.117 -0.008 0.000 0.994 102 I CA -0.257 61.047 61.300 0.008 0.000 1.158 102 I CB 1.564 39.578 38.000 0.024 0.000 1.315 102 I HN 0.627 nan 8.210 nan 0.000 0.451 103 D N 2.790 123.180 120.400 -0.017 0.000 3.061 103 D HA -0.041 4.599 4.640 0.000 0.000 0.243 103 D C 1.874 178.166 176.300 -0.014 0.000 1.572 103 D CA 1.180 55.163 54.000 -0.027 0.000 1.269 103 D CB 0.053 40.818 40.800 -0.058 0.000 1.023 103 D HN 0.419 nan 8.370 nan 0.000 0.280 104 S N -0.635 115.056 115.700 -0.015 0.000 2.387 104 S HA 0.170 4.640 4.470 0.000 0.000 0.226 104 S C 1.909 176.510 174.600 0.001 0.000 1.026 104 S CA 1.578 59.774 58.200 -0.007 0.000 0.972 104 S CB -0.317 62.876 63.200 -0.012 0.000 0.814 104 S HN 0.777 nan 8.310 nan 0.000 0.477 105 G N 1.063 109.866 108.800 0.004 0.000 2.162 105 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 105 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 105 G C 0.609 175.521 174.900 0.021 0.000 0.976 105 G CA 0.528 45.638 45.100 0.016 0.000 0.655 105 G HN 0.505 nan 8.290 nan 0.000 0.533 106 L N -0.079 121.151 121.223 0.011 0.000 1.976 106 L HA -0.088 4.252 4.340 0.000 0.000 0.209 106 L C 3.098 179.989 176.870 0.036 0.000 1.071 106 L CA 2.376 57.223 54.840 0.011 0.000 0.746 106 L CB -0.975 41.073 42.059 -0.018 0.000 0.890 106 L HN 0.314 nan 8.230 nan 0.000 0.432 107 T N 0.033 114.602 114.554 0.025 0.000 2.788 107 T HA -0.164 4.186 4.350 0.000 0.000 0.268 107 T C 1.780 176.540 174.700 0.100 0.000 1.044 107 T CA 1.080 63.215 62.100 0.057 0.000 1.139 107 T CB -0.207 68.672 68.868 0.018 0.000 0.867 107 T HN 0.072 nan 8.240 nan 0.000 0.454 108 L N 0.997 122.258 121.223 0.064 0.000 2.093 108 L HA 0.087 4.427 4.340 0.000 0.000 0.208 108 L C 2.581 179.476 176.870 0.041 0.000 1.085 108 L CA 1.490 56.365 54.840 0.058 0.000 0.755 108 L CB -1.043 41.052 42.059 0.061 0.000 0.904 108 L HN 0.139 nan 8.230 nan 0.000 0.435 109 S N -1.847 113.883 115.700 0.050 0.000 2.368 109 S HA -0.262 4.208 4.470 0.000 0.000 0.225 109 S C 2.058 176.673 174.600 0.024 0.000 1.030 109 S CA 1.338 59.560 58.200 0.036 0.000 0.999 109 S CB -0.547 62.680 63.200 0.044 0.000 0.844 109 S HN 0.636 nan 8.310 nan 0.000 0.459 110 Y N 1.925 122.186 120.300 -0.065 0.000 2.145 110 Y HA -0.064 4.486 4.550 0.000 0.000 0.286 110 Y C 1.841 177.639 175.900 -0.170 0.000 1.145 110 Y CA 1.701 59.748 58.100 -0.089 0.000 1.148 110 Y CB -0.434 37.984 38.460 -0.070 0.000 0.981 110 Y HN 0.233 nan 8.280 nan 0.000 0.507 111 L N -1.261 119.805 121.223 -0.262 0.000 2.056 111 L HA -0.200 4.140 4.340 0.000 0.000 0.207 111 L C 2.396 178.794 176.870 -0.786 0.000 1.078 111 L CA 1.039 55.512 54.840 -0.612 0.000 0.749 111 L CB -0.828 41.023 42.059 -0.347 0.000 0.901 111 L HN 0.114 nan 8.230 nan 0.000 0.433 112 V N 0.064 119.804 119.914 -0.291 0.000 2.255 112 V HA -0.317 3.803 4.120 0.000 0.000 0.247 112 V C 1.964 177.996 176.094 -0.104 0.000 1.051 112 V CA 2.106 64.363 62.300 -0.072 0.000 1.018 112 V CB -0.510 31.332 31.823 0.032 0.000 0.641 112 V HN 0.448 nan 8.190 nan 0.000 0.445 113 D N -0.487 119.823 120.400 -0.150 0.000 2.312 113 D HA -0.076 4.564 4.640 0.000 0.000 0.211 113 D C 1.806 178.017 176.300 -0.149 0.000 0.964 113 D CA 0.570 54.508 54.000 -0.102 0.000 0.877 113 D CB -0.120 40.639 40.800 -0.069 0.000 0.924 113 D HN 0.370 nan 8.370 nan 0.000 0.515 114 L N -0.259 120.738 121.223 -0.377 0.000 2.109 114 L HA -0.071 4.269 4.340 0.000 0.000 0.207 114 L C 1.648 178.466 176.870 -0.087 0.000 1.086 114 L CA 1.466 56.102 54.840 -0.340 0.000 0.760 114 L CB -0.463 41.201 42.059 -0.658 0.000 0.910 114 L HN -0.162 nan 8.230 nan 0.000 0.437 115 F N 0.203 120.133 119.950 -0.034 0.000 2.206 115 F HA -0.060 4.467 4.527 0.000 0.000 0.298 115 F C 2.349 178.137 175.800 -0.020 0.000 1.090 115 F CA 0.995 58.981 58.000 -0.023 0.000 1.323 115 F CB -0.960 38.027 39.000 -0.021 0.000 1.028 115 F HN 0.068 nan 8.300 nan 0.000 0.492 116 K N -0.852 119.648 120.400 0.166 0.000 2.097 116 K HA -0.213 4.107 4.320 0.000 0.000 0.205 116 K C 2.046 178.690 176.600 0.072 0.000 1.050 116 K CA 1.467 57.811 56.287 0.095 0.000 0.938 116 K CB -0.641 31.904 32.500 0.075 0.000 0.718 116 K HN 0.281 nan 8.250 nan 0.000 0.442 117 Y N 2.113 122.411 120.300 -0.004 0.000 2.224 117 Y HA -0.128 4.423 4.550 0.000 0.000 0.289 117 Y C 1.440 177.348 175.900 0.013 0.000 1.146 117 Y CA 1.332 59.426 58.100 -0.011 0.000 1.182 117 Y CB -0.041 38.393 38.460 -0.044 0.000 0.983 117 Y HN -0.137 nan 8.280 nan 0.000 0.524 118 R N 1.192 121.577 120.500 -0.192 0.000 2.328 118 R HA 0.005 4.345 4.340 0.000 0.000 0.200 118 R C 0.113 176.323 176.300 -0.149 0.000 0.983 118 R CA 0.631 56.602 56.100 -0.215 0.000 1.062 118 R CB -0.282 30.025 30.300 0.010 0.000 0.956 118 R HN 0.262 nan 8.270 nan 0.000 0.479 119 K N -0.751 119.573 120.400 -0.128 0.000 3.167 119 K HA -0.166 4.154 4.320 0.000 0.000 0.272 119 K C -0.402 176.177 176.600 -0.033 0.000 1.137 119 K CA 0.337 56.578 56.287 -0.077 0.000 0.800 119 K CB -1.655 30.785 32.500 -0.100 0.000 1.253 119 K HN 0.363 nan 8.250 nan 0.000 0.497 120 A N 1.249 124.069 122.820 -0.000 0.000 2.498 120 A HA 0.043 4.363 4.320 0.000 0.000 0.239 120 A C 1.370 178.957 177.584 0.006 0.000 1.068 120 A CA 0.589 52.629 52.037 0.004 0.000 0.766 120 A CB 0.485 19.508 19.000 0.038 0.000 1.003 120 A HN 0.420 nan 8.150 nan 0.000 0.497 121 K N 0.628 121.028 120.400 0.000 0.000 2.148 121 K HA -0.056 4.264 4.320 0.000 0.000 0.204 121 K C 0.389 177.002 176.600 0.020 0.000 1.050 121 K CA 1.499 57.790 56.287 0.007 0.000 0.942 121 K CB -0.103 32.400 32.500 0.005 0.000 0.724 121 K HN 0.976 nan 8.250 nan 0.000 0.446 122 S N -1.744 113.977 115.700 0.035 0.000 2.578 122 S HA 0.435 4.905 4.470 0.000 0.000 0.272 122 S C -1.267 173.376 174.600 0.072 0.000 1.145 122 S CA -1.183 57.048 58.200 0.052 0.000 0.835 122 S CB 2.122 65.354 63.200 0.054 0.000 1.104 122 S HN -0.152 nan 8.310 nan 0.000 0.458 123 V N 1.676 121.644 119.914 0.090 0.000 2.524 123 V HA 0.605 4.725 4.120 0.000 0.000 0.297 123 V C -0.531 175.638 176.094 0.126 0.000 1.035 123 V CA -0.521 61.848 62.300 0.116 0.000 0.867 123 V CB 1.540 33.460 31.823 0.161 0.000 1.004 123 V HN 0.926 nan 8.190 nan 0.000 0.426 124 K N 4.356 124.852 120.400 0.160 0.000 2.340 124 K HA 0.796 5.116 4.320 0.000 0.000 0.244 124 K C -1.365 175.352 176.600 0.195 0.000 0.973 124 K CA -0.881 55.517 56.287 0.184 0.000 0.828 124 K CB 3.031 35.710 32.500 0.298 0.000 1.226 124 K HN 0.493 nan 8.250 nan 0.000 0.437 125 I N 1.298 121.985 120.570 0.194 0.000 2.545 125 I HA 0.344 4.514 4.170 0.000 0.000 0.292 125 I C -1.024 175.269 176.117 0.295 0.000 1.040 125 I CA -1.191 60.228 61.300 0.199 0.000 1.068 125 I CB 2.167 40.251 38.000 0.140 0.000 1.251 125 I HN 0.191 nan 8.210 nan 0.000 0.424 126 V N 5.068 125.159 119.914 0.295 0.000 2.531 126 V HA 0.638 4.758 4.120 0.000 0.000 0.301 126 V C -0.729 175.575 176.094 0.349 0.000 1.034 126 V CA 0.114 62.630 62.300 0.360 0.000 0.865 126 V CB 1.988 33.976 31.823 0.276 0.000 0.995 126 V HN 0.853 nan 8.190 nan 0.000 0.424 127 T N 5.447 120.172 114.554 0.284 0.000 2.893 127 T HA 0.417 4.767 4.350 0.000 0.000 0.291 127 T C 0.390 175.067 174.700 -0.038 0.000 1.028 127 T CA -0.243 61.958 62.100 0.168 0.000 0.995 127 T CB 1.613 70.533 68.868 0.087 0.000 1.051 127 T HN 0.735 nan 8.240 nan 0.000 0.470 128 L N 4.771 125.717 121.223 -0.460 0.000 2.044 128 L HA 0.470 4.810 4.340 0.000 0.000 0.205 128 L C -0.007 176.771 176.870 -0.154 0.000 1.075 128 L CA 1.698 56.116 54.840 -0.702 0.000 0.747 128 L CB -0.322 41.148 42.059 -0.982 0.000 0.903 128 L HN 0.581 nan 8.230 nan 0.000 0.435 129 L N -0.375 120.794 121.223 -0.090 0.000 2.354 129 L HA 0.473 4.813 4.340 0.000 0.000 0.269 129 L C -1.302 175.567 176.870 -0.002 0.000 1.005 129 L CA -0.846 53.993 54.840 -0.002 0.000 0.819 129 L CB 1.810 43.854 42.059 -0.025 0.000 1.311 129 L HN -0.077 nan 8.230 nan 0.000 0.423 130 D N 1.466 121.875 120.400 0.015 0.000 2.879 130 D HA 0.284 4.924 4.640 0.000 0.000 0.236 130 D C -1.113 175.189 176.300 0.003 0.000 1.171 130 D CA -0.468 53.538 54.000 0.011 0.000 0.868 130 D CB 2.230 43.042 40.800 0.020 0.000 1.598 130 D HN 0.359 nan 8.370 nan 0.000 0.497 131 K N 5.034 125.431 120.400 -0.004 0.000 2.753 131 K HA 0.293 4.613 4.320 0.000 0.000 0.185 131 K C -2.084 174.519 176.600 0.005 0.000 1.071 131 K CA -1.593 54.692 56.287 -0.004 0.000 0.999 131 K CB 1.461 33.947 32.500 -0.024 0.000 1.244 131 K HN 0.193 nan 8.250 nan 0.000 0.594 132 P HA -0.140 nan 4.420 nan 0.000 0.220 132 P C 1.161 178.470 177.300 0.017 0.000 1.148 132 P CA 1.205 64.313 63.100 0.014 0.000 0.803 132 P CB 0.026 31.734 31.700 0.014 0.000 0.782 133 T N -3.497 111.070 114.554 0.022 0.000 2.977 133 T HA -0.025 4.325 4.350 0.000 0.000 0.271 133 T C 1.964 176.680 174.700 0.027 0.000 1.105 133 T CA 1.352 63.469 62.100 0.028 0.000 1.116 133 T CB -1.308 67.584 68.868 0.040 0.000 0.878 133 T HN 0.139 nan 8.240 nan 0.000 0.509 134 G N 0.808 109.620 108.800 0.020 0.000 3.088 134 G HA2 0.154 4.114 3.960 0.000 0.000 0.217 134 G HA3 0.154 4.114 3.960 0.000 0.000 0.217 134 G C 0.617 175.522 174.900 0.008 0.000 1.159 134 G CA -0.698 44.410 45.100 0.014 0.000 0.760 134 G HN 0.257 nan 8.290 nan 0.000 0.550 135 R N 0.629 121.135 120.500 0.010 0.000 2.640 135 R HA 0.148 4.488 4.340 0.000 0.000 0.270 135 R C 0.381 176.686 176.300 0.009 0.000 1.024 135 R CA 0.430 56.535 56.100 0.009 0.000 1.085 135 R CB 0.539 30.845 30.300 0.010 0.000 0.963 135 R HN 0.216 nan 8.270 nan 0.000 0.426 136 K N 0.306 120.710 120.400 0.006 0.000 2.447 136 K HA 0.207 4.528 4.320 0.000 0.000 0.205 136 K C -0.204 176.399 176.600 0.005 0.000 1.059 136 K CA -0.090 56.200 56.287 0.005 0.000 1.065 136 K CB 1.173 33.673 32.500 -0.000 0.000 0.885 136 K HN 0.274 nan 8.250 nan 0.000 0.545 137 V N 0.515 120.434 119.914 0.008 0.000 3.204 137 V HA 0.209 4.329 4.120 0.000 0.000 0.298 137 V C -2.021 174.080 176.094 0.012 0.000 1.328 137 V CA -0.921 61.385 62.300 0.010 0.000 1.035 137 V CB 2.293 34.124 31.823 0.013 0.000 1.095 137 V HN 0.005 nan 8.190 nan 0.000 0.442 138 D N 4.387 124.794 120.400 0.012 0.000 2.435 138 D HA 0.484 5.124 4.640 0.000 0.000 0.230 138 D C -0.670 175.637 176.300 0.013 0.000 1.215 138 D CA 0.454 54.460 54.000 0.011 0.000 0.947 138 D CB 0.795 41.600 40.800 0.009 0.000 1.048 138 D HN 0.373 nan 8.370 nan 0.000 0.512 139 L N 2.526 123.757 121.223 0.014 0.000 2.404 139 L HA 0.391 4.731 4.340 0.000 0.000 0.272 139 L C -0.975 175.904 176.870 0.015 0.000 0.980 139 L CA -0.576 54.275 54.840 0.018 0.000 0.836 139 L CB 1.263 43.337 42.059 0.024 0.000 1.238 139 L HN 0.024 nan 8.230 nan 0.000 0.408 140 K N 4.182 124.588 120.400 0.010 0.000 2.274 140 K HA 0.795 5.115 4.320 0.000 0.000 0.262 140 K C -0.405 176.197 176.600 0.003 0.000 0.961 140 K CA -0.696 55.593 56.287 0.003 0.000 0.833 140 K CB 1.861 34.356 32.500 -0.009 0.000 1.102 140 K HN 0.745 nan 8.250 nan 0.000 0.436 141 A N 2.348 125.174 122.820 0.011 0.000 2.407 141 A HA 0.046 4.366 4.320 0.000 0.000 0.248 141 A C 0.394 177.956 177.584 -0.037 0.000 1.082 141 A CA -0.120 51.931 52.037 0.023 0.000 0.785 141 A CB 0.189 19.222 19.000 0.055 0.000 1.020 141 A HN 0.834 nan 8.150 nan 0.000 0.489 142 D N -0.421 119.931 120.400 -0.080 0.000 2.213 142 D HA 0.038 4.678 4.640 0.000 0.000 0.205 142 D C -0.673 175.316 176.300 -0.519 0.000 0.961 142 D CA 1.640 55.430 54.000 -0.349 0.000 0.853 142 D CB 0.122 40.648 40.800 -0.457 0.000 0.967 142 D HN 0.615 nan 8.370 nan 0.000 0.496 143 Y N -0.126 120.213 120.300 0.065 0.000 2.421 143 Y HA 0.423 4.973 4.550 0.000 0.000 0.339 143 Y C -0.382 175.556 175.900 0.064 0.000 0.996 143 Y CA -0.947 57.191 58.100 0.064 0.000 1.046 143 Y CB 2.300 40.815 38.460 0.092 0.000 1.226 143 Y HN -0.403 nan 8.280 nan 0.000 0.445 144 V N 2.150 122.161 119.914 0.162 0.000 2.577 144 V HA 0.472 4.592 4.120 0.000 0.000 0.303 144 V C 0.573 176.652 176.094 -0.026 0.000 1.042 144 V CA -0.406 61.934 62.300 0.067 0.000 0.872 144 V CB 1.644 33.480 31.823 0.022 0.000 0.998 144 V HN 1.057 nan 8.190 nan 0.000 0.423 145 G N 3.602 112.357 108.800 -0.076 0.000 2.454 145 G HA2 0.063 4.023 3.960 0.000 0.000 0.214 145 G HA3 0.063 4.023 3.960 0.000 0.000 0.214 145 G C 0.001 174.502 174.900 -0.666 0.000 1.217 145 G CA 0.982 45.893 45.100 -0.314 0.000 0.799 145 G HN 0.454 nan 8.290 nan 0.000 0.538 146 F N -0.630 119.295 119.950 -0.041 0.000 2.591 146 F HA 0.451 4.978 4.527 -0.000 0.000 0.309 146 F C -0.390 175.388 175.800 -0.037 0.000 1.098 146 F CA -0.862 57.117 58.000 -0.034 0.000 0.937 146 F CB 2.137 41.108 39.000 -0.049 0.000 1.250 146 F HN -0.225 nan 8.300 nan 0.000 0.447 147 T N 2.711 117.353 114.554 0.147 0.000 2.806 147 T HA 0.542 4.892 4.350 0.000 0.000 0.290 147 T C -0.891 173.848 174.700 0.065 0.000 0.966 147 T CA -0.497 61.649 62.100 0.076 0.000 1.060 147 T CB 1.562 70.460 68.868 0.049 0.000 0.927 147 T HN 0.482 nan 8.240 nan 0.000 0.485 148 V N 5.862 125.788 119.914 0.021 0.000 2.735 148 V HA 0.501 4.621 4.120 0.000 0.000 0.310 148 V C -1.801 174.284 176.094 -0.016 0.000 1.061 148 V CA -2.423 59.862 62.300 -0.024 0.000 0.913 148 V CB 2.437 34.201 31.823 -0.097 0.000 1.005 148 V HN 0.613 nan 8.190 nan 0.000 0.428 149 P HA 0.002 nan 4.420 nan 0.000 0.219 149 P C -0.122 177.265 177.300 0.145 0.000 1.150 149 P CA 1.222 64.373 63.100 0.085 0.000 0.814 149 P CB -0.005 31.780 31.700 0.143 0.000 0.787 150 H N -2.991 116.108 119.070 0.048 0.000 2.990 150 H HA 0.447 5.003 4.556 0.000 0.000 0.343 150 H C 0.495 175.803 175.328 -0.033 0.000 1.270 150 H CA -0.824 55.257 56.048 0.055 0.000 1.118 150 H CB 0.551 30.441 29.762 0.212 0.000 1.861 150 H HN -0.278 nan 8.280 nan 0.000 0.544 151 E N 1.207 121.322 120.200 -0.141 0.000 2.476 151 E HA 0.045 4.395 4.350 0.000 0.000 0.196 151 E C -0.678 175.731 176.600 -0.319 0.000 1.029 151 E CA -0.348 55.871 56.400 -0.302 0.000 0.896 151 E CB -0.121 29.375 29.700 -0.339 0.000 1.012 151 E HN 0.476 nan 8.360 nan 0.000 0.475 152 F N 2.622 122.730 119.950 0.263 0.000 2.662 152 F HA 0.177 4.704 4.527 0.000 0.000 0.365 152 F C 0.493 176.358 175.800 0.109 0.000 1.222 152 F CA -0.535 57.561 58.000 0.160 0.000 1.315 152 F CB -0.016 39.044 39.000 0.101 0.000 1.711 152 F HN -0.138 nan 8.300 nan 0.000 0.651 153 V N -0.903 119.058 119.914 0.079 0.000 3.114 153 V HA 0.945 5.065 4.120 0.000 0.000 0.308 153 V C -0.644 175.460 176.094 0.016 0.000 1.168 153 V CA -1.219 61.099 62.300 0.029 0.000 1.015 153 V CB 1.802 33.595 31.823 -0.050 0.000 1.050 153 V HN 0.105 nan 8.190 nan 0.000 0.433 154 V N -1.438 118.479 119.914 0.005 0.000 3.141 154 V HA 1.127 5.247 4.120 0.000 0.000 0.312 154 V C 0.312 176.416 176.094 0.016 0.000 1.157 154 V CA -0.276 62.037 62.300 0.022 0.000 1.041 154 V CB 0.957 32.763 31.823 -0.030 0.000 1.071 154 V HN 2.934 nan 8.190 nan 0.000 0.441 155 G N -0.386 108.442 108.800 0.047 0.000 2.629 155 G HA2 0.225 4.185 3.960 0.000 0.000 0.686 155 G HA3 0.225 4.185 3.960 0.000 0.000 0.686 155 G C -0.603 174.358 174.900 0.103 0.000 1.232 155 G CA 0.194 45.298 45.100 0.008 0.000 0.803 155 G HN 2.493 nan 8.290 nan 0.000 0.638 156 Y N -0.178 120.086 120.300 -0.060 0.000 3.108 156 Y HA -0.064 4.486 4.550 -0.000 0.000 0.208 156 Y C 2.021 177.936 175.900 0.025 0.000 1.245 156 Y CA 3.337 61.434 58.100 -0.006 0.000 1.171 156 Y CB -1.012 37.450 38.460 0.004 0.000 1.331 156 Y HN 2.800 nan 8.280 nan 0.000 0.534 157 G N -0.845 107.930 108.800 -0.041 0.000 2.254 157 G HA2 -0.277 3.683 3.960 0.000 0.000 0.225 157 G HA3 -0.277 3.683 3.960 0.000 0.000 0.225 157 G C 0.129 175.036 174.900 0.012 0.000 1.003 157 G CA -0.134 44.940 45.100 -0.045 0.000 0.622 157 G HN 0.532 nan 8.290 nan 0.000 0.507 158 L N 2.719 123.965 121.223 0.039 0.000 2.331 158 L HA 0.509 4.849 4.340 0.000 0.000 0.278 158 L C 0.248 177.170 176.870 0.087 0.000 1.106 158 L CA -0.535 54.333 54.840 0.047 0.000 0.824 158 L CB 0.898 42.977 42.059 0.034 0.000 1.142 158 L HN 0.491 nan 8.230 nan 0.000 0.443 159 D N 1.960 122.418 120.400 0.096 0.000 2.392 159 D HA 0.229 4.869 4.640 0.000 0.000 0.246 159 D C -1.352 175.093 176.300 0.241 0.000 1.013 159 D CA -0.455 53.644 54.000 0.164 0.000 0.993 159 D CB 2.166 43.021 40.800 0.092 0.000 1.219 159 D HN 0.334 nan 8.370 nan 0.000 0.538 160 Y N 0.419 120.860 120.300 0.235 0.000 2.329 160 Y HA 0.238 4.788 4.550 -0.000 0.000 0.328 160 Y C -0.002 176.026 175.900 0.213 0.000 0.992 160 Y CA -0.788 57.440 58.100 0.213 0.000 1.151 160 Y CB 1.009 39.597 38.460 0.214 0.000 1.150 160 Y HN 0.568 nan 8.280 nan 0.000 0.450 161 K N 5.672 125.790 120.400 -0.470 0.000 3.071 161 K HA -0.288 4.032 4.320 0.000 0.000 0.262 161 K C -0.101 176.425 176.600 -0.123 0.000 0.977 161 K CA 1.183 57.260 56.287 -0.349 0.000 0.721 161 K CB -0.692 31.535 32.500 -0.456 0.000 1.293 161 K HN 0.928 nan 8.250 nan 0.000 0.475 162 E N -2.731 117.434 120.200 -0.058 0.000 3.916 162 E HA -0.229 4.121 4.350 0.000 0.000 0.331 162 E C -0.060 176.524 176.600 -0.027 0.000 0.729 162 E CA 1.560 57.941 56.400 -0.032 0.000 1.222 162 E CB -0.904 28.767 29.700 -0.050 0.000 1.633 162 E HN 0.731 nan 8.360 nan 0.000 0.437 163 Q N -1.431 118.361 119.800 -0.014 0.000 2.240 163 Q HA 0.496 4.836 4.340 0.000 0.000 0.260 163 Q C 0.065 176.057 176.000 -0.014 0.000 1.018 163 Q CA -0.578 55.136 55.803 -0.149 0.000 0.898 163 Q CB 0.792 29.288 28.738 -0.403 0.000 1.301 163 Q HN 0.127 nan 8.270 nan 0.000 0.469 164 Y N -1.997 118.323 120.300 0.033 0.000 4.936 164 Y HA -0.306 4.244 4.550 0.000 0.000 0.260 164 Y C 1.298 177.189 175.900 -0.015 0.000 0.928 164 Y CA 0.847 58.956 58.100 0.014 0.000 1.869 164 Y CB -1.374 37.115 38.460 0.049 0.000 1.344 164 Y HN 0.604 nan 8.280 nan 0.000 0.521 165 R N 1.123 121.671 120.500 0.080 0.000 2.120 165 R HA -0.099 4.241 4.340 0.000 0.000 0.234 165 R C 1.660 177.964 176.300 0.007 0.000 1.123 165 R CA 1.425 57.548 56.100 0.038 0.000 0.975 165 R CB -0.348 29.955 30.300 0.005 0.000 0.866 165 R HN 0.662 nan 8.270 nan 0.000 0.446 166 N N 1.285 119.982 118.700 -0.004 0.000 2.521 166 N HA -0.071 4.669 4.740 0.000 0.000 0.188 166 N C 0.401 175.908 175.510 -0.006 0.000 1.146 166 N CA 0.326 53.371 53.050 -0.009 0.000 0.893 166 N CB -0.151 38.325 38.487 -0.018 0.000 0.975 166 N HN 0.153 nan 8.380 nan 0.000 0.451 167 L N 1.810 123.008 121.223 -0.042 0.000 2.490 167 L HA 0.104 4.444 4.340 0.000 0.000 0.274 167 L C -1.025 175.787 176.870 -0.098 0.000 1.201 167 L CA -1.109 53.619 54.840 -0.187 0.000 0.869 167 L CB 0.509 42.278 42.059 -0.484 0.000 1.123 167 L HN -0.029 nan 8.230 nan 0.000 0.484 168 P HA -0.026 nan 4.420 nan 0.000 0.249 168 P C -0.879 176.475 177.300 0.089 0.000 1.229 168 P CA 0.703 63.884 63.100 0.135 0.000 0.788 168 P CB -0.037 31.756 31.700 0.154 0.000 1.072 169 Y N -3.277 117.047 120.300 0.041 0.000 2.705 169 Y HA 0.681 5.231 4.550 -0.000 0.000 0.332 169 Y C -0.823 175.072 175.900 -0.009 0.000 1.157 169 Y CA -1.919 56.147 58.100 -0.056 0.000 1.091 169 Y CB 0.469 38.896 38.460 -0.055 0.000 1.301 169 Y HN -0.435 nan 8.280 nan 0.000 0.488 170 V N 1.587 121.602 119.914 0.170 0.000 2.370 170 V HA 0.811 4.931 4.120 0.000 0.000 0.283 170 V C 0.198 176.404 176.094 0.187 0.000 1.023 170 V CA 0.095 62.444 62.300 0.082 0.000 0.857 170 V CB 0.638 32.441 31.823 -0.034 0.000 0.985 170 V HN 1.126 nan 8.190 nan 0.000 0.443 171 G N 3.128 112.022 108.800 0.157 0.000 2.818 171 G HA2 0.706 4.666 3.960 0.000 0.000 0.286 171 G HA3 0.706 4.666 3.960 0.000 0.000 0.286 171 G C -1.556 173.386 174.900 0.071 0.000 1.364 171 G CA -0.653 44.548 45.100 0.168 0.000 0.938 171 G HN 0.486 nan 8.290 nan 0.000 0.490 172 V N 0.675 120.630 119.914 0.069 0.000 2.448 172 V HA 0.396 4.516 4.120 0.000 0.000 0.295 172 V C 0.179 176.290 176.094 0.028 0.000 1.025 172 V CA -0.564 61.777 62.300 0.070 0.000 0.859 172 V CB 1.341 33.228 31.823 0.107 0.000 0.988 172 V HN 0.575 nan 8.190 nan 0.000 0.431 173 L N 4.168 125.392 121.223 0.002 0.000 2.452 173 L HA 0.328 4.668 4.340 0.000 0.000 0.267 173 L C 0.680 177.561 176.870 0.019 0.000 1.188 173 L CA -0.208 54.607 54.840 -0.042 0.000 0.821 173 L CB 0.381 42.385 42.059 -0.093 0.000 1.102 173 L HN 0.558 nan 8.230 nan 0.000 0.470 174 K N 2.741 123.108 120.400 -0.055 0.000 2.237 174 K HA 0.128 4.448 4.320 0.000 0.000 0.270 174 K C -1.611 174.841 176.600 -0.247 0.000 1.015 174 K CA -1.434 54.798 56.287 -0.093 0.000 0.949 174 K CB 0.581 33.030 32.500 -0.085 0.000 0.976 174 K HN 0.268 nan 8.250 nan 0.000 0.472 175 P HA -0.250 nan 4.420 nan 0.000 0.216 175 P C 1.195 178.031 177.300 -0.773 0.000 1.150 175 P CA 1.473 64.179 63.100 -0.658 0.000 0.843 175 P CB 0.106 31.614 31.700 -0.320 0.000 0.787 176 S N -1.398 114.063 115.700 -0.398 0.000 2.442 176 S HA -0.114 4.356 4.470 0.000 0.000 0.236 176 S C 1.916 176.361 174.600 -0.258 0.000 1.007 176 S CA 1.211 59.245 58.200 -0.276 0.000 0.965 176 S CB -1.697 61.415 63.200 -0.147 0.000 0.773 176 S HN -0.028 nan 8.310 nan 0.000 0.504 177 V N 1.159 120.894 119.914 -0.299 0.000 2.515 177 V HA -0.107 4.013 4.120 0.000 0.000 0.250 177 V C 1.989 178.008 176.094 -0.125 0.000 1.058 177 V CA 1.716 63.925 62.300 -0.151 0.000 1.064 177 V CB -1.083 30.673 31.823 -0.112 0.000 0.675 177 V HN 0.903 nan 8.190 nan 0.000 0.461 178 Y N -1.545 118.640 120.300 -0.192 0.000 2.681 178 Y HA 0.680 5.230 4.550 -0.000 0.000 0.267 178 Y C 0.649 176.544 175.900 -0.009 0.000 1.166 178 Y CA -0.512 57.516 58.100 -0.120 0.000 1.209 178 Y CB -0.592 37.669 38.460 -0.332 0.000 1.161 178 Y HN 0.063 nan 8.280 nan 0.000 0.534 179 S N 0.000 115.593 115.700 -0.179 0.000 2.498 179 S HA 0.000 4.470 4.470 0.000 0.000 0.327 179 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 179 S CB 0.000 63.206 63.200 0.011 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517