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 1y5e_1_C DATA FIRST_RESID 9 DATA SEQUENCE QAPKEVRCKI VTISDTRTEE TDKSGQLLHE LLKEAGHKVT SYEIVKDDKE DATA SEQUENCE SIQQAVLAGY HKEDVDVVLT NGGTGITKRD VTIEAVSALL DKEIVGFGEL DATA SEQUENCE FRXISYLEDI GSSAXLSRAI GGTIGRKVVF SXPGSSGAVR LAXNKLILPE DATA SEQUENCE LGHITFELHR Q 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.987 176.000 -0.021 0.000 1.003 9 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 9 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 10 A N 0.420 123.226 122.820 -0.025 0.000 2.608 10 A HA 0.680 5.003 4.320 0.004 0.000 0.292 10 A C -2.832 174.736 177.584 -0.026 0.000 1.066 10 A CA -0.936 51.087 52.037 -0.023 0.000 0.676 10 A CB 0.588 19.579 19.000 -0.015 0.000 1.277 10 A HN 0.313 nan 8.150 nan 0.000 0.413 11 P HA 0.187 nan 4.420 nan 0.000 0.259 11 P C -0.455 176.836 177.300 -0.015 0.000 1.211 11 P CA 0.201 63.283 63.100 -0.030 0.000 0.810 11 P CB 0.132 31.802 31.700 -0.050 0.000 0.815 12 K N 1.997 122.401 120.400 0.005 0.000 2.448 12 K HA 0.048 4.370 4.320 0.004 0.000 0.278 12 K C -0.028 176.620 176.600 0.079 0.000 1.009 12 K CA -0.259 56.047 56.287 0.033 0.000 0.995 12 K CB 0.999 33.517 32.500 0.030 0.000 0.917 12 K HN 0.382 nan 8.250 nan 0.000 0.481 13 E N 3.656 123.903 120.200 0.079 0.000 2.046 13 E HA 0.120 4.473 4.350 0.004 0.000 0.279 13 E C -1.033 175.662 176.600 0.159 0.000 0.989 13 E CA -0.794 55.682 56.400 0.127 0.000 0.798 13 E CB 1.043 30.781 29.700 0.063 0.000 1.086 13 E HN 0.459 nan 8.360 nan 0.000 0.399 14 V N 5.365 125.443 119.914 0.273 0.000 2.583 14 V HA 0.235 4.357 4.120 0.004 0.000 0.287 14 V C 0.388 176.509 176.094 0.045 0.000 1.051 14 V CA -0.279 62.058 62.300 0.063 0.000 1.010 14 V CB 1.105 32.829 31.823 -0.165 0.000 0.988 14 V HN 0.668 nan 8.190 nan 0.000 0.478 15 R N 3.280 123.793 120.500 0.022 0.000 2.229 15 R HA 0.578 4.920 4.340 0.004 0.000 0.328 15 R C -1.015 175.281 176.300 -0.007 0.000 1.009 15 R CA -0.317 55.792 56.100 0.015 0.000 0.864 15 R CB 0.890 31.203 30.300 0.021 0.000 1.085 15 R HN 0.709 nan 8.270 nan 0.000 0.453 16 C N 1.952 121.241 119.300 -0.018 0.000 2.614 16 C HA 0.491 4.954 4.460 0.004 0.000 0.320 16 C C -0.130 174.856 174.990 -0.007 0.000 1.200 16 C CA -0.998 58.009 59.018 -0.018 0.000 1.700 16 C CB 1.612 29.332 27.740 -0.033 0.000 2.275 16 C HN 0.752 nan 8.230 nan 0.000 0.492 17 K N 1.635 122.044 120.400 0.014 0.000 2.206 17 K HA 0.712 5.034 4.320 0.004 0.000 0.264 17 K C -1.326 175.312 176.600 0.064 0.000 0.967 17 K CA -0.317 55.993 56.287 0.040 0.000 0.844 17 K CB 0.675 33.197 32.500 0.037 0.000 1.099 17 K HN 0.710 nan 8.250 nan 0.000 0.441 18 I N 4.599 125.244 120.570 0.125 0.000 2.339 18 I HA 0.227 4.399 4.170 0.004 0.000 0.290 18 I C -0.826 175.413 176.117 0.204 0.000 0.994 18 I CA -1.099 60.310 61.300 0.181 0.000 1.191 18 I CB 1.860 40.004 38.000 0.239 0.000 1.343 18 I HN 0.292 nan 8.210 nan 0.000 0.458 19 V N 5.246 125.232 119.914 0.120 0.000 2.378 19 V HA 0.321 4.443 4.120 0.004 0.000 0.288 19 V C -0.001 176.135 176.094 0.069 0.000 1.016 19 V CA -0.437 61.895 62.300 0.054 0.000 0.840 19 V CB 1.737 33.575 31.823 0.026 0.000 0.994 19 V HN 0.688 nan 8.190 nan 0.000 0.431 20 T N 6.558 121.141 114.554 0.048 0.000 2.756 20 T HA 0.559 4.911 4.350 0.004 0.000 0.290 20 T C -0.010 174.703 174.700 0.020 0.000 0.985 20 T CA -0.072 62.069 62.100 0.068 0.000 0.955 20 T CB 0.507 69.448 68.868 0.122 0.000 0.930 20 T HN 0.398 nan 8.240 nan 0.000 0.451 21 I N 3.555 124.142 120.570 0.027 0.000 2.301 21 I HA 0.462 4.634 4.170 0.004 0.000 0.292 21 I C 0.495 176.624 176.117 0.020 0.000 1.046 21 I CA -0.015 61.295 61.300 0.016 0.000 1.282 21 I CB 0.611 38.622 38.000 0.019 0.000 1.409 21 I HN 0.514 nan 8.210 nan 0.000 0.484 22 S N 4.130 119.837 115.700 0.012 0.000 2.558 22 S HA 0.257 4.729 4.470 0.004 0.000 0.277 22 S C -0.513 174.092 174.600 0.009 0.000 1.143 22 S CA -0.729 57.480 58.200 0.016 0.000 0.865 22 S CB 1.560 64.775 63.200 0.025 0.000 1.102 22 S HN 0.583 nan 8.310 nan 0.000 0.454 23 D N 1.919 122.325 120.400 0.011 0.000 2.369 23 D HA 0.150 4.792 4.640 0.004 0.000 0.211 23 D C 1.515 177.821 176.300 0.010 0.000 1.077 23 D CA 1.051 55.056 54.000 0.007 0.000 0.842 23 D CB 0.744 41.549 40.800 0.008 0.000 0.947 23 D HN 0.703 nan 8.370 nan 0.000 0.509 24 T N -3.193 111.370 114.554 0.014 0.000 3.057 24 T HA 0.133 4.486 4.350 0.004 0.000 0.254 24 T C 1.071 175.784 174.700 0.021 0.000 0.965 24 T CA -0.387 61.723 62.100 0.017 0.000 0.978 24 T CB 0.896 69.775 68.868 0.018 0.000 1.169 24 T HN -0.221 nan 8.240 nan 0.000 0.489 25 R N 3.346 123.863 120.500 0.027 0.000 2.758 25 R HA 0.406 4.749 4.340 0.004 0.000 0.263 25 R C 0.545 176.868 176.300 0.038 0.000 1.010 25 R CA 0.730 56.853 56.100 0.038 0.000 1.114 25 R CB -0.098 30.233 30.300 0.051 0.000 0.985 25 R HN 0.748 nan 8.270 nan 0.000 0.439 26 T N -3.560 111.025 114.554 0.052 0.000 2.901 26 T HA 0.398 4.750 4.350 0.004 0.000 0.293 26 T C 1.253 176.009 174.700 0.094 0.000 1.084 26 T CA -0.228 61.905 62.100 0.056 0.000 1.008 26 T CB 1.615 70.509 68.868 0.043 0.000 1.170 26 T HN 0.489 nan 8.240 nan 0.000 0.509 27 E N 0.504 120.775 120.200 0.119 0.000 2.187 27 E HA -0.205 4.147 4.350 0.004 0.000 0.199 27 E C 1.560 178.228 176.600 0.114 0.000 1.004 27 E CA 2.215 58.726 56.400 0.185 0.000 0.813 27 E CB -1.110 28.708 29.700 0.196 0.000 0.736 27 E HN 0.920 nan 8.360 nan 0.000 0.468 28 E N -0.320 119.925 120.200 0.075 0.000 2.158 28 E HA -0.006 4.346 4.350 0.004 0.000 0.191 28 E C 2.294 178.919 176.600 0.042 0.000 0.982 28 E CA 1.466 57.895 56.400 0.047 0.000 0.823 28 E CB 0.228 29.950 29.700 0.036 0.000 0.766 28 E HN 0.679 nan 8.360 nan 0.000 0.468 29 T N -1.980 112.605 114.554 0.050 0.000 3.069 29 T HA 0.038 4.390 4.350 0.004 0.000 0.252 29 T C 0.624 175.356 174.700 0.055 0.000 1.053 29 T CA -0.244 61.882 62.100 0.044 0.000 0.964 29 T CB 0.025 68.915 68.868 0.038 0.000 1.005 29 T HN -0.170 nan 8.240 nan 0.000 0.532 30 D N 2.360 122.807 120.400 0.078 0.000 2.541 30 D HA 0.104 4.746 4.640 0.004 0.000 0.231 30 D C 1.298 177.640 176.300 0.070 0.000 1.163 30 D CA -0.053 54.006 54.000 0.098 0.000 1.077 30 D CB 0.290 41.199 40.800 0.181 0.000 1.110 30 D HN 0.391 nan 8.370 nan 0.000 0.499 31 K N 0.731 121.162 120.400 0.052 0.000 2.063 31 K HA -0.149 4.173 4.320 0.004 0.000 0.208 31 K C 1.551 178.177 176.600 0.042 0.000 1.048 31 K CA 1.066 57.375 56.287 0.038 0.000 0.928 31 K CB 0.195 32.715 32.500 0.034 0.000 0.713 31 K HN 0.152 nan 8.250 nan 0.000 0.442 32 S N -0.197 115.537 115.700 0.057 0.000 2.387 32 S HA -0.045 4.427 4.470 0.004 0.000 0.226 32 S C 1.866 176.508 174.600 0.070 0.000 1.026 32 S CA 1.079 59.317 58.200 0.063 0.000 0.972 32 S CB -0.178 63.064 63.200 0.069 0.000 0.814 32 S HN 0.624 nan 8.310 nan 0.000 0.477 33 G N 1.124 109.979 108.800 0.092 0.000 2.408 33 G HA2 -0.202 3.760 3.960 0.004 0.000 0.217 33 G HA3 -0.202 3.760 3.960 0.004 0.000 0.217 33 G C 1.314 176.213 174.900 -0.002 0.000 1.150 33 G CA 0.495 45.651 45.100 0.093 0.000 0.776 33 G HN 0.479 nan 8.290 nan 0.000 0.542 34 Q N -0.640 119.155 119.800 -0.008 0.000 2.084 34 Q HA -0.025 4.318 4.340 0.004 0.000 0.202 34 Q C 2.463 178.469 176.000 0.010 0.000 0.978 34 Q CA 1.038 56.823 55.803 -0.030 0.000 0.844 34 Q CB -0.271 28.447 28.738 -0.033 0.000 0.898 34 Q HN 0.419 nan 8.270 nan 0.000 0.426 35 L N 0.711 121.948 121.223 0.024 0.000 2.046 35 L HA -0.168 4.175 4.340 0.004 0.000 0.208 35 L C 1.940 178.842 176.870 0.052 0.000 1.077 35 L CA 1.580 56.440 54.840 0.034 0.000 0.747 35 L CB -0.463 41.618 42.059 0.037 0.000 0.896 35 L HN 0.205 nan 8.230 nan 0.000 0.432 36 L N -1.123 120.134 121.223 0.057 0.000 2.012 36 L HA -0.276 4.067 4.340 0.004 0.000 0.210 36 L C 2.729 179.645 176.870 0.078 0.000 1.073 36 L CA 1.558 56.432 54.840 0.057 0.000 0.748 36 L CB -0.884 41.205 42.059 0.050 0.000 0.891 36 L HN 0.472 nan 8.230 nan 0.000 0.431 37 H N 0.229 119.275 119.070 -0.040 0.000 2.319 37 H HA -0.226 4.331 4.556 0.003 0.000 0.299 37 H C 2.125 177.439 175.328 -0.024 0.000 1.092 37 H CA 2.154 58.172 56.048 -0.051 0.000 1.302 37 H CB 0.077 29.771 29.762 -0.113 0.000 1.373 37 H HN 0.412 nan 8.280 nan 0.000 0.497 38 E N 0.109 120.402 120.200 0.155 0.000 2.038 38 E HA -0.140 4.212 4.350 0.004 0.000 0.195 38 E C 2.668 179.315 176.600 0.078 0.000 1.000 38 E CA 1.208 57.651 56.400 0.072 0.000 0.803 38 E CB -0.098 29.610 29.700 0.013 0.000 0.750 38 E HN 0.440 nan 8.360 nan 0.000 0.448 39 L N 0.588 121.853 121.223 0.071 0.000 2.042 39 L HA -0.230 4.112 4.340 0.004 0.000 0.210 39 L C 2.689 179.609 176.870 0.084 0.000 1.076 39 L CA 0.990 55.867 54.840 0.062 0.000 0.749 39 L CB -0.429 41.663 42.059 0.055 0.000 0.893 39 L HN 0.278 nan 8.230 nan 0.000 0.432 40 L N -0.241 121.045 121.223 0.106 0.000 2.017 40 L HA -0.248 4.095 4.340 0.004 0.000 0.208 40 L C 2.751 179.689 176.870 0.113 0.000 1.073 40 L CA 1.434 56.362 54.840 0.147 0.000 0.745 40 L CB -0.505 41.609 42.059 0.092 0.000 0.894 40 L HN 0.267 nan 8.230 nan 0.000 0.432 41 K N 0.490 120.960 120.400 0.118 0.000 2.026 41 K HA -0.212 4.111 4.320 0.004 0.000 0.208 41 K C 1.901 178.513 176.600 0.021 0.000 1.048 41 K CA 1.615 57.956 56.287 0.089 0.000 0.929 41 K CB -0.014 32.572 32.500 0.144 0.000 0.713 41 K HN 0.323 nan 8.250 nan 0.000 0.439 42 E N -0.382 119.830 120.200 0.020 0.000 2.204 42 E HA -0.145 4.207 4.350 0.004 0.000 0.195 42 E C 1.533 178.107 176.600 -0.043 0.000 0.990 42 E CA 0.823 57.218 56.400 -0.008 0.000 0.821 42 E CB 0.025 29.726 29.700 0.002 0.000 0.750 42 E HN 0.417 nan 8.360 nan 0.000 0.477 43 A N 0.122 122.906 122.820 -0.060 0.000 2.251 43 A HA 0.261 4.583 4.320 0.004 0.000 0.209 43 A C 1.642 178.995 177.584 -0.384 0.000 1.187 43 A CA 0.765 52.711 52.037 -0.153 0.000 0.823 43 A CB -0.078 18.894 19.000 -0.046 0.000 0.846 43 A HN 0.308 nan 8.150 nan 0.000 0.486 44 G N -1.207 107.427 108.800 -0.277 0.000 2.132 44 G HA2 -0.196 3.767 3.960 0.004 0.000 0.234 44 G HA3 -0.196 3.767 3.960 0.004 0.000 0.234 44 G C 0.103 174.816 174.900 -0.312 0.000 0.989 44 G CA 0.309 45.243 45.100 -0.276 0.000 0.676 44 G HN 0.650 nan 8.290 nan 0.000 0.522 45 H N -0.331 118.741 119.070 0.003 0.000 2.669 45 H HA 0.761 5.319 4.556 0.003 0.000 0.318 45 H C 0.208 175.530 175.328 -0.010 0.000 1.429 45 H CA -0.056 55.989 56.048 -0.005 0.000 1.460 45 H CB 1.444 31.200 29.762 -0.010 0.000 1.784 45 H HN 0.318 nan 8.280 nan 0.000 0.750 46 K N 0.521 120.995 120.400 0.123 0.000 2.464 46 K HA 0.392 4.714 4.320 0.004 0.000 0.253 46 K C -1.638 174.939 176.600 -0.038 0.000 0.933 46 K CA -0.618 55.686 56.287 0.028 0.000 0.801 46 K CB 2.035 34.554 32.500 0.033 0.000 1.271 46 K HN 0.225 nan 8.250 nan 0.000 0.430 47 V N 3.613 123.443 119.914 -0.140 0.000 2.333 47 V HA 0.158 4.280 4.120 0.004 0.000 0.274 47 V C 0.964 177.012 176.094 -0.077 0.000 1.028 47 V CA -0.262 61.930 62.300 -0.181 0.000 0.851 47 V CB 0.922 32.467 31.823 -0.463 0.000 1.000 47 V HN 1.033 nan 8.190 nan 0.000 0.456 48 T N -0.147 114.392 114.554 -0.025 0.000 3.054 48 T HA 0.255 4.607 4.350 0.004 0.000 0.255 48 T C 0.520 175.238 174.700 0.029 0.000 1.035 48 T CA 0.139 62.243 62.100 0.007 0.000 0.941 48 T CB 0.388 69.261 68.868 0.008 0.000 1.026 48 T HN 0.532 nan 8.240 nan 0.000 0.533 49 S N -0.054 115.673 115.700 0.044 0.000 2.535 49 S HA 0.604 5.077 4.470 0.004 0.000 0.272 49 S C -2.416 172.278 174.600 0.156 0.000 1.149 49 S CA -0.769 57.478 58.200 0.079 0.000 0.888 49 S CB 1.738 64.967 63.200 0.049 0.000 1.110 49 S HN 0.451 nan 8.310 nan 0.000 0.463 50 Y N 3.058 123.361 120.300 0.006 0.000 2.480 50 Y HA 0.599 5.151 4.550 0.003 0.000 0.329 50 Y C -1.682 174.231 175.900 0.022 0.000 1.127 50 Y CA -0.482 57.626 58.100 0.014 0.000 1.037 50 Y CB 1.233 39.708 38.460 0.025 0.000 1.320 50 Y HN 0.871 nan 8.280 nan 0.000 0.446 51 E N 5.844 125.624 120.200 -0.700 0.000 2.380 51 E HA 0.491 4.843 4.350 0.004 0.000 0.281 51 E C -2.059 174.219 176.600 -0.538 0.000 0.999 51 E CA -0.926 55.097 56.400 -0.628 0.000 0.800 51 E CB 2.006 31.558 29.700 -0.247 0.000 1.228 51 E HN 0.589 nan 8.360 nan 0.000 0.436 52 I N 2.702 123.026 120.570 -0.410 0.000 2.315 52 I HA 0.325 4.497 4.170 0.004 0.000 0.291 52 I C 0.043 176.089 176.117 -0.118 0.000 1.006 52 I CA -1.109 60.069 61.300 -0.202 0.000 1.265 52 I CB 1.399 39.325 38.000 -0.124 0.000 1.387 52 I HN 0.493 nan 8.210 nan 0.000 0.475 53 V N 3.914 123.784 119.914 -0.073 0.000 2.769 53 V HA 0.563 4.685 4.120 0.004 0.000 0.312 53 V C 0.068 176.148 176.094 -0.024 0.000 1.058 53 V CA -1.101 61.172 62.300 -0.046 0.000 0.952 53 V CB 1.609 33.411 31.823 -0.035 0.000 1.019 53 V HN 0.473 nan 8.190 nan 0.000 0.445 54 K N 1.852 122.241 120.400 -0.018 0.000 2.380 54 K HA 0.121 4.443 4.320 0.004 0.000 0.267 54 K C -0.250 176.348 176.600 -0.004 0.000 0.990 54 K CA 0.271 56.553 56.287 -0.009 0.000 0.946 54 K CB 0.409 32.905 32.500 -0.007 0.000 0.937 54 K HN 1.012 nan 8.250 nan 0.000 0.491 55 D N 2.386 122.786 120.400 0.001 0.000 2.517 55 D HA 0.072 4.714 4.640 0.004 0.000 0.220 55 D C -1.045 175.258 176.300 0.004 0.000 1.158 55 D CA -0.217 53.786 54.000 0.005 0.000 0.992 55 D CB -0.380 40.425 40.800 0.009 0.000 1.058 55 D HN 0.443 nan 8.370 nan 0.000 0.516 56 D N -0.532 119.870 120.400 0.003 0.000 2.655 56 D HA 0.143 4.786 4.640 0.004 0.000 0.229 56 D C 0.822 177.123 176.300 0.002 0.000 1.229 56 D CA -0.952 53.050 54.000 0.002 0.000 0.807 56 D CB 1.188 41.989 40.800 0.001 0.000 1.514 56 D HN -0.039 nan 8.370 nan 0.000 0.444 57 K N 0.323 120.724 120.400 0.002 0.000 2.034 57 K HA -0.300 4.023 4.320 0.004 0.000 0.214 57 K C 1.141 177.740 176.600 -0.001 0.000 1.051 57 K CA 2.065 58.352 56.287 0.000 0.000 0.931 57 K CB -0.032 32.468 32.500 -0.000 0.000 0.715 57 K HN 0.478 nan 8.250 nan 0.000 0.446 58 E N 0.289 120.488 120.200 -0.001 0.000 2.118 58 E HA -0.128 4.224 4.350 0.004 0.000 0.195 58 E C 2.077 178.676 176.600 -0.001 0.000 0.992 58 E CA 1.659 58.058 56.400 -0.002 0.000 0.804 58 E CB -0.143 29.556 29.700 -0.002 0.000 0.741 58 E HN 0.244 nan 8.360 nan 0.000 0.458 59 S N 0.109 115.808 115.700 -0.002 0.000 2.368 59 S HA -0.049 4.423 4.470 0.004 0.000 0.224 59 S C 1.987 176.586 174.600 -0.003 0.000 1.029 59 S CA 0.740 58.938 58.200 -0.003 0.000 0.988 59 S CB -0.199 62.997 63.200 -0.006 0.000 0.838 59 S HN 0.180 nan 8.310 nan 0.000 0.462 60 I N 1.738 122.307 120.570 -0.002 0.000 2.179 60 I HA -0.247 3.925 4.170 0.004 0.000 0.242 60 I C 2.680 178.796 176.117 -0.000 0.000 1.088 60 I CA 1.264 62.563 61.300 -0.001 0.000 1.357 60 I CB -0.440 37.561 38.000 0.001 0.000 1.051 60 I HN 0.333 nan 8.210 nan 0.000 0.409 61 Q N 0.181 119.980 119.800 -0.002 0.000 2.084 61 Q HA -0.296 4.046 4.340 0.004 0.000 0.202 61 Q C 2.227 178.231 176.000 0.006 0.000 0.978 61 Q CA 1.621 57.421 55.803 -0.004 0.000 0.844 61 Q CB -0.274 28.459 28.738 -0.008 0.000 0.898 61 Q HN 0.549 nan 8.270 nan 0.000 0.426 62 Q N 0.388 120.195 119.800 0.011 0.000 2.084 62 Q HA -0.186 4.156 4.340 0.004 0.000 0.202 62 Q C 2.007 178.024 176.000 0.029 0.000 0.978 62 Q CA 1.411 57.227 55.803 0.022 0.000 0.844 62 Q CB -0.131 28.615 28.738 0.013 0.000 0.898 62 Q HN 0.381 nan 8.270 nan 0.000 0.426 63 A N -0.144 122.685 122.820 0.015 0.000 1.930 63 A HA -0.105 4.218 4.320 0.004 0.000 0.217 63 A C 2.167 179.765 177.584 0.024 0.000 1.175 63 A CA 1.390 53.435 52.037 0.012 0.000 0.627 63 A CB -0.529 18.469 19.000 -0.004 0.000 0.815 63 A HN 0.307 nan 8.150 nan 0.000 0.443 64 V N -0.007 119.918 119.914 0.019 0.000 2.307 64 V HA -0.209 3.913 4.120 0.004 0.000 0.245 64 V C 2.520 178.639 176.094 0.042 0.000 1.045 64 V CA 1.805 64.116 62.300 0.018 0.000 1.024 64 V CB -0.686 31.133 31.823 -0.006 0.000 0.651 64 V HN 0.564 nan 8.190 nan 0.000 0.449 65 L N 0.062 121.314 121.223 0.048 0.000 2.141 65 L HA -0.118 4.224 4.340 0.004 0.000 0.209 65 L C 2.698 179.688 176.870 0.200 0.000 1.094 65 L CA 1.317 56.212 54.840 0.092 0.000 0.763 65 L CB -0.740 41.382 42.059 0.106 0.000 0.908 65 L HN 0.363 nan 8.230 nan 0.000 0.437 66 A N 0.376 123.287 122.820 0.152 0.000 1.902 66 A HA -0.129 4.193 4.320 0.004 0.000 0.217 66 A C 2.404 180.059 177.584 0.118 0.000 1.181 66 A CA 1.737 53.863 52.037 0.148 0.000 0.623 66 A CB -1.162 17.884 19.000 0.077 0.000 0.818 66 A HN 0.433 nan 8.150 nan 0.000 0.443 67 G N -1.718 107.130 108.800 0.080 0.000 2.418 67 G HA2 -0.266 3.697 3.960 0.004 0.000 0.217 67 G HA3 -0.266 3.697 3.960 0.004 0.000 0.217 67 G C 1.549 176.464 174.900 0.026 0.000 1.158 67 G CA 1.224 46.353 45.100 0.048 0.000 0.771 67 G HN 0.601 nan 8.290 nan 0.000 0.545 68 Y N 1.057 121.307 120.300 -0.083 0.000 2.165 68 Y HA -0.181 4.371 4.550 0.003 0.000 0.286 68 Y C 2.705 178.492 175.900 -0.188 0.000 1.155 68 Y CA 2.086 60.083 58.100 -0.172 0.000 1.164 68 Y CB -0.183 38.105 38.460 -0.286 0.000 0.978 68 Y HN 0.323 nan 8.280 nan 0.000 0.513 69 H N 0.303 119.377 119.070 0.007 0.000 2.547 69 H HA 0.051 4.609 4.556 0.004 0.000 0.272 69 H C 0.542 175.810 175.328 -0.100 0.000 0.989 69 H CA 0.671 56.684 56.048 -0.059 0.000 1.214 69 H CB -0.076 29.721 29.762 0.058 0.000 1.389 69 H HN 0.212 nan 8.280 nan 0.000 0.577 70 K N 2.771 123.175 120.400 0.006 0.000 2.349 70 K HA -0.030 4.293 4.320 0.004 0.000 0.289 70 K C 1.227 177.789 176.600 -0.062 0.000 1.064 70 K CA -0.317 55.964 56.287 -0.010 0.000 0.947 70 K CB 0.784 33.286 32.500 0.004 0.000 1.007 70 K HN 0.158 nan 8.250 nan 0.000 0.478 71 E N 3.296 123.467 120.200 -0.049 0.000 2.147 71 E HA -0.252 4.101 4.350 0.004 0.000 0.199 71 E C 0.243 176.812 176.600 -0.051 0.000 1.005 71 E CA 1.530 57.893 56.400 -0.062 0.000 0.810 71 E CB -0.258 29.419 29.700 -0.038 0.000 0.736 71 E HN 0.750 nan 8.360 nan 0.000 0.460 72 D N 0.795 121.177 120.400 -0.029 0.000 2.722 72 D HA 0.172 4.815 4.640 0.004 0.000 0.239 72 D C -0.336 175.958 176.300 -0.010 0.000 1.249 72 D CA -0.543 53.449 54.000 -0.013 0.000 0.830 72 D CB 0.143 40.943 40.800 -0.000 0.000 1.025 72 D HN -0.076 nan 8.370 nan 0.000 0.486 73 V N 0.998 120.895 119.914 -0.028 0.000 2.483 73 V HA 0.178 4.301 4.120 0.004 0.000 0.297 73 V C 0.118 176.194 176.094 -0.029 0.000 1.027 73 V CA -0.625 61.661 62.300 -0.023 0.000 0.855 73 V CB 2.202 34.010 31.823 -0.025 0.000 0.995 73 V HN 0.002 nan 8.190 nan 0.000 0.424 74 D N 2.585 122.987 120.400 0.003 0.000 2.379 74 D HA 0.173 4.815 4.640 0.004 0.000 0.218 74 D C 0.145 176.457 176.300 0.021 0.000 1.006 74 D CA 0.924 54.945 54.000 0.035 0.000 0.893 74 D CB 1.631 42.474 40.800 0.072 0.000 1.019 74 D HN 0.340 nan 8.370 nan 0.000 0.503 75 V N 1.195 121.113 119.914 0.006 0.000 2.925 75 V HA 0.357 4.479 4.120 0.004 0.000 0.311 75 V C -0.403 175.698 176.094 0.011 0.000 1.104 75 V CA -0.902 61.403 62.300 0.008 0.000 0.954 75 V CB 3.081 34.918 31.823 0.024 0.000 1.022 75 V HN -0.261 nan 8.190 nan 0.000 0.427 76 V N 5.037 124.956 119.914 0.008 0.000 2.448 76 V HA 0.553 4.675 4.120 0.004 0.000 0.295 76 V C -0.517 175.599 176.094 0.037 0.000 1.025 76 V CA -0.448 61.863 62.300 0.018 0.000 0.859 76 V CB 1.609 33.437 31.823 0.008 0.000 0.988 76 V HN 0.635 nan 8.190 nan 0.000 0.431 77 L N 5.060 126.315 121.223 0.054 0.000 2.325 77 L HA 0.717 5.059 4.340 0.004 0.000 0.281 77 L C 0.177 177.086 176.870 0.066 0.000 1.004 77 L CA -0.318 54.565 54.840 0.073 0.000 0.823 77 L CB 2.159 44.255 42.059 0.062 0.000 1.236 77 L HN 0.787 nan 8.230 nan 0.000 0.415 78 T N 0.110 114.702 114.554 0.064 0.000 2.912 78 T HA 0.685 5.037 4.350 0.004 0.000 0.288 78 T C -0.655 174.081 174.700 0.061 0.000 1.030 78 T CA -0.845 61.289 62.100 0.058 0.000 1.020 78 T CB 2.061 70.953 68.868 0.040 0.000 1.056 78 T HN 0.695 nan 8.240 nan 0.000 0.480 79 N N -0.020 118.716 118.700 0.060 0.000 2.287 79 N HA 0.685 5.427 4.740 0.004 0.000 0.289 79 N C -0.138 175.402 175.510 0.050 0.000 1.066 79 N CA -0.220 52.863 53.050 0.056 0.000 0.841 79 N CB 1.889 40.415 38.487 0.066 0.000 1.599 79 N HN 1.352 nan 8.380 nan 0.000 0.476 80 G N -0.389 108.437 108.800 0.043 0.000 2.612 80 G HA2 0.408 4.371 3.960 0.004 0.000 0.686 80 G HA3 0.408 4.371 3.960 0.004 0.000 0.686 80 G C 0.457 175.377 174.900 0.032 0.000 1.274 80 G CA 0.012 45.136 45.100 0.040 0.000 0.849 80 G HN 1.975 nan 8.290 nan 0.000 0.595 81 G N -1.784 107.034 108.800 0.030 0.000 2.162 81 G HA2 0.155 4.117 3.960 0.004 0.000 0.260 81 G HA3 0.155 4.117 3.960 0.004 0.000 0.260 81 G C 1.078 175.993 174.900 0.026 0.000 0.976 81 G CA 1.843 46.958 45.100 0.025 0.000 0.655 81 G HN 2.831 nan 8.290 nan 0.000 0.533 82 T N -1.737 112.835 114.554 0.031 0.000 2.918 82 T HA 0.862 5.214 4.350 0.004 0.000 0.283 82 T C 0.502 175.223 174.700 0.036 0.000 1.001 82 T CA 0.356 62.475 62.100 0.033 0.000 1.041 82 T CB 2.535 71.423 68.868 0.035 0.000 1.028 82 T HN 2.077 nan 8.240 nan 0.000 0.511 83 G N 0.305 109.126 108.800 0.035 0.000 2.321 83 G HA2 0.321 4.284 3.960 0.004 0.000 0.298 83 G HA3 0.321 4.284 3.960 0.004 0.000 0.298 83 G C 0.085 175.003 174.900 0.030 0.000 1.385 83 G CA -0.338 44.783 45.100 0.035 0.000 0.856 83 G HN 1.286 nan 8.290 nan 0.000 0.584 84 I N -1.382 119.205 120.570 0.028 0.000 3.883 84 I HA 0.301 4.474 4.170 0.004 0.000 0.326 84 I C 1.101 177.230 176.117 0.019 0.000 1.283 84 I CA 0.690 62.004 61.300 0.024 0.000 1.161 84 I CB -0.058 37.956 38.000 0.023 0.000 1.012 84 I HN 0.555 nan 8.210 nan 0.000 0.421 85 T N -0.700 113.865 114.554 0.018 0.000 2.824 85 T HA 0.273 4.625 4.350 0.004 0.000 0.277 85 T C 1.131 175.839 174.700 0.014 0.000 0.975 85 T CA -0.372 61.736 62.100 0.015 0.000 0.966 85 T CB 1.437 70.314 68.868 0.015 0.000 1.054 85 T HN 0.408 nan 8.240 nan 0.000 0.533 86 K N 0.374 120.780 120.400 0.011 0.000 2.283 86 K HA -0.079 4.243 4.320 0.004 0.000 0.202 86 K C 1.754 178.360 176.600 0.010 0.000 1.048 86 K CA 0.477 56.770 56.287 0.010 0.000 0.948 86 K CB -0.113 32.392 32.500 0.008 0.000 0.742 86 K HN 0.550 nan 8.250 nan 0.000 0.458 87 R N 1.258 121.765 120.500 0.011 0.000 2.310 87 R HA 0.111 4.454 4.340 0.004 0.000 0.202 87 R C -0.725 175.582 176.300 0.013 0.000 0.933 87 R CA 0.271 56.377 56.100 0.011 0.000 1.054 87 R CB -0.390 29.916 30.300 0.011 0.000 0.985 87 R HN 0.139 nan 8.270 nan 0.000 0.489 88 D N 1.996 122.405 120.400 0.014 0.000 2.412 88 D HA 0.108 4.751 4.640 0.004 0.000 0.224 88 D C 0.840 177.150 176.300 0.016 0.000 1.093 88 D CA -0.177 53.833 54.000 0.017 0.000 0.850 88 D CB 2.115 42.928 40.800 0.021 0.000 1.046 88 D HN 0.040 nan 8.370 nan 0.000 0.507 89 V N -0.073 119.850 119.914 0.014 0.000 3.346 89 V HA 0.065 4.188 4.120 0.004 0.000 0.309 89 V C 1.515 177.616 176.094 0.012 0.000 1.457 89 V CA -0.142 62.165 62.300 0.012 0.000 1.069 89 V CB 0.384 32.212 31.823 0.008 0.000 0.944 89 V HN 0.239 nan 8.190 nan 0.000 0.449 90 T N 1.883 116.446 114.554 0.016 0.000 2.622 90 T HA -0.141 4.211 4.350 0.004 0.000 0.266 90 T C 1.762 176.472 174.700 0.017 0.000 1.047 90 T CA 2.686 64.796 62.100 0.016 0.000 1.159 90 T CB -0.294 68.587 68.868 0.022 0.000 0.863 90 T HN 0.415 nan 8.240 nan 0.000 0.422 91 I N 1.306 121.889 120.570 0.022 0.000 2.163 91 I HA -0.123 4.050 4.170 0.004 0.000 0.243 91 I C 2.535 178.661 176.117 0.015 0.000 1.085 91 I CA 1.339 62.654 61.300 0.024 0.000 1.347 91 I CB -0.690 37.328 38.000 0.030 0.000 1.044 91 I HN 0.142 nan 8.210 nan 0.000 0.408 92 E N 0.270 120.477 120.200 0.012 0.000 2.106 92 E HA -0.126 4.227 4.350 0.004 0.000 0.192 92 E C 2.356 178.956 176.600 -0.000 0.000 0.984 92 E CA 1.315 57.718 56.400 0.006 0.000 0.806 92 E CB -0.485 29.218 29.700 0.006 0.000 0.750 92 E HN 0.482 nan 8.360 nan 0.000 0.458 93 A N 0.855 123.676 122.820 0.001 0.000 1.877 93 A HA -0.152 4.171 4.320 0.004 0.000 0.216 93 A C 2.606 180.183 177.584 -0.011 0.000 1.186 93 A CA 1.703 53.738 52.037 -0.004 0.000 0.620 93 A CB -0.703 18.296 19.000 -0.001 0.000 0.822 93 A HN 0.148 nan 8.150 nan 0.000 0.443 94 V N -0.451 119.458 119.914 -0.009 0.000 2.358 94 V HA -0.181 3.941 4.120 0.004 0.000 0.246 94 V C 2.769 178.847 176.094 -0.028 0.000 1.047 94 V CA 2.143 64.431 62.300 -0.019 0.000 1.035 94 V CB -0.767 31.048 31.823 -0.012 0.000 0.658 94 V HN 0.667 nan 8.190 nan 0.000 0.452 95 S N 0.418 116.108 115.700 -0.016 0.000 2.387 95 S HA -0.239 4.233 4.470 0.004 0.000 0.230 95 S C 2.074 176.658 174.600 -0.027 0.000 1.035 95 S CA 1.707 59.896 58.200 -0.017 0.000 1.014 95 S CB -0.359 62.839 63.200 -0.004 0.000 0.836 95 S HN 0.630 nan 8.310 nan 0.000 0.466 96 A N 0.645 123.449 122.820 -0.026 0.000 2.070 96 A HA 0.135 4.457 4.320 0.004 0.000 0.220 96 A C 2.021 179.577 177.584 -0.046 0.000 1.159 96 A CA 1.131 53.150 52.037 -0.030 0.000 0.656 96 A CB -0.467 18.519 19.000 -0.024 0.000 0.800 96 A HN 0.615 nan 8.150 nan 0.000 0.453 97 L N -0.722 120.467 121.223 -0.057 0.000 2.477 97 L HA 0.197 4.539 4.340 0.004 0.000 0.220 97 L C 0.211 177.017 176.870 -0.106 0.000 1.106 97 L CA -0.290 54.499 54.840 -0.085 0.000 0.851 97 L CB -0.312 41.693 42.059 -0.090 0.000 0.994 97 L HN 0.223 nan 8.230 nan 0.000 0.462 98 L N 0.806 121.976 121.223 -0.088 0.000 2.453 98 L HA 0.010 4.352 4.340 0.004 0.000 0.272 98 L C 0.926 177.745 176.870 -0.084 0.000 1.182 98 L CA -0.258 54.526 54.840 -0.094 0.000 0.858 98 L CB 0.519 42.531 42.059 -0.077 0.000 1.120 98 L HN 0.054 nan 8.230 nan 0.000 0.474 99 D N 1.281 121.626 120.400 -0.092 0.000 2.110 99 D HA -0.016 4.627 4.640 0.004 0.000 0.202 99 D C 0.593 176.861 176.300 -0.053 0.000 0.975 99 D CA 1.398 55.354 54.000 -0.074 0.000 0.839 99 D CB 0.311 41.065 40.800 -0.076 0.000 0.996 99 D HN 0.378 nan 8.370 nan 0.000 0.464 100 K N 0.671 121.038 120.400 -0.054 0.000 2.471 100 K HA 0.204 4.527 4.320 0.004 0.000 0.252 100 K C -1.201 175.374 176.600 -0.041 0.000 0.938 100 K CA -0.476 55.788 56.287 -0.037 0.000 0.796 100 K CB 2.124 34.608 32.500 -0.027 0.000 1.161 100 K HN -0.225 nan 8.250 nan 0.000 0.425 101 E N 4.932 125.118 120.200 -0.023 0.000 2.229 101 E HA 0.156 4.509 4.350 0.004 0.000 0.283 101 E C -0.613 175.994 176.600 0.012 0.000 1.030 101 E CA -0.471 55.922 56.400 -0.012 0.000 0.836 101 E CB 0.727 30.430 29.700 0.006 0.000 1.068 101 E HN 0.534 nan 8.360 nan 0.000 0.401 102 I N 7.013 127.594 120.570 0.018 0.000 2.224 102 I HA -0.012 4.160 4.170 0.004 0.000 0.293 102 I C 1.546 177.743 176.117 0.133 0.000 1.155 102 I CA -0.331 61.010 61.300 0.068 0.000 1.297 102 I CB 0.381 38.420 38.000 0.065 0.000 1.487 102 I HN 0.555 nan 8.210 nan 0.000 0.564 103 V N 2.375 122.349 119.914 0.100 0.000 2.453 103 V HA -0.187 3.935 4.120 0.004 0.000 0.252 103 V C 2.188 178.359 176.094 0.129 0.000 1.068 103 V CA 2.092 64.454 62.300 0.103 0.000 1.070 103 V CB -1.317 30.544 31.823 0.064 0.000 0.664 103 V HN 0.743 nan 8.190 nan 0.000 0.461 104 G N -0.908 107.977 108.800 0.142 0.000 2.470 104 G HA2 -0.250 3.712 3.960 0.004 0.000 0.220 104 G HA3 -0.250 3.712 3.960 0.004 0.000 0.220 104 G C 1.299 176.325 174.900 0.210 0.000 1.121 104 G CA 0.906 46.093 45.100 0.146 0.000 0.766 104 G HN 0.584 nan 8.290 nan 0.000 0.553 105 F N 2.331 122.362 119.950 0.135 0.000 2.060 105 F HA 0.067 4.596 4.527 0.004 0.000 0.295 105 F C 2.544 178.448 175.800 0.173 0.000 1.120 105 F CA 1.662 59.767 58.000 0.175 0.000 1.205 105 F CB -0.727 38.430 39.000 0.262 0.000 0.986 105 F HN 0.085 nan 8.300 nan 0.000 0.470 106 G N -0.395 108.385 108.800 -0.035 0.000 2.440 106 G HA2 -0.252 3.711 3.960 0.004 0.000 0.218 106 G HA3 -0.252 3.711 3.960 0.004 0.000 0.218 106 G C 1.563 176.456 174.900 -0.011 0.000 1.154 106 G CA 0.937 45.969 45.100 -0.112 0.000 0.767 106 G HN 0.475 nan 8.290 nan 0.000 0.552 107 E N -0.042 120.173 120.200 0.025 0.000 2.031 107 E HA -0.056 4.296 4.350 0.004 0.000 0.193 107 E C 2.603 179.208 176.600 0.009 0.000 0.994 107 E CA 0.803 57.216 56.400 0.022 0.000 0.800 107 E CB -0.230 29.489 29.700 0.031 0.000 0.752 107 E HN 0.372 nan 8.360 nan 0.000 0.447 108 L N 0.152 121.389 121.223 0.023 0.000 2.141 108 L HA -0.134 4.208 4.340 0.004 0.000 0.209 108 L C 2.408 179.272 176.870 -0.010 0.000 1.094 108 L CA 0.538 55.388 54.840 0.016 0.000 0.763 108 L CB -0.351 41.740 42.059 0.053 0.000 0.908 108 L HN 0.151 nan 8.230 nan 0.000 0.437 109 F N 0.991 120.822 119.950 -0.199 0.000 2.095 109 F HA -0.140 4.390 4.527 0.004 0.000 0.298 109 F C 1.946 177.671 175.800 -0.127 0.000 1.104 109 F CA 1.006 58.861 58.000 -0.241 0.000 1.232 109 F CB -0.154 38.546 39.000 -0.499 0.000 0.987 109 F HN -0.125 nan 8.300 nan 0.000 0.475 113 S N 0.825 116.364 115.700 -0.268 0.000 2.370 113 S HA -0.197 4.275 4.470 0.004 0.000 0.226 113 S C 1.747 176.261 174.600 -0.144 0.000 1.033 113 S CA 2.047 60.069 58.200 -0.297 0.000 1.011 113 S CB -0.294 62.587 63.200 -0.532 0.000 0.852 113 S HN 0.491 nan 8.310 nan 0.000 0.457 114 Y N 1.993 122.187 120.300 -0.177 0.000 2.145 114 Y HA -0.063 4.489 4.550 0.004 0.000 0.286 114 Y C 1.885 177.733 175.900 -0.086 0.000 1.145 114 Y CA 1.408 59.441 58.100 -0.112 0.000 1.148 114 Y CB -0.330 38.075 38.460 -0.092 0.000 0.981 114 Y HN 0.131 nan 8.280 nan 0.000 0.507 115 L N -0.350 120.897 121.223 0.039 0.000 2.109 115 L HA -0.123 4.220 4.340 0.004 0.000 0.207 115 L C 1.901 178.712 176.870 -0.098 0.000 1.086 115 L CA 1.661 56.489 54.840 -0.020 0.000 0.760 115 L CB -0.283 41.816 42.059 0.067 0.000 0.910 115 L HN 0.280 nan 8.230 nan 0.000 0.437 116 E N -1.365 118.778 120.200 -0.095 0.000 2.434 116 E HA -0.026 4.327 4.350 0.004 0.000 0.207 116 E C 0.724 177.264 176.600 -0.100 0.000 0.929 116 E CA 0.135 56.483 56.400 -0.087 0.000 1.001 116 E CB 0.586 30.250 29.700 -0.061 0.000 1.016 116 E HN 0.353 nan 8.360 nan 0.000 0.502 117 D N 0.039 120.364 120.400 -0.125 0.000 3.239 117 D HA 0.102 4.744 4.640 0.004 0.000 0.265 117 D C 1.541 177.769 176.300 -0.121 0.000 1.442 117 D CA 0.370 54.304 54.000 -0.110 0.000 1.178 117 D CB 0.359 41.099 40.800 -0.099 0.000 1.198 117 D HN 0.097 nan 8.370 nan 0.000 0.366 118 I N -1.916 118.572 120.570 -0.136 0.000 3.976 118 I HA 0.494 4.666 4.170 0.004 0.000 0.337 118 I C 1.154 177.174 176.117 -0.161 0.000 1.359 118 I CA -0.011 61.218 61.300 -0.119 0.000 1.098 118 I CB 0.159 38.113 38.000 -0.076 0.000 1.027 118 I HN 0.091 nan 8.210 nan 0.000 0.394 119 G N 2.942 111.559 108.800 -0.304 0.000 2.614 119 G HA2 -0.467 3.495 3.960 0.004 0.000 0.303 119 G HA3 -0.467 3.495 3.960 0.004 0.000 0.303 119 G C 1.015 175.813 174.900 -0.170 0.000 1.270 119 G CA 1.598 46.372 45.100 -0.543 0.000 0.988 119 G HN 0.726 nan 8.290 nan 0.000 0.551 120 S N -0.696 115.000 115.700 -0.007 0.000 2.420 120 S HA -0.131 4.341 4.470 0.004 0.000 0.237 120 S C 2.329 176.992 174.600 0.105 0.000 1.023 120 S CA 2.425 60.734 58.200 0.181 0.000 0.991 120 S CB -0.538 62.733 63.200 0.118 0.000 0.792 120 S HN 1.239 nan 8.310 nan 0.000 0.488 121 S N 2.329 118.052 115.700 0.039 0.000 2.419 121 S HA 0.250 4.722 4.470 0.004 0.000 0.233 121 S C 1.360 175.982 174.600 0.037 0.000 1.016 121 S CA 0.615 58.832 58.200 0.028 0.000 0.974 121 S CB -0.805 62.397 63.200 0.004 0.000 0.786 121 S HN 0.897 nan 8.310 nan 0.000 0.492 125 S N 1.787 117.539 115.700 0.086 0.000 2.560 125 S HA 0.382 4.855 4.470 0.004 0.000 0.284 125 S C 0.111 174.802 174.600 0.151 0.000 1.327 125 S CA 0.099 58.391 58.200 0.153 0.000 1.055 125 S CB 0.684 64.023 63.200 0.231 0.000 0.868 125 S HN 0.164 nan 8.310 nan 0.000 0.506 126 R N 1.072 121.650 120.500 0.130 0.000 2.621 126 R HA 0.763 5.106 4.340 0.004 0.000 0.292 126 R C -0.877 175.426 176.300 0.006 0.000 0.969 126 R CA -0.499 55.644 56.100 0.071 0.000 0.887 126 R CB 1.958 32.288 30.300 0.050 0.000 1.180 126 R HN 0.692 nan 8.270 nan 0.000 0.450 127 A N 2.946 125.751 122.820 -0.025 0.000 2.605 127 A HA 0.709 5.031 4.320 0.004 0.000 0.294 127 A C -1.672 175.958 177.584 0.077 0.000 1.062 127 A CA -0.592 51.395 52.037 -0.084 0.000 0.682 127 A CB 1.612 20.288 19.000 -0.539 0.000 1.278 127 A HN 0.714 nan 8.150 nan 0.000 0.410 128 I N 0.420 121.154 120.570 0.274 0.000 2.841 128 I HA 0.737 4.910 4.170 0.004 0.000 0.298 128 I C -0.243 176.086 176.117 0.354 0.000 1.304 128 I CA -0.335 61.148 61.300 0.305 0.000 1.019 128 I CB 2.319 40.395 38.000 0.125 0.000 1.282 128 I HN 1.085 nan 8.210 nan 0.000 0.432 129 G N 3.481 112.433 108.800 0.254 0.000 2.620 129 G HA2 0.827 4.790 3.960 0.004 0.000 0.301 129 G HA3 0.827 4.790 3.960 0.004 0.000 0.301 129 G C -1.106 173.673 174.900 -0.202 0.000 1.347 129 G CA -0.414 44.583 45.100 -0.170 0.000 0.971 129 G HN 1.033 nan 8.290 nan 0.000 0.488 130 G N -0.794 107.778 108.800 -0.379 0.000 2.441 130 G HA2 0.723 4.685 3.960 0.004 0.000 0.294 130 G HA3 0.723 4.685 3.960 0.004 0.000 0.294 130 G C -0.578 174.169 174.900 -0.255 0.000 1.393 130 G CA 0.270 45.229 45.100 -0.235 0.000 0.796 130 G HN 1.281 nan 8.290 nan 0.000 0.494 131 T N -2.114 112.346 114.554 -0.157 0.000 2.925 131 T HA 0.733 5.085 4.350 0.004 0.000 0.285 131 T C -0.883 173.751 174.700 -0.109 0.000 1.021 131 T CA -0.607 61.420 62.100 -0.123 0.000 1.042 131 T CB 1.778 70.600 68.868 -0.076 0.000 1.037 131 T HN 0.500 nan 8.240 nan 0.000 0.481 132 I N 2.224 122.742 120.570 -0.087 0.000 2.503 132 I HA 0.603 4.775 4.170 0.004 0.000 0.282 132 I C 0.963 177.061 176.117 -0.032 0.000 1.059 132 I CA 0.312 61.519 61.300 -0.154 0.000 1.081 132 I CB 1.007 38.854 38.000 -0.255 0.000 1.210 132 I HN 1.250 nan 8.210 nan 0.000 0.450 133 G N 5.801 114.575 108.800 -0.044 0.000 2.574 133 G HA2 -0.313 3.650 3.960 0.004 0.000 0.286 133 G HA3 -0.313 3.650 3.960 0.004 0.000 0.286 133 G C 0.711 175.656 174.900 0.075 0.000 1.212 133 G CA 0.094 45.240 45.100 0.077 0.000 0.979 133 G HN 0.587 nan 8.290 nan 0.000 0.557 134 R N 0.867 121.420 120.500 0.088 0.000 2.449 134 R HA 0.250 4.592 4.340 0.004 0.000 0.262 134 R C 0.607 176.940 176.300 0.054 0.000 1.006 134 R CA 0.323 56.440 56.100 0.029 0.000 1.104 134 R CB 0.097 30.364 30.300 -0.055 0.000 1.206 134 R HN 0.361 nan 8.270 nan 0.000 0.538 135 K N 0.000 120.451 120.400 0.085 0.000 2.352 135 K HA 0.495 4.817 4.320 0.004 0.000 0.240 135 K C -1.172 175.431 176.600 0.004 0.000 1.017 135 K CA -0.808 55.517 56.287 0.064 0.000 0.851 135 K CB 2.790 35.339 32.500 0.082 0.000 1.261 135 K HN -0.199 nan 8.250 nan 0.000 0.451 136 V N 1.110 120.994 119.914 -0.050 0.000 2.914 136 V HA 0.580 4.702 4.120 0.004 0.000 0.314 136 V C -1.500 174.440 176.094 -0.257 0.000 1.084 136 V CA -0.652 61.530 62.300 -0.197 0.000 0.963 136 V CB 2.101 33.773 31.823 -0.252 0.000 1.025 136 V HN 0.467 nan 8.190 nan 0.000 0.432 137 V N 5.744 125.402 119.914 -0.427 0.000 2.656 137 V HA 0.627 4.749 4.120 0.004 0.000 0.307 137 V C -1.228 174.492 176.094 -0.624 0.000 1.051 137 V CA -0.494 61.596 62.300 -0.351 0.000 0.893 137 V CB 1.777 33.484 31.823 -0.192 0.000 0.999 137 V HN 0.737 nan 8.190 nan 0.000 0.426 138 F N 1.670 121.499 119.950 -0.202 0.000 2.536 138 F HA 0.694 5.223 4.527 0.003 0.000 0.322 138 F C 0.506 176.217 175.800 -0.148 0.000 1.144 138 F CA -0.149 57.645 58.000 -0.344 0.000 0.924 138 F CB 2.343 41.015 39.000 -0.547 0.000 1.181 138 F HN 0.441 nan 8.300 nan 0.000 0.438 142 G N -0.238 108.596 108.800 0.055 0.000 2.813 142 G HA2 0.217 4.179 3.960 0.004 0.000 0.209 142 G HA3 0.217 4.179 3.960 0.004 0.000 0.209 142 G C 0.480 175.418 174.900 0.063 0.000 1.150 142 G CA 0.594 45.729 45.100 0.057 0.000 0.785 142 G HN 0.695 nan 8.290 nan 0.000 0.535 143 S N 0.452 116.194 115.700 0.071 0.000 2.579 143 S HA 0.254 4.727 4.470 0.004 0.000 0.275 143 S C 1.769 176.412 174.600 0.072 0.000 1.345 143 S CA 0.467 58.707 58.200 0.067 0.000 1.031 143 S CB 1.616 64.858 63.200 0.070 0.000 0.892 143 S HN 0.404 nan 8.310 nan 0.000 0.529 144 S N 2.318 118.053 115.700 0.059 0.000 2.382 144 S HA -0.019 4.453 4.470 0.004 0.000 0.228 144 S C 1.960 176.599 174.600 0.064 0.000 1.027 144 S CA 0.793 59.027 58.200 0.056 0.000 0.991 144 S CB -1.479 61.746 63.200 0.042 0.000 0.823 144 S HN 1.047 nan 8.310 nan 0.000 0.469 145 G N 1.459 110.297 108.800 0.062 0.000 2.408 145 G HA2 0.108 4.070 3.960 0.004 0.000 0.217 145 G HA3 0.108 4.070 3.960 0.004 0.000 0.217 145 G C 1.644 176.607 174.900 0.105 0.000 1.150 145 G CA 0.764 45.901 45.100 0.062 0.000 0.776 145 G HN 0.762 nan 8.290 nan 0.000 0.542 146 A N 0.208 123.118 122.820 0.149 0.000 1.873 146 A HA 0.101 4.423 4.320 0.004 0.000 0.215 146 A C 2.606 180.344 177.584 0.257 0.000 1.186 146 A CA 1.757 53.965 52.037 0.286 0.000 0.616 146 A CB -0.711 18.465 19.000 0.294 0.000 0.823 146 A HN 0.232 nan 8.150 nan 0.000 0.442 147 V N 0.097 120.098 119.914 0.145 0.000 2.287 147 V HA -0.289 3.833 4.120 0.004 0.000 0.248 147 V C 2.663 178.822 176.094 0.109 0.000 1.053 147 V CA 2.407 64.771 62.300 0.107 0.000 1.027 147 V CB -0.820 31.049 31.823 0.077 0.000 0.646 147 V HN 0.637 nan 8.190 nan 0.000 0.447 148 R N -0.454 120.103 120.500 0.096 0.000 2.083 148 R HA -0.192 4.150 4.340 0.004 0.000 0.237 148 R C 2.382 178.736 176.300 0.090 0.000 1.137 148 R CA 2.070 58.216 56.100 0.076 0.000 0.951 148 R CB -0.364 29.970 30.300 0.056 0.000 0.851 148 R HN 0.514 nan 8.270 nan 0.000 0.434 149 L N 0.689 121.985 121.223 0.122 0.000 2.005 149 L HA -0.007 4.335 4.340 0.004 0.000 0.207 149 L C 1.144 178.128 176.870 0.190 0.000 1.072 149 L CA 1.234 56.148 54.840 0.125 0.000 0.744 149 L CB -0.459 41.654 42.059 0.090 0.000 0.895 149 L HN 0.278 nan 8.230 nan 0.000 0.433 153 K N 0.997 121.427 120.400 0.050 0.000 2.243 153 K HA 0.330 4.652 4.320 0.004 0.000 0.201 153 K C 1.503 178.136 176.600 0.056 0.000 1.051 153 K CA 0.697 57.012 56.287 0.048 0.000 0.970 153 K CB 0.760 33.290 32.500 0.050 0.000 0.755 153 K HN 0.233 nan 8.250 nan 0.000 0.465 154 L N -1.030 120.235 121.223 0.070 0.000 2.691 154 L HA 0.201 4.543 4.340 0.004 0.000 0.185 154 L C 2.121 178.966 176.870 -0.041 0.000 1.081 154 L CA 0.029 54.911 54.840 0.069 0.000 0.865 154 L CB -0.176 42.003 42.059 0.200 0.000 1.370 154 L HN -0.135 nan 8.230 nan 0.000 0.488 155 I N 0.562 121.036 120.570 -0.160 0.000 2.133 155 I HA -0.268 3.904 4.170 0.004 0.000 0.238 155 I C 2.427 178.438 176.117 -0.176 0.000 1.074 155 I CA 1.488 62.559 61.300 -0.382 0.000 1.342 155 I CB -0.283 37.359 38.000 -0.596 0.000 1.053 155 I HN 0.171 nan 8.210 nan 0.000 0.404 156 L N 0.549 121.723 121.223 -0.081 0.000 2.043 156 L HA -0.182 4.160 4.340 0.004 0.000 0.212 156 L C -0.119 176.776 176.870 0.041 0.000 1.075 156 L CA 1.742 56.590 54.840 0.013 0.000 0.752 156 L CB -2.007 40.083 42.059 0.050 0.000 0.891 156 L HN 0.220 nan 8.230 nan 0.000 0.432 157 P HA -0.130 nan 4.420 nan 0.000 0.220 157 P C 1.084 178.402 177.300 0.030 0.000 1.148 157 P CA 1.125 64.240 63.100 0.025 0.000 0.803 157 P CB 0.120 31.828 31.700 0.014 0.000 0.782 158 E N -1.702 118.511 120.200 0.020 0.000 2.511 158 E HA 0.155 4.507 4.350 0.004 0.000 0.209 158 E C 1.886 178.540 176.600 0.090 0.000 0.986 158 E CA -0.123 56.309 56.400 0.054 0.000 0.974 158 E CB -0.439 29.290 29.700 0.050 0.000 1.030 158 E HN 0.269 nan 8.360 nan 0.000 0.490 159 L N 0.653 121.894 121.223 0.030 0.000 1.997 159 L HA -0.211 4.131 4.340 0.004 0.000 0.216 159 L C 2.354 179.245 176.870 0.035 0.000 1.074 159 L CA 1.927 56.764 54.840 -0.004 0.000 0.763 159 L CB -0.800 41.146 42.059 -0.189 0.000 0.890 159 L HN 0.232 nan 8.230 nan 0.000 0.434 160 G N -1.685 107.158 108.800 0.073 0.000 2.446 160 G HA2 -0.339 3.623 3.960 0.004 0.000 0.217 160 G HA3 -0.339 3.623 3.960 0.004 0.000 0.217 160 G C 1.511 176.471 174.900 0.100 0.000 1.168 160 G CA 0.926 46.073 45.100 0.077 0.000 0.771 160 G HN 0.454 nan 8.290 nan 0.000 0.551 161 H N 0.992 120.092 119.070 0.049 0.000 2.321 161 H HA -0.002 4.556 4.556 0.004 0.000 0.300 161 H C 2.638 178.052 175.328 0.143 0.000 1.087 161 H CA 1.551 57.656 56.048 0.095 0.000 1.319 161 H CB -0.188 29.614 29.762 0.068 0.000 1.379 161 H HN 0.356 nan 8.280 nan 0.000 0.501 162 I N 0.876 121.608 120.570 0.269 0.000 2.099 162 I HA -0.306 3.866 4.170 0.004 0.000 0.239 162 I C 2.865 179.021 176.117 0.064 0.000 1.066 162 I CA 2.021 63.434 61.300 0.189 0.000 1.324 162 I CB -0.654 37.457 38.000 0.185 0.000 1.037 162 I HN 0.394 nan 8.210 nan 0.000 0.401 163 T N -0.658 113.904 114.554 0.014 0.000 2.759 163 T HA -0.263 4.089 4.350 0.004 0.000 0.269 163 T C 1.788 176.351 174.700 -0.230 0.000 1.042 163 T CA 1.276 63.301 62.100 -0.126 0.000 1.140 163 T CB -0.902 67.827 68.868 -0.233 0.000 0.864 163 T HN 0.328 nan 8.240 nan 0.000 0.455 164 F N 2.607 122.402 119.950 -0.257 0.000 2.102 164 F HA 0.042 4.571 4.527 0.003 0.000 0.298 164 F C 2.423 178.138 175.800 -0.140 0.000 1.105 164 F CA 1.725 59.593 58.000 -0.219 0.000 1.239 164 F CB -0.574 38.302 39.000 -0.206 0.000 0.991 164 F HN 0.163 nan 8.300 nan 0.000 0.474 165 E N 0.487 120.579 120.200 -0.180 0.000 2.110 165 E HA -0.185 4.167 4.350 0.004 0.000 0.193 165 E C 2.094 178.607 176.600 -0.145 0.000 0.988 165 E CA 1.820 58.090 56.400 -0.216 0.000 0.804 165 E CB -0.477 29.167 29.700 -0.093 0.000 0.745 165 E HN 0.559 nan 8.360 nan 0.000 0.458 166 L N -0.663 120.534 121.223 -0.044 0.000 2.240 166 L HA -0.078 4.264 4.340 0.004 0.000 0.211 166 L C 2.091 179.004 176.870 0.071 0.000 1.106 166 L CA 0.763 55.619 54.840 0.027 0.000 0.793 166 L CB -0.333 41.775 42.059 0.083 0.000 0.927 166 L HN 0.208 nan 8.230 nan 0.000 0.446 167 H N -0.012 118.967 119.070 -0.153 0.000 2.428 167 H HA -0.008 4.550 4.556 0.004 0.000 0.296 167 H C 2.316 177.529 175.328 -0.191 0.000 1.062 167 H CA 1.106 57.066 56.048 -0.146 0.000 1.350 167 H CB 0.092 29.781 29.762 -0.122 0.000 1.403 167 H HN 0.188 nan 8.280 nan 0.000 0.533 168 R N 0.062 120.454 120.500 -0.179 0.000 2.052 168 R HA 0.009 4.351 4.340 0.004 0.000 0.224 168 R C 0.741 176.957 176.300 -0.140 0.000 1.149 168 R CA 0.335 56.303 56.100 -0.221 0.000 0.962 168 R CB -0.088 29.972 30.300 -0.400 0.000 0.856 168 R HN 0.288 nan 8.270 nan 0.000 0.433 169 Q N 0.000 119.719 119.800 -0.135 0.000 2.315 169 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 169 Q CA 0.000 55.755 55.803 -0.081 0.000 1.022 169 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 169 Q HN 0.000 nan 8.270 nan 0.000 0.481