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 2zu9_1_B DATA FIRST_RESID 2 DATA SEQUENCE LLEAPVYKEI FGAVTIHEVQ KVIKXDTXXX XXXXXTISNI PREKIYDLLG DATA SEQUENCE KXAVIVPXKN EKLHLVDGVL KAIPHKCPII IVSNSKREGP NRYKLEVDLI DATA SEQUENCE RHFYNLTHSK IIXIHQKDPG LAKAFKEVGY TDILDENGXI RSGKGEGXLV DATA SEQUENCE GLLLAKAIGA EYVGFVDADN YIPGAVNEYV KDYAAGFLXS ESEYTXVRLH DATA SEQUENCE WXXXXXXXXX XXXXXXXXXV SEITNHYLNL LVSEHTAFET TIXVTGNAGE DATA SEQUENCE HAXTXKLAEI LPFSTGYSIE PYEIVYILER FGKWENVEEF KDVFDQGIEI DATA SEQUENCE FQIETLNPHF HEDKGKEHVK EXLLLSLATI YHSKLATDNL RKRILKDLXX DATA SEQUENCE XXXXXXXEEP PKPLVXRPIK EIPIKEWXDI VEGNSETLLR FEL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.855 176.870 -0.024 0.000 1.165 2 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 2 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 3 L N 0.855 122.065 121.223 -0.022 0.000 2.376 3 L HA 0.506 4.877 4.340 0.052 0.000 0.258 3 L C -0.246 176.624 176.870 -0.000 0.000 1.013 3 L CA -0.612 54.220 54.840 -0.013 0.000 0.822 3 L CB 1.742 43.784 42.059 -0.028 0.000 1.388 3 L HN 0.404 nan 8.230 nan 0.000 0.413 4 E N 1.000 121.208 120.200 0.013 0.000 2.414 4 E HA 0.349 4.730 4.350 0.052 0.000 0.263 4 E C -0.269 176.347 176.600 0.027 0.000 1.000 4 E CA -0.228 56.187 56.400 0.024 0.000 0.914 4 E CB 0.801 30.523 29.700 0.035 0.000 0.948 4 E HN 0.630 nan 8.360 nan 0.000 0.444 5 A N 5.340 128.178 122.820 0.029 0.000 2.462 5 A HA 0.171 4.522 4.320 0.052 0.000 0.243 5 A C -1.922 175.697 177.584 0.057 0.000 1.076 5 A CA -1.203 50.854 52.037 0.034 0.000 0.773 5 A CB -0.129 18.890 19.000 0.032 0.000 1.010 5 A HN 0.410 nan 8.150 nan 0.000 0.493 6 P HA 0.139 nan 4.420 nan 0.000 0.268 6 P C 0.349 177.716 177.300 0.112 0.000 1.485 6 P CA 0.134 63.287 63.100 0.089 0.000 1.102 6 P CB 0.664 32.395 31.700 0.052 0.000 1.501 7 V N 3.657 123.643 119.914 0.120 0.000 2.484 7 V HA -0.007 4.144 4.120 0.052 0.000 0.236 7 V C 0.829 177.011 176.094 0.145 0.000 1.062 7 V CA 0.894 63.266 62.300 0.120 0.000 1.081 7 V CB -0.744 31.145 31.823 0.110 0.000 0.751 7 V HN 0.306 nan 8.190 nan 0.000 0.484 8 Y N 3.129 123.449 120.300 0.032 0.000 2.301 8 Y HA 0.527 5.108 4.550 0.052 0.000 0.325 8 Y C 0.101 175.996 175.900 -0.008 0.000 1.203 8 Y CA -0.918 57.183 58.100 0.002 0.000 1.255 8 Y CB 0.431 38.888 38.460 -0.007 0.000 1.232 8 Y HN 0.361 nan 8.280 nan 0.000 0.501 9 K N 2.615 122.427 120.400 -0.979 0.000 2.642 9 K HA 0.515 4.867 4.320 0.052 0.000 0.290 9 K C -1.931 174.130 176.600 -0.898 0.000 1.006 9 K CA -1.046 54.767 56.287 -0.789 0.000 0.869 9 K CB 1.721 33.880 32.500 -0.568 0.000 1.499 9 K HN 0.601 nan 8.250 nan 0.000 0.403 10 E N 1.192 120.997 120.200 -0.660 0.000 2.266 10 E HA 0.427 4.808 4.350 0.052 0.000 0.268 10 E C -0.867 175.241 176.600 -0.821 0.000 0.879 10 E CA -1.086 54.919 56.400 -0.659 0.000 0.762 10 E CB 1.750 31.180 29.700 -0.450 0.000 1.199 10 E HN 0.346 nan 8.360 nan 0.000 0.422 11 I N 2.887 122.924 120.570 -0.889 0.000 2.404 11 I HA 0.366 4.567 4.170 0.052 0.000 0.293 11 I C -0.756 174.785 176.117 -0.960 0.000 0.992 11 I CA -0.646 60.210 61.300 -0.740 0.000 1.149 11 I CB 0.419 38.199 38.000 -0.366 0.000 1.315 11 I HN 0.486 nan 8.210 nan 0.000 0.446 12 F N 3.698 123.591 119.950 -0.096 0.000 2.646 12 F HA 0.584 5.142 4.527 0.052 0.000 0.364 12 F C 1.001 176.730 175.800 -0.119 0.000 1.137 12 F CA -0.419 57.531 58.000 -0.083 0.000 1.085 12 F CB 1.190 40.127 39.000 -0.105 0.000 1.331 12 F HN 0.812 nan 8.300 nan 0.000 0.472 13 G N 2.241 111.073 108.800 0.054 0.000 2.596 13 G HA2 -0.279 3.713 3.960 0.052 0.000 0.304 13 G HA3 -0.279 3.713 3.960 0.052 0.000 0.304 13 G C 1.061 175.803 174.900 -0.262 0.000 1.189 13 G CA 0.429 45.429 45.100 -0.166 0.000 0.986 13 G HN 1.106 nan 8.290 nan 0.000 0.548 14 A N -0.507 121.962 122.820 -0.585 0.000 2.307 14 A HA 0.600 4.951 4.320 0.052 0.000 0.218 14 A C 0.778 178.219 177.584 -0.237 0.000 1.228 14 A CA 1.353 53.156 52.037 -0.389 0.000 0.857 14 A CB 0.033 18.721 19.000 -0.520 0.000 0.897 14 A HN 1.404 nan 8.150 nan 0.000 0.495 15 V N 1.104 120.914 119.914 -0.174 0.000 2.350 15 V HA 0.314 4.466 4.120 0.052 0.000 0.276 15 V C -0.044 175.965 176.094 -0.141 0.000 1.028 15 V CA -0.257 61.964 62.300 -0.132 0.000 0.860 15 V CB 1.111 32.909 31.823 -0.041 0.000 0.990 15 V HN 0.241 nan 8.190 nan 0.000 0.453 16 T N 6.816 121.246 114.554 -0.208 0.000 2.749 16 T HA 0.583 4.965 4.350 0.052 0.000 0.287 16 T C -0.098 174.373 174.700 -0.382 0.000 0.970 16 T CA -0.051 61.841 62.100 -0.348 0.000 0.980 16 T CB 0.450 69.063 68.868 -0.425 0.000 0.924 16 T HN 0.415 nan 8.240 nan 0.000 0.456 17 I N 4.173 124.532 120.570 -0.353 0.000 2.359 17 I HA 0.278 4.479 4.170 0.052 0.000 0.284 17 I C 0.080 175.984 176.117 -0.355 0.000 1.018 17 I CA -0.810 60.341 61.300 -0.248 0.000 1.173 17 I CB 0.739 38.729 38.000 -0.017 0.000 1.326 17 I HN 0.630 nan 8.210 nan 0.000 0.462 18 H N 4.178 123.071 119.070 -0.296 0.000 2.652 18 H HA 0.124 4.711 4.556 0.052 0.000 0.349 18 H C 0.178 175.422 175.328 -0.139 0.000 1.099 18 H CA -0.083 55.799 56.048 -0.276 0.000 1.417 18 H CB 0.807 30.328 29.762 -0.402 0.000 1.457 18 H HN 0.535 nan 8.280 nan 0.000 0.568 19 E N 2.006 122.236 120.200 0.051 0.000 2.418 19 E HA 0.034 4.415 4.350 0.052 0.000 0.261 19 E C -0.226 176.423 176.600 0.082 0.000 1.070 19 E CA -0.467 55.993 56.400 0.100 0.000 0.931 19 E CB 0.803 30.650 29.700 0.245 0.000 0.954 19 E HN 0.332 nan 8.360 nan 0.000 0.439 20 V N 3.400 123.335 119.914 0.034 0.000 2.694 20 V HA -0.076 4.075 4.120 0.052 0.000 0.306 20 V C -0.616 175.509 176.094 0.053 0.000 1.054 20 V CA 0.736 63.043 62.300 0.011 0.000 1.161 20 V CB 0.666 32.438 31.823 -0.084 0.000 0.916 20 V HN 0.692 nan 8.190 nan 0.000 0.490 21 Q N 5.798 125.637 119.800 0.065 0.000 2.340 21 Q HA 0.499 4.871 4.340 0.052 0.000 0.268 21 Q C -0.963 175.070 176.000 0.056 0.000 1.031 21 Q CA -0.655 55.187 55.803 0.064 0.000 0.804 21 Q CB 2.382 31.161 28.738 0.069 0.000 1.286 21 Q HN 0.657 nan 8.270 nan 0.000 0.448 22 K N 1.048 121.480 120.400 0.052 0.000 2.144 22 K HA 0.367 4.719 4.320 0.052 0.000 0.270 22 K C -0.555 176.064 176.600 0.032 0.000 1.005 22 K CA -0.586 55.732 56.287 0.051 0.000 0.932 22 K CB 1.348 33.879 32.500 0.052 0.000 1.021 22 K HN 0.284 nan 8.250 nan 0.000 0.462 23 V N 4.726 124.658 119.914 0.030 0.000 2.508 23 V HA -0.030 4.121 4.120 0.052 0.000 0.281 23 V C 1.226 177.328 176.094 0.014 0.000 1.041 23 V CA 0.067 62.374 62.300 0.012 0.000 1.016 23 V CB 0.761 32.591 31.823 0.012 0.000 0.984 23 V HN 0.706 nan 8.190 nan 0.000 0.478 24 I N 3.273 123.846 120.570 0.005 0.000 2.927 24 I HA 0.226 4.427 4.170 0.052 0.000 0.268 24 I C 0.846 176.965 176.117 0.002 0.000 1.153 24 I CA 0.973 62.277 61.300 0.007 0.000 1.459 24 I CB -0.157 37.846 38.000 0.005 0.000 1.149 24 I HN 0.603 nan 8.210 nan 0.000 0.443 38 I N 2.092 122.668 120.570 0.011 0.000 2.569 38 I HA 0.555 4.756 4.170 0.052 0.000 0.296 38 I C 0.124 176.242 176.117 0.001 0.000 1.028 38 I CA -0.609 60.695 61.300 0.006 0.000 1.082 38 I CB 2.101 40.102 38.000 0.003 0.000 1.264 38 I HN 0.085 nan 8.210 nan 0.000 0.429 39 S N 4.604 120.301 115.700 -0.005 0.000 2.480 39 S HA 0.339 4.840 4.470 0.052 0.000 0.286 39 S C -0.065 174.520 174.600 -0.025 0.000 1.180 39 S CA -0.609 57.582 58.200 -0.015 0.000 1.075 39 S CB 1.007 64.191 63.200 -0.025 0.000 0.996 39 S HN 0.581 nan 8.310 nan 0.000 0.487 40 N N 2.868 121.553 118.700 -0.026 0.000 2.511 40 N HA 0.269 5.041 4.740 0.052 0.000 0.249 40 N C -1.218 174.266 175.510 -0.044 0.000 0.971 40 N CA -0.485 52.546 53.050 -0.032 0.000 0.938 40 N CB 0.247 38.720 38.487 -0.023 0.000 1.131 40 N HN 0.369 nan 8.380 nan 0.000 0.505 41 I N 5.331 125.864 120.570 -0.061 0.000 2.310 41 I HA 0.305 4.506 4.170 0.052 0.000 0.287 41 I C -1.984 174.083 176.117 -0.083 0.000 1.073 41 I CA -2.253 59.001 61.300 -0.077 0.000 1.216 41 I CB 0.293 38.232 38.000 -0.101 0.000 1.415 41 I HN 0.387 nan 8.210 nan 0.000 0.480 42 P HA 0.073 nan 4.420 nan 0.000 0.265 42 P C 0.908 178.141 177.300 -0.111 0.000 1.193 42 P CA -0.156 62.902 63.100 -0.070 0.000 0.765 42 P CB 1.159 32.834 31.700 -0.042 0.000 0.823 43 R N 3.147 123.567 120.500 -0.134 0.000 2.153 43 R HA -0.236 4.135 4.340 0.052 0.000 0.252 43 R C 2.196 178.351 176.300 -0.242 0.000 1.158 43 R CA 2.435 58.385 56.100 -0.251 0.000 0.975 43 R CB -0.255 29.950 30.300 -0.159 0.000 0.871 43 R HN 0.635 nan 8.270 nan 0.000 0.450 44 E N 0.395 120.558 120.200 -0.062 0.000 2.058 44 E HA -0.251 4.130 4.350 0.052 0.000 0.194 44 E C 1.467 178.079 176.600 0.019 0.000 0.997 44 E CA 1.425 57.843 56.400 0.032 0.000 0.801 44 E CB -0.248 29.471 29.700 0.032 0.000 0.746 44 E HN 0.394 nan 8.360 nan 0.000 0.450 45 K N 0.224 120.606 120.400 -0.030 0.000 2.296 45 K HA 0.080 4.432 4.320 0.052 0.000 0.200 45 K C 2.207 178.778 176.600 -0.047 0.000 1.048 45 K CA 0.581 56.854 56.287 -0.023 0.000 0.966 45 K CB 0.042 32.524 32.500 -0.029 0.000 0.754 45 K HN 0.184 nan 8.250 nan 0.000 0.466 46 I N 0.212 120.708 120.570 -0.124 0.000 2.163 46 I HA -0.285 3.916 4.170 0.052 0.000 0.240 46 I C 1.898 177.971 176.117 -0.073 0.000 1.081 46 I CA 1.265 62.467 61.300 -0.162 0.000 1.353 46 I CB -0.192 37.629 38.000 -0.299 0.000 1.054 46 I HN 0.073 nan 8.210 nan 0.000 0.407 47 Y N 0.619 120.914 120.300 -0.007 0.000 2.256 47 Y HA -0.298 4.282 4.550 0.051 0.000 0.288 47 Y C 2.306 178.210 175.900 0.007 0.000 1.155 47 Y CA 1.280 59.383 58.100 0.004 0.000 1.203 47 Y CB -0.899 37.566 38.460 0.008 0.000 0.980 47 Y HN 0.245 nan 8.280 nan 0.000 0.530 48 D N -0.272 120.226 120.400 0.164 0.000 2.144 48 D HA -0.148 4.524 4.640 0.052 0.000 0.200 48 D C 2.217 178.559 176.300 0.070 0.000 0.978 48 D CA 0.678 54.738 54.000 0.099 0.000 0.833 48 D CB -0.232 40.607 40.800 0.065 0.000 0.961 48 D HN 0.349 nan 8.370 nan 0.000 0.470 49 L N -0.166 121.078 121.223 0.035 0.000 2.179 49 L HA 0.008 4.379 4.340 0.052 0.000 0.208 49 L C 2.175 179.054 176.870 0.015 0.000 1.096 49 L CA 0.460 55.292 54.840 -0.013 0.000 0.779 49 L CB -0.049 41.936 42.059 -0.123 0.000 0.922 49 L HN 0.059 nan 8.230 nan 0.000 0.443 50 L N -0.238 121.024 121.223 0.064 0.000 2.089 50 L HA -0.229 4.142 4.340 0.052 0.000 0.213 50 L C 2.496 179.421 176.870 0.092 0.000 1.079 50 L CA 1.496 56.395 54.840 0.099 0.000 0.758 50 L CB -1.467 40.696 42.059 0.174 0.000 0.891 50 L HN 0.460 nan 8.230 nan 0.000 0.433 51 G N -0.173 108.680 108.800 0.089 0.000 2.470 51 G HA2 -0.140 3.851 3.960 0.052 0.000 0.220 51 G HA3 -0.140 3.851 3.960 0.052 0.000 0.220 51 G C 0.916 175.860 174.900 0.074 0.000 1.121 51 G CA 0.332 45.475 45.100 0.073 0.000 0.766 51 G HN 0.343 nan 8.290 nan 0.000 0.553 55 V N 3.703 123.603 119.914 -0.023 0.000 2.333 55 V HA 0.383 4.535 4.120 0.052 0.000 0.274 55 V C 0.024 176.079 176.094 -0.065 0.000 1.028 55 V CA -0.095 62.189 62.300 -0.026 0.000 0.851 55 V CB 0.915 32.774 31.823 0.060 0.000 1.000 55 V HN 0.664 nan 8.190 nan 0.000 0.456 56 I N 5.291 125.748 120.570 -0.189 0.000 2.342 56 I HA 0.357 4.559 4.170 0.052 0.000 0.291 56 I C -0.317 175.824 176.117 0.039 0.000 1.010 56 I CA -0.437 60.792 61.300 -0.119 0.000 1.308 56 I CB 1.706 39.529 38.000 -0.295 0.000 1.400 56 I HN 0.273 nan 8.210 nan 0.000 0.488 57 V N 8.341 128.301 119.914 0.076 0.000 2.289 57 V HA 0.287 4.439 4.120 0.052 0.000 0.272 57 V C -2.001 174.153 176.094 0.101 0.000 1.026 57 V CA -1.358 61.002 62.300 0.101 0.000 0.807 57 V CB 0.730 32.590 31.823 0.061 0.000 1.044 57 V HN 0.601 nan 8.190 nan 0.000 0.443 61 N N 2.106 120.846 118.700 0.068 0.000 2.721 61 N HA -0.180 4.592 4.740 0.052 0.000 0.249 61 N C -0.788 174.747 175.510 0.043 0.000 1.072 61 N CA 0.959 54.045 53.050 0.061 0.000 0.710 61 N CB -0.204 38.318 38.487 0.058 0.000 0.993 61 N HN 0.570 nan 8.380 nan 0.000 0.547 62 E N 0.994 121.216 120.200 0.036 0.000 2.318 62 E HA 0.232 4.613 4.350 0.052 0.000 0.265 62 E C 0.431 177.039 176.600 0.014 0.000 1.069 62 E CA -0.340 56.071 56.400 0.017 0.000 0.893 62 E CB 0.776 30.480 29.700 0.006 0.000 1.076 62 E HN 0.152 nan 8.360 nan 0.000 0.414 63 K N 1.796 122.200 120.400 0.007 0.000 2.412 63 K HA 0.071 4.422 4.320 0.052 0.000 0.281 63 K C 1.418 178.029 176.600 0.018 0.000 1.027 63 K CA -0.103 56.200 56.287 0.027 0.000 0.989 63 K CB 0.516 33.045 32.500 0.049 0.000 0.935 63 K HN 0.335 nan 8.250 nan 0.000 0.475 64 L N 2.060 123.302 121.223 0.033 0.000 2.127 64 L HA -0.251 4.121 4.340 0.052 0.000 0.211 64 L C 2.519 179.393 176.870 0.007 0.000 1.089 64 L CA 1.296 56.146 54.840 0.017 0.000 0.757 64 L CB -0.657 41.421 42.059 0.032 0.000 0.899 64 L HN 0.794 nan 8.230 nan 0.000 0.434 65 H N 0.873 119.942 119.070 -0.003 0.000 2.389 65 H HA -0.117 4.472 4.556 0.055 0.000 0.299 65 H C 2.231 177.554 175.328 -0.010 0.000 1.081 65 H CA 1.376 57.426 56.048 0.004 0.000 1.345 65 H CB 0.240 30.014 29.762 0.021 0.000 1.393 65 H HN 0.320 nan 8.280 nan 0.000 0.520 66 L N 0.081 121.196 121.223 -0.180 0.000 2.072 66 L HA -0.128 4.243 4.340 0.052 0.000 0.205 66 L C 2.896 179.643 176.870 -0.204 0.000 1.079 66 L CA 0.669 55.375 54.840 -0.223 0.000 0.752 66 L CB -0.350 41.607 42.059 -0.170 0.000 0.906 66 L HN 0.095 nan 8.230 nan 0.000 0.436 67 V N 0.162 119.988 119.914 -0.147 0.000 2.332 67 V HA -0.336 3.815 4.120 0.052 0.000 0.248 67 V C 2.207 178.181 176.094 -0.201 0.000 1.055 67 V CA 2.221 64.439 62.300 -0.137 0.000 1.038 67 V CB -0.512 31.255 31.823 -0.095 0.000 0.651 67 V HN 0.466 nan 8.190 nan 0.000 0.450 68 D N 0.401 120.675 120.400 -0.209 0.000 2.104 68 D HA -0.122 4.550 4.640 0.052 0.000 0.194 68 D C 2.198 178.362 176.300 -0.227 0.000 0.994 68 D CA 1.643 55.512 54.000 -0.218 0.000 0.830 68 D CB -0.508 40.216 40.800 -0.127 0.000 0.959 68 D HN 0.353 nan 8.370 nan 0.000 0.452 69 G N -0.128 108.516 108.800 -0.260 0.000 2.418 69 G HA2 -0.215 3.777 3.960 0.052 0.000 0.217 69 G HA3 -0.215 3.777 3.960 0.052 0.000 0.217 69 G C 1.848 176.667 174.900 -0.134 0.000 1.158 69 G CA 1.052 46.040 45.100 -0.187 0.000 0.771 69 G HN 0.304 nan 8.290 nan 0.000 0.545 70 V N 1.104 120.931 119.914 -0.145 0.000 2.295 70 V HA -0.155 3.997 4.120 0.052 0.000 0.246 70 V C 2.937 178.958 176.094 -0.121 0.000 1.049 70 V CA 1.584 63.822 62.300 -0.102 0.000 1.024 70 V CB -0.491 31.287 31.823 -0.075 0.000 0.648 70 V HN 0.351 nan 8.190 nan 0.000 0.447 71 L N -0.515 120.564 121.223 -0.241 0.000 2.046 71 L HA -0.212 4.160 4.340 0.052 0.000 0.208 71 L C 2.514 179.279 176.870 -0.175 0.000 1.077 71 L CA 1.741 56.349 54.840 -0.387 0.000 0.747 71 L CB -0.695 40.767 42.059 -0.995 0.000 0.896 71 L HN 0.304 nan 8.230 nan 0.000 0.432 72 K N 0.022 120.368 120.400 -0.089 0.000 2.283 72 K HA -0.066 4.285 4.320 0.052 0.000 0.202 72 K C 1.984 178.640 176.600 0.093 0.000 1.048 72 K CA 1.039 57.415 56.287 0.148 0.000 0.948 72 K CB -0.084 32.479 32.500 0.104 0.000 0.742 72 K HN 0.285 nan 8.250 nan 0.000 0.458 73 A N 0.848 123.683 122.820 0.024 0.000 2.132 73 A HA 0.120 4.472 4.320 0.052 0.000 0.213 73 A C 0.854 178.457 177.584 0.031 0.000 1.154 73 A CA -0.043 52.002 52.037 0.013 0.000 0.753 73 A CB -0.026 18.953 19.000 -0.035 0.000 0.826 73 A HN 0.093 nan 8.150 nan 0.000 0.469 74 I N 1.751 122.352 120.570 0.052 0.000 2.533 74 I HA 0.123 4.325 4.170 0.052 0.000 0.284 74 I C -2.188 173.986 176.117 0.096 0.000 1.109 74 I CA -1.811 59.531 61.300 0.070 0.000 1.412 74 I CB 0.819 38.862 38.000 0.072 0.000 1.396 74 I HN 0.047 nan 8.210 nan 0.000 0.543 75 P HA -0.110 nan 4.420 nan 0.000 0.263 75 P C 0.412 177.775 177.300 0.104 0.000 1.175 75 P CA 0.384 63.551 63.100 0.111 0.000 0.761 75 P CB 0.394 32.180 31.700 0.144 0.000 0.794 76 H N 3.305 122.385 119.070 0.017 0.000 2.390 76 H HA -0.223 4.365 4.556 0.054 0.000 0.298 76 H C 1.879 177.220 175.328 0.022 0.000 1.106 76 H CA 2.109 58.164 56.048 0.011 0.000 1.297 76 H CB 0.141 29.881 29.762 -0.037 0.000 1.375 76 H HN 0.219 nan 8.280 nan 0.000 0.509 77 K N -0.198 120.248 120.400 0.078 0.000 2.074 77 K HA -0.079 4.272 4.320 0.052 0.000 0.209 77 K C 0.055 176.673 176.600 0.029 0.000 1.048 77 K CA 1.145 57.462 56.287 0.051 0.000 0.926 77 K CB -0.230 32.307 32.500 0.061 0.000 0.713 77 K HN 0.288 nan 8.250 nan 0.000 0.444 78 C N 3.192 122.515 119.300 0.038 0.000 2.576 78 C HA 0.263 4.754 4.460 0.052 0.000 0.401 78 C C -2.209 172.794 174.990 0.023 0.000 1.314 78 C CA -1.677 57.367 59.018 0.044 0.000 1.855 78 C CB 0.135 27.918 27.740 0.071 0.000 2.537 78 C HN 0.397 nan 8.230 nan 0.000 0.578 79 P HA 0.274 nan 4.420 nan 0.000 0.271 79 P C -0.714 176.612 177.300 0.043 0.000 1.216 79 P CA 0.374 63.494 63.100 0.032 0.000 0.771 79 P CB 0.603 32.322 31.700 0.032 0.000 0.864 80 I N 4.059 124.669 120.570 0.066 0.000 2.336 80 I HA 0.368 4.569 4.170 0.052 0.000 0.292 80 I C 0.521 176.683 176.117 0.075 0.000 0.991 80 I CA -0.688 60.655 61.300 0.070 0.000 1.227 80 I CB 1.080 39.139 38.000 0.098 0.000 1.366 80 I HN 0.124 nan 8.210 nan 0.000 0.466 81 I N 7.489 128.089 120.570 0.051 0.000 2.382 81 I HA 0.399 4.601 4.170 0.052 0.000 0.285 81 I C -0.438 175.719 176.117 0.068 0.000 1.007 81 I CA -0.354 60.982 61.300 0.060 0.000 1.142 81 I CB 1.408 39.427 38.000 0.032 0.000 1.289 81 I HN 0.387 nan 8.210 nan 0.000 0.453 82 I N 7.032 127.658 120.570 0.094 0.000 2.354 82 I HA 0.352 4.554 4.170 0.052 0.000 0.292 82 I C -0.502 175.682 176.117 0.112 0.000 0.989 82 I CA -0.805 60.553 61.300 0.096 0.000 1.188 82 I CB 1.810 39.869 38.000 0.099 0.000 1.342 82 I HN 0.162 nan 8.210 nan 0.000 0.457 83 V N 5.193 125.161 119.914 0.090 0.000 2.326 83 V HA 0.250 4.402 4.120 0.052 0.000 0.281 83 V C 0.123 176.230 176.094 0.021 0.000 1.015 83 V CA -0.413 61.925 62.300 0.064 0.000 0.823 83 V CB 1.317 33.175 31.823 0.059 0.000 1.009 83 V HN 0.791 nan 8.190 nan 0.000 0.436 84 S N 3.699 119.402 115.700 0.005 0.000 2.541 84 S HA 0.438 4.939 4.470 0.052 0.000 0.283 84 S C 0.346 174.696 174.600 -0.416 0.000 1.196 84 S CA -0.406 57.764 58.200 -0.049 0.000 1.062 84 S CB 0.877 64.208 63.200 0.218 0.000 1.009 84 S HN 0.761 nan 8.310 nan 0.000 0.502 85 N N 2.427 120.956 118.700 -0.285 0.000 2.433 85 N HA 0.278 5.050 4.740 0.052 0.000 0.270 85 N C -0.789 174.700 175.510 -0.034 0.000 1.354 85 N CA -0.237 52.609 53.050 -0.341 0.000 0.889 85 N CB 0.524 38.928 38.487 -0.138 0.000 1.285 85 N HN 0.393 nan 8.380 nan 0.000 0.503 86 S N 0.257 116.011 115.700 0.091 0.000 2.593 86 S HA 0.105 4.606 4.470 0.052 0.000 0.269 86 S C 0.179 174.955 174.600 0.293 0.000 1.334 86 S CA -0.443 57.880 58.200 0.205 0.000 1.015 86 S CB 0.876 64.208 63.200 0.220 0.000 0.912 86 S HN 0.322 nan 8.310 nan 0.000 0.541 87 K N 0.847 121.354 120.400 0.178 0.000 2.511 87 K HA -0.027 4.325 4.320 0.052 0.000 0.280 87 K C 0.653 177.329 176.600 0.127 0.000 1.008 87 K CA 0.476 56.842 56.287 0.132 0.000 1.050 87 K CB 0.282 32.836 32.500 0.091 0.000 0.889 87 K HN 0.499 nan 8.250 nan 0.000 0.484 88 R N 2.494 123.031 120.500 0.061 0.000 2.312 88 R HA 0.087 4.458 4.340 0.052 0.000 0.205 88 R C -0.209 176.100 176.300 0.015 0.000 0.904 88 R CA 0.411 56.513 56.100 0.004 0.000 1.052 88 R CB 0.458 30.685 30.300 -0.123 0.000 1.014 88 R HN 0.647 nan 8.270 nan 0.000 0.503 89 E N -1.020 119.195 120.200 0.026 0.000 2.390 89 E HA 0.334 4.715 4.350 0.052 0.000 0.277 89 E C -0.761 175.855 176.600 0.027 0.000 0.939 89 E CA -0.511 55.902 56.400 0.022 0.000 0.769 89 E CB 2.070 31.777 29.700 0.011 0.000 1.251 89 E HN 0.117 nan 8.360 nan 0.000 0.450 90 G N 2.857 111.671 108.800 0.024 0.000 2.386 90 G HA2 -0.190 3.801 3.960 0.052 0.000 0.295 90 G HA3 -0.190 3.801 3.960 0.052 0.000 0.295 90 G C -2.417 172.500 174.900 0.028 0.000 0.979 90 G CA 0.025 45.139 45.100 0.023 0.000 1.193 90 G HN 0.282 nan 8.290 nan 0.000 0.508 91 P HA 0.343 nan 4.420 nan 0.000 0.288 91 P C -0.555 176.773 177.300 0.047 0.000 1.297 91 P CA -1.160 61.960 63.100 0.034 0.000 0.864 91 P CB 1.112 32.831 31.700 0.031 0.000 1.237 92 N N 1.026 119.756 118.700 0.050 0.000 2.466 92 N HA 0.034 4.806 4.740 0.052 0.000 0.263 92 N C 1.002 176.567 175.510 0.092 0.000 1.178 92 N CA 0.124 53.218 53.050 0.073 0.000 0.983 92 N CB -0.276 38.253 38.487 0.070 0.000 1.331 92 N HN 0.239 nan 8.380 nan 0.000 0.500 93 R N 1.709 122.275 120.500 0.111 0.000 2.189 93 R HA -0.155 4.216 4.340 0.052 0.000 0.223 93 R C 0.956 177.343 176.300 0.145 0.000 1.092 93 R CA 0.805 56.970 56.100 0.109 0.000 0.989 93 R CB -0.180 30.186 30.300 0.110 0.000 0.876 93 R HN 0.561 nan 8.270 nan 0.000 0.457 94 Y N 2.106 122.461 120.300 0.091 0.000 2.224 94 Y HA -0.263 4.307 4.550 0.033 0.000 0.289 94 Y C 2.262 178.215 175.900 0.089 0.000 1.146 94 Y CA 1.577 59.752 58.100 0.125 0.000 1.182 94 Y CB -0.070 38.478 38.460 0.147 0.000 0.983 94 Y HN -0.209 nan 8.280 nan 0.000 0.524 95 K N 0.605 121.018 120.400 0.022 0.000 2.057 95 K HA -0.115 4.237 4.320 0.052 0.000 0.207 95 K C 1.982 178.537 176.600 -0.074 0.000 1.049 95 K CA 1.834 58.092 56.287 -0.048 0.000 0.931 95 K CB -0.774 31.741 32.500 0.026 0.000 0.714 95 K HN 0.462 nan 8.250 nan 0.000 0.440 96 L N 0.391 121.597 121.223 -0.030 0.000 2.042 96 L HA -0.190 4.182 4.340 0.052 0.000 0.210 96 L C 2.260 179.103 176.870 -0.046 0.000 1.076 96 L CA 1.724 56.551 54.840 -0.020 0.000 0.749 96 L CB -0.513 41.551 42.059 0.008 0.000 0.893 96 L HN 0.312 nan 8.230 nan 0.000 0.432 97 E N -0.324 119.826 120.200 -0.084 0.000 2.106 97 E HA -0.169 4.212 4.350 0.052 0.000 0.192 97 E C 2.310 178.826 176.600 -0.141 0.000 0.984 97 E CA 1.040 57.380 56.400 -0.100 0.000 0.806 97 E CB -0.070 29.573 29.700 -0.094 0.000 0.750 97 E HN 0.233 nan 8.360 nan 0.000 0.458 98 V N 2.067 121.823 119.914 -0.263 0.000 2.343 98 V HA -0.263 3.889 4.120 0.052 0.000 0.247 98 V C 1.656 177.740 176.094 -0.017 0.000 1.051 98 V CA 2.021 64.215 62.300 -0.177 0.000 1.036 98 V CB -0.417 31.260 31.823 -0.243 0.000 0.654 98 V HN 0.223 nan 8.190 nan 0.000 0.451 99 D N -0.238 120.153 120.400 -0.015 0.000 2.117 99 D HA -0.160 4.512 4.640 0.052 0.000 0.197 99 D C 1.955 178.296 176.300 0.069 0.000 0.987 99 D CA 1.229 55.249 54.000 0.034 0.000 0.829 99 D CB -0.360 40.447 40.800 0.012 0.000 0.961 99 D HN 0.369 nan 8.370 nan 0.000 0.460 100 L N 0.760 122.010 121.223 0.044 0.000 2.017 100 L HA -0.162 4.209 4.340 0.052 0.000 0.208 100 L C 1.952 178.889 176.870 0.113 0.000 1.073 100 L CA 1.421 56.307 54.840 0.078 0.000 0.745 100 L CB -0.362 41.711 42.059 0.023 0.000 0.894 100 L HN -0.063 nan 8.230 nan 0.000 0.432 101 I N -0.334 120.272 120.570 0.060 0.000 2.315 101 I HA -0.215 3.987 4.170 0.052 0.000 0.248 101 I C 2.683 178.808 176.117 0.013 0.000 1.117 101 I CA 1.258 62.594 61.300 0.059 0.000 1.404 101 I CB -1.444 36.583 38.000 0.045 0.000 1.071 101 I HN 0.329 nan 8.210 nan 0.000 0.419 102 R N -0.462 120.082 120.500 0.073 0.000 2.073 102 R HA -0.186 4.186 4.340 0.052 0.000 0.234 102 R C 2.445 178.838 176.300 0.155 0.000 1.134 102 R CA 1.359 57.526 56.100 0.112 0.000 0.952 102 R CB -0.632 29.796 30.300 0.212 0.000 0.850 102 R HN 0.493 nan 8.270 nan 0.000 0.433 103 H N -0.230 118.886 119.070 0.078 0.000 2.353 103 H HA -0.170 4.415 4.556 0.050 0.000 0.300 103 H C 1.956 177.321 175.328 0.061 0.000 1.090 103 H CA 1.800 57.888 56.048 0.067 0.000 1.327 103 H CB -0.022 29.778 29.762 0.064 0.000 1.383 103 H HN 0.177 nan 8.280 nan 0.000 0.508 104 F N 1.085 120.975 119.950 -0.100 0.000 2.095 104 F HA -0.284 4.286 4.527 0.071 0.000 0.298 104 F C 2.437 178.123 175.800 -0.189 0.000 1.104 104 F CA 1.838 59.735 58.000 -0.171 0.000 1.232 104 F CB -1.053 37.890 39.000 -0.095 0.000 0.987 104 F HN 0.191 nan 8.300 nan 0.000 0.475 105 Y N 1.450 121.520 120.300 -0.383 0.000 2.224 105 Y HA -0.200 4.380 4.550 0.050 0.000 0.289 105 Y C 2.197 177.943 175.900 -0.256 0.000 1.146 105 Y CA 2.062 59.872 58.100 -0.483 0.000 1.182 105 Y CB -0.871 37.166 38.460 -0.704 0.000 0.983 105 Y HN 0.062 nan 8.280 nan 0.000 0.524 106 N N 0.368 118.923 118.700 -0.242 0.000 2.364 106 N HA -0.118 4.654 4.740 0.052 0.000 0.183 106 N C 1.475 176.737 175.510 -0.413 0.000 1.022 106 N CA 1.463 54.380 53.050 -0.221 0.000 0.883 106 N CB -0.203 38.277 38.487 -0.012 0.000 0.965 106 N HN 0.454 nan 8.380 nan 0.000 0.438 107 L N -0.432 120.489 121.223 -0.504 0.000 2.554 107 L HA 0.116 4.487 4.340 0.052 0.000 0.225 107 L C 1.520 178.057 176.870 -0.556 0.000 1.104 107 L CA 0.759 55.302 54.840 -0.495 0.000 0.866 107 L CB 0.181 41.974 42.059 -0.443 0.000 1.047 107 L HN 0.210 nan 8.230 nan 0.000 0.468 108 T N -7.143 106.999 114.554 -0.685 0.000 2.993 108 T HA 0.055 4.436 4.350 0.052 0.000 0.260 108 T C 0.578 175.064 174.700 -0.357 0.000 0.939 108 T CA -0.178 61.590 62.100 -0.553 0.000 0.886 108 T CB 0.121 68.596 68.868 -0.656 0.000 1.209 108 T HN 0.135 nan 8.240 nan 0.000 0.518 109 H N 1.102 119.803 119.070 -0.615 0.000 2.820 109 H HA -0.103 4.484 4.556 0.051 0.000 0.295 109 H C 0.061 175.325 175.328 -0.107 0.000 1.187 109 H CA 0.245 55.977 56.048 -0.526 0.000 1.144 109 H CB -2.450 27.165 29.762 -0.246 0.000 1.354 109 H HN 0.458 nan 8.280 nan 0.000 0.395 110 S N 0.413 116.052 115.700 -0.101 0.000 2.579 110 S HA 0.189 4.690 4.470 0.052 0.000 0.275 110 S C 0.931 175.601 174.600 0.116 0.000 1.345 110 S CA -0.448 57.671 58.200 -0.136 0.000 1.031 110 S CB 1.069 64.216 63.200 -0.087 0.000 0.892 110 S HN 0.238 nan 8.310 nan 0.000 0.529 111 K N 2.290 122.706 120.400 0.026 0.000 2.285 111 K HA 0.481 4.833 4.320 0.052 0.000 0.286 111 K C -0.722 175.966 176.600 0.147 0.000 1.072 111 K CA 0.149 56.504 56.287 0.113 0.000 0.913 111 K CB 0.385 32.912 32.500 0.044 0.000 1.067 111 K HN 0.447 nan 8.250 nan 0.000 0.479 112 I N 4.306 125.014 120.570 0.230 0.000 2.656 112 I HA 0.426 4.627 4.170 0.052 0.000 0.292 112 I C -0.462 175.821 176.117 0.277 0.000 1.144 112 I CA -0.780 60.675 61.300 0.260 0.000 1.038 112 I CB 1.791 39.982 38.000 0.318 0.000 1.244 112 I HN 0.441 nan 8.210 nan 0.000 0.420 116 H N 4.250 123.205 119.070 -0.192 0.000 2.527 116 H HA 0.265 4.862 4.556 0.069 0.000 0.321 116 H C 0.680 175.930 175.328 -0.131 0.000 1.087 116 H CA 0.235 56.076 56.048 -0.345 0.000 1.337 116 H CB 1.648 30.910 29.762 -0.833 0.000 1.440 116 H HN 0.582 nan 8.280 nan 0.000 0.490 117 Q N 2.658 122.271 119.800 -0.311 0.000 2.217 117 Q HA -0.174 4.197 4.340 0.052 0.000 0.209 117 Q C 0.781 176.838 176.000 0.094 0.000 0.988 117 Q CA 1.472 57.231 55.803 -0.072 0.000 0.878 117 Q CB 0.237 28.888 28.738 -0.145 0.000 0.909 117 Q HN 0.513 nan 8.270 nan 0.000 0.424 118 K N 1.106 121.682 120.400 0.292 0.000 2.417 118 K HA 0.040 4.392 4.320 0.052 0.000 0.196 118 K C -0.277 176.384 176.600 0.102 0.000 1.023 118 K CA 0.008 56.416 56.287 0.202 0.000 1.122 118 K CB -0.014 32.601 32.500 0.190 0.000 0.850 118 K HN 0.229 nan 8.250 nan 0.000 0.521 119 D N 2.898 123.354 120.400 0.092 0.000 2.487 119 D HA -0.046 4.625 4.640 0.052 0.000 0.243 119 D C -1.326 174.988 176.300 0.024 0.000 1.154 119 D CA -1.252 52.755 54.000 0.012 0.000 0.876 119 D CB 1.287 42.088 40.800 0.003 0.000 1.161 119 D HN -0.003 nan 8.370 nan 0.000 0.478 120 P HA -0.051 nan 4.420 nan 0.000 0.226 120 P C 1.194 178.497 177.300 0.004 0.000 1.153 120 P CA 0.563 63.670 63.100 0.012 0.000 0.777 120 P CB 0.186 31.885 31.700 -0.003 0.000 0.794 121 G N 0.185 108.970 108.800 -0.025 0.000 2.484 121 G HA2 -0.129 3.862 3.960 0.052 0.000 0.218 121 G HA3 -0.129 3.862 3.960 0.052 0.000 0.218 121 G C 1.591 176.434 174.900 -0.095 0.000 1.130 121 G CA 0.129 45.187 45.100 -0.069 0.000 0.784 121 G HN 0.226 nan 8.290 nan 0.000 0.543 122 L N 0.316 121.529 121.223 -0.018 0.000 2.068 122 L HA 0.047 4.419 4.340 0.052 0.000 0.204 122 L C 3.377 180.391 176.870 0.240 0.000 1.076 122 L CA 0.920 55.793 54.840 0.056 0.000 0.753 122 L CB -0.361 41.829 42.059 0.218 0.000 0.910 122 L HN 0.294 nan 8.230 nan 0.000 0.439 123 A N 0.248 123.206 122.820 0.230 0.000 1.908 123 A HA -0.288 4.063 4.320 0.052 0.000 0.218 123 A C 2.345 180.051 177.584 0.202 0.000 1.181 123 A CA 2.155 54.346 52.037 0.257 0.000 0.627 123 A CB -0.501 18.584 19.000 0.141 0.000 0.818 123 A HN 0.354 nan 8.150 nan 0.000 0.445 124 K N -0.339 120.114 120.400 0.089 0.000 2.097 124 K HA -0.082 4.270 4.320 0.052 0.000 0.206 124 K C 2.080 178.689 176.600 0.015 0.000 1.049 124 K CA 1.262 57.572 56.287 0.039 0.000 0.933 124 K CB -0.324 32.167 32.500 -0.015 0.000 0.717 124 K HN 0.368 nan 8.250 nan 0.000 0.442 125 A N 0.424 123.197 122.820 -0.079 0.000 1.898 125 A HA -0.072 4.280 4.320 0.052 0.000 0.216 125 A C 1.858 179.459 177.584 0.028 0.000 1.181 125 A CA 1.068 52.966 52.037 -0.232 0.000 0.620 125 A CB -0.690 17.818 19.000 -0.821 0.000 0.819 125 A HN 0.338 nan 8.150 nan 0.000 0.442 126 F N 0.320 120.427 119.950 0.262 0.000 2.186 126 F HA -0.086 4.470 4.527 0.049 0.000 0.299 126 F C 2.297 178.243 175.800 0.244 0.000 1.090 126 F CA 1.755 59.967 58.000 0.353 0.000 1.307 126 F CB -0.223 38.986 39.000 0.348 0.000 1.019 126 F HN 0.120 nan 8.300 nan 0.000 0.489 127 K N 0.196 120.800 120.400 0.340 0.000 2.026 127 K HA -0.177 4.174 4.320 0.052 0.000 0.208 127 K C 1.950 178.646 176.600 0.161 0.000 1.048 127 K CA 1.727 58.139 56.287 0.209 0.000 0.929 127 K CB -0.294 32.290 32.500 0.140 0.000 0.713 127 K HN 0.280 nan 8.250 nan 0.000 0.439 128 E N 0.426 120.704 120.200 0.129 0.000 2.153 128 E HA -0.156 4.226 4.350 0.052 0.000 0.194 128 E C 1.839 178.507 176.600 0.114 0.000 0.988 128 E CA 1.533 57.988 56.400 0.091 0.000 0.811 128 E CB -0.008 29.721 29.700 0.047 0.000 0.746 128 E HN 0.256 nan 8.360 nan 0.000 0.466 129 V N -2.657 117.358 119.914 0.168 0.000 3.461 129 V HA 0.291 4.443 4.120 0.052 0.000 0.267 129 V C 1.270 177.479 176.094 0.192 0.000 1.186 129 V CA 0.596 63.004 62.300 0.179 0.000 1.154 129 V CB -0.340 31.618 31.823 0.225 0.000 0.802 129 V HN 0.281 nan 8.190 nan 0.000 0.474 130 G N -0.067 108.852 108.800 0.199 0.000 2.160 130 G HA2 -0.341 3.650 3.960 0.052 0.000 0.244 130 G HA3 -0.341 3.650 3.960 0.052 0.000 0.244 130 G C -0.265 174.752 174.900 0.196 0.000 1.022 130 G CA 0.446 45.645 45.100 0.164 0.000 0.741 130 G HN 1.013 nan 8.290 nan 0.000 0.508 131 Y N 1.418 121.830 120.300 0.186 0.000 2.478 131 Y HA 0.493 5.075 4.550 0.052 0.000 0.329 131 Y C 1.380 177.372 175.900 0.152 0.000 0.967 131 Y CA 0.063 58.272 58.100 0.183 0.000 1.255 131 Y CB 1.195 39.833 38.460 0.297 0.000 1.103 131 Y HN 0.296 nan 8.280 nan 0.000 0.497 132 T N -0.777 113.684 114.554 -0.155 0.000 3.054 132 T HA 0.087 4.469 4.350 0.052 0.000 0.255 132 T C 0.714 175.301 174.700 -0.189 0.000 1.035 132 T CA -0.011 62.039 62.100 -0.083 0.000 0.941 132 T CB 0.040 68.885 68.868 -0.037 0.000 1.026 132 T HN 0.479 nan 8.240 nan 0.000 0.533 133 D N 1.475 121.621 120.400 -0.425 0.000 2.264 133 D HA 0.069 4.741 4.640 0.052 0.000 0.208 133 D C 1.553 177.779 176.300 -0.123 0.000 0.966 133 D CA 0.440 54.271 54.000 -0.282 0.000 0.864 133 D CB -0.027 40.554 40.800 -0.365 0.000 0.933 133 D HN 0.448 nan 8.370 nan 0.000 0.499 134 I N 0.225 120.755 120.570 -0.067 0.000 3.428 134 I HA -0.002 4.199 4.170 0.052 0.000 0.286 134 I C -0.004 176.037 176.117 -0.128 0.000 1.287 134 I CA 0.177 61.406 61.300 -0.120 0.000 1.396 134 I CB 0.294 38.066 38.000 -0.380 0.000 1.062 134 I HN -0.187 nan 8.210 nan 0.000 0.471 135 L N 1.472 122.645 121.223 -0.084 0.000 2.334 135 L HA 0.250 4.622 4.340 0.052 0.000 0.277 135 L C 0.007 176.858 176.870 -0.032 0.000 1.075 135 L CA -0.945 53.872 54.840 -0.039 0.000 0.804 135 L CB 0.779 42.839 42.059 0.001 0.000 1.174 135 L HN 0.126 nan 8.230 nan 0.000 0.438 136 D N 0.629 121.018 120.400 -0.018 0.000 2.469 136 D HA 0.047 4.719 4.640 0.052 0.000 0.278 136 D C 0.643 176.937 176.300 -0.010 0.000 1.231 136 D CA -0.387 53.603 54.000 -0.016 0.000 1.075 136 D CB 0.500 41.294 40.800 -0.010 0.000 1.121 136 D HN 0.298 nan 8.370 nan 0.000 0.571 137 E N -0.912 119.283 120.200 -0.008 0.000 2.274 137 E HA -0.043 4.338 4.350 0.052 0.000 0.194 137 E C 0.774 177.375 176.600 0.001 0.000 0.996 137 E CA 0.502 56.900 56.400 -0.005 0.000 0.840 137 E CB -0.329 29.367 29.700 -0.006 0.000 0.772 137 E HN 0.395 nan 8.360 nan 0.000 0.491 138 N N 0.662 119.365 118.700 0.005 0.000 2.370 138 N HA 0.093 4.865 4.740 0.052 0.000 0.198 138 N C 0.785 176.304 175.510 0.015 0.000 1.156 138 N CA 0.787 53.842 53.050 0.009 0.000 0.839 138 N CB 0.767 39.259 38.487 0.009 0.000 0.989 138 N HN 0.110 nan 8.380 nan 0.000 0.468 142 R N 2.311 122.796 120.500 -0.025 0.000 2.643 142 R HA 0.331 4.703 4.340 0.052 0.000 0.270 142 R C 0.335 176.623 176.300 -0.020 0.000 1.061 142 R CA 0.161 56.247 56.100 -0.023 0.000 1.107 142 R CB 0.918 31.195 30.300 -0.038 0.000 0.999 142 R HN 0.735 nan 8.270 nan 0.000 0.460 143 S N 1.359 117.052 115.700 -0.011 0.000 2.565 143 S HA 0.554 5.055 4.470 0.052 0.000 0.276 143 S C -0.344 174.238 174.600 -0.031 0.000 1.326 143 S CA 0.598 58.791 58.200 -0.011 0.000 1.045 143 S CB 0.864 64.066 63.200 0.004 0.000 0.918 143 S HN 0.894 nan 8.310 nan 0.000 0.505 144 G N 3.012 111.787 108.800 -0.041 0.000 2.312 144 G HA2 0.034 4.025 3.960 0.052 0.000 0.347 144 G HA3 0.034 4.025 3.960 0.052 0.000 0.347 144 G C -0.050 174.806 174.900 -0.073 0.000 1.564 144 G CA -0.192 44.870 45.100 -0.063 0.000 0.981 144 G HN 0.695 nan 8.290 nan 0.000 0.678 145 K N -0.073 120.270 120.400 -0.096 0.000 2.057 145 K HA -0.042 4.310 4.320 0.052 0.000 0.207 145 K C 2.524 179.056 176.600 -0.113 0.000 1.049 145 K CA 2.313 58.542 56.287 -0.097 0.000 0.931 145 K CB -0.545 31.884 32.500 -0.120 0.000 0.714 145 K HN 0.713 nan 8.250 nan 0.000 0.440 146 G N 0.766 109.497 108.800 -0.116 0.000 2.418 146 G HA2 -0.254 3.737 3.960 0.052 0.000 0.217 146 G HA3 -0.254 3.737 3.960 0.052 0.000 0.217 146 G C 1.127 175.953 174.900 -0.123 0.000 1.158 146 G CA 0.938 45.962 45.100 -0.127 0.000 0.771 146 G HN 0.345 nan 8.290 nan 0.000 0.545 147 E N 0.529 120.677 120.200 -0.086 0.000 2.077 147 E HA 0.097 4.479 4.350 0.052 0.000 0.193 147 E C 2.084 178.651 176.600 -0.056 0.000 0.989 147 E CA 0.624 56.979 56.400 -0.074 0.000 0.800 147 E CB -0.572 29.090 29.700 -0.064 0.000 0.746 147 E HN 0.361 nan 8.360 nan 0.000 0.452 151 V N 0.804 120.755 119.914 0.062 0.000 2.343 151 V HA -0.131 4.021 4.120 0.052 0.000 0.247 151 V C 2.425 178.592 176.094 0.121 0.000 1.051 151 V CA 2.358 64.771 62.300 0.188 0.000 1.036 151 V CB -1.198 30.768 31.823 0.239 0.000 0.654 151 V HN 0.573 nan 8.190 nan 0.000 0.451 152 G N -0.311 108.543 108.800 0.090 0.000 2.422 152 G HA2 -0.245 3.747 3.960 0.052 0.000 0.218 152 G HA3 -0.245 3.747 3.960 0.052 0.000 0.218 152 G C 1.569 176.484 174.900 0.025 0.000 1.146 152 G CA 1.068 46.216 45.100 0.080 0.000 0.769 152 G HN 0.448 nan 8.290 nan 0.000 0.547 153 L N 0.376 121.603 121.223 0.008 0.000 2.046 153 L HA 0.135 4.506 4.340 0.052 0.000 0.208 153 L C 2.621 179.434 176.870 -0.095 0.000 1.077 153 L CA 1.341 56.161 54.840 -0.033 0.000 0.747 153 L CB -0.450 41.597 42.059 -0.019 0.000 0.896 153 L HN 0.205 nan 8.230 nan 0.000 0.432 154 L N -1.378 119.733 121.223 -0.185 0.000 2.093 154 L HA -0.203 4.168 4.340 0.052 0.000 0.208 154 L C 2.471 179.260 176.870 -0.135 0.000 1.085 154 L CA 1.078 55.688 54.840 -0.383 0.000 0.755 154 L CB -0.473 40.956 42.059 -1.049 0.000 0.904 154 L HN 0.285 nan 8.230 nan 0.000 0.435 155 L N -0.580 120.668 121.223 0.042 0.000 2.093 155 L HA -0.180 4.192 4.340 0.052 0.000 0.208 155 L C 2.846 179.751 176.870 0.059 0.000 1.085 155 L CA 1.105 56.036 54.840 0.151 0.000 0.755 155 L CB -0.695 41.459 42.059 0.159 0.000 0.904 155 L HN 0.236 nan 8.230 nan 0.000 0.435 156 A N -0.098 122.724 122.820 0.004 0.000 1.933 156 A HA -0.242 4.109 4.320 0.052 0.000 0.218 156 A C 2.397 179.964 177.584 -0.028 0.000 1.175 156 A CA 1.818 53.841 52.037 -0.023 0.000 0.628 156 A CB -0.393 18.567 19.000 -0.067 0.000 0.814 156 A HN 0.314 nan 8.150 nan 0.000 0.444 157 K N -0.356 120.019 120.400 -0.042 0.000 2.097 157 K HA -0.014 4.337 4.320 0.052 0.000 0.205 157 K C 2.049 178.640 176.600 -0.015 0.000 1.050 157 K CA 1.010 57.269 56.287 -0.047 0.000 0.938 157 K CB -0.271 32.182 32.500 -0.078 0.000 0.718 157 K HN 0.370 nan 8.250 nan 0.000 0.442 158 A N 1.493 124.327 122.820 0.023 0.000 2.015 158 A HA -0.076 4.276 4.320 0.052 0.000 0.219 158 A C 1.857 179.463 177.584 0.036 0.000 1.163 158 A CA 1.271 53.344 52.037 0.061 0.000 0.646 158 A CB -0.614 18.473 19.000 0.145 0.000 0.806 158 A HN 0.562 nan 8.150 nan 0.000 0.448 159 I N -4.867 115.718 120.570 0.024 0.000 3.875 159 I HA 0.484 4.685 4.170 0.052 0.000 0.329 159 I C 1.045 177.163 176.117 0.001 0.000 1.295 159 I CA 0.439 61.748 61.300 0.015 0.000 1.129 159 I CB -0.242 37.769 38.000 0.019 0.000 1.008 159 I HN 0.283 nan 8.210 nan 0.000 0.413 160 G N 1.822 110.616 108.800 -0.010 0.000 2.160 160 G HA2 -0.205 3.786 3.960 0.052 0.000 0.244 160 G HA3 -0.205 3.786 3.960 0.052 0.000 0.244 160 G C 0.357 175.233 174.900 -0.040 0.000 1.022 160 G CA 0.029 45.113 45.100 -0.026 0.000 0.741 160 G HN 0.938 nan 8.290 nan 0.000 0.508 161 A N -0.651 122.142 122.820 -0.044 0.000 2.425 161 A HA 0.665 5.017 4.320 0.052 0.000 0.249 161 A C 1.035 178.544 177.584 -0.124 0.000 1.084 161 A CA 0.879 52.884 52.037 -0.053 0.000 0.781 161 A CB 0.380 19.354 19.000 -0.043 0.000 1.019 161 A HN 0.504 nan 8.150 nan 0.000 0.490 162 E N -0.100 119.994 120.200 -0.177 0.000 2.364 162 E HA 0.109 4.490 4.350 0.052 0.000 0.196 162 E C -1.009 175.142 176.600 -0.749 0.000 0.990 162 E CA 0.617 56.750 56.400 -0.446 0.000 0.886 162 E CB 0.281 29.660 29.700 -0.535 0.000 0.866 162 E HN 0.748 nan 8.360 nan 0.000 0.493 163 Y N -0.415 119.744 120.300 -0.234 0.000 2.553 163 Y HA 0.414 4.994 4.550 0.050 0.000 0.347 163 Y C -0.453 175.337 175.900 -0.183 0.000 1.019 163 Y CA -1.493 56.419 58.100 -0.314 0.000 1.032 163 Y CB 1.806 39.990 38.460 -0.459 0.000 1.284 163 Y HN -0.298 nan 8.280 nan 0.000 0.466 164 V N -0.636 119.269 119.914 -0.014 0.000 2.709 164 V HA 1.056 5.207 4.120 0.052 0.000 0.308 164 V C -0.389 175.537 176.094 -0.280 0.000 1.062 164 V CA -0.756 61.433 62.300 -0.185 0.000 0.901 164 V CB 1.479 33.114 31.823 -0.313 0.000 1.003 164 V HN 0.982 nan 8.190 nan 0.000 0.425 165 G N 2.900 111.475 108.800 -0.374 0.000 2.566 165 G HA2 0.735 4.726 3.960 0.052 0.000 0.311 165 G HA3 0.735 4.726 3.960 0.052 0.000 0.311 165 G C -1.538 173.090 174.900 -0.455 0.000 1.322 165 G CA -0.613 44.236 45.100 -0.419 0.000 0.969 165 G HN 0.556 nan 8.290 nan 0.000 0.490 166 F N 1.136 120.989 119.950 -0.162 0.000 2.450 166 F HA 0.638 5.187 4.527 0.037 0.000 0.332 166 F C 0.449 176.340 175.800 0.150 0.000 1.093 166 F CA -0.758 57.220 58.000 -0.037 0.000 1.003 166 F CB 2.509 41.410 39.000 -0.165 0.000 1.151 166 F HN 0.417 nan 8.300 nan 0.000 0.474 167 V N -0.744 119.369 119.914 0.331 0.000 2.808 167 V HA 0.543 4.694 4.120 0.052 0.000 0.308 167 V C -1.074 175.173 176.094 0.254 0.000 1.099 167 V CA -1.012 61.486 62.300 0.330 0.000 0.920 167 V CB 1.703 33.738 31.823 0.354 0.000 1.014 167 V HN 0.547 nan 8.190 nan 0.000 0.425 168 D N 3.195 123.744 120.400 0.248 0.000 2.382 168 D HA 0.532 5.203 4.640 0.052 0.000 0.245 168 D C 1.009 177.395 176.300 0.144 0.000 1.120 168 D CA 0.521 54.635 54.000 0.191 0.000 0.890 168 D CB 2.105 43.026 40.800 0.202 0.000 1.201 168 D HN 0.938 nan 8.370 nan 0.000 0.433 169 A N 2.001 124.877 122.820 0.094 0.000 2.208 169 A HA -0.080 4.272 4.320 0.052 0.000 0.209 169 A C 0.940 178.521 177.584 -0.005 0.000 1.161 169 A CA 0.300 52.359 52.037 0.037 0.000 0.782 169 A CB -0.031 18.983 19.000 0.023 0.000 0.816 169 A HN 0.522 nan 8.150 nan 0.000 0.477 170 D N -0.494 119.913 120.400 0.012 0.000 2.561 170 D HA 0.003 4.675 4.640 0.052 0.000 0.232 170 D C -0.290 175.917 176.300 -0.154 0.000 1.198 170 D CA -0.445 53.511 54.000 -0.073 0.000 0.826 170 D CB -0.591 40.199 40.800 -0.017 0.000 0.992 170 D HN 0.117 nan 8.370 nan 0.000 0.490 171 N N 0.610 119.259 118.700 -0.084 0.000 2.458 171 N HA -0.019 4.752 4.740 0.052 0.000 0.270 171 N C -0.068 175.366 175.510 -0.127 0.000 1.102 171 N CA -0.274 52.742 53.050 -0.058 0.000 0.967 171 N CB 0.627 39.147 38.487 0.055 0.000 1.078 171 N HN 0.043 nan 8.380 nan 0.000 0.471 172 Y N 2.294 122.637 120.300 0.073 0.000 2.561 172 Y HA 0.215 4.813 4.550 0.081 0.000 0.291 172 Y C 0.562 176.502 175.900 0.066 0.000 1.141 172 Y CA 0.514 58.657 58.100 0.072 0.000 1.303 172 Y CB 0.289 38.803 38.460 0.089 0.000 1.015 172 Y HN 0.420 nan 8.280 nan 0.000 0.547 173 I N 1.070 121.743 120.570 0.172 0.000 2.428 173 I HA 0.194 4.395 4.170 0.052 0.000 0.279 173 I C -1.914 174.195 176.117 -0.013 0.000 1.040 173 I CA -1.893 59.463 61.300 0.093 0.000 1.171 173 I CB 1.734 39.787 38.000 0.089 0.000 1.312 173 I HN -0.147 nan 8.210 nan 0.000 0.470 174 P HA -0.161 nan 4.420 nan 0.000 0.216 174 P C 1.739 178.983 177.300 -0.093 0.000 1.153 174 P CA 1.224 64.291 63.100 -0.055 0.000 0.858 174 P CB 0.273 31.955 31.700 -0.031 0.000 0.789 175 G N -0.217 108.540 108.800 -0.072 0.000 2.462 175 G HA2 -0.253 3.739 3.960 0.052 0.000 0.220 175 G HA3 -0.253 3.739 3.960 0.052 0.000 0.220 175 G C 1.591 176.376 174.900 -0.190 0.000 1.121 175 G CA 0.876 45.920 45.100 -0.093 0.000 0.758 175 G HN 0.342 nan 8.290 nan 0.000 0.559 176 A N 0.018 122.678 122.820 -0.267 0.000 1.929 176 A HA 0.169 4.521 4.320 0.052 0.000 0.216 176 A C 2.563 179.496 177.584 -1.086 0.000 1.176 176 A CA 1.522 53.240 52.037 -0.532 0.000 0.628 176 A CB -0.402 18.345 19.000 -0.422 0.000 0.816 176 A HN 0.228 nan 8.150 nan 0.000 0.444 177 V N 1.213 120.697 119.914 -0.715 0.000 2.358 177 V HA -0.260 3.892 4.120 0.052 0.000 0.246 177 V C 2.529 178.440 176.094 -0.304 0.000 1.047 177 V CA 2.077 64.062 62.300 -0.524 0.000 1.035 177 V CB -0.914 30.819 31.823 -0.151 0.000 0.658 177 V HN 0.758 nan 8.190 nan 0.000 0.452 178 N N 0.171 118.744 118.700 -0.211 0.000 2.104 178 N HA -0.254 4.517 4.740 0.052 0.000 0.190 178 N C 2.022 177.457 175.510 -0.125 0.000 1.024 178 N CA 1.974 54.961 53.050 -0.105 0.000 0.853 178 N CB -0.025 38.427 38.487 -0.058 0.000 1.008 178 N HN 0.660 nan 8.380 nan 0.000 0.424 179 E N -0.692 119.392 120.200 -0.193 0.000 2.072 179 E HA -0.188 4.193 4.350 0.052 0.000 0.191 179 E C 1.634 178.174 176.600 -0.101 0.000 0.985 179 E CA 0.868 57.189 56.400 -0.132 0.000 0.801 179 E CB -0.093 29.544 29.700 -0.105 0.000 0.750 179 E HN 0.393 nan 8.360 nan 0.000 0.452 180 Y N 0.465 120.648 120.300 -0.194 0.000 2.114 180 Y HA -0.229 4.347 4.550 0.043 0.000 0.282 180 Y C 2.518 177.916 175.900 -0.836 0.000 1.165 180 Y CA 0.826 58.654 58.100 -0.454 0.000 1.148 180 Y CB -1.186 37.067 38.460 -0.345 0.000 0.972 180 Y HN -0.035 nan 8.280 nan 0.000 0.504 181 V N 0.103 119.847 119.914 -0.284 0.000 2.343 181 V HA -0.278 3.873 4.120 0.052 0.000 0.247 181 V C 2.185 178.215 176.094 -0.106 0.000 1.051 181 V CA 1.980 64.184 62.300 -0.161 0.000 1.036 181 V CB -0.612 31.235 31.823 0.039 0.000 0.654 181 V HN 0.347 nan 8.190 nan 0.000 0.451 182 K N -0.184 120.152 120.400 -0.106 0.000 2.097 182 K HA -0.141 4.211 4.320 0.052 0.000 0.205 182 K C 1.872 178.401 176.600 -0.118 0.000 1.050 182 K CA 1.461 57.692 56.287 -0.093 0.000 0.938 182 K CB -0.246 32.197 32.500 -0.096 0.000 0.718 182 K HN 0.441 nan 8.250 nan 0.000 0.442 183 D N 0.053 120.360 120.400 -0.155 0.000 2.144 183 D HA -0.142 4.530 4.640 0.052 0.000 0.200 183 D C 1.765 177.996 176.300 -0.114 0.000 0.978 183 D CA 1.126 55.045 54.000 -0.135 0.000 0.833 183 D CB -0.190 40.547 40.800 -0.105 0.000 0.961 183 D HN 0.165 nan 8.370 nan 0.000 0.470 184 Y N 1.463 121.687 120.300 -0.125 0.000 2.145 184 Y HA -0.084 4.493 4.550 0.045 0.000 0.286 184 Y C 2.544 178.222 175.900 -0.369 0.000 1.145 184 Y CA 0.363 58.291 58.100 -0.287 0.000 1.148 184 Y CB -1.229 37.162 38.460 -0.115 0.000 0.981 184 Y HN -0.076 nan 8.280 nan 0.000 0.507 185 A N 0.254 123.089 122.820 0.024 0.000 1.883 185 A HA -0.154 4.197 4.320 0.052 0.000 0.217 185 A C 2.563 180.076 177.584 -0.118 0.000 1.186 185 A CA 2.277 54.307 52.037 -0.011 0.000 0.624 185 A CB -1.317 17.663 19.000 -0.034 0.000 0.822 185 A HN 0.399 nan 8.150 nan 0.000 0.444 186 A N -0.529 122.196 122.820 -0.158 0.000 1.892 186 A HA 0.036 4.387 4.320 0.052 0.000 0.218 186 A C 2.463 179.855 177.584 -0.321 0.000 1.188 186 A CA 2.214 54.132 52.037 -0.198 0.000 0.631 186 A CB -1.523 17.376 19.000 -0.168 0.000 0.822 186 A HN 0.816 nan 8.150 nan 0.000 0.447 187 G N -1.282 107.266 108.800 -0.420 0.000 2.421 187 G HA2 -0.162 3.830 3.960 0.052 0.000 0.216 187 G HA3 -0.162 3.830 3.960 0.052 0.000 0.216 187 G C 1.300 175.741 174.900 -0.765 0.000 1.171 187 G CA 1.140 45.795 45.100 -0.741 0.000 0.775 187 G HN 0.406 nan 8.290 nan 0.000 0.543 188 F N 0.847 120.599 119.950 -0.330 0.000 2.216 188 F HA 0.204 4.760 4.527 0.049 0.000 0.300 188 F C 1.805 177.472 175.800 -0.222 0.000 1.085 188 F CA -0.140 57.725 58.000 -0.226 0.000 1.326 188 F CB -0.689 38.141 39.000 -0.283 0.000 1.027 188 F HN -0.019 nan 8.300 nan 0.000 0.497 192 E N 0.274 120.610 120.200 0.227 0.000 2.562 192 E HA 0.328 4.709 4.350 0.052 0.000 0.214 192 E C -0.072 176.602 176.600 0.124 0.000 0.979 192 E CA -0.030 56.457 56.400 0.145 0.000 1.002 192 E CB 1.192 30.967 29.700 0.126 0.000 1.048 192 E HN 0.539 nan 8.360 nan 0.000 0.488 193 S N -0.031 115.759 115.700 0.150 0.000 2.532 193 S HA 0.193 4.695 4.470 0.052 0.000 0.301 193 S C 0.565 175.189 174.600 0.039 0.000 1.083 193 S CA -0.576 57.689 58.200 0.108 0.000 1.025 193 S CB 1.310 64.597 63.200 0.145 0.000 1.056 193 S HN 0.075 nan 8.310 nan 0.000 0.494 194 E N 1.676 121.802 120.200 -0.123 0.000 2.482 194 E HA -0.016 4.365 4.350 0.052 0.000 0.196 194 E C -0.751 175.541 176.600 -0.513 0.000 1.047 194 E CA 0.630 56.823 56.400 -0.345 0.000 0.869 194 E CB 0.119 29.511 29.700 -0.514 0.000 0.836 194 E HN 0.617 nan 8.360 nan 0.000 0.520 195 Y N 0.479 120.768 120.300 -0.017 0.000 2.841 195 Y HA 0.267 4.847 4.550 0.051 0.000 0.329 195 Y C 0.187 176.107 175.900 0.033 0.000 1.062 195 Y CA -0.321 57.749 58.100 -0.051 0.000 1.281 195 Y CB 1.024 39.383 38.460 -0.168 0.000 1.147 195 Y HN -0.234 nan 8.280 nan 0.000 0.521 199 R N 4.334 124.879 120.500 0.075 0.000 2.534 199 R HA 0.808 5.179 4.340 0.052 0.000 0.301 199 R C -1.123 175.170 176.300 -0.012 0.000 0.961 199 R CA -0.738 55.393 56.100 0.051 0.000 0.871 199 R CB 2.365 32.660 30.300 -0.008 0.000 1.170 199 R HN 0.578 nan 8.270 nan 0.000 0.446 200 L N 2.717 123.889 121.223 -0.086 0.000 2.334 200 L HA 0.420 4.792 4.340 0.052 0.000 0.277 200 L C 0.235 176.753 176.870 -0.587 0.000 1.075 200 L CA -0.580 54.103 54.840 -0.262 0.000 0.804 200 L CB 0.923 42.804 42.059 -0.297 0.000 1.174 200 L HN 0.544 nan 8.230 nan 0.000 0.438 201 H N 1.730 120.432 119.070 -0.612 0.000 2.637 201 H HA 0.341 4.928 4.556 0.053 0.000 0.363 201 H C -1.441 173.582 175.328 -0.509 0.000 1.131 201 H CA -0.729 54.903 56.048 -0.694 0.000 1.183 201 H CB 1.601 31.176 29.762 -0.312 0.000 1.637 201 H HN 0.569 nan 8.280 nan 0.000 0.531 222 S N 0.814 116.573 115.700 0.099 0.000 2.419 222 S HA -0.198 4.304 4.470 0.052 0.000 0.235 222 S C 1.624 176.281 174.600 0.095 0.000 1.019 222 S CA 2.141 60.401 58.200 0.099 0.000 0.982 222 S CB -0.595 62.673 63.200 0.114 0.000 0.789 222 S HN 0.797 nan 8.310 nan 0.000 0.490 223 E N 0.625 120.880 120.200 0.093 0.000 2.152 223 E HA 0.058 4.439 4.350 0.052 0.000 0.192 223 E C 1.929 178.576 176.600 0.079 0.000 0.983 223 E CA 1.126 57.573 56.400 0.078 0.000 0.818 223 E CB -0.209 29.528 29.700 0.063 0.000 0.758 223 E HN 0.625 nan 8.360 nan 0.000 0.467 224 I N 0.535 121.160 120.570 0.092 0.000 2.233 224 I HA -0.228 3.974 4.170 0.052 0.000 0.243 224 I C 2.333 178.588 176.117 0.230 0.000 1.093 224 I CA 1.016 62.398 61.300 0.137 0.000 1.380 224 I CB -0.302 37.792 38.000 0.157 0.000 1.067 224 I HN 0.087 nan 8.210 nan 0.000 0.413 225 T N 0.931 115.595 114.554 0.184 0.000 2.684 225 T HA -0.156 4.225 4.350 0.052 0.000 0.267 225 T C 1.726 176.511 174.700 0.142 0.000 1.036 225 T CA 1.554 63.762 62.100 0.180 0.000 1.148 225 T CB -0.335 68.602 68.868 0.115 0.000 0.863 225 T HN 0.281 nan 8.240 nan 0.000 0.436 226 N N 0.588 119.344 118.700 0.093 0.000 2.166 226 N HA -0.122 4.649 4.740 0.052 0.000 0.186 226 N C 1.672 177.200 175.510 0.031 0.000 1.019 226 N CA 0.922 54.001 53.050 0.048 0.000 0.856 226 N CB -0.682 37.824 38.487 0.031 0.000 0.993 226 N HN 0.592 nan 8.380 nan 0.000 0.426 227 H N -0.251 118.778 119.070 -0.070 0.000 2.319 227 H HA -0.174 4.413 4.556 0.052 0.000 0.297 227 H C 1.305 176.496 175.328 -0.229 0.000 1.097 227 H CA 1.709 57.639 56.048 -0.196 0.000 1.285 227 H CB -0.059 29.496 29.762 -0.344 0.000 1.368 227 H HN 0.224 nan 8.280 nan 0.000 0.495 228 Y N 0.565 120.819 120.300 -0.077 0.000 2.314 228 Y HA -0.079 4.502 4.550 0.051 0.000 0.293 228 Y C 2.880 178.713 175.900 -0.113 0.000 1.129 228 Y CA 0.548 58.570 58.100 -0.130 0.000 1.201 228 Y CB -0.267 38.194 38.460 0.001 0.000 0.999 228 Y HN 0.146 nan 8.280 nan 0.000 0.541 229 L N -0.348 120.910 121.223 0.059 0.000 2.056 229 L HA -0.241 4.131 4.340 0.052 0.000 0.207 229 L C 2.053 178.877 176.870 -0.076 0.000 1.078 229 L CA 1.183 56.018 54.840 -0.007 0.000 0.749 229 L CB -0.460 41.591 42.059 -0.014 0.000 0.901 229 L HN 0.258 nan 8.230 nan 0.000 0.433 230 N N 0.072 118.715 118.700 -0.095 0.000 2.188 230 N HA -0.152 4.619 4.740 0.052 0.000 0.184 230 N C 1.953 177.387 175.510 -0.127 0.000 1.018 230 N CA 1.062 54.047 53.050 -0.108 0.000 0.858 230 N CB -0.144 38.294 38.487 -0.082 0.000 0.989 230 N HN 0.315 nan 8.380 nan 0.000 0.426 231 L N 0.667 121.783 121.223 -0.178 0.000 2.131 231 L HA -0.145 4.227 4.340 0.052 0.000 0.210 231 L C 2.193 179.014 176.870 -0.083 0.000 1.092 231 L CA 0.606 55.348 54.840 -0.164 0.000 0.759 231 L CB -0.162 41.768 42.059 -0.215 0.000 0.903 231 L HN 0.121 nan 8.230 nan 0.000 0.435 232 L N -0.532 120.658 121.223 -0.055 0.000 2.131 232 L HA -0.166 4.206 4.340 0.052 0.000 0.210 232 L C 2.276 179.145 176.870 -0.003 0.000 1.092 232 L CA 1.987 56.811 54.840 -0.027 0.000 0.759 232 L CB -0.285 41.753 42.059 -0.036 0.000 0.903 232 L HN 0.230 nan 8.230 nan 0.000 0.435 233 V N -5.568 114.292 119.914 -0.090 0.000 2.575 233 V HA 0.011 4.163 4.120 0.052 0.000 0.242 233 V C 2.299 178.401 176.094 0.013 0.000 1.045 233 V CA 1.176 63.411 62.300 -0.109 0.000 1.065 233 V CB -0.672 30.870 31.823 -0.468 0.000 0.717 233 V HN 0.296 nan 8.190 nan 0.000 0.467 234 S N 0.767 116.456 115.700 -0.018 0.000 2.372 234 S HA -0.247 4.254 4.470 0.052 0.000 0.227 234 S C 1.942 176.524 174.600 -0.030 0.000 1.044 234 S CA 2.142 60.349 58.200 0.012 0.000 1.050 234 S CB -0.562 62.622 63.200 -0.026 0.000 0.901 234 S HN 0.717 nan 8.310 nan 0.000 0.447 235 E N 0.204 120.333 120.200 -0.119 0.000 2.233 235 E HA -0.204 4.177 4.350 0.052 0.000 0.199 235 E C 1.692 178.090 176.600 -0.336 0.000 1.004 235 E CA 1.402 57.652 56.400 -0.249 0.000 0.819 235 E CB -0.246 29.243 29.700 -0.351 0.000 0.738 235 E HN 0.712 nan 8.360 nan 0.000 0.478 236 H N -1.146 117.919 119.070 -0.009 0.000 2.439 236 H HA 0.019 4.606 4.556 0.052 0.000 0.299 236 H C 2.385 177.752 175.328 0.065 0.000 1.033 236 H CA 1.556 57.613 56.048 0.015 0.000 1.348 236 H CB 0.055 29.820 29.762 0.004 0.000 1.449 236 H HN 0.171 nan 8.280 nan 0.000 0.544 237 T N -2.153 112.531 114.554 0.217 0.000 2.904 237 T HA 0.178 4.559 4.350 0.052 0.000 0.267 237 T C 1.778 176.640 174.700 0.269 0.000 1.059 237 T CA 0.983 63.251 62.100 0.279 0.000 1.137 237 T CB -0.086 68.993 68.868 0.352 0.000 0.879 237 T HN 0.491 nan 8.240 nan 0.000 0.467 238 A N 0.022 122.895 122.820 0.090 0.000 3.410 238 A HA -0.060 4.292 4.320 0.052 0.000 0.253 238 A C 0.164 177.551 177.584 -0.328 0.000 1.178 238 A CA 0.633 52.589 52.037 -0.135 0.000 1.334 238 A CB -2.539 16.331 19.000 -0.217 0.000 1.097 238 A HN 0.590 nan 8.150 nan 0.000 0.921 239 F N 1.245 121.217 119.950 0.037 0.000 2.402 239 F HA 0.507 5.065 4.527 0.052 0.000 0.355 239 F C 0.524 176.348 175.800 0.039 0.000 1.123 239 F CA -0.292 57.732 58.000 0.040 0.000 1.021 239 F CB 1.271 40.306 39.000 0.057 0.000 1.160 239 F HN 0.324 nan 8.300 nan 0.000 0.451 240 E N 2.020 122.302 120.200 0.136 0.000 2.452 240 E HA 0.089 4.470 4.350 0.052 0.000 0.261 240 E C -0.477 176.198 176.600 0.124 0.000 0.987 240 E CA 0.367 56.819 56.400 0.087 0.000 0.926 240 E CB 0.782 30.510 29.700 0.046 0.000 0.934 240 E HN 0.622 nan 8.360 nan 0.000 0.452 241 T N 1.548 116.157 114.554 0.092 0.000 2.906 241 T HA 0.361 4.743 4.350 0.052 0.000 0.295 241 T C 0.084 174.822 174.700 0.065 0.000 1.075 241 T CA -0.162 62.004 62.100 0.110 0.000 1.005 241 T CB 1.504 70.469 68.868 0.161 0.000 1.136 241 T HN 0.554 nan 8.240 nan 0.000 0.498 242 T N 1.440 116.039 114.554 0.075 0.000 3.275 242 T HA 0.326 4.707 4.350 0.052 0.000 0.298 242 T C 0.721 175.447 174.700 0.044 0.000 0.988 242 T CA -0.352 61.773 62.100 0.043 0.000 0.936 242 T CB -0.354 68.535 68.868 0.035 0.000 1.159 242 T HN 0.491 nan 8.240 nan 0.000 0.519 246 T N -3.262 111.230 114.554 -0.104 0.000 3.339 246 T HA 0.395 4.777 4.350 0.052 0.000 0.292 246 T C 1.682 176.333 174.700 -0.082 0.000 1.012 246 T CA 0.725 62.765 62.100 -0.100 0.000 0.937 246 T CB 0.442 69.239 68.868 -0.117 0.000 1.164 246 T HN 0.853 nan 8.240 nan 0.000 0.509 247 G N 2.536 111.309 108.800 -0.045 0.000 2.503 247 G HA2 -0.217 3.774 3.960 0.052 0.000 0.221 247 G HA3 -0.217 3.774 3.960 0.052 0.000 0.221 247 G C 1.247 176.136 174.900 -0.018 0.000 1.131 247 G CA 0.524 45.609 45.100 -0.024 0.000 0.756 247 G HN 0.565 nan 8.290 nan 0.000 0.572 248 N N 0.887 119.583 118.700 -0.007 0.000 2.321 248 N HA 0.288 5.059 4.740 0.052 0.000 0.242 248 N C 0.256 175.760 175.510 -0.009 0.000 1.141 248 N CA 0.090 53.153 53.050 0.022 0.000 0.864 248 N CB 0.936 39.469 38.487 0.077 0.000 1.100 248 N HN 0.257 nan 8.380 nan 0.000 0.510 249 A N 0.355 123.118 122.820 -0.095 0.000 2.545 249 A HA 0.396 4.747 4.320 0.052 0.000 0.297 249 A C 1.562 179.117 177.584 -0.048 0.000 1.340 249 A CA -0.166 51.788 52.037 -0.138 0.000 1.016 249 A CB -0.298 18.578 19.000 -0.207 0.000 1.122 249 A HN 0.316 nan 8.150 nan 0.000 0.537 250 G N 1.527 110.366 108.800 0.066 0.000 2.422 250 G HA2 -0.053 3.938 3.960 0.052 0.000 0.218 250 G HA3 -0.053 3.938 3.960 0.052 0.000 0.218 250 G C 0.466 175.537 174.900 0.286 0.000 1.140 250 G CA 0.428 45.625 45.100 0.161 0.000 0.775 250 G HN 0.655 nan 8.290 nan 0.000 0.545 251 E N 0.900 121.215 120.200 0.191 0.000 1.941 251 E HA 0.428 4.810 4.350 0.052 0.000 0.275 251 E C -0.152 176.633 176.600 0.309 0.000 1.113 251 E CA -0.200 56.327 56.400 0.210 0.000 0.878 251 E CB 0.042 29.689 29.700 -0.090 0.000 1.070 251 E HN 0.842 nan 8.360 nan 0.000 0.399 252 H N 0.305 119.444 119.070 0.116 0.000 2.990 252 H HA 0.890 5.474 4.556 0.047 0.000 0.343 252 H C -1.073 174.055 175.328 -0.332 0.000 1.270 252 H CA -1.339 54.673 56.048 -0.060 0.000 1.118 252 H CB 1.297 31.061 29.762 0.004 0.000 1.861 252 H HN 0.316 nan 8.280 nan 0.000 0.544 258 L N 2.206 123.501 121.223 0.121 0.000 2.068 258 L HA 0.198 4.569 4.340 0.052 0.000 0.204 258 L C 2.177 179.117 176.870 0.116 0.000 1.076 258 L CA 2.229 57.182 54.840 0.187 0.000 0.753 258 L CB -0.459 41.700 42.059 0.167 0.000 0.910 258 L HN 0.202 nan 8.230 nan 0.000 0.439 259 A N 0.259 123.166 122.820 0.145 0.000 1.940 259 A HA -0.268 4.084 4.320 0.052 0.000 0.219 259 A C 2.121 179.834 177.584 0.214 0.000 1.176 259 A CA 1.876 54.057 52.037 0.241 0.000 0.631 259 A CB -0.884 18.262 19.000 0.242 0.000 0.814 259 A HN 0.753 nan 8.150 nan 0.000 0.446 260 E N 0.358 120.634 120.200 0.127 0.000 2.418 260 E HA -0.065 4.316 4.350 0.052 0.000 0.197 260 E C 1.503 178.158 176.600 0.091 0.000 1.026 260 E CA 1.139 57.603 56.400 0.105 0.000 0.862 260 E CB -0.470 29.269 29.700 0.064 0.000 0.799 260 E HN 0.850 nan 8.360 nan 0.000 0.518 261 I N -1.750 118.856 120.570 0.060 0.000 4.018 261 I HA 0.265 4.466 4.170 0.052 0.000 0.337 261 I C 0.159 176.215 176.117 -0.101 0.000 1.327 261 I CA -0.558 60.767 61.300 0.041 0.000 1.100 261 I CB 0.218 38.239 38.000 0.034 0.000 1.025 261 I HN -0.102 nan 8.210 nan 0.000 0.396 262 L N 4.851 125.932 121.223 -0.236 0.000 2.276 262 L HA 0.497 4.868 4.340 0.052 0.000 0.286 262 L C -2.179 174.190 176.870 -0.835 0.000 1.061 262 L CA -1.821 52.662 54.840 -0.594 0.000 0.807 262 L CB 0.892 42.514 42.059 -0.728 0.000 1.177 262 L HN -0.051 nan 8.230 nan 0.000 0.429 263 P HA 0.197 nan 4.420 nan 0.000 0.274 263 P C -1.172 175.817 177.300 -0.519 0.000 1.231 263 P CA -0.096 62.724 63.100 -0.466 0.000 0.790 263 P CB 0.759 32.232 31.700 -0.378 0.000 0.951 264 F N 0.049 120.004 119.950 0.008 0.000 2.520 264 F HA 0.378 4.943 4.527 0.063 0.000 0.322 264 F C 1.220 176.980 175.800 -0.067 0.000 1.103 264 F CA -0.342 57.672 58.000 0.024 0.000 0.926 264 F CB 2.012 41.011 39.000 -0.002 0.000 1.154 264 F HN 0.226 nan 8.300 nan 0.000 0.453 265 S N 1.011 116.776 115.700 0.108 0.000 2.647 265 S HA 0.750 5.251 4.470 0.052 0.000 0.284 265 S C -0.292 174.302 174.600 -0.011 0.000 1.134 265 S CA -0.047 58.087 58.200 -0.109 0.000 1.027 265 S CB 1.531 64.557 63.200 -0.291 0.000 1.180 265 S HN 0.787 nan 8.310 nan 0.000 0.521 266 T N -1.866 112.655 114.554 -0.056 0.000 2.812 266 T HA 0.619 5.001 4.350 0.052 0.000 0.294 266 T C 0.450 175.102 174.700 -0.079 0.000 1.159 266 T CA 0.809 62.872 62.100 -0.062 0.000 1.008 266 T CB 0.556 69.381 68.868 -0.071 0.000 1.289 266 T HN 1.780 nan 8.240 nan 0.000 0.514 267 G N 1.250 109.969 108.800 -0.135 0.000 2.536 267 G HA2 -0.279 3.713 3.960 0.052 0.000 0.277 267 G HA3 -0.279 3.713 3.960 0.052 0.000 0.277 267 G C 0.169 174.890 174.900 -0.298 0.000 1.155 267 G CA 0.948 45.905 45.100 -0.239 0.000 0.960 267 G HN 0.821 nan 8.290 nan 0.000 0.544 268 Y N 2.080 122.364 120.300 -0.026 0.000 2.458 268 Y HA 0.357 4.945 4.550 0.064 0.000 0.256 268 Y C 2.849 178.758 175.900 0.015 0.000 1.159 268 Y CA 1.142 59.238 58.100 -0.006 0.000 1.261 268 Y CB 0.527 38.981 38.460 -0.010 0.000 1.119 268 Y HN 0.560 nan 8.280 nan 0.000 0.524 269 S N -1.169 114.606 115.700 0.124 0.000 2.528 269 S HA -0.028 4.473 4.470 0.052 0.000 0.219 269 S C 1.728 176.406 174.600 0.129 0.000 0.985 269 S CA 0.222 58.492 58.200 0.117 0.000 0.914 269 S CB -0.588 62.650 63.200 0.063 0.000 0.776 269 S HN 0.405 nan 8.310 nan 0.000 0.526 270 I N 2.025 122.647 120.570 0.087 0.000 2.069 270 I HA -0.259 3.942 4.170 0.052 0.000 0.237 270 I C 2.737 178.927 176.117 0.121 0.000 1.053 270 I CA 1.924 63.294 61.300 0.115 0.000 1.311 270 I CB -0.644 37.375 38.000 0.031 0.000 1.030 270 I HN 0.247 nan 8.210 nan 0.000 0.398 271 E N 0.829 121.045 120.200 0.026 0.000 2.038 271 E HA -0.186 4.196 4.350 0.052 0.000 0.195 271 E C -0.501 176.089 176.600 -0.016 0.000 1.000 271 E CA 1.786 58.141 56.400 -0.077 0.000 0.803 271 E CB -1.708 27.927 29.700 -0.109 0.000 0.750 271 E HN 0.506 nan 8.360 nan 0.000 0.448 272 P HA -0.170 nan 4.420 nan 0.000 0.221 272 P C 1.149 178.501 177.300 0.088 0.000 1.150 272 P CA 1.113 64.248 63.100 0.058 0.000 0.800 272 P CB -0.032 31.722 31.700 0.089 0.000 0.787 273 Y N 2.036 122.355 120.300 0.031 0.000 2.293 273 Y HA -0.142 4.439 4.550 0.051 0.000 0.291 273 Y C 2.238 178.168 175.900 0.051 0.000 1.137 273 Y CA 1.412 59.540 58.100 0.047 0.000 1.202 273 Y CB -0.655 37.834 38.460 0.047 0.000 0.990 273 Y HN -0.029 nan 8.280 nan 0.000 0.537 274 E N -0.321 119.876 120.200 -0.005 0.000 2.058 274 E HA -0.231 4.150 4.350 0.052 0.000 0.194 274 E C 2.052 178.587 176.600 -0.109 0.000 0.997 274 E CA 1.518 57.878 56.400 -0.067 0.000 0.801 274 E CB -0.168 29.540 29.700 0.014 0.000 0.746 274 E HN 0.385 nan 8.360 nan 0.000 0.450 275 I N 0.841 121.353 120.570 -0.096 0.000 2.142 275 I HA -0.204 3.997 4.170 0.052 0.000 0.240 275 I C 2.512 178.537 176.117 -0.153 0.000 1.078 275 I CA 0.995 62.232 61.300 -0.105 0.000 1.343 275 I CB -1.193 36.758 38.000 -0.082 0.000 1.046 275 I HN 0.010 nan 8.210 nan 0.000 0.405 276 V N 0.540 120.354 119.914 -0.167 0.000 2.287 276 V HA -0.332 3.820 4.120 0.052 0.000 0.248 276 V C 2.467 178.385 176.094 -0.293 0.000 1.053 276 V CA 2.053 64.239 62.300 -0.189 0.000 1.027 276 V CB -0.991 30.770 31.823 -0.104 0.000 0.646 276 V HN 0.365 nan 8.190 nan 0.000 0.447 277 Y N 0.360 120.315 120.300 -0.575 0.000 2.145 277 Y HA -0.217 4.365 4.550 0.054 0.000 0.286 277 Y C 2.269 177.996 175.900 -0.289 0.000 1.145 277 Y CA 1.737 59.512 58.100 -0.542 0.000 1.148 277 Y CB -0.219 37.774 38.460 -0.777 0.000 0.981 277 Y HN 0.169 nan 8.280 nan 0.000 0.507 278 I N -0.309 120.128 120.570 -0.222 0.000 2.226 278 I HA -0.350 3.852 4.170 0.052 0.000 0.245 278 I C 2.282 178.280 176.117 -0.198 0.000 1.100 278 I CA 1.415 62.636 61.300 -0.132 0.000 1.374 278 I CB -0.415 37.548 38.000 -0.062 0.000 1.057 278 I HN 0.274 nan 8.210 nan 0.000 0.413 279 L N 0.025 121.111 121.223 -0.228 0.000 2.056 279 L HA -0.201 4.170 4.340 0.052 0.000 0.207 279 L C 2.518 179.219 176.870 -0.282 0.000 1.078 279 L CA 1.375 56.077 54.840 -0.230 0.000 0.749 279 L CB -0.593 41.316 42.059 -0.251 0.000 0.901 279 L HN 0.248 nan 8.230 nan 0.000 0.433 280 E N -0.139 119.854 120.200 -0.344 0.000 2.051 280 E HA -0.269 4.112 4.350 0.052 0.000 0.192 280 E C 2.294 178.632 176.600 -0.436 0.000 0.991 280 E CA 1.289 57.475 56.400 -0.356 0.000 0.799 280 E CB 0.067 29.559 29.700 -0.347 0.000 0.748 280 E HN 0.165 nan 8.360 nan 0.000 0.449 281 R N -0.406 119.686 120.500 -0.680 0.000 2.100 281 R HA -0.009 4.363 4.340 0.052 0.000 0.220 281 R C 1.209 176.998 176.300 -0.851 0.000 1.091 281 R CA 1.159 56.747 56.100 -0.854 0.000 0.986 281 R CB 0.013 29.477 30.300 -1.394 0.000 0.888 281 R HN 0.088 nan 8.270 nan 0.000 0.444 282 F N -1.674 118.033 119.950 -0.406 0.000 2.682 282 F HA 0.410 4.968 4.527 0.051 0.000 0.308 282 F C 1.762 177.340 175.800 -0.371 0.000 1.093 282 F CA 0.147 57.883 58.000 -0.440 0.000 1.244 282 F CB 0.545 39.135 39.000 -0.683 0.000 1.052 282 F HN 0.110 nan 8.300 nan 0.000 0.573 283 G N 0.274 108.971 108.800 -0.173 0.000 2.598 283 G HA2 0.002 3.993 3.960 0.052 0.000 0.215 283 G HA3 0.002 3.993 3.960 0.052 0.000 0.215 283 G C 0.626 175.418 174.900 -0.178 0.000 1.131 283 G CA 0.402 45.418 45.100 -0.141 0.000 0.785 283 G HN 0.181 nan 8.290 nan 0.000 0.539 284 K N -1.646 118.613 120.400 -0.235 0.000 2.509 284 K HA 0.322 4.674 4.320 0.052 0.000 0.266 284 K C -1.550 174.867 176.600 -0.305 0.000 0.987 284 K CA -1.076 55.079 56.287 -0.220 0.000 0.868 284 K CB 1.545 33.999 32.500 -0.077 0.000 1.421 284 K HN 0.088 nan 8.250 nan 0.000 0.444 285 W N 2.053 123.354 121.300 0.003 0.000 1.611 285 W HA 0.253 4.945 4.660 0.054 0.000 0.395 285 W C -0.331 176.032 176.519 -0.260 0.000 0.698 285 W CA -0.363 56.876 57.345 -0.178 0.000 1.845 285 W CB -0.063 29.308 29.460 -0.149 0.000 1.818 285 W HN 0.195 nan 8.180 nan 0.000 0.270 286 E N 0.973 121.085 120.200 -0.147 0.000 2.171 286 E HA 0.170 4.551 4.350 0.052 0.000 0.271 286 E C 0.143 176.642 176.600 -0.169 0.000 0.916 286 E CA -0.761 55.567 56.400 -0.121 0.000 0.774 286 E CB 1.073 30.726 29.700 -0.079 0.000 1.128 286 E HN 0.113 nan 8.360 nan 0.000 0.403 287 N N 0.502 119.119 118.700 -0.137 0.000 2.741 287 N HA -0.223 4.548 4.740 0.052 0.000 0.250 287 N C 0.978 176.403 175.510 -0.142 0.000 1.115 287 N CA 0.959 53.947 53.050 -0.103 0.000 0.724 287 N CB -1.825 36.636 38.487 -0.043 0.000 1.090 287 N HN 0.445 nan 8.380 nan 0.000 0.558 288 V N -2.252 117.421 119.914 -0.403 0.000 2.439 288 V HA -0.325 3.826 4.120 0.052 0.000 0.253 288 V C 2.159 178.232 176.094 -0.035 0.000 1.074 288 V CA 2.567 64.494 62.300 -0.622 0.000 1.076 288 V CB -0.398 31.047 31.823 -0.629 0.000 0.664 288 V HN 0.375 nan 8.190 nan 0.000 0.461 289 E N 1.190 121.359 120.200 -0.052 0.000 2.114 289 E HA -0.296 4.085 4.350 0.052 0.000 0.199 289 E C 2.235 178.833 176.600 -0.003 0.000 1.008 289 E CA 2.210 58.605 56.400 -0.008 0.000 0.810 289 E CB -0.560 29.118 29.700 -0.036 0.000 0.739 289 E HN 0.841 nan 8.360 nan 0.000 0.456 290 E N -1.797 118.369 120.200 -0.057 0.000 2.150 290 E HA -0.136 4.245 4.350 0.052 0.000 0.193 290 E C -0.033 176.342 176.600 -0.375 0.000 0.985 290 E CA 0.747 56.990 56.400 -0.260 0.000 0.814 290 E CB 0.048 29.498 29.700 -0.417 0.000 0.752 290 E HN 0.276 nan 8.360 nan 0.000 0.466 291 F N -0.142 119.965 119.950 0.261 0.000 2.688 291 F HA 0.237 4.796 4.527 0.053 0.000 0.376 291 F C 0.920 176.922 175.800 0.337 0.000 1.428 291 F CA -0.613 57.551 58.000 0.274 0.000 1.156 291 F CB 0.693 39.905 39.000 0.353 0.000 1.141 291 F HN -0.184 nan 8.300 nan 0.000 0.521 292 K N 1.112 121.734 120.400 0.370 0.000 2.107 292 K HA -0.275 4.076 4.320 0.052 0.000 0.211 292 K C 1.724 178.499 176.600 0.291 0.000 1.049 292 K CA 2.397 58.876 56.287 0.319 0.000 0.927 292 K CB -0.258 32.350 32.500 0.180 0.000 0.714 292 K HN 0.290 nan 8.250 nan 0.000 0.452 293 D N -0.882 119.656 120.400 0.229 0.000 2.178 293 D HA -0.087 4.585 4.640 0.052 0.000 0.202 293 D C 1.636 178.006 176.300 0.116 0.000 0.974 293 D CA 1.094 55.216 54.000 0.204 0.000 0.841 293 D CB 0.182 41.130 40.800 0.247 0.000 0.953 293 D HN 0.109 nan 8.370 nan 0.000 0.478 294 V N -0.136 119.694 119.914 -0.141 0.000 2.379 294 V HA -0.168 3.983 4.120 0.052 0.000 0.245 294 V C 2.025 177.895 176.094 -0.374 0.000 1.044 294 V CA 1.223 63.113 62.300 -0.683 0.000 1.036 294 V CB -0.659 30.538 31.823 -1.043 0.000 0.664 294 V HN 0.174 nan 8.190 nan 0.000 0.453 295 F N 0.630 120.587 119.950 0.012 0.000 2.216 295 F HA -0.133 4.426 4.527 0.054 0.000 0.300 295 F C 2.236 178.150 175.800 0.190 0.000 1.085 295 F CA 1.576 59.647 58.000 0.119 0.000 1.326 295 F CB -0.472 38.678 39.000 0.251 0.000 1.027 295 F HN 0.207 nan 8.300 nan 0.000 0.497 296 D N -0.235 120.354 120.400 0.316 0.000 2.077 296 D HA -0.152 4.519 4.640 0.052 0.000 0.196 296 D C 2.212 178.627 176.300 0.191 0.000 0.986 296 D CA 1.280 55.429 54.000 0.248 0.000 0.829 296 D CB -0.530 40.388 40.800 0.198 0.000 0.983 296 D HN 0.325 nan 8.370 nan 0.000 0.453 297 Q N 0.012 119.914 119.800 0.169 0.000 2.230 297 Q HA 0.181 4.552 4.340 0.052 0.000 0.202 297 Q C 0.944 177.010 176.000 0.110 0.000 0.963 297 Q CA 0.733 56.634 55.803 0.164 0.000 0.866 297 Q CB 0.267 29.160 28.738 0.260 0.000 0.931 297 Q HN 0.281 nan 8.270 nan 0.000 0.452 298 G N 0.967 109.779 108.800 0.019 0.000 2.814 298 G HA2 -0.244 3.747 3.960 0.052 0.000 0.677 298 G HA3 -0.244 3.747 3.960 0.052 0.000 0.677 298 G C -0.772 174.056 174.900 -0.121 0.000 1.429 298 G CA -0.695 44.352 45.100 -0.089 0.000 0.868 298 G HN 0.201 nan 8.290 nan 0.000 0.553 299 I N 0.876 121.315 120.570 -0.217 0.000 2.404 299 I HA 0.399 4.600 4.170 0.052 0.000 0.293 299 I C 0.313 176.371 176.117 -0.098 0.000 0.992 299 I CA -0.480 60.716 61.300 -0.173 0.000 1.149 299 I CB 1.784 39.576 38.000 -0.346 0.000 1.315 299 I HN 0.502 nan 8.210 nan 0.000 0.446 300 E N 6.822 127.023 120.200 0.001 0.000 2.171 300 E HA 0.554 4.936 4.350 0.052 0.000 0.271 300 E C -1.027 175.583 176.600 0.016 0.000 0.916 300 E CA -0.609 55.781 56.400 -0.017 0.000 0.774 300 E CB 2.554 32.318 29.700 0.106 0.000 1.128 300 E HN 0.432 nan 8.360 nan 0.000 0.403 301 I N 3.943 124.459 120.570 -0.090 0.000 2.382 301 I HA 0.296 4.498 4.170 0.052 0.000 0.285 301 I C -0.766 175.310 176.117 -0.069 0.000 1.007 301 I CA -0.566 60.725 61.300 -0.016 0.000 1.142 301 I CB 0.634 38.616 38.000 -0.031 0.000 1.289 301 I HN 0.350 nan 8.210 nan 0.000 0.453 302 F N 4.263 124.263 119.950 0.084 0.000 2.397 302 F HA 0.458 5.016 4.527 0.051 0.000 0.331 302 F C 0.359 176.154 175.800 -0.008 0.000 1.090 302 F CA -0.300 57.717 58.000 0.028 0.000 1.065 302 F CB 1.324 40.274 39.000 -0.082 0.000 1.184 302 F HN 0.343 nan 8.300 nan 0.000 0.499 303 Q N 3.899 123.796 119.800 0.162 0.000 2.309 303 Q HA 0.556 4.928 4.340 0.052 0.000 0.270 303 Q C -1.230 174.808 176.000 0.065 0.000 1.023 303 Q CA -0.386 55.455 55.803 0.062 0.000 0.758 303 Q CB 2.658 31.391 28.738 -0.008 0.000 1.247 303 Q HN 0.534 nan 8.270 nan 0.000 0.455 304 I N 1.562 122.158 120.570 0.044 0.000 2.433 304 I HA 0.275 4.476 4.170 0.052 0.000 0.292 304 I C -0.134 176.009 176.117 0.043 0.000 1.001 304 I CA -0.690 60.635 61.300 0.041 0.000 1.119 304 I CB 1.970 39.982 38.000 0.020 0.000 1.289 304 I HN 0.554 nan 8.210 nan 0.000 0.438 305 E N 5.366 125.614 120.200 0.081 0.000 2.152 305 E HA 0.203 4.584 4.350 0.052 0.000 0.285 305 E C -0.165 176.492 176.600 0.095 0.000 1.043 305 E CA -0.537 55.933 56.400 0.116 0.000 0.839 305 E CB 0.908 30.712 29.700 0.172 0.000 1.069 305 E HN 0.674 nan 8.360 nan 0.000 0.399 306 T N 1.636 116.267 114.554 0.127 0.000 2.860 306 T HA 0.033 4.415 4.350 0.052 0.000 0.299 306 T C 0.969 175.745 174.700 0.128 0.000 1.045 306 T CA -0.772 61.426 62.100 0.164 0.000 1.071 306 T CB 0.908 69.972 68.868 0.326 0.000 0.985 306 T HN 0.439 nan 8.240 nan 0.000 0.537 307 L N 1.017 122.294 121.223 0.090 0.000 2.179 307 L HA 0.293 4.665 4.340 0.052 0.000 0.208 307 L C 0.651 177.550 176.870 0.050 0.000 1.096 307 L CA 1.071 55.945 54.840 0.057 0.000 0.779 307 L CB -1.051 41.027 42.059 0.031 0.000 0.922 307 L HN 0.688 nan 8.230 nan 0.000 0.443 308 N N 0.712 119.446 118.700 0.056 0.000 2.518 308 N HA 0.240 5.012 4.740 0.052 0.000 0.283 308 N C -2.386 173.119 175.510 -0.009 0.000 1.119 308 N CA -1.208 51.848 53.050 0.009 0.000 0.983 308 N CB 0.519 38.990 38.487 -0.027 0.000 1.139 308 N HN 0.108 nan 8.380 nan 0.000 0.465 309 P HA -0.021 nan 4.420 nan 0.000 0.275 309 P C -1.222 175.777 177.300 -0.502 0.000 1.266 309 P CA -0.000 62.900 63.100 -0.332 0.000 0.793 309 P CB 0.813 32.188 31.700 -0.542 0.000 1.074 310 H N 0.602 119.171 119.070 -0.835 0.000 2.638 310 H HA 0.357 4.940 4.556 0.045 0.000 0.303 310 H C -1.270 173.726 175.328 -0.554 0.000 1.034 310 H CA -0.578 54.927 56.048 -0.906 0.000 1.225 310 H CB 0.011 28.767 29.762 -1.676 0.000 1.394 310 H HN 0.139 nan 8.280 nan 0.000 0.477 311 F N 5.151 124.933 119.950 -0.281 0.000 2.434 311 F HA 0.246 4.801 4.527 0.046 0.000 0.355 311 F C 0.274 176.094 175.800 0.034 0.000 1.115 311 F CA -0.711 57.249 58.000 -0.066 0.000 1.010 311 F CB 0.618 39.662 39.000 0.073 0.000 1.234 311 F HN 0.663 nan 8.300 nan 0.000 0.439 312 H N -1.384 117.669 119.070 -0.027 0.000 2.949 312 H HA 0.694 5.271 4.556 0.035 0.000 0.310 312 H C -0.830 174.534 175.328 0.059 0.000 1.405 312 H CA -1.468 54.512 56.048 -0.113 0.000 1.253 312 H CB 1.008 30.639 29.762 -0.217 0.000 1.932 312 H HN 0.295 nan 8.280 nan 0.000 0.602 313 E N 0.588 120.682 120.200 -0.178 0.000 2.413 313 E HA -0.018 4.363 4.350 0.052 0.000 0.263 313 E C -0.793 175.663 176.600 -0.240 0.000 1.015 313 E CA -0.088 56.237 56.400 -0.125 0.000 0.916 313 E CB 0.482 30.126 29.700 -0.093 0.000 0.947 313 E HN 0.531 nan 8.360 nan 0.000 0.440 314 D N 3.655 123.995 120.400 -0.101 0.000 2.359 314 D HA 0.113 4.785 4.640 0.052 0.000 0.230 314 D C -0.306 175.949 176.300 -0.075 0.000 1.118 314 D CA -0.370 53.563 54.000 -0.111 0.000 0.844 314 D CB 0.878 41.643 40.800 -0.057 0.000 1.059 314 D HN 0.257 nan 8.370 nan 0.000 0.493 315 K N 1.713 122.065 120.400 -0.079 0.000 2.417 315 K HA 0.325 4.677 4.320 0.052 0.000 0.196 315 K C 0.516 177.013 176.600 -0.172 0.000 1.023 315 K CA 0.146 56.341 56.287 -0.153 0.000 1.122 315 K CB 0.199 32.539 32.500 -0.266 0.000 0.850 315 K HN 0.721 nan 8.250 nan 0.000 0.521 316 G N 0.678 109.437 108.800 -0.067 0.000 2.699 316 G HA2 -0.242 3.749 3.960 0.052 0.000 0.686 316 G HA3 -0.242 3.749 3.960 0.052 0.000 0.686 316 G C -0.230 174.684 174.900 0.024 0.000 1.301 316 G CA -0.280 44.800 45.100 -0.033 0.000 0.816 316 G HN 0.158 nan 8.290 nan 0.000 0.595 317 K N -0.276 120.148 120.400 0.040 0.000 2.444 317 K HA 0.231 4.582 4.320 0.052 0.000 0.193 317 K C 1.656 178.310 176.600 0.090 0.000 1.024 317 K CA 1.239 57.566 56.287 0.066 0.000 1.077 317 K CB -0.012 32.513 32.500 0.042 0.000 0.833 317 K HN 0.529 nan 8.250 nan 0.000 0.517 318 E N -0.832 119.434 120.200 0.111 0.000 2.511 318 E HA -0.100 4.282 4.350 0.052 0.000 0.196 318 E C 0.668 177.412 176.600 0.239 0.000 1.066 318 E CA 0.209 56.690 56.400 0.136 0.000 0.871 318 E CB 0.175 29.946 29.700 0.118 0.000 0.863 318 E HN 0.381 nan 8.360 nan 0.000 0.520 319 H N -0.831 118.281 119.070 0.069 0.000 2.337 319 H HA 0.023 4.599 4.556 0.035 0.000 0.311 319 H C 2.071 177.363 175.328 -0.060 0.000 1.054 319 H CA 0.751 56.866 56.048 0.112 0.000 1.385 319 H CB -0.236 29.632 29.762 0.176 0.000 1.437 319 H HN -0.076 nan 8.280 nan 0.000 0.553 320 V N 1.372 121.332 119.914 0.077 0.000 2.282 320 V HA -0.290 3.862 4.120 0.052 0.000 0.249 320 V C 2.367 178.406 176.094 -0.092 0.000 1.057 320 V CA 1.872 64.148 62.300 -0.041 0.000 1.032 320 V CB -0.319 31.519 31.823 0.024 0.000 0.645 320 V HN 0.348 nan 8.190 nan 0.000 0.447 321 K N -0.050 120.334 120.400 -0.026 0.000 2.063 321 K HA -0.086 4.265 4.320 0.052 0.000 0.208 321 K C 1.213 177.778 176.600 -0.058 0.000 1.048 321 K CA 0.724 56.996 56.287 -0.026 0.000 0.928 321 K CB -0.324 32.182 32.500 0.010 0.000 0.713 321 K HN 0.608 nan 8.250 nan 0.000 0.442 325 L N 1.008 122.213 121.223 -0.031 0.000 1.994 325 L HA -0.099 4.272 4.340 0.052 0.000 0.208 325 L C 2.012 178.889 176.870 0.011 0.000 1.071 325 L CA 2.330 57.160 54.840 -0.017 0.000 0.745 325 L CB -0.490 41.563 42.059 -0.010 0.000 0.892 325 L HN 0.297 nan 8.230 nan 0.000 0.431 326 L N -1.182 120.069 121.223 0.046 0.000 2.046 326 L HA -0.179 4.192 4.340 0.052 0.000 0.208 326 L C 2.553 179.478 176.870 0.092 0.000 1.077 326 L CA 1.311 56.203 54.840 0.086 0.000 0.747 326 L CB -0.738 41.412 42.059 0.152 0.000 0.896 326 L HN 0.288 nan 8.230 nan 0.000 0.432 327 S N 0.222 115.972 115.700 0.083 0.000 2.351 327 S HA -0.140 4.362 4.470 0.052 0.000 0.220 327 S C 1.903 176.551 174.600 0.080 0.000 1.035 327 S CA 1.276 59.531 58.200 0.091 0.000 1.031 327 S CB -0.267 62.979 63.200 0.076 0.000 0.928 327 S HN 0.307 nan 8.310 nan 0.000 0.433 328 L N 0.921 122.168 121.223 0.041 0.000 2.291 328 L HA -0.026 4.345 4.340 0.052 0.000 0.214 328 L C 2.641 179.528 176.870 0.028 0.000 1.120 328 L CA 0.825 55.659 54.840 -0.009 0.000 0.799 328 L CB -0.789 41.207 42.059 -0.105 0.000 0.925 328 L HN 0.305 nan 8.230 nan 0.000 0.446 329 A N 0.060 122.914 122.820 0.057 0.000 1.898 329 A HA -0.180 4.172 4.320 0.052 0.000 0.216 329 A C 2.383 180.115 177.584 0.247 0.000 1.181 329 A CA 2.194 54.312 52.037 0.135 0.000 0.620 329 A CB -0.816 18.259 19.000 0.125 0.000 0.819 329 A HN 0.303 nan 8.150 nan 0.000 0.442 330 T N 0.303 114.970 114.554 0.189 0.000 2.699 330 T HA -0.148 4.234 4.350 0.052 0.000 0.268 330 T C 1.736 176.564 174.700 0.213 0.000 1.036 330 T CA 1.841 64.076 62.100 0.225 0.000 1.147 330 T CB -0.414 68.588 68.868 0.222 0.000 0.862 330 T HN 0.449 nan 8.240 nan 0.000 0.446 331 I N -0.708 119.948 120.570 0.142 0.000 2.400 331 I HA -0.042 4.160 4.170 0.052 0.000 0.248 331 I C 2.127 178.279 176.117 0.059 0.000 1.109 331 I CA 0.843 62.194 61.300 0.086 0.000 1.425 331 I CB -0.384 37.647 38.000 0.052 0.000 1.094 331 I HN 0.195 nan 8.210 nan 0.000 0.425 332 Y N 1.528 121.776 120.300 -0.086 0.000 2.102 332 Y HA -0.342 4.240 4.550 0.052 0.000 0.280 332 Y C 2.569 178.341 175.900 -0.214 0.000 1.178 332 Y CA 1.919 59.905 58.100 -0.190 0.000 1.146 332 Y CB -0.297 38.000 38.460 -0.271 0.000 0.968 332 Y HN 0.219 nan 8.280 nan 0.000 0.504 333 H N -0.656 118.501 119.070 0.145 0.000 2.547 333 H HA 0.095 4.683 4.556 0.052 0.000 0.266 333 H C 1.156 176.498 175.328 0.024 0.000 0.988 333 H CA 0.690 56.779 56.048 0.069 0.000 1.147 333 H CB -0.194 29.651 29.762 0.139 0.000 1.365 333 H HN 0.175 nan 8.280 nan 0.000 0.589 334 S N 1.437 117.198 115.700 0.102 0.000 2.563 334 S HA -0.041 4.460 4.470 0.052 0.000 0.284 334 S C 1.558 176.162 174.600 0.007 0.000 1.331 334 S CA -0.365 57.873 58.200 0.063 0.000 1.047 334 S CB 0.862 64.075 63.200 0.022 0.000 0.859 334 S HN 0.630 nan 8.310 nan 0.000 0.514 335 K N 3.839 124.240 120.400 0.000 0.000 2.487 335 K HA 0.122 4.474 4.320 0.052 0.000 0.192 335 K C 1.173 177.757 176.600 -0.027 0.000 1.027 335 K CA 0.731 57.006 56.287 -0.019 0.000 1.054 335 K CB -0.195 32.291 32.500 -0.022 0.000 0.824 335 K HN 0.675 nan 8.250 nan 0.000 0.510 336 L N 1.111 122.318 121.223 -0.027 0.000 2.509 336 L HA 0.191 4.563 4.340 0.052 0.000 0.222 336 L C 0.862 177.810 176.870 0.130 0.000 1.123 336 L CA -0.339 54.517 54.840 0.028 0.000 0.856 336 L CB 0.043 42.081 42.059 -0.036 0.000 0.985 336 L HN 0.180 nan 8.230 nan 0.000 0.456 337 A N 1.055 123.878 122.820 0.005 0.000 2.395 337 A HA 0.359 4.710 4.320 0.052 0.000 0.286 337 A C 0.826 178.356 177.584 -0.091 0.000 1.193 337 A CA -0.218 51.784 52.037 -0.058 0.000 0.852 337 A CB -0.247 18.668 19.000 -0.142 0.000 1.118 337 A HN 0.340 nan 8.150 nan 0.000 0.524 338 T N 0.071 114.567 114.554 -0.096 0.000 2.726 338 T HA 0.137 4.519 4.350 0.052 0.000 0.294 338 T C 0.656 175.289 174.700 -0.112 0.000 1.013 338 T CA 0.198 62.235 62.100 -0.105 0.000 0.996 338 T CB 0.512 69.297 68.868 -0.139 0.000 1.016 338 T HN 0.494 nan 8.240 nan 0.000 0.529 339 D N 0.497 120.842 120.400 -0.091 0.000 2.117 339 D HA -0.077 4.595 4.640 0.052 0.000 0.198 339 D C 1.977 178.242 176.300 -0.058 0.000 0.982 339 D CA 1.156 55.108 54.000 -0.081 0.000 0.828 339 D CB -0.480 40.286 40.800 -0.055 0.000 0.967 339 D HN 0.612 nan 8.370 nan 0.000 0.464 340 N N 0.641 119.311 118.700 -0.049 0.000 2.021 340 N HA -0.190 4.581 4.740 0.052 0.000 0.198 340 N C 1.716 177.223 175.510 -0.005 0.000 1.041 340 N CA 0.769 53.804 53.050 -0.024 0.000 0.862 340 N CB -0.553 37.913 38.487 -0.036 0.000 1.048 340 N HN 0.099 nan 8.380 nan 0.000 0.427 341 L N 1.067 122.274 121.223 -0.026 0.000 2.012 341 L HA -0.113 4.258 4.340 0.052 0.000 0.210 341 L C 2.152 179.009 176.870 -0.021 0.000 1.073 341 L CA 1.672 56.514 54.840 0.003 0.000 0.748 341 L CB -0.401 41.641 42.059 -0.029 0.000 0.891 341 L HN 0.093 nan 8.230 nan 0.000 0.431 342 R N -0.664 119.780 120.500 -0.093 0.000 2.083 342 R HA -0.189 4.183 4.340 0.052 0.000 0.237 342 R C 2.273 178.613 176.300 0.067 0.000 1.137 342 R CA 1.911 57.951 56.100 -0.099 0.000 0.951 342 R CB -0.292 29.813 30.300 -0.325 0.000 0.851 342 R HN 0.368 nan 8.270 nan 0.000 0.434 343 K N 0.135 120.554 120.400 0.031 0.000 1.987 343 K HA -0.204 4.147 4.320 0.052 0.000 0.216 343 K C 2.196 178.833 176.600 0.062 0.000 1.051 343 K CA 1.716 58.033 56.287 0.049 0.000 0.942 343 K CB -0.227 32.291 32.500 0.029 0.000 0.722 343 K HN 0.125 nan 8.250 nan 0.000 0.444 344 R N 0.640 121.187 120.500 0.078 0.000 2.096 344 R HA -0.141 4.231 4.340 0.052 0.000 0.240 344 R C 2.398 178.758 176.300 0.100 0.000 1.139 344 R CA 1.604 57.784 56.100 0.134 0.000 0.952 344 R CB -0.474 29.968 30.300 0.237 0.000 0.854 344 R HN 0.275 nan 8.270 nan 0.000 0.436 345 I N 0.845 121.394 120.570 -0.035 0.000 2.208 345 I HA -0.313 3.888 4.170 0.052 0.000 0.245 345 I C 2.285 178.347 176.117 -0.092 0.000 1.097 345 I CA 1.343 62.500 61.300 -0.238 0.000 1.363 345 I CB -0.308 37.525 38.000 -0.279 0.000 1.051 345 I HN 0.212 nan 8.210 nan 0.000 0.413 346 L N 0.570 121.785 121.223 -0.015 0.000 1.988 346 L HA -0.239 4.133 4.340 0.052 0.000 0.207 346 L C 2.728 179.590 176.870 -0.014 0.000 1.071 346 L CA 1.413 56.230 54.840 -0.039 0.000 0.744 346 L CB -0.741 41.323 42.059 0.007 0.000 0.893 346 L HN 0.219 nan 8.230 nan 0.000 0.433 347 K N 0.261 120.674 120.400 0.021 0.000 2.059 347 K HA -0.324 4.028 4.320 0.052 0.000 0.212 347 K C 1.856 178.477 176.600 0.035 0.000 1.050 347 K CA 2.359 58.664 56.287 0.031 0.000 0.927 347 K CB -0.426 32.104 32.500 0.050 0.000 0.714 347 K HN 0.345 nan 8.250 nan 0.000 0.447 348 D N 0.636 121.071 120.400 0.058 0.000 2.178 348 D HA -0.116 4.555 4.640 0.052 0.000 0.202 348 D C 1.145 177.465 176.300 0.034 0.000 0.974 348 D CA 0.411 54.456 54.000 0.076 0.000 0.841 348 D CB 0.085 40.989 40.800 0.173 0.000 0.953 348 D HN 0.215 nan 8.370 nan 0.000 0.478 360 E N 3.029 123.191 120.200 -0.063 0.000 2.212 360 E HA 0.478 4.860 4.350 0.052 0.000 0.270 360 E C -2.281 174.227 176.600 -0.153 0.000 0.956 360 E CA -2.367 53.952 56.400 -0.136 0.000 0.825 360 E CB 1.320 31.003 29.700 -0.030 0.000 1.167 360 E HN 0.264 nan 8.360 nan 0.000 0.400 361 P HA 0.131 nan 4.420 nan 0.000 0.271 361 P C -2.595 174.768 177.300 0.105 0.000 1.216 361 P CA -1.253 61.755 63.100 -0.153 0.000 0.776 361 P CB 0.110 31.637 31.700 -0.288 0.000 0.881 362 P HA 0.028 nan 4.420 nan 0.000 0.266 362 P C -0.253 177.044 177.300 -0.004 0.000 1.195 362 P CA 0.083 63.200 63.100 0.028 0.000 0.768 362 P CB 0.717 32.415 31.700 -0.003 0.000 0.838 363 K N 4.270 124.552 120.400 -0.197 0.000 2.297 363 K HA 0.307 4.658 4.320 0.052 0.000 0.286 363 K C -2.048 174.425 176.600 -0.211 0.000 1.053 363 K CA -1.841 54.171 56.287 -0.457 0.000 0.940 363 K CB -0.349 31.829 32.500 -0.537 0.000 1.019 363 K HN 0.307 nan 8.250 nan 0.000 0.475 364 P HA -0.072 nan 4.420 nan 0.000 0.265 364 P C -0.788 176.400 177.300 -0.187 0.000 1.193 364 P CA -0.185 62.832 63.100 -0.138 0.000 0.765 364 P CB 0.457 32.075 31.700 -0.136 0.000 0.823 365 L N 3.952 125.081 121.223 -0.157 0.000 2.361 365 L HA 0.221 4.593 4.340 0.052 0.000 0.278 365 L C -0.264 176.488 176.870 -0.198 0.000 1.113 365 L CA -0.147 54.605 54.840 -0.148 0.000 0.849 365 L CB 0.369 42.366 42.059 -0.105 0.000 1.155 365 L HN 0.139 nan 8.230 nan 0.000 0.452 369 P HA 0.065 nan 4.420 nan 0.000 0.268 369 P C 0.344 177.766 177.300 0.203 0.000 1.208 369 P CA -0.149 63.019 63.100 0.114 0.000 0.777 369 P CB 0.387 32.135 31.700 0.080 0.000 0.875 370 I N -0.605 120.036 120.570 0.119 0.000 3.793 370 I HA 0.192 4.394 4.170 0.052 0.000 0.315 370 I C 1.751 177.870 176.117 0.004 0.000 1.275 370 I CA 0.415 61.710 61.300 -0.008 0.000 1.214 370 I CB -0.825 37.082 38.000 -0.156 0.000 1.018 370 I HN 0.057 nan 8.210 nan 0.000 0.439 371 K N 2.255 122.695 120.400 0.066 0.000 2.034 371 K HA -0.228 4.124 4.320 0.052 0.000 0.214 371 K C 1.839 178.473 176.600 0.056 0.000 1.051 371 K CA 2.051 58.378 56.287 0.066 0.000 0.931 371 K CB -0.369 32.199 32.500 0.112 0.000 0.715 371 K HN 0.393 nan 8.250 nan 0.000 0.446 372 E N 0.459 120.709 120.200 0.083 0.000 2.331 372 E HA -0.109 4.272 4.350 0.052 0.000 0.199 372 E C 0.361 177.000 176.600 0.065 0.000 1.008 372 E CA 0.465 56.912 56.400 0.080 0.000 0.843 372 E CB -0.357 29.404 29.700 0.101 0.000 0.761 372 E HN 0.449 nan 8.360 nan 0.000 0.507 373 I N 4.340 124.933 120.570 0.038 0.000 2.662 373 I HA -0.031 4.170 4.170 0.052 0.000 0.285 373 I C -1.865 174.256 176.117 0.007 0.000 1.161 373 I CA -1.180 60.123 61.300 0.005 0.000 1.415 373 I CB 0.322 38.236 38.000 -0.143 0.000 1.385 373 I HN -0.213 nan 8.210 nan 0.000 0.552 374 P HA 0.041 nan 4.420 nan 0.000 0.273 374 P C 0.629 177.975 177.300 0.076 0.000 1.319 374 P CA -0.144 62.988 63.100 0.054 0.000 0.885 374 P CB 1.071 32.809 31.700 0.063 0.000 1.015 375 I N 4.879 125.478 120.570 0.048 0.000 2.163 375 I HA -0.268 3.934 4.170 0.052 0.000 0.243 375 I C 2.163 178.361 176.117 0.136 0.000 1.085 375 I CA 1.821 63.169 61.300 0.080 0.000 1.347 375 I CB -0.288 37.724 38.000 0.019 0.000 1.044 375 I HN 0.207 nan 8.210 nan 0.000 0.408 376 K N -0.100 120.348 120.400 0.079 0.000 2.032 376 K HA -0.271 4.080 4.320 0.052 0.000 0.209 376 K C 2.186 178.820 176.600 0.057 0.000 1.048 376 K CA 2.010 58.332 56.287 0.059 0.000 0.927 376 K CB -0.316 32.204 32.500 0.033 0.000 0.712 376 K HN 0.476 nan 8.250 nan 0.000 0.441 377 E N 0.103 120.343 120.200 0.067 0.000 2.051 377 E HA -0.176 4.205 4.350 0.052 0.000 0.192 377 E C 0.711 177.347 176.600 0.059 0.000 0.991 377 E CA 0.575 57.006 56.400 0.052 0.000 0.799 377 E CB -0.023 29.714 29.700 0.062 0.000 0.748 377 E HN 0.217 nan 8.360 nan 0.000 0.449 381 I N 1.300 121.738 120.570 -0.221 0.000 2.252 381 I HA -0.172 4.029 4.170 0.052 0.000 0.245 381 I C 2.384 178.305 176.117 -0.326 0.000 1.102 381 I CA 0.891 62.045 61.300 -0.243 0.000 1.385 381 I CB -0.047 37.803 38.000 -0.251 0.000 1.064 381 I HN -0.089 nan 8.210 nan 0.000 0.414 382 V N 1.820 121.419 119.914 -0.524 0.000 2.233 382 V HA -0.294 3.858 4.120 0.052 0.000 0.247 382 V C 2.428 178.342 176.094 -0.300 0.000 1.050 382 V CA 2.434 64.415 62.300 -0.531 0.000 1.010 382 V CB -0.926 30.400 31.823 -0.828 0.000 0.637 382 V HN 0.593 nan 8.190 nan 0.000 0.444 383 E N 0.633 120.684 120.200 -0.247 0.000 2.409 383 E HA -0.075 4.306 4.350 0.052 0.000 0.198 383 E C 2.006 178.530 176.600 -0.127 0.000 1.024 383 E CA 1.126 57.431 56.400 -0.158 0.000 0.861 383 E CB -0.386 29.239 29.700 -0.125 0.000 0.788 383 E HN 0.588 nan 8.360 nan 0.000 0.521 384 G N 0.906 109.624 108.800 -0.135 0.000 2.662 384 G HA2 -0.088 3.903 3.960 0.052 0.000 0.212 384 G HA3 -0.088 3.903 3.960 0.052 0.000 0.212 384 G C 1.003 175.848 174.900 -0.093 0.000 1.141 384 G CA 0.166 45.205 45.100 -0.102 0.000 0.797 384 G HN 0.202 nan 8.290 nan 0.000 0.531 385 N N -0.579 118.053 118.700 -0.112 0.000 2.143 385 N HA 0.162 4.934 4.740 0.052 0.000 0.222 385 N C -0.128 175.332 175.510 -0.085 0.000 1.264 385 N CA -0.167 52.829 53.050 -0.090 0.000 0.897 385 N CB 1.139 39.571 38.487 -0.091 0.000 1.092 385 N HN -0.042 nan 8.380 nan 0.000 0.516 386 S N 1.055 116.695 115.700 -0.100 0.000 2.465 386 S HA 0.064 4.566 4.470 0.052 0.000 0.279 386 S C 0.967 175.537 174.600 -0.051 0.000 1.201 386 S CA -0.468 57.685 58.200 -0.079 0.000 1.053 386 S CB 0.795 63.937 63.200 -0.097 0.000 0.953 386 S HN 0.334 nan 8.310 nan 0.000 0.488 387 E N 1.563 121.742 120.200 -0.034 0.000 2.442 387 E HA -0.057 4.325 4.350 0.052 0.000 0.195 387 E C 1.382 177.993 176.600 0.019 0.000 1.030 387 E CA 0.783 57.174 56.400 -0.015 0.000 0.869 387 E CB -0.194 29.496 29.700 -0.016 0.000 0.857 387 E HN 0.697 nan 8.360 nan 0.000 0.505 388 T N -1.117 113.450 114.554 0.022 0.000 3.001 388 T HA 0.135 4.517 4.350 0.052 0.000 0.251 388 T C 0.574 175.359 174.700 0.141 0.000 1.040 388 T CA -0.558 61.606 62.100 0.108 0.000 0.985 388 T CB -0.099 68.754 68.868 -0.026 0.000 1.011 388 T HN 0.075 nan 8.240 nan 0.000 0.509 389 L N 2.848 124.101 121.223 0.050 0.000 2.513 389 L HA 0.433 4.805 4.340 0.052 0.000 0.272 389 L C -0.850 176.018 176.870 -0.003 0.000 1.187 389 L CA 0.051 54.909 54.840 0.030 0.000 0.895 389 L CB -0.031 42.009 42.059 -0.031 0.000 1.147 389 L HN 0.277 nan 8.230 nan 0.000 0.483 390 L N 6.478 127.699 121.223 -0.003 0.000 2.386 390 L HA 0.659 5.031 4.340 0.052 0.000 0.271 390 L C -0.270 176.458 176.870 -0.237 0.000 0.993 390 L CA -0.827 53.917 54.840 -0.160 0.000 0.819 390 L CB 1.794 43.809 42.059 -0.073 0.000 1.294 390 L HN 0.598 nan 8.230 nan 0.000 0.414 391 R N 2.575 122.781 120.500 -0.491 0.000 2.686 391 R HA 0.664 5.036 4.340 0.052 0.000 0.286 391 R C -1.740 174.122 176.300 -0.730 0.000 0.969 391 R CA -0.722 55.150 56.100 -0.379 0.000 0.898 391 R CB 2.589 32.756 30.300 -0.223 0.000 1.183 391 R HN 0.345 nan 8.270 nan 0.000 0.456 392 F N 1.378 121.219 119.950 -0.181 0.000 2.659 392 F HA 0.211 4.767 4.527 0.049 0.000 0.342 392 F C 0.185 175.898 175.800 -0.144 0.000 1.168 392 F CA -0.744 57.032 58.000 -0.373 0.000 1.003 392 F CB 1.461 40.098 39.000 -0.605 0.000 1.267 392 F HN 0.582 nan 8.300 nan 0.000 0.463 393 E N 1.625 121.844 120.200 0.031 0.000 2.440 393 E HA -0.245 4.137 4.350 0.052 0.000 0.246 393 E C -0.835 175.796 176.600 0.052 0.000 1.165 393 E CA 0.445 56.888 56.400 0.072 0.000 0.726 393 E CB -1.297 28.498 29.700 0.158 0.000 1.271 393 E HN 0.552 nan 8.360 nan 0.000 0.397 394 L N 0.000 121.234 121.223 0.018 0.000 2.949 394 L HA 0.000 4.371 4.340 0.052 0.000 0.249 394 L CA 0.000 54.852 54.840 0.020 0.000 0.813 394 L CB 0.000 42.088 42.059 0.049 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502