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 2x5d_1_D DATA FIRST_RESID 20 DATA SEQUENCE VFNITAELKM AARRRGEDII DLSMGNPDGP TPPHIVEKLC TVAQREDTHG DATA SEQUENCE YSTSRGIPRL RRAISHWYRD RYDVQIDPES EAIVTIGSKE GLAHLMLATL DATA SEQUENCE DHGDTILVPN PSYPIHIYGA VIAGAQVRSV PLVPGIDFFN ELERAIRESI DATA SEQUENCE PKPRMMILGF PSNPTAQCVE LDFFERVVAL AKQYDVMVVH DLAYADIVYD DATA SEQUENCE GWKAPSIMQV PGAKDIAVEF FTLSKSYNMA GWRIGFMVGN PELVSALARI DATA SEQUENCE KSYHDYGTFT PLQVAAIAAL EGDQQCVRDI ARQYQQRRDV LVKGLREAGW DATA SEQUENCE MVENPKASMY VWAKIPEPYA HLGSLEFAKK LLQDAKVSVS PGIGFGDYGD DATA SEQUENCE DHVRFALIEN RDRLRQAVRG IKAMFRADGL 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 175.949 176.094 -0.241 0.000 1.182 20 V CA 0.000 62.126 62.300 -0.290 0.000 1.235 20 V CB 0.000 31.584 31.823 -0.397 0.000 1.184 21 F N 1.969 121.873 119.950 -0.077 0.000 2.408 21 F HA -0.119 4.398 4.527 -0.018 0.000 0.300 21 F C 2.276 178.046 175.800 -0.050 0.000 1.090 21 F CA 1.779 59.735 58.000 -0.073 0.000 1.427 21 F CB -0.241 38.704 39.000 -0.091 0.000 1.070 21 F HN 0.393 nan 8.300 nan 0.000 0.549 22 N N 1.565 120.317 118.700 0.086 0.000 2.188 22 N HA -0.169 4.562 4.740 -0.015 0.000 0.184 22 N C 1.588 177.110 175.510 0.020 0.000 1.018 22 N CA 1.412 54.484 53.050 0.036 0.000 0.858 22 N CB -0.313 38.174 38.487 0.000 0.000 0.989 22 N HN 0.286 nan 8.380 nan 0.000 0.426 23 I N -0.058 120.514 120.570 0.004 0.000 2.179 23 I HA -0.247 3.914 4.170 -0.015 0.000 0.242 23 I C 2.074 178.196 176.117 0.009 0.000 1.088 23 I CA 1.729 63.025 61.300 -0.006 0.000 1.357 23 I CB -0.836 37.149 38.000 -0.026 0.000 1.051 23 I HN 0.368 nan 8.210 nan 0.000 0.409 24 T N -1.149 113.425 114.554 0.034 0.000 2.985 24 T HA 0.124 4.465 4.350 -0.015 0.000 0.266 24 T C 1.967 176.685 174.700 0.030 0.000 1.076 24 T CA 0.656 62.777 62.100 0.035 0.000 1.135 24 T CB -0.189 68.716 68.868 0.062 0.000 0.890 24 T HN 0.304 nan 8.240 nan 0.000 0.480 25 A N 1.877 124.723 122.820 0.043 0.000 1.933 25 A HA -0.073 4.238 4.320 -0.015 0.000 0.218 25 A C 2.479 180.068 177.584 0.007 0.000 1.175 25 A CA 1.270 53.321 52.037 0.023 0.000 0.628 25 A CB -0.488 18.529 19.000 0.027 0.000 0.814 25 A HN 0.408 nan 8.150 nan 0.000 0.444 26 E N 0.128 120.331 120.200 0.005 0.000 2.028 26 E HA -0.123 4.218 4.350 -0.015 0.000 0.191 26 E C 2.134 178.730 176.600 -0.007 0.000 0.988 26 E CA 0.997 57.395 56.400 -0.003 0.000 0.799 26 E CB -0.483 29.214 29.700 -0.006 0.000 0.755 26 E HN 0.664 nan 8.360 nan 0.000 0.447 27 L N 0.979 122.198 121.223 -0.008 0.000 2.013 27 L HA -0.233 4.097 4.340 -0.015 0.000 0.212 27 L C 2.753 179.615 176.870 -0.015 0.000 1.073 27 L CA 1.599 56.431 54.840 -0.013 0.000 0.753 27 L CB -0.548 41.501 42.059 -0.017 0.000 0.890 27 L HN 0.124 nan 8.230 nan 0.000 0.432 28 K N -0.145 120.248 120.400 -0.013 0.000 2.026 28 K HA -0.208 4.103 4.320 -0.015 0.000 0.208 28 K C 2.249 178.842 176.600 -0.011 0.000 1.048 28 K CA 1.418 57.697 56.287 -0.014 0.000 0.929 28 K CB 0.013 32.506 32.500 -0.011 0.000 0.713 28 K HN 0.142 nan 8.250 nan 0.000 0.439 29 M N 0.532 120.126 119.600 -0.009 0.000 2.175 29 M HA -0.056 4.414 4.480 -0.015 0.000 0.264 29 M C 2.422 178.717 176.300 -0.009 0.000 1.063 29 M CA 1.430 56.724 55.300 -0.009 0.000 1.119 29 M CB -0.925 31.670 32.600 -0.008 0.000 1.377 29 M HN 0.327 nan 8.290 nan 0.000 0.415 30 A N 0.403 123.217 122.820 -0.010 0.000 1.908 30 A HA -0.082 4.229 4.320 -0.015 0.000 0.218 30 A C 2.407 179.985 177.584 -0.010 0.000 1.181 30 A CA 2.242 54.273 52.037 -0.010 0.000 0.627 30 A CB -0.857 18.137 19.000 -0.010 0.000 0.818 30 A HN 0.489 nan 8.150 nan 0.000 0.445 31 A N -0.460 122.352 122.820 -0.012 0.000 1.898 31 A HA -0.116 4.195 4.320 -0.015 0.000 0.216 31 A C 2.250 179.827 177.584 -0.011 0.000 1.181 31 A CA 1.301 53.330 52.037 -0.013 0.000 0.620 31 A CB -0.438 18.552 19.000 -0.017 0.000 0.819 31 A HN 0.528 nan 8.150 nan 0.000 0.442 32 R N -0.701 119.793 120.500 -0.010 0.000 2.081 32 R HA -0.069 4.262 4.340 -0.015 0.000 0.235 32 R C 2.277 178.572 176.300 -0.007 0.000 1.131 32 R CA 1.493 57.588 56.100 -0.008 0.000 0.960 32 R CB -0.288 30.007 30.300 -0.008 0.000 0.856 32 R HN 0.444 nan 8.270 nan 0.000 0.436 33 R N 0.210 120.706 120.500 -0.008 0.000 2.235 33 R HA 0.020 4.351 4.340 -0.015 0.000 0.213 33 R C 2.101 178.397 176.300 -0.007 0.000 1.059 33 R CA 0.625 56.721 56.100 -0.007 0.000 0.997 33 R CB 0.031 30.327 30.300 -0.008 0.000 0.884 33 R HN 0.139 nan 8.270 nan 0.000 0.462 34 R N -0.777 119.719 120.500 -0.007 0.000 2.236 34 R HA 0.006 4.337 4.340 -0.015 0.000 0.208 34 R C 0.907 177.203 176.300 -0.006 0.000 1.036 34 R CA 0.879 56.975 56.100 -0.006 0.000 1.001 34 R CB 0.390 30.686 30.300 -0.007 0.000 0.896 34 R HN 0.410 nan 8.270 nan 0.000 0.464 35 G N 0.947 109.743 108.800 -0.006 0.000 2.163 35 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.213 35 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.213 35 G C -0.256 174.641 174.900 -0.006 0.000 0.991 35 G CA -0.393 44.704 45.100 -0.005 0.000 0.653 35 G HN 0.313 nan 8.290 nan 0.000 0.518 36 E N 0.465 120.661 120.200 -0.007 0.000 2.390 36 E HA 0.345 4.686 4.350 -0.015 0.000 0.261 36 E C -0.682 175.913 176.600 -0.008 0.000 1.076 36 E CA -0.286 56.109 56.400 -0.008 0.000 0.905 36 E CB 0.907 30.600 29.700 -0.011 0.000 0.984 36 E HN 0.169 nan 8.360 nan 0.000 0.427 37 D N 2.736 123.131 120.400 -0.007 0.000 2.479 37 D HA 0.138 4.769 4.640 -0.015 0.000 0.218 37 D C -0.905 175.390 176.300 -0.007 0.000 1.131 37 D CA -0.408 53.589 54.000 -0.006 0.000 0.916 37 D CB 0.037 40.835 40.800 -0.004 0.000 1.022 37 D HN 0.174 nan 8.370 nan 0.000 0.515 38 I N 4.745 125.310 120.570 -0.008 0.000 2.331 38 I HA 0.257 4.418 4.170 -0.015 0.000 0.292 38 I C 0.569 176.684 176.117 -0.003 0.000 0.998 38 I CA -0.741 60.553 61.300 -0.010 0.000 1.267 38 I CB 1.302 39.294 38.000 -0.014 0.000 1.386 38 I HN 0.334 nan 8.210 nan 0.000 0.476 39 I N 5.250 125.819 120.570 -0.001 0.000 2.322 39 I HA 0.070 4.231 4.170 -0.015 0.000 0.292 39 I C 0.141 176.264 176.117 0.012 0.000 1.060 39 I CA -0.226 61.081 61.300 0.011 0.000 1.309 39 I CB 0.493 38.505 38.000 0.019 0.000 1.415 39 I HN 0.449 nan 8.210 nan 0.000 0.492 40 D N 8.254 128.664 120.400 0.016 0.000 2.456 40 D HA 0.259 4.890 4.640 -0.015 0.000 0.219 40 D C 0.029 176.348 176.300 0.031 0.000 1.126 40 D CA -0.163 53.844 54.000 0.012 0.000 0.890 40 D CB 0.698 41.504 40.800 0.010 0.000 1.025 40 D HN 0.436 nan 8.370 nan 0.000 0.511 41 L N 2.950 124.191 121.223 0.029 0.000 3.094 41 L HA 0.170 4.501 4.340 -0.015 0.000 0.254 41 L C 1.170 178.066 176.870 0.043 0.000 1.298 41 L CA -0.154 54.726 54.840 0.067 0.000 1.050 41 L CB 0.095 42.232 42.059 0.130 0.000 1.420 41 L HN 0.323 nan 8.230 nan 0.000 0.548 42 S N -1.735 113.981 115.700 0.026 0.000 2.603 42 S HA 0.389 4.850 4.470 -0.015 0.000 0.232 42 S C 0.440 175.043 174.600 0.004 0.000 1.016 42 S CA -0.454 57.751 58.200 0.007 0.000 0.976 42 S CB 0.655 63.846 63.200 -0.015 0.000 0.921 42 S HN 0.129 nan 8.310 nan 0.000 0.516 43 M N 1.054 120.679 119.600 0.041 0.000 2.550 43 M HA 0.461 4.932 4.480 -0.015 0.000 0.292 43 M C 0.329 176.701 176.300 0.119 0.000 1.221 43 M CA -0.182 55.141 55.300 0.039 0.000 0.873 43 M CB 1.818 34.427 32.600 0.014 0.000 1.727 43 M HN 0.185 nan 8.290 nan 0.000 0.459 44 G N 1.365 110.255 108.800 0.151 0.000 3.496 44 G HA2 0.140 4.091 3.960 -0.015 0.000 0.273 44 G HA3 0.140 4.091 3.960 -0.015 0.000 0.273 44 G C -0.149 174.812 174.900 0.102 0.000 1.279 44 G CA -0.311 44.901 45.100 0.186 0.000 1.041 44 G HN 0.718 nan 8.290 nan 0.000 0.539 45 N N 2.218 120.965 118.700 0.077 0.000 2.401 45 N HA 0.333 5.064 4.740 -0.015 0.000 0.255 45 N C -2.528 173.031 175.510 0.082 0.000 1.110 45 N CA -0.991 52.096 53.050 0.062 0.000 0.949 45 N CB 1.213 39.724 38.487 0.040 0.000 1.110 45 N HN 0.048 nan 8.380 nan 0.000 0.490 46 P HA -0.081 nan 4.420 nan 0.000 0.263 46 P C 0.274 177.630 177.300 0.093 0.000 1.175 46 P CA 0.082 63.264 63.100 0.138 0.000 0.761 46 P CB 0.616 32.401 31.700 0.140 0.000 0.794 47 D N 1.846 122.299 120.400 0.088 0.000 2.249 47 D HA -0.026 4.605 4.640 -0.015 0.000 0.205 47 D C 0.948 177.267 176.300 0.033 0.000 0.962 47 D CA 0.427 54.458 54.000 0.051 0.000 0.860 47 D CB -0.320 40.506 40.800 0.044 0.000 0.955 47 D HN 0.417 nan 8.370 nan 0.000 0.505 48 G N 1.480 110.294 108.800 0.023 0.000 2.580 48 G HA2 0.445 4.396 3.960 -0.015 0.000 0.278 48 G HA3 0.445 4.396 3.960 -0.015 0.000 0.278 48 G C -2.474 172.442 174.900 0.028 0.000 1.212 48 G CA -0.876 44.228 45.100 0.007 0.000 0.939 48 G HN 0.069 nan 8.290 nan 0.000 0.513 49 P HA 0.283 nan 4.420 nan 0.000 0.279 49 P C -0.088 177.245 177.300 0.055 0.000 1.252 49 P CA -0.364 62.762 63.100 0.043 0.000 0.811 49 P CB 0.805 32.527 31.700 0.036 0.000 1.035 50 T N 2.963 117.560 114.554 0.072 0.000 2.930 50 T HA 0.203 4.543 4.350 -0.015 0.000 0.306 50 T C -2.099 172.621 174.700 0.035 0.000 1.045 50 T CA -0.590 61.553 62.100 0.071 0.000 1.134 50 T CB -0.776 68.147 68.868 0.092 0.000 0.961 50 T HN 0.339 nan 8.240 nan 0.000 0.545 51 P HA 0.086 nan 4.420 nan 0.000 0.265 51 P C -1.807 175.454 177.300 -0.065 0.000 1.187 51 P CA -1.163 61.934 63.100 -0.006 0.000 0.766 51 P CB 0.091 31.774 31.700 -0.028 0.000 0.820 52 P HA -0.209 nan 4.420 nan 0.000 0.216 52 P C 1.456 178.767 177.300 0.017 0.000 1.150 52 P CA 1.545 64.663 63.100 0.029 0.000 0.837 52 P CB -0.516 31.226 31.700 0.069 0.000 0.786 53 H N -0.227 118.857 119.070 0.023 0.000 2.352 53 H HA -0.086 4.462 4.556 -0.014 0.000 0.299 53 H C 1.881 177.200 175.328 -0.013 0.000 1.097 53 H CA 1.208 57.260 56.048 0.007 0.000 1.311 53 H CB -1.430 28.339 29.762 0.013 0.000 1.377 53 H HN 0.135 nan 8.280 nan 0.000 0.504 54 I N 0.964 121.256 120.570 -0.463 0.000 2.163 54 I HA -0.240 3.920 4.170 -0.015 0.000 0.243 54 I C 2.841 178.850 176.117 -0.180 0.000 1.085 54 I CA 1.218 62.327 61.300 -0.319 0.000 1.347 54 I CB -0.272 37.513 38.000 -0.358 0.000 1.044 54 I HN 0.075 nan 8.210 nan 0.000 0.408 55 V N 0.581 120.423 119.914 -0.120 0.000 2.343 55 V HA -0.295 3.816 4.120 -0.015 0.000 0.247 55 V C 2.492 178.559 176.094 -0.045 0.000 1.051 55 V CA 2.067 64.331 62.300 -0.060 0.000 1.036 55 V CB -0.647 31.179 31.823 0.005 0.000 0.654 55 V HN 0.474 nan 8.190 nan 0.000 0.451 56 E N -0.035 120.149 120.200 -0.027 0.000 2.058 56 E HA -0.255 4.086 4.350 -0.015 0.000 0.194 56 E C 2.363 178.944 176.600 -0.033 0.000 0.997 56 E CA 1.188 57.581 56.400 -0.012 0.000 0.801 56 E CB -0.005 29.702 29.700 0.013 0.000 0.746 56 E HN 0.363 nan 8.360 nan 0.000 0.450 57 K N 0.748 121.119 120.400 -0.047 0.000 2.020 57 K HA -0.201 4.110 4.320 -0.015 0.000 0.212 57 K C 2.352 178.886 176.600 -0.110 0.000 1.050 57 K CA 1.073 57.318 56.287 -0.071 0.000 0.929 57 K CB -0.859 31.595 32.500 -0.076 0.000 0.714 57 K HN 0.259 nan 8.250 nan 0.000 0.443 58 L N 0.691 121.824 121.223 -0.150 0.000 1.971 58 L HA -0.302 4.029 4.340 -0.015 0.000 0.215 58 L C 2.844 179.645 176.870 -0.115 0.000 1.072 58 L CA 1.975 56.694 54.840 -0.202 0.000 0.758 58 L CB -0.484 41.386 42.059 -0.315 0.000 0.889 58 L HN 0.349 nan 8.230 nan 0.000 0.433 59 C N -0.626 118.641 119.300 -0.054 0.000 2.413 59 C HA -0.189 4.262 4.460 -0.015 0.000 0.276 59 C C 2.795 177.774 174.990 -0.018 0.000 1.236 59 C CA 1.770 60.787 59.018 -0.002 0.000 1.735 59 C CB -1.001 26.751 27.740 0.021 0.000 2.031 59 C HN 0.676 nan 8.230 nan 0.000 0.474 60 T N 0.533 115.067 114.554 -0.034 0.000 2.684 60 T HA -0.152 4.189 4.350 -0.015 0.000 0.267 60 T C 1.789 176.453 174.700 -0.060 0.000 1.036 60 T CA 2.018 64.095 62.100 -0.038 0.000 1.148 60 T CB -0.373 68.473 68.868 -0.036 0.000 0.863 60 T HN 0.464 nan 8.240 nan 0.000 0.436 61 V N 1.524 121.383 119.914 -0.092 0.000 2.427 61 V HA -0.101 4.010 4.120 -0.015 0.000 0.248 61 V C 2.860 178.871 176.094 -0.139 0.000 1.051 61 V CA 1.496 63.719 62.300 -0.128 0.000 1.048 61 V CB -1.142 30.579 31.823 -0.168 0.000 0.666 61 V HN 0.522 nan 8.190 nan 0.000 0.456 62 A N -0.894 121.855 122.820 -0.118 0.000 1.933 62 A HA -0.281 4.030 4.320 -0.015 0.000 0.218 62 A C 2.148 179.721 177.584 -0.018 0.000 1.175 62 A CA 1.804 53.804 52.037 -0.062 0.000 0.628 62 A CB -0.438 18.595 19.000 0.055 0.000 0.814 62 A HN 0.618 nan 8.150 nan 0.000 0.444 63 Q N -0.582 119.208 119.800 -0.017 0.000 2.378 63 Q HA 0.006 4.336 4.340 -0.015 0.000 0.205 63 Q C 0.236 176.219 176.000 -0.028 0.000 0.954 63 Q CA 0.080 55.879 55.803 -0.007 0.000 0.901 63 Q CB 0.052 28.790 28.738 -0.001 0.000 0.981 63 Q HN 0.543 nan 8.270 nan 0.000 0.483 64 R N 0.621 121.087 120.500 -0.056 0.000 2.449 64 R HA 0.025 4.356 4.340 -0.015 0.000 0.296 64 R C 1.444 177.695 176.300 -0.082 0.000 1.047 64 R CA 0.343 56.402 56.100 -0.070 0.000 1.018 64 R CB 0.430 30.676 30.300 -0.091 0.000 0.962 64 R HN 0.252 nan 8.270 nan 0.000 0.428 65 E N 3.012 123.174 120.200 -0.064 0.000 2.118 65 E HA -0.241 4.100 4.350 -0.015 0.000 0.195 65 E C 1.259 177.791 176.600 -0.113 0.000 0.992 65 E CA 1.855 58.220 56.400 -0.058 0.000 0.804 65 E CB -0.510 29.171 29.700 -0.033 0.000 0.741 65 E HN 0.844 nan 8.360 nan 0.000 0.458 66 D N -0.222 120.087 120.400 -0.153 0.000 2.317 66 D HA -0.031 4.600 4.640 -0.015 0.000 0.211 66 D C 0.557 176.572 176.300 -0.476 0.000 0.966 66 D CA 0.822 54.671 54.000 -0.252 0.000 0.876 66 D CB -0.785 39.913 40.800 -0.170 0.000 0.927 66 D HN 0.252 nan 8.370 nan 0.000 0.519 67 T N 0.347 114.684 114.554 -0.362 0.000 2.940 67 T HA 0.140 4.481 4.350 -0.015 0.000 0.309 67 T C -0.492 173.910 174.700 -0.497 0.000 1.056 67 T CA 0.284 62.145 62.100 -0.398 0.000 1.137 67 T CB 0.328 69.041 68.868 -0.258 0.000 0.976 67 T HN 0.246 nan 8.240 nan 0.000 0.547 68 H N 0.053 118.946 119.070 -0.296 0.000 2.690 68 H HA 0.438 4.985 4.556 -0.016 0.000 0.368 68 H C 1.367 176.444 175.328 -0.419 0.000 1.150 68 H CA -0.915 54.881 56.048 -0.420 0.000 1.174 68 H CB 1.477 30.726 29.762 -0.856 0.000 1.684 68 H HN 0.730 nan 8.280 nan 0.000 0.538 69 G N 1.667 110.439 108.800 -0.046 0.000 2.421 69 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.216 69 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.216 69 G C 0.206 175.176 174.900 0.117 0.000 1.171 69 G CA 0.705 45.919 45.100 0.189 0.000 0.775 69 G HN 0.629 nan 8.290 nan 0.000 0.543 70 Y N 1.412 121.816 120.300 0.173 0.000 2.457 70 Y HA 0.508 5.048 4.550 -0.018 0.000 0.341 70 Y C 0.553 176.518 175.900 0.108 0.000 1.240 70 Y CA -1.229 56.957 58.100 0.144 0.000 1.437 70 Y CB 0.515 39.000 38.460 0.041 0.000 1.328 70 Y HN 0.215 nan 8.280 nan 0.000 0.588 71 S N 0.592 116.481 115.700 0.316 0.000 3.144 71 S HA 0.655 5.116 4.470 -0.015 0.000 0.325 71 S C -0.231 174.495 174.600 0.210 0.000 1.161 71 S CA -0.369 57.955 58.200 0.207 0.000 0.920 71 S CB 0.727 63.983 63.200 0.092 0.000 1.340 71 S HN 1.171 nan 8.310 nan 0.000 0.681 72 T N -1.136 113.495 114.554 0.128 0.000 2.816 72 T HA 0.444 4.785 4.350 -0.015 0.000 0.282 72 T C 1.162 175.909 174.700 0.078 0.000 0.993 72 T CA 0.208 62.364 62.100 0.094 0.000 0.994 72 T CB 0.890 69.793 68.868 0.057 0.000 1.025 72 T HN 0.660 nan 8.240 nan 0.000 0.529 73 S N -0.071 115.657 115.700 0.047 0.000 2.383 73 S HA -0.086 4.375 4.470 -0.015 0.000 0.229 73 S C 1.948 176.566 174.600 0.030 0.000 1.030 73 S CA 1.050 59.265 58.200 0.024 0.000 1.002 73 S CB -0.418 62.772 63.200 -0.017 0.000 0.829 73 S HN 0.728 nan 8.310 nan 0.000 0.467 74 R N -0.126 120.390 120.500 0.026 0.000 2.312 74 R HA 0.345 4.676 4.340 -0.015 0.000 0.205 74 R C 0.764 177.084 176.300 0.032 0.000 0.904 74 R CA 0.451 56.566 56.100 0.025 0.000 1.052 74 R CB 0.702 31.006 30.300 0.006 0.000 1.014 74 R HN 0.414 nan 8.270 nan 0.000 0.503 75 G N 1.786 110.609 108.800 0.038 0.000 2.587 75 G HA2 -0.146 3.805 3.960 -0.015 0.000 0.686 75 G HA3 -0.146 3.805 3.960 -0.015 0.000 0.686 75 G C -0.313 174.594 174.900 0.011 0.000 1.236 75 G CA -0.689 44.430 45.100 0.032 0.000 0.820 75 G HN 0.244 nan 8.290 nan 0.000 0.645 76 I N -0.123 120.448 120.570 0.001 0.000 2.648 76 I HA 0.404 4.565 4.170 -0.015 0.000 0.284 76 I C -0.888 175.214 176.117 -0.026 0.000 1.153 76 I CA -1.676 59.616 61.300 -0.012 0.000 1.426 76 I CB 1.069 39.053 38.000 -0.026 0.000 1.381 76 I HN 0.275 nan 8.210 nan 0.000 0.571 77 P HA -0.205 nan 4.420 nan 0.000 0.216 77 P C 1.547 178.817 177.300 -0.049 0.000 1.150 77 P CA 1.531 64.610 63.100 -0.035 0.000 0.843 77 P CB -0.090 31.595 31.700 -0.024 0.000 0.787 78 R N -0.717 119.759 120.500 -0.040 0.000 2.120 78 R HA -0.132 4.199 4.340 -0.015 0.000 0.234 78 R C 2.087 178.353 176.300 -0.057 0.000 1.123 78 R CA 1.002 57.079 56.100 -0.039 0.000 0.975 78 R CB -0.805 29.480 30.300 -0.025 0.000 0.866 78 R HN 0.095 nan 8.270 nan 0.000 0.446 79 L N 0.814 121.999 121.223 -0.063 0.000 2.068 79 L HA -0.015 4.316 4.340 -0.015 0.000 0.204 79 L C 1.965 178.757 176.870 -0.130 0.000 1.076 79 L CA 1.621 56.413 54.840 -0.080 0.000 0.753 79 L CB -0.435 41.590 42.059 -0.057 0.000 0.910 79 L HN 0.040 nan 8.230 nan 0.000 0.439 80 R N -0.730 119.699 120.500 -0.119 0.000 2.127 80 R HA -0.134 4.197 4.340 -0.015 0.000 0.238 80 R C 2.352 178.533 176.300 -0.199 0.000 1.134 80 R CA 1.409 57.416 56.100 -0.155 0.000 0.975 80 R CB -0.328 29.910 30.300 -0.105 0.000 0.865 80 R HN 0.388 nan 8.270 nan 0.000 0.447 81 R N 0.267 120.651 120.500 -0.194 0.000 2.083 81 R HA -0.111 4.220 4.340 -0.015 0.000 0.237 81 R C 2.356 178.369 176.300 -0.478 0.000 1.137 81 R CA 1.507 57.410 56.100 -0.329 0.000 0.951 81 R CB -0.398 29.767 30.300 -0.225 0.000 0.851 81 R HN 0.215 nan 8.270 nan 0.000 0.434 82 A N 0.940 123.629 122.820 -0.218 0.000 1.940 82 A HA -0.162 4.149 4.320 -0.015 0.000 0.219 82 A C 2.100 179.634 177.584 -0.082 0.000 1.176 82 A CA 1.352 53.351 52.037 -0.064 0.000 0.631 82 A CB -0.441 18.550 19.000 -0.014 0.000 0.814 82 A HN 0.210 nan 8.150 nan 0.000 0.446 83 I N -1.269 119.151 120.570 -0.250 0.000 2.286 83 I HA -0.166 3.995 4.170 -0.015 0.000 0.245 83 I C 2.757 178.873 176.117 -0.001 0.000 1.104 83 I CA 1.241 62.321 61.300 -0.367 0.000 1.397 83 I CB -0.320 37.207 38.000 -0.787 0.000 1.072 83 I HN 0.333 nan 8.210 nan 0.000 0.417 84 S N 0.203 115.850 115.700 -0.088 0.000 2.359 84 S HA -0.291 4.170 4.470 -0.015 0.000 0.223 84 S C 2.026 176.713 174.600 0.145 0.000 1.039 84 S CA 1.902 60.105 58.200 0.005 0.000 1.042 84 S CB -0.494 62.627 63.200 -0.132 0.000 0.915 84 S HN 0.518 nan 8.310 nan 0.000 0.439 85 H N -2.166 116.975 119.070 0.118 0.000 2.387 85 H HA -0.158 4.389 4.556 -0.015 0.000 0.299 85 H C 1.885 177.304 175.328 0.151 0.000 1.099 85 H CA 1.616 57.730 56.048 0.109 0.000 1.315 85 H CB -0.236 29.571 29.762 0.075 0.000 1.380 85 H HN 0.613 nan 8.280 nan 0.000 0.513 86 W N 0.945 122.298 121.300 0.089 0.000 2.358 86 W HA -0.236 4.416 4.660 -0.013 0.000 0.303 86 W C 1.527 178.007 176.519 -0.066 0.000 1.208 86 W CA 1.315 58.648 57.345 -0.021 0.000 1.274 86 W CB -0.458 28.962 29.460 -0.066 0.000 1.138 86 W HN 0.105 nan 8.180 nan 0.000 0.515 87 Y N 0.225 120.747 120.300 0.370 0.000 2.224 87 Y HA -0.254 4.286 4.550 -0.016 0.000 0.289 87 Y C 2.662 178.637 175.900 0.126 0.000 1.146 87 Y CA 2.178 60.449 58.100 0.285 0.000 1.182 87 Y CB -0.774 37.861 38.460 0.292 0.000 0.983 87 Y HN -0.123 nan 8.280 nan 0.000 0.524 88 R N 0.879 121.510 120.500 0.219 0.000 2.057 88 R HA -0.114 4.217 4.340 -0.015 0.000 0.229 88 R C 1.532 177.838 176.300 0.009 0.000 1.136 88 R CA 2.202 58.377 56.100 0.126 0.000 0.952 88 R CB -0.755 29.625 30.300 0.132 0.000 0.848 88 R HN 0.165 nan 8.270 nan 0.000 0.430 89 D N -0.135 120.236 120.400 -0.048 0.000 2.144 89 D HA -0.113 4.518 4.640 -0.015 0.000 0.199 89 D C 1.935 178.058 176.300 -0.296 0.000 0.984 89 D CA 1.333 55.247 54.000 -0.143 0.000 0.834 89 D CB -0.097 40.623 40.800 -0.134 0.000 0.955 89 D HN 0.310 nan 8.370 nan 0.000 0.465 90 R N -1.185 118.999 120.500 -0.527 0.000 2.112 90 R HA 0.081 4.412 4.340 -0.015 0.000 0.216 90 R C 1.135 176.903 176.300 -0.887 0.000 1.080 90 R CA 0.633 56.165 56.100 -0.947 0.000 0.996 90 R CB 0.131 29.388 30.300 -1.739 0.000 0.902 90 R HN 0.293 nan 8.270 nan 0.000 0.449 91 Y N -0.879 119.327 120.300 -0.156 0.000 2.563 91 Y HA 0.191 4.732 4.550 -0.016 0.000 0.250 91 Y C -0.229 175.674 175.900 0.006 0.000 1.126 91 Y CA -0.704 57.363 58.100 -0.054 0.000 1.231 91 Y CB 0.789 39.250 38.460 0.001 0.000 1.288 91 Y HN -0.064 nan 8.280 nan 0.000 0.537 92 D N 1.352 121.806 120.400 0.089 0.000 2.686 92 D HA -0.158 4.472 4.640 -0.015 0.000 0.235 92 D C -1.000 175.377 176.300 0.129 0.000 1.160 92 D CA 0.473 54.524 54.000 0.085 0.000 0.645 92 D CB -0.885 39.945 40.800 0.050 0.000 1.039 92 D HN 0.059 nan 8.370 nan 0.000 0.423 93 V N 1.083 121.117 119.914 0.200 0.000 2.513 93 V HA 0.409 4.519 4.120 -0.015 0.000 0.299 93 V C 0.405 176.592 176.094 0.154 0.000 1.035 93 V CA -0.718 61.699 62.300 0.196 0.000 0.889 93 V CB 1.910 33.911 31.823 0.297 0.000 0.988 93 V HN 0.170 nan 8.190 nan 0.000 0.440 94 Q N 4.525 124.371 119.800 0.076 0.000 2.322 94 Q HA 0.458 4.789 4.340 -0.015 0.000 0.256 94 Q C -1.208 174.787 176.000 -0.008 0.000 0.960 94 Q CA -0.020 55.809 55.803 0.043 0.000 0.934 94 Q CB 0.819 29.571 28.738 0.024 0.000 1.200 94 Q HN 0.517 nan 8.270 nan 0.000 0.435 95 I N 3.657 124.218 120.570 -0.015 0.000 2.410 95 I HA 0.217 4.378 4.170 -0.015 0.000 0.286 95 I C -0.456 175.626 176.117 -0.058 0.000 1.009 95 I CA -0.829 60.421 61.300 -0.085 0.000 1.111 95 I CB 1.543 39.449 38.000 -0.157 0.000 1.262 95 I HN 0.679 nan 8.210 nan 0.000 0.443 96 D N 9.519 129.884 120.400 -0.060 0.000 2.358 96 D HA 0.120 4.751 4.640 -0.015 0.000 0.258 96 D C -1.488 174.772 176.300 -0.066 0.000 1.223 96 D CA -1.444 52.526 54.000 -0.050 0.000 0.886 96 D CB 1.858 42.634 40.800 -0.040 0.000 1.120 96 D HN 0.238 nan 8.370 nan 0.000 0.482 97 P HA -0.135 nan 4.420 nan 0.000 0.220 97 P C 1.059 178.321 177.300 -0.064 0.000 1.148 97 P CA 0.880 63.929 63.100 -0.086 0.000 0.803 97 P CB 0.489 32.126 31.700 -0.106 0.000 0.782 98 E N 0.690 120.860 120.200 -0.049 0.000 2.107 98 E HA -0.096 4.245 4.350 -0.015 0.000 0.191 98 E C 1.731 178.311 176.600 -0.033 0.000 0.982 98 E CA 1.771 58.150 56.400 -0.036 0.000 0.809 98 E CB -0.171 29.513 29.700 -0.027 0.000 0.756 98 E HN 0.262 nan 8.360 nan 0.000 0.459 99 S N -1.498 114.180 115.700 -0.037 0.000 2.554 99 S HA 0.210 4.671 4.470 -0.015 0.000 0.227 99 S C 1.244 175.818 174.600 -0.042 0.000 1.050 99 S CA -0.325 57.855 58.200 -0.033 0.000 0.927 99 S CB 0.223 63.406 63.200 -0.028 0.000 0.859 99 S HN 0.162 nan 8.310 nan 0.000 0.494 100 E N 1.064 121.230 120.200 -0.057 0.000 2.538 100 E HA 0.535 4.876 4.350 -0.015 0.000 0.207 100 E C -0.126 176.420 176.600 -0.090 0.000 1.002 100 E CA -0.078 56.277 56.400 -0.075 0.000 0.952 100 E CB 1.300 30.947 29.700 -0.088 0.000 1.031 100 E HN 0.555 nan 8.360 nan 0.000 0.476 101 A N 1.511 124.287 122.820 -0.074 0.000 2.414 101 A HA 0.751 5.062 4.320 -0.015 0.000 0.306 101 A C -1.185 176.381 177.584 -0.030 0.000 1.054 101 A CA -0.573 51.423 52.037 -0.067 0.000 0.724 101 A CB 1.279 20.212 19.000 -0.111 0.000 1.267 101 A HN 0.204 nan 8.150 nan 0.000 0.418 102 I N 2.111 122.690 120.570 0.015 0.000 2.692 102 I HA 0.479 4.640 4.170 -0.015 0.000 0.293 102 I C -1.372 174.818 176.117 0.121 0.000 1.200 102 I CA -0.822 60.506 61.300 0.046 0.000 1.036 102 I CB 2.029 40.053 38.000 0.040 0.000 1.258 102 I HN 0.414 nan 8.210 nan 0.000 0.421 103 V N 6.092 126.073 119.914 0.113 0.000 2.530 103 V HA 0.321 4.432 4.120 -0.015 0.000 0.282 103 V C 0.653 176.848 176.094 0.167 0.000 1.048 103 V CA 0.031 62.426 62.300 0.158 0.000 0.997 103 V CB 1.275 33.163 31.823 0.108 0.000 0.987 103 V HN 0.861 nan 8.190 nan 0.000 0.477 104 T N 2.543 117.216 114.554 0.197 0.000 2.937 104 T HA 0.647 4.988 4.350 -0.015 0.000 0.283 104 T C -0.019 174.774 174.700 0.155 0.000 1.012 104 T CA -0.757 61.456 62.100 0.188 0.000 0.997 104 T CB 1.382 70.383 68.868 0.222 0.000 1.136 104 T HN 0.337 nan 8.240 nan 0.000 0.551 105 I N 1.625 122.281 120.570 0.144 0.000 2.889 105 I HA 0.498 4.659 4.170 -0.015 0.000 0.315 105 I C 1.123 177.290 176.117 0.084 0.000 1.207 105 I CA -0.273 61.104 61.300 0.129 0.000 1.202 105 I CB -0.844 37.240 38.000 0.140 0.000 1.693 105 I HN 1.185 nan 8.210 nan 0.000 0.538 106 G N 1.341 110.179 108.800 0.065 0.000 2.730 106 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.686 106 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.686 106 G C 0.302 175.196 174.900 -0.009 0.000 1.343 106 G CA -0.288 44.816 45.100 0.007 0.000 0.826 106 G HN 0.276 nan 8.290 nan 0.000 0.582 107 S N 0.051 115.713 115.700 -0.063 0.000 2.428 107 S HA -0.048 4.413 4.470 -0.015 0.000 0.230 107 S C 2.329 176.805 174.600 -0.208 0.000 1.014 107 S CA 1.812 59.938 58.200 -0.123 0.000 0.957 107 S CB -0.124 62.998 63.200 -0.129 0.000 0.784 107 S HN 0.654 nan 8.310 nan 0.000 0.499 108 K N 1.306 121.638 120.400 -0.114 0.000 2.026 108 K HA -0.097 4.214 4.320 -0.015 0.000 0.208 108 K C 2.280 178.772 176.600 -0.181 0.000 1.048 108 K CA 1.106 57.320 56.287 -0.121 0.000 0.929 108 K CB -0.172 32.289 32.500 -0.066 0.000 0.713 108 K HN 0.254 nan 8.250 nan 0.000 0.439 109 E N 0.952 121.060 120.200 -0.153 0.000 2.038 109 E HA -0.195 4.146 4.350 -0.015 0.000 0.195 109 E C 2.083 178.557 176.600 -0.211 0.000 1.000 109 E CA 1.879 58.148 56.400 -0.218 0.000 0.803 109 E CB -0.374 29.286 29.700 -0.066 0.000 0.750 109 E HN 0.341 nan 8.360 nan 0.000 0.448 110 G N 1.679 110.447 108.800 -0.053 0.000 2.491 110 G HA2 -0.270 3.680 3.960 -0.015 0.000 0.218 110 G HA3 -0.270 3.680 3.960 -0.015 0.000 0.218 110 G C 1.876 176.742 174.900 -0.057 0.000 1.180 110 G CA 1.244 46.417 45.100 0.123 0.000 0.774 110 G HN 0.278 nan 8.290 nan 0.000 0.562 111 L N 0.765 121.683 121.223 -0.509 0.000 1.976 111 L HA -0.060 4.271 4.340 -0.015 0.000 0.209 111 L C 3.476 180.240 176.870 -0.176 0.000 1.071 111 L CA 1.367 55.925 54.840 -0.471 0.000 0.746 111 L CB -0.524 41.244 42.059 -0.484 0.000 0.890 111 L HN 0.302 nan 8.230 nan 0.000 0.432 112 A N -0.718 121.977 122.820 -0.209 0.000 1.927 112 A HA -0.318 3.993 4.320 -0.015 0.000 0.220 112 A C 2.012 179.519 177.584 -0.127 0.000 1.185 112 A CA 2.280 54.204 52.037 -0.189 0.000 0.639 112 A CB -1.172 17.658 19.000 -0.282 0.000 0.820 112 A HN 0.595 nan 8.150 nan 0.000 0.451 113 H N -1.924 117.114 119.070 -0.054 0.000 2.395 113 H HA -0.020 4.526 4.556 -0.017 0.000 0.299 113 H C 2.003 177.359 175.328 0.047 0.000 1.070 113 H CA 0.959 56.992 56.048 -0.026 0.000 1.356 113 H CB -0.048 29.696 29.762 -0.029 0.000 1.401 113 H HN 0.408 nan 8.280 nan 0.000 0.524 114 L N 0.525 121.874 121.223 0.210 0.000 2.042 114 L HA -0.213 4.118 4.340 -0.015 0.000 0.210 114 L C 1.920 178.865 176.870 0.124 0.000 1.076 114 L CA 1.485 56.442 54.840 0.195 0.000 0.749 114 L CB -0.329 41.908 42.059 0.296 0.000 0.893 114 L HN 0.273 nan 8.230 nan 0.000 0.432 115 M N -1.269 118.379 119.600 0.080 0.000 2.067 115 M HA -0.216 4.255 4.480 -0.015 0.000 0.260 115 M C 2.406 178.736 176.300 0.050 0.000 1.069 115 M CA 1.762 57.091 55.300 0.048 0.000 1.117 115 M CB -1.402 31.206 32.600 0.014 0.000 1.334 115 M HN 0.276 nan 8.290 nan 0.000 0.407 116 L N 0.319 121.582 121.223 0.065 0.000 1.990 116 L HA -0.233 4.098 4.340 -0.015 0.000 0.213 116 L C 2.859 179.779 176.870 0.083 0.000 1.072 116 L CA 1.568 56.455 54.840 0.077 0.000 0.755 116 L CB -1.012 41.127 42.059 0.132 0.000 0.889 116 L HN 0.332 nan 8.230 nan 0.000 0.432 117 A N -1.203 121.681 122.820 0.106 0.000 1.940 117 A HA -0.201 4.110 4.320 -0.015 0.000 0.219 117 A C 2.274 179.902 177.584 0.073 0.000 1.176 117 A CA 2.518 54.613 52.037 0.097 0.000 0.631 117 A CB -0.626 18.439 19.000 0.108 0.000 0.814 117 A HN 0.449 nan 8.150 nan 0.000 0.446 118 T N -1.209 113.385 114.554 0.068 0.000 3.034 118 T HA 0.389 4.730 4.350 -0.015 0.000 0.248 118 T C 0.451 175.175 174.700 0.040 0.000 1.040 118 T CA 0.125 62.259 62.100 0.056 0.000 1.107 118 T CB -0.030 68.876 68.868 0.064 0.000 0.932 118 T HN 0.214 nan 8.240 nan 0.000 0.474 119 L N 0.995 122.236 121.223 0.029 0.000 2.333 119 L HA 0.696 5.027 4.340 -0.015 0.000 0.269 119 L C -0.531 176.328 176.870 -0.018 0.000 1.010 119 L CA -0.870 53.976 54.840 0.010 0.000 0.818 119 L CB 1.744 43.807 42.059 0.007 0.000 1.306 119 L HN 0.028 nan 8.230 nan 0.000 0.430 120 D N -1.843 118.537 120.400 -0.033 0.000 2.838 120 D HA 0.216 4.847 4.640 -0.015 0.000 0.334 120 D C -0.883 175.370 176.300 -0.079 0.000 1.315 120 D CA -0.561 53.382 54.000 -0.096 0.000 0.917 120 D CB 1.371 42.144 40.800 -0.046 0.000 1.435 120 D HN 0.340 nan 8.370 nan 0.000 0.517 121 H N -0.238 118.846 119.070 0.023 0.000 3.034 121 H HA 0.337 4.883 4.556 -0.016 0.000 0.324 121 H C 1.244 176.583 175.328 0.018 0.000 1.015 121 H CA 1.947 58.007 56.048 0.019 0.000 1.429 121 H CB 0.546 30.318 29.762 0.016 0.000 1.429 121 H HN 0.689 nan 8.280 nan 0.000 0.585 122 G N 3.326 112.212 108.800 0.143 0.000 2.194 122 G HA2 -0.207 3.743 3.960 -0.015 0.000 0.236 122 G HA3 -0.207 3.743 3.960 -0.015 0.000 0.236 122 G C -0.137 174.797 174.900 0.057 0.000 0.987 122 G CA 0.067 45.216 45.100 0.083 0.000 0.635 122 G HN 0.579 nan 8.290 nan 0.000 0.520 123 D N 0.534 120.965 120.400 0.051 0.000 2.228 123 D HA 0.678 5.308 4.640 -0.015 0.000 0.247 123 D C -0.084 176.236 176.300 0.033 0.000 0.995 123 D CA 0.188 54.210 54.000 0.036 0.000 0.903 123 D CB 1.618 42.435 40.800 0.028 0.000 1.205 123 D HN 0.031 nan 8.370 nan 0.000 0.459 124 T N 0.785 115.355 114.554 0.028 0.000 2.863 124 T HA 0.613 4.954 4.350 -0.015 0.000 0.285 124 T C 0.108 174.821 174.700 0.021 0.000 1.009 124 T CA -0.646 61.468 62.100 0.023 0.000 0.989 124 T CB 1.007 69.886 68.868 0.018 0.000 1.004 124 T HN 0.332 nan 8.240 nan 0.000 0.455 125 I N 0.380 120.961 120.570 0.019 0.000 2.693 125 I HA 0.705 4.866 4.170 -0.015 0.000 0.303 125 I C -1.177 174.951 176.117 0.019 0.000 1.025 125 I CA -1.245 60.067 61.300 0.021 0.000 1.086 125 I CB 1.307 39.319 38.000 0.021 0.000 1.268 125 I HN 0.429 nan 8.210 nan 0.000 0.440 126 L N 5.754 126.991 121.223 0.023 0.000 2.295 126 L HA 0.681 5.011 4.340 -0.015 0.000 0.285 126 L C -0.606 176.294 176.870 0.050 0.000 1.035 126 L CA -0.915 53.940 54.840 0.025 0.000 0.806 126 L CB 1.708 43.771 42.059 0.008 0.000 1.214 126 L HN 0.457 nan 8.230 nan 0.000 0.426 127 V N 3.594 123.543 119.914 0.058 0.000 2.735 127 V HA 0.465 4.576 4.120 -0.015 0.000 0.310 127 V C -2.249 173.908 176.094 0.105 0.000 1.061 127 V CA -1.786 60.563 62.300 0.083 0.000 0.913 127 V CB 2.390 34.251 31.823 0.063 0.000 1.005 127 V HN 0.583 nan 8.190 nan 0.000 0.428 128 P HA 0.250 nan 4.420 nan 0.000 0.274 128 P C -1.096 176.229 177.300 0.042 0.000 1.246 128 P CA -0.410 62.764 63.100 0.123 0.000 0.795 128 P CB 0.531 32.252 31.700 0.036 0.000 1.006 129 N N 1.009 119.719 118.700 0.017 0.000 2.461 129 N HA 0.362 5.093 4.740 -0.015 0.000 0.284 129 N C -2.960 172.552 175.510 0.003 0.000 1.049 129 N CA -2.527 50.545 53.050 0.037 0.000 0.889 129 N CB 1.318 39.871 38.487 0.109 0.000 1.365 129 N HN 0.127 nan 8.380 nan 0.000 0.499 130 P HA 0.316 nan 4.420 nan 0.000 0.277 130 P C -0.692 176.540 177.300 -0.113 0.000 1.240 130 P CA -0.121 62.980 63.100 0.001 0.000 0.798 130 P CB 1.192 32.864 31.700 -0.047 0.000 0.979 131 S N 1.033 116.724 115.700 -0.014 0.000 2.790 131 S HA 0.352 4.812 4.470 -0.015 0.000 0.292 131 S C -1.238 173.442 174.600 0.133 0.000 1.197 131 S CA -0.857 57.322 58.200 -0.036 0.000 0.851 131 S CB 0.522 63.718 63.200 -0.006 0.000 1.217 131 S HN 0.430 nan 8.310 nan 0.000 0.526 132 Y N 3.481 123.713 120.300 -0.114 0.000 2.480 132 Y HA 0.319 4.859 4.550 -0.016 0.000 0.341 132 Y C -1.514 174.247 175.900 -0.231 0.000 1.031 132 Y CA -2.140 55.863 58.100 -0.162 0.000 1.295 132 Y CB 1.071 39.279 38.460 -0.419 0.000 1.162 132 Y HN 0.490 nan 8.280 nan 0.000 0.523 133 P HA -0.171 nan 4.420 nan 0.000 0.223 133 P C 1.405 178.265 177.300 -0.734 0.000 1.151 133 P CA 0.895 63.705 63.100 -0.483 0.000 0.787 133 P CB 0.337 31.828 31.700 -0.349 0.000 0.788 134 I N 0.803 120.836 120.570 -0.894 0.000 2.185 134 I HA -0.260 3.901 4.170 -0.015 0.000 0.246 134 I C 2.404 178.303 176.117 -0.364 0.000 1.088 134 I CA 1.631 62.555 61.300 -0.628 0.000 1.347 134 I CB -1.490 35.947 38.000 -0.938 0.000 1.041 134 I HN 0.128 nan 8.210 nan 0.000 0.415 135 H N -0.927 117.901 119.070 -0.403 0.000 2.489 135 H HA -0.102 4.445 4.556 -0.016 0.000 0.295 135 H C 2.186 177.404 175.328 -0.183 0.000 1.082 135 H CA 0.877 56.795 56.048 -0.216 0.000 1.295 135 H CB 0.061 29.747 29.762 -0.127 0.000 1.380 135 H HN 0.352 nan 8.280 nan 0.000 0.548 136 I N -0.413 120.052 120.570 -0.174 0.000 2.368 136 I HA -0.197 3.964 4.170 -0.015 0.000 0.238 136 I C 1.717 177.764 176.117 -0.117 0.000 1.076 136 I CA 0.429 61.616 61.300 -0.188 0.000 1.397 136 I CB -0.345 37.459 38.000 -0.326 0.000 1.141 136 I HN 0.134 nan 8.210 nan 0.000 0.430 137 Y N 1.763 122.017 120.300 -0.076 0.000 2.029 137 Y HA -0.295 4.250 4.550 -0.008 0.000 0.269 137 Y C 2.718 178.576 175.900 -0.070 0.000 1.201 137 Y CA 1.406 59.460 58.100 -0.077 0.000 1.115 137 Y CB -1.854 36.543 38.460 -0.105 0.000 0.945 137 Y HN 0.187 nan 8.280 nan 0.000 0.497 138 G N -0.830 108.026 108.800 0.093 0.000 2.505 138 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.220 138 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.220 138 G C 1.900 176.804 174.900 0.006 0.000 1.145 138 G CA 1.706 46.812 45.100 0.010 0.000 0.761 138 G HN 0.572 nan 8.290 nan 0.000 0.571 139 A N -0.273 122.552 122.820 0.009 0.000 1.898 139 A HA 0.236 4.547 4.320 -0.015 0.000 0.214 139 A C 2.584 180.173 177.584 0.009 0.000 1.183 139 A CA 1.528 53.567 52.037 0.004 0.000 0.622 139 A CB -0.473 18.529 19.000 0.002 0.000 0.824 139 A HN 0.247 nan 8.150 nan 0.000 0.444 140 V N 0.249 120.181 119.914 0.030 0.000 2.407 140 V HA -0.264 3.847 4.120 -0.015 0.000 0.248 140 V C 2.393 178.507 176.094 0.033 0.000 1.055 140 V CA 2.010 64.337 62.300 0.045 0.000 1.049 140 V CB -0.663 31.207 31.823 0.079 0.000 0.662 140 V HN 0.561 nan 8.190 nan 0.000 0.455 141 I N 0.503 121.092 120.570 0.032 0.000 2.226 141 I HA -0.228 3.933 4.170 -0.015 0.000 0.245 141 I C 2.483 178.586 176.117 -0.024 0.000 1.100 141 I CA 1.521 62.826 61.300 0.008 0.000 1.374 141 I CB -0.428 37.573 38.000 0.002 0.000 1.057 141 I HN 0.279 nan 8.210 nan 0.000 0.413 142 A N -0.055 122.745 122.820 -0.033 0.000 2.216 142 A HA 0.124 4.435 4.320 -0.015 0.000 0.214 142 A C 1.928 179.413 177.584 -0.166 0.000 1.160 142 A CA 1.158 53.157 52.037 -0.063 0.000 0.725 142 A CB -0.713 18.268 19.000 -0.030 0.000 0.784 142 A HN 0.627 nan 8.150 nan 0.000 0.472 143 G N -2.696 105.996 108.800 -0.181 0.000 2.179 143 G HA2 0.143 4.094 3.960 -0.015 0.000 0.220 143 G HA3 0.143 4.094 3.960 -0.015 0.000 0.220 143 G C 0.423 175.259 174.900 -0.106 0.000 0.990 143 G CA 0.241 45.120 45.100 -0.368 0.000 0.646 143 G HN 1.526 nan 8.290 nan 0.000 0.517 144 A N 0.165 122.959 122.820 -0.043 0.000 2.332 144 A HA 0.705 5.016 4.320 -0.015 0.000 0.258 144 A C 0.530 178.137 177.584 0.037 0.000 1.087 144 A CA 0.012 52.055 52.037 0.009 0.000 0.802 144 A CB 0.459 19.461 19.000 0.004 0.000 1.042 144 A HN 0.312 nan 8.150 nan 0.000 0.489 145 Q N -0.173 119.653 119.800 0.042 0.000 2.227 145 Q HA 0.508 4.839 4.340 -0.015 0.000 0.245 145 Q C -0.882 175.132 176.000 0.024 0.000 0.926 145 Q CA -0.365 55.461 55.803 0.038 0.000 0.895 145 Q CB 1.777 30.538 28.738 0.038 0.000 1.230 145 Q HN 0.448 nan 8.270 nan 0.000 0.450 146 V N 1.949 121.874 119.914 0.019 0.000 2.555 146 V HA 0.471 4.581 4.120 -0.015 0.000 0.302 146 V C -0.176 175.927 176.094 0.015 0.000 1.038 146 V CA -0.745 61.562 62.300 0.012 0.000 0.887 146 V CB 2.089 33.911 31.823 -0.001 0.000 0.991 146 V HN 0.580 nan 8.190 nan 0.000 0.434 147 R N 2.771 123.280 120.500 0.015 0.000 2.439 147 R HA 0.544 4.874 4.340 -0.015 0.000 0.310 147 R C -0.212 176.100 176.300 0.020 0.000 0.955 147 R CA -0.213 55.896 56.100 0.016 0.000 0.853 147 R CB 1.761 32.064 30.300 0.005 0.000 1.171 147 R HN 0.881 nan 8.270 nan 0.000 0.449 148 S N 2.239 117.958 115.700 0.033 0.000 2.554 148 S HA 0.461 4.922 4.470 -0.015 0.000 0.278 148 S C -0.224 174.394 174.600 0.030 0.000 1.242 148 S CA -0.668 57.559 58.200 0.044 0.000 1.051 148 S CB 1.904 65.145 63.200 0.068 0.000 0.986 148 S HN 0.268 nan 8.310 nan 0.000 0.502 149 V N 3.702 123.637 119.914 0.034 0.000 2.444 149 V HA 0.432 4.543 4.120 -0.015 0.000 0.294 149 V C -2.552 173.553 176.094 0.018 0.000 1.022 149 V CA -2.243 60.063 62.300 0.010 0.000 0.850 149 V CB 1.266 33.089 31.823 0.000 0.000 0.992 149 V HN 0.759 nan 8.190 nan 0.000 0.426 150 P HA 0.110 nan 4.420 nan 0.000 0.263 150 P C -0.695 176.597 177.300 -0.013 0.000 1.195 150 P CA -0.015 62.874 63.100 -0.352 0.000 0.762 150 P CB 0.434 31.778 31.700 -0.594 0.000 0.799 151 L N 6.839 128.015 121.223 -0.078 0.000 2.408 151 L HA 0.440 4.771 4.340 -0.015 0.000 0.257 151 L C -0.747 176.052 176.870 -0.118 0.000 1.053 151 L CA -0.481 54.282 54.840 -0.129 0.000 0.922 151 L CB 0.509 42.374 42.059 -0.324 0.000 1.261 151 L HN 0.176 nan 8.230 nan 0.000 0.458 152 V N 1.632 121.519 119.914 -0.045 0.000 3.178 152 V HA 0.741 4.852 4.120 -0.015 0.000 0.302 152 V C -2.603 173.522 176.094 0.052 0.000 1.262 152 V CA -1.946 60.365 62.300 0.019 0.000 1.030 152 V CB 1.322 33.199 31.823 0.089 0.000 1.074 152 V HN 0.393 nan 8.190 nan 0.000 0.438 153 P HA 0.346 nan 4.420 nan 0.000 0.265 153 P C 0.926 178.281 177.300 0.093 0.000 1.193 153 P CA 1.875 65.026 63.100 0.086 0.000 0.765 153 P CB 0.556 32.321 31.700 0.108 0.000 0.823 154 G N 2.094 110.944 108.800 0.084 0.000 2.147 154 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.244 154 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.244 154 G C -0.036 174.915 174.900 0.086 0.000 1.005 154 G CA -0.237 44.913 45.100 0.084 0.000 0.713 154 G HN 0.502 nan 8.290 nan 0.000 0.515 155 I N 0.157 120.780 120.570 0.087 0.000 2.498 155 I HA 0.270 4.431 4.170 -0.015 0.000 0.290 155 I C -0.640 175.542 176.117 0.108 0.000 1.032 155 I CA -1.021 60.329 61.300 0.084 0.000 1.073 155 I CB 1.886 39.923 38.000 0.062 0.000 1.251 155 I HN -0.028 nan 8.210 nan 0.000 0.426 156 D N 5.300 125.762 120.400 0.103 0.000 2.348 156 D HA -0.015 4.616 4.640 -0.015 0.000 0.259 156 D C 0.734 177.112 176.300 0.130 0.000 1.296 156 D CA 0.361 54.442 54.000 0.134 0.000 0.931 156 D CB 0.408 41.275 40.800 0.112 0.000 1.067 156 D HN 0.438 nan 8.370 nan 0.000 0.503 157 F N 3.212 123.148 119.950 -0.024 0.000 2.161 157 F HA -0.190 4.328 4.527 -0.016 0.000 0.300 157 F C 1.343 176.996 175.800 -0.246 0.000 1.089 157 F CA 1.235 59.136 58.000 -0.166 0.000 1.282 157 F CB 0.043 38.894 39.000 -0.248 0.000 1.010 157 F HN 0.348 nan 8.300 nan 0.000 0.485 158 F N -0.060 119.854 119.950 -0.060 0.000 2.293 158 F HA -0.109 4.409 4.527 -0.015 0.000 0.297 158 F C 2.388 178.086 175.800 -0.169 0.000 1.089 158 F CA 1.150 59.038 58.000 -0.187 0.000 1.377 158 F CB -0.799 38.141 39.000 -0.101 0.000 1.051 158 F HN -0.016 nan 8.300 nan 0.000 0.511 159 N N 0.484 119.217 118.700 0.056 0.000 2.043 159 N HA -0.194 4.537 4.740 -0.015 0.000 0.193 159 N C 1.735 177.195 175.510 -0.084 0.000 1.037 159 N CA 1.434 54.485 53.050 0.000 0.000 0.851 159 N CB 0.051 38.551 38.487 0.023 0.000 1.027 159 N HN 0.187 nan 8.380 nan 0.000 0.422 160 E N 0.918 121.037 120.200 -0.135 0.000 2.150 160 E HA -0.146 4.195 4.350 -0.015 0.000 0.193 160 E C 1.990 178.430 176.600 -0.265 0.000 0.985 160 E CA 0.361 56.659 56.400 -0.169 0.000 0.814 160 E CB -0.348 29.266 29.700 -0.144 0.000 0.752 160 E HN 0.356 nan 8.360 nan 0.000 0.466 161 L N 1.370 122.326 121.223 -0.444 0.000 2.072 161 L HA -0.107 4.224 4.340 -0.015 0.000 0.205 161 L C 2.285 178.993 176.870 -0.269 0.000 1.079 161 L CA 1.812 56.377 54.840 -0.457 0.000 0.752 161 L CB -0.262 41.364 42.059 -0.721 0.000 0.906 161 L HN 0.035 nan 8.230 nan 0.000 0.436 162 E N -0.870 119.206 120.200 -0.207 0.000 2.106 162 E HA -0.213 4.128 4.350 -0.015 0.000 0.192 162 E C 2.338 178.807 176.600 -0.218 0.000 0.984 162 E CA 0.708 56.983 56.400 -0.208 0.000 0.806 162 E CB -0.022 29.621 29.700 -0.094 0.000 0.750 162 E HN 0.399 nan 8.360 nan 0.000 0.458 163 R N -0.013 120.399 120.500 -0.148 0.000 2.096 163 R HA -0.176 4.155 4.340 -0.015 0.000 0.240 163 R C 2.404 178.626 176.300 -0.130 0.000 1.139 163 R CA 1.351 57.382 56.100 -0.115 0.000 0.952 163 R CB -0.398 29.856 30.300 -0.077 0.000 0.854 163 R HN 0.193 nan 8.270 nan 0.000 0.436 164 A N 0.918 123.653 122.820 -0.141 0.000 1.940 164 A HA -0.165 4.146 4.320 -0.015 0.000 0.219 164 A C 2.123 179.627 177.584 -0.132 0.000 1.176 164 A CA 1.336 53.303 52.037 -0.118 0.000 0.631 164 A CB -0.464 18.465 19.000 -0.118 0.000 0.814 164 A HN 0.224 nan 8.150 nan 0.000 0.446 165 I N -1.111 119.337 120.570 -0.204 0.000 2.163 165 I HA -0.231 3.930 4.170 -0.015 0.000 0.240 165 I C 2.722 178.696 176.117 -0.239 0.000 1.081 165 I CA 1.353 62.502 61.300 -0.251 0.000 1.353 165 I CB -0.333 37.397 38.000 -0.451 0.000 1.054 165 I HN 0.241 nan 8.210 nan 0.000 0.407 166 R N 0.629 120.959 120.500 -0.283 0.000 2.148 166 R HA -0.114 4.217 4.340 -0.015 0.000 0.227 166 R C 1.225 177.479 176.300 -0.076 0.000 1.103 166 R CA 1.032 57.031 56.100 -0.168 0.000 0.983 166 R CB -0.147 30.070 30.300 -0.138 0.000 0.874 166 R HN 0.456 nan 8.270 nan 0.000 0.451 167 E N -0.129 120.027 120.200 -0.074 0.000 2.499 167 E HA 0.123 4.464 4.350 -0.015 0.000 0.199 167 E C -0.660 175.923 176.600 -0.027 0.000 1.016 167 E CA -0.173 56.204 56.400 -0.039 0.000 0.933 167 E CB 1.063 30.742 29.700 -0.035 0.000 1.050 167 E HN 0.009 nan 8.360 nan 0.000 0.462 168 S N 1.086 116.767 115.700 -0.032 0.000 2.449 168 S HA 0.473 4.934 4.470 -0.015 0.000 0.310 168 S C -0.274 174.323 174.600 -0.006 0.000 1.096 168 S CA -0.524 57.666 58.200 -0.016 0.000 1.095 168 S CB 1.124 64.313 63.200 -0.018 0.000 1.007 168 S HN 0.121 nan 8.310 nan 0.000 0.474 169 I N 4.959 125.531 120.570 0.004 0.000 2.410 169 I HA 0.337 4.497 4.170 -0.015 0.000 0.286 169 I C -1.772 174.355 176.117 0.016 0.000 1.009 169 I CA -1.848 59.459 61.300 0.012 0.000 1.111 169 I CB 1.553 39.561 38.000 0.013 0.000 1.262 169 I HN 0.453 nan 8.210 nan 0.000 0.443 170 P HA 0.271 nan 4.420 nan 0.000 0.274 170 P C -0.701 176.612 177.300 0.021 0.000 1.256 170 P CA -0.611 62.504 63.100 0.024 0.000 0.795 170 P CB 0.695 32.412 31.700 0.028 0.000 1.038 171 K N 0.614 121.030 120.400 0.026 0.000 2.440 171 K HA 0.150 4.461 4.320 -0.015 0.000 0.270 171 K C -2.087 174.525 176.600 0.019 0.000 0.980 171 K CA -1.022 55.277 56.287 0.019 0.000 0.953 171 K CB -0.879 31.648 32.500 0.044 0.000 0.925 171 K HN 0.382 nan 8.250 nan 0.000 0.497 172 P HA 0.080 nan 4.420 nan 0.000 0.271 172 P C 0.166 177.485 177.300 0.030 0.000 1.216 172 P CA -0.098 63.011 63.100 0.015 0.000 0.776 172 P CB 0.544 32.246 31.700 0.003 0.000 0.881 173 R N 1.860 122.380 120.500 0.034 0.000 2.148 173 R HA 0.146 4.477 4.340 -0.015 0.000 0.223 173 R C 0.911 177.240 176.300 0.049 0.000 1.088 173 R CA 0.968 57.093 56.100 0.042 0.000 0.985 173 R CB -0.023 30.301 30.300 0.040 0.000 0.880 173 R HN 0.515 nan 8.270 nan 0.000 0.451 174 M N 0.523 120.150 119.600 0.046 0.000 2.520 174 M HA 0.354 4.825 4.480 -0.015 0.000 0.280 174 M C -1.858 174.474 176.300 0.053 0.000 1.232 174 M CA -0.740 54.593 55.300 0.056 0.000 0.892 174 M CB 2.608 35.241 32.600 0.056 0.000 1.728 174 M HN -0.055 nan 8.290 nan 0.000 0.475 175 M N 3.633 123.276 119.600 0.072 0.000 2.457 175 M HA 0.649 5.120 4.480 -0.015 0.000 0.300 175 M C -2.167 174.192 176.300 0.098 0.000 1.141 175 M CA -0.674 54.675 55.300 0.082 0.000 0.901 175 M CB 2.161 34.821 32.600 0.099 0.000 1.687 175 M HN 0.659 nan 8.290 nan 0.000 0.449 176 I N 4.706 125.321 120.570 0.075 0.000 2.410 176 I HA 0.483 4.643 4.170 -0.015 0.000 0.286 176 I C -1.037 175.114 176.117 0.057 0.000 1.009 176 I CA -0.594 60.711 61.300 0.008 0.000 1.111 176 I CB 1.749 39.656 38.000 -0.155 0.000 1.262 176 I HN 0.732 nan 8.210 nan 0.000 0.443 177 L N 4.953 126.264 121.223 0.148 0.000 2.303 177 L HA 0.911 5.242 4.340 -0.015 0.000 0.266 177 L C 0.175 177.140 176.870 0.158 0.000 1.011 177 L CA -0.830 54.132 54.840 0.203 0.000 0.818 177 L CB 2.216 44.595 42.059 0.534 0.000 1.326 177 L HN 0.686 nan 8.230 nan 0.000 0.435 178 G N 1.227 109.954 108.800 -0.121 0.000 2.354 178 G HA2 0.593 4.544 3.960 -0.015 0.000 0.285 178 G HA3 0.593 4.544 3.960 -0.015 0.000 0.285 178 G C -1.572 173.115 174.900 -0.356 0.000 1.390 178 G CA -0.171 44.862 45.100 -0.112 0.000 1.231 178 G HN 0.239 nan 8.290 nan 0.000 0.603 179 F N 1.775 121.961 119.950 0.393 0.000 2.540 179 F HA 0.533 5.051 4.527 -0.014 0.000 0.317 179 F C -2.149 173.828 175.800 0.295 0.000 1.104 179 F CA -2.332 55.829 58.000 0.268 0.000 0.913 179 F CB 2.987 42.107 39.000 0.200 0.000 1.170 179 F HN 0.156 nan 8.300 nan 0.000 0.450 180 P HA 0.050 nan 4.420 nan 0.000 0.267 180 P C -0.646 176.663 177.300 0.016 0.000 1.200 180 P CA 0.106 63.297 63.100 0.152 0.000 0.772 180 P CB 0.603 32.307 31.700 0.005 0.000 0.855 181 S N 2.030 117.651 115.700 -0.131 0.000 2.565 181 S HA 0.236 4.697 4.470 -0.015 0.000 0.274 181 S C 0.216 174.572 174.600 -0.407 0.000 1.309 181 S CA -0.217 57.790 58.200 -0.322 0.000 1.043 181 S CB -0.049 62.911 63.200 -0.401 0.000 0.939 181 S HN 0.414 nan 8.310 nan 0.000 0.504 182 N N 2.774 121.216 118.700 -0.430 0.000 2.424 182 N HA 0.390 5.121 4.740 -0.015 0.000 0.271 182 N C -2.105 173.021 175.510 -0.639 0.000 0.985 182 N CA -2.208 50.470 53.050 -0.619 0.000 0.921 182 N CB 1.641 39.797 38.487 -0.551 0.000 1.149 182 N HN 0.208 nan 8.380 nan 0.000 0.492 183 P HA 0.122 nan 4.420 nan 0.000 0.272 183 P C 0.690 177.391 177.300 -0.999 0.000 1.276 183 P CA 0.353 62.703 63.100 -1.251 0.000 0.871 183 P CB 0.261 30.819 31.700 -1.904 0.000 1.313 184 T N -3.439 110.475 114.554 -1.067 0.000 3.085 184 T HA 0.280 4.621 4.350 -0.015 0.000 0.263 184 T C 1.331 175.797 174.700 -0.390 0.000 1.127 184 T CA 0.730 62.231 62.100 -0.999 0.000 1.103 184 T CB -0.934 67.396 68.868 -0.896 0.000 0.921 184 T HN 0.132 nan 8.240 nan 0.000 0.510 185 A N 0.313 122.941 122.820 -0.320 0.000 2.887 185 A HA -0.230 4.080 4.320 -0.015 0.000 0.257 185 A C 0.430 177.897 177.584 -0.194 0.000 1.372 185 A CA 1.067 52.980 52.037 -0.207 0.000 0.879 185 A CB -2.658 16.283 19.000 -0.098 0.000 1.082 185 A HN 0.855 nan 8.150 nan 0.000 0.703 186 Q N -0.380 119.306 119.800 -0.190 0.000 2.332 186 Q HA 0.415 4.746 4.340 -0.015 0.000 0.263 186 Q C -0.297 175.647 176.000 -0.093 0.000 0.979 186 Q CA 0.369 56.090 55.803 -0.136 0.000 0.885 186 Q CB 0.389 29.071 28.738 -0.093 0.000 1.218 186 Q HN 0.742 nan 8.270 nan 0.000 0.405 187 C N 4.634 123.787 119.300 -0.245 0.000 2.417 187 C HA 0.694 5.145 4.460 -0.015 0.000 0.324 187 C C -0.188 174.576 174.990 -0.377 0.000 1.240 187 C CA -0.925 57.911 59.018 -0.304 0.000 1.632 187 C CB 0.555 27.947 27.740 -0.580 0.000 2.241 187 C HN 0.719 nan 8.230 nan 0.000 0.499 188 V N 1.293 120.892 119.914 -0.524 0.000 2.919 188 V HA 0.800 4.911 4.120 -0.015 0.000 0.316 188 V C -0.333 175.623 176.094 -0.231 0.000 1.077 188 V CA -0.589 61.321 62.300 -0.650 0.000 0.977 188 V CB 1.625 32.484 31.823 -1.605 0.000 1.039 188 V HN 0.991 nan 8.190 nan 0.000 0.441 189 E N 2.268 122.405 120.200 -0.106 0.000 2.504 189 E HA 0.431 4.772 4.350 -0.015 0.000 0.253 189 E C 0.693 177.285 176.600 -0.012 0.000 1.151 189 E CA -0.722 55.688 56.400 0.018 0.000 0.972 189 E CB 1.092 30.813 29.700 0.036 0.000 1.247 189 E HN 0.547 nan 8.360 nan 0.000 0.519 190 L N 0.789 122.062 121.223 0.083 0.000 2.201 190 L HA -0.111 4.220 4.340 -0.015 0.000 0.212 190 L C 1.466 178.418 176.870 0.135 0.000 1.105 190 L CA 2.327 57.273 54.840 0.176 0.000 0.775 190 L CB -0.647 41.504 42.059 0.154 0.000 0.913 190 L HN 0.737 nan 8.230 nan 0.000 0.440 191 D N -1.710 118.734 120.400 0.073 0.000 2.312 191 D HA -0.257 4.374 4.640 -0.015 0.000 0.211 191 D C 1.940 178.264 176.300 0.041 0.000 0.964 191 D CA 0.835 54.861 54.000 0.043 0.000 0.877 191 D CB -0.791 40.017 40.800 0.014 0.000 0.924 191 D HN 0.411 nan 8.370 nan 0.000 0.515 192 F N 0.534 120.425 119.950 -0.098 0.000 2.051 192 F HA -0.041 4.477 4.527 -0.016 0.000 0.296 192 F C 1.910 177.723 175.800 0.021 0.000 1.122 192 F CA 1.426 59.388 58.000 -0.063 0.000 1.201 192 F CB -0.365 38.429 39.000 -0.343 0.000 0.978 192 F HN -0.113 nan 8.300 nan 0.000 0.472 193 F N 0.842 120.955 119.950 0.271 0.000 2.161 193 F HA -0.218 4.299 4.527 -0.016 0.000 0.300 193 F C 2.372 178.195 175.800 0.040 0.000 1.089 193 F CA 1.391 59.480 58.000 0.149 0.000 1.282 193 F CB -0.594 38.468 39.000 0.103 0.000 1.010 193 F HN 0.055 nan 8.300 nan 0.000 0.485 194 E N 0.069 120.374 120.200 0.175 0.000 2.085 194 E HA -0.236 4.105 4.350 -0.015 0.000 0.194 194 E C 2.258 178.836 176.600 -0.038 0.000 0.994 194 E CA 1.047 57.479 56.400 0.053 0.000 0.801 194 E CB -0.232 29.474 29.700 0.010 0.000 0.743 194 E HN 0.435 nan 8.360 nan 0.000 0.453 195 R N 0.429 120.827 120.500 -0.170 0.000 2.057 195 R HA -0.079 4.252 4.340 -0.015 0.000 0.229 195 R C 2.539 178.730 176.300 -0.182 0.000 1.136 195 R CA 0.908 56.772 56.100 -0.394 0.000 0.952 195 R CB -0.431 29.198 30.300 -1.118 0.000 0.848 195 R HN 0.039 nan 8.270 nan 0.000 0.430 196 V N 0.715 120.643 119.914 0.023 0.000 2.250 196 V HA -0.287 3.824 4.120 -0.015 0.000 0.250 196 V C 2.389 178.567 176.094 0.139 0.000 1.060 196 V CA 1.932 64.361 62.300 0.214 0.000 1.030 196 V CB -0.375 31.621 31.823 0.287 0.000 0.643 196 V HN 0.162 nan 8.190 nan 0.000 0.445 197 V N -0.146 119.838 119.914 0.117 0.000 2.343 197 V HA -0.256 3.855 4.120 -0.015 0.000 0.247 197 V C 2.619 178.744 176.094 0.052 0.000 1.051 197 V CA 2.081 64.433 62.300 0.086 0.000 1.036 197 V CB -1.020 30.846 31.823 0.072 0.000 0.654 197 V HN 0.590 nan 8.190 nan 0.000 0.451 198 A N -0.562 122.270 122.820 0.020 0.000 1.930 198 A HA -0.148 4.163 4.320 -0.015 0.000 0.217 198 A C 2.124 179.721 177.584 0.023 0.000 1.175 198 A CA 1.720 53.757 52.037 -0.000 0.000 0.627 198 A CB -0.501 18.478 19.000 -0.036 0.000 0.815 198 A HN 0.416 nan 8.150 nan 0.000 0.443 199 L N -0.183 121.070 121.223 0.050 0.000 2.027 199 L HA -0.011 4.320 4.340 -0.015 0.000 0.206 199 L C 2.682 179.658 176.870 0.176 0.000 1.074 199 L CA 2.120 57.038 54.840 0.130 0.000 0.745 199 L CB -1.079 41.064 42.059 0.139 0.000 0.898 199 L HN 0.348 nan 8.230 nan 0.000 0.433 200 A N -1.046 121.854 122.820 0.132 0.000 1.969 200 A HA -0.179 4.132 4.320 -0.015 0.000 0.218 200 A C 2.296 179.942 177.584 0.103 0.000 1.169 200 A CA 1.501 53.616 52.037 0.129 0.000 0.635 200 A CB -0.402 18.665 19.000 0.113 0.000 0.810 200 A HN 0.460 nan 8.150 nan 0.000 0.445 201 K N -0.749 119.690 120.400 0.065 0.000 2.103 201 K HA -0.147 4.164 4.320 -0.015 0.000 0.204 201 K C 2.324 178.918 176.600 -0.010 0.000 1.052 201 K CA 1.328 57.632 56.287 0.027 0.000 0.945 201 K CB -0.150 32.355 32.500 0.010 0.000 0.722 201 K HN 0.714 nan 8.250 nan 0.000 0.443 202 Q N 0.159 119.938 119.800 -0.035 0.000 2.061 202 Q HA -0.186 4.145 4.340 -0.015 0.000 0.204 202 Q C 0.980 176.781 176.000 -0.330 0.000 0.984 202 Q CA 1.763 57.450 55.803 -0.195 0.000 0.846 202 Q CB -0.033 28.565 28.738 -0.232 0.000 0.902 202 Q HN 0.365 nan 8.270 nan 0.000 0.421 203 Y N -0.160 120.143 120.300 0.006 0.000 2.457 203 Y HA 0.160 4.701 4.550 -0.015 0.000 0.263 203 Y C -0.092 175.815 175.900 0.012 0.000 1.164 203 Y CA 0.235 58.340 58.100 0.008 0.000 1.274 203 Y CB 0.639 39.103 38.460 0.007 0.000 1.097 203 Y HN 0.196 nan 8.280 nan 0.000 0.523 204 D N 0.317 120.781 120.400 0.107 0.000 2.746 204 D HA -0.158 4.473 4.640 -0.015 0.000 0.236 204 D C -1.161 175.193 176.300 0.090 0.000 1.129 204 D CA 0.306 54.352 54.000 0.076 0.000 0.691 204 D CB -1.130 39.702 40.800 0.052 0.000 1.077 204 D HN 0.021 nan 8.370 nan 0.000 0.432 205 V N 1.613 121.591 119.914 0.108 0.000 2.394 205 V HA 0.378 4.489 4.120 -0.015 0.000 0.282 205 V C 1.300 177.443 176.094 0.082 0.000 1.031 205 V CA -0.581 61.773 62.300 0.089 0.000 0.881 205 V CB 1.518 33.393 31.823 0.087 0.000 0.982 205 V HN 0.170 nan 8.190 nan 0.000 0.451 206 M N 4.217 123.860 119.600 0.072 0.000 2.245 206 M HA 0.276 4.747 4.480 -0.015 0.000 0.344 206 M C -0.567 175.787 176.300 0.090 0.000 1.170 206 M CA 0.172 55.517 55.300 0.073 0.000 1.135 206 M CB 0.983 33.623 32.600 0.067 0.000 1.574 206 M HN 0.403 nan 8.290 nan 0.000 0.452 207 V N 4.180 124.154 119.914 0.100 0.000 2.384 207 V HA 0.392 4.503 4.120 -0.015 0.000 0.287 207 V C -0.204 175.976 176.094 0.142 0.000 1.020 207 V CA -0.798 61.581 62.300 0.132 0.000 0.850 207 V CB 1.575 33.486 31.823 0.147 0.000 0.987 207 V HN 0.581 nan 8.190 nan 0.000 0.436 208 V N 4.498 124.511 119.914 0.165 0.000 2.472 208 V HA 0.454 4.565 4.120 -0.015 0.000 0.290 208 V C -0.214 176.041 176.094 0.269 0.000 1.037 208 V CA -0.520 61.905 62.300 0.209 0.000 0.908 208 V CB 1.535 33.478 31.823 0.199 0.000 0.985 208 V HN 0.919 nan 8.190 nan 0.000 0.454 209 H N 3.407 122.588 119.070 0.185 0.000 2.589 209 H HA 0.348 4.896 4.556 -0.014 0.000 0.351 209 H C -1.594 173.880 175.328 0.244 0.000 1.074 209 H CA -0.681 55.488 56.048 0.202 0.000 1.203 209 H CB 2.090 31.953 29.762 0.167 0.000 1.558 209 H HN 0.671 nan 8.280 nan 0.000 0.522 210 D N 5.299 125.514 120.400 -0.308 0.000 2.412 210 D HA 0.057 4.688 4.640 -0.015 0.000 0.224 210 D C -0.251 175.832 176.300 -0.361 0.000 1.093 210 D CA -0.497 53.398 54.000 -0.176 0.000 0.850 210 D CB 1.034 41.856 40.800 0.037 0.000 1.046 210 D HN 0.423 nan 8.370 nan 0.000 0.507 211 L N 4.177 125.315 121.223 -0.140 0.000 2.912 211 L HA 0.374 4.705 4.340 -0.015 0.000 0.240 211 L C 1.700 178.672 176.870 0.169 0.000 1.262 211 L CA -0.013 54.878 54.840 0.084 0.000 1.058 211 L CB -0.262 41.990 42.059 0.323 0.000 1.383 211 L HN 0.498 nan 8.230 nan 0.000 0.512 212 A N -0.540 122.213 122.820 -0.111 0.000 1.978 212 A HA -0.211 4.100 4.320 -0.015 0.000 0.220 212 A C 1.437 178.712 177.584 -0.515 0.000 1.170 212 A CA 1.703 53.468 52.037 -0.453 0.000 0.636 212 A CB -0.689 17.902 19.000 -0.682 0.000 0.810 212 A HN 0.564 nan 8.150 nan 0.000 0.448 213 Y N -0.947 119.365 120.300 0.019 0.000 2.493 213 Y HA 0.405 4.945 4.550 -0.016 0.000 0.275 213 Y C 2.248 178.196 175.900 0.081 0.000 1.183 213 Y CA -0.096 58.002 58.100 -0.004 0.000 1.258 213 Y CB -0.229 38.178 38.460 -0.087 0.000 1.108 213 Y HN 0.314 nan 8.280 nan 0.000 0.521 214 A N 0.195 123.201 122.820 0.310 0.000 1.948 214 A HA -0.222 4.089 4.320 -0.015 0.000 0.220 214 A C 1.754 179.476 177.584 0.230 0.000 1.177 214 A CA 2.319 54.551 52.037 0.325 0.000 0.636 214 A CB -0.321 18.940 19.000 0.435 0.000 0.815 214 A HN 0.331 nan 8.150 nan 0.000 0.449 215 D N -0.639 119.897 120.400 0.228 0.000 2.354 215 D HA 0.071 4.702 4.640 -0.015 0.000 0.209 215 D C 0.172 176.509 176.300 0.062 0.000 1.015 215 D CA 0.219 54.296 54.000 0.130 0.000 0.867 215 D CB 0.053 40.932 40.800 0.133 0.000 0.933 215 D HN 0.262 nan 8.370 nan 0.000 0.520 216 I N 2.810 123.403 120.570 0.038 0.000 2.213 216 I HA 0.087 4.248 4.170 -0.015 0.000 0.295 216 I C 0.251 176.134 176.117 -0.390 0.000 1.172 216 I CA -0.499 60.752 61.300 -0.081 0.000 1.443 216 I CB -0.685 37.288 38.000 -0.044 0.000 1.491 216 I HN -0.275 nan 8.210 nan 0.000 0.652 217 V N 3.135 122.820 119.914 -0.381 0.000 2.760 217 V HA 0.654 4.765 4.120 -0.015 0.000 0.309 217 V C -1.167 174.761 176.094 -0.277 0.000 1.077 217 V CA -0.799 61.257 62.300 -0.407 0.000 0.910 217 V CB 2.021 33.812 31.823 -0.053 0.000 1.008 217 V HN 0.277 nan 8.190 nan 0.000 0.424 218 Y N 1.303 121.627 120.300 0.040 0.000 2.562 218 Y HA 0.725 5.266 4.550 -0.016 0.000 0.343 218 Y C 0.655 176.608 175.900 0.089 0.000 1.025 218 Y CA -0.987 57.142 58.100 0.049 0.000 1.082 218 Y CB 1.230 39.695 38.460 0.008 0.000 1.264 218 Y HN 0.807 nan 8.280 nan 0.000 0.478 219 D N 0.316 120.872 120.400 0.261 0.000 3.090 219 D HA -0.150 4.481 4.640 -0.015 0.000 0.215 219 D C 1.116 177.525 176.300 0.182 0.000 1.140 219 D CA 1.787 55.900 54.000 0.188 0.000 0.937 219 D CB -1.322 39.589 40.800 0.186 0.000 1.108 219 D HN 1.159 nan 8.370 nan 0.000 0.420 220 G N -0.799 108.107 108.800 0.177 0.000 2.132 220 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.234 220 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.234 220 G C -0.029 174.977 174.900 0.176 0.000 0.989 220 G CA 0.314 45.498 45.100 0.139 0.000 0.676 220 G HN 0.362 nan 8.290 nan 0.000 0.522 221 W N 1.572 122.887 121.300 0.024 0.000 2.381 221 W HA 0.714 5.365 4.660 -0.015 0.000 0.329 221 W C -0.136 176.385 176.519 0.005 0.000 1.157 221 W CA -0.696 56.657 57.345 0.013 0.000 1.240 221 W CB 0.812 30.280 29.460 0.013 0.000 1.199 221 W HN 0.075 nan 8.180 nan 0.000 0.579 222 K N 3.460 124.036 120.400 0.294 0.000 2.207 222 K HA 0.630 4.940 4.320 -0.015 0.000 0.255 222 K C -0.454 176.440 176.600 0.489 0.000 0.941 222 K CA -0.812 55.645 56.287 0.284 0.000 0.825 222 K CB 1.874 34.413 32.500 0.065 0.000 1.119 222 K HN 0.401 nan 8.250 nan 0.000 0.430 223 A N 3.887 126.949 122.820 0.403 0.000 2.320 223 A HA 0.387 4.698 4.320 -0.015 0.000 0.287 223 A C -2.178 175.666 177.584 0.433 0.000 1.181 223 A CA -1.340 50.954 52.037 0.430 0.000 0.831 223 A CB -0.199 19.011 19.000 0.349 0.000 1.102 223 A HN 0.417 nan 8.150 nan 0.000 0.513 224 P HA 0.247 nan 4.420 nan 0.000 0.284 224 P C -0.180 177.222 177.300 0.170 0.000 1.253 224 P CA -0.180 63.127 63.100 0.344 0.000 0.800 224 P CB 1.541 33.481 31.700 0.401 0.000 0.961 225 S N 1.951 117.455 115.700 -0.326 0.000 2.616 225 S HA 0.246 4.707 4.470 -0.015 0.000 0.277 225 S C 1.241 175.541 174.600 -0.500 0.000 1.234 225 S CA -0.837 57.083 58.200 -0.467 0.000 1.028 225 S CB 0.240 62.939 63.200 -0.835 0.000 0.988 225 S HN 0.494 nan 8.310 nan 0.000 0.522 226 I N 3.154 123.286 120.570 -0.731 0.000 2.676 226 I HA -0.058 4.103 4.170 -0.015 0.000 0.259 226 I C 1.296 177.229 176.117 -0.305 0.000 1.194 226 I CA 0.828 61.620 61.300 -0.846 0.000 1.473 226 I CB -0.014 37.487 38.000 -0.831 0.000 1.096 226 I HN 0.658 nan 8.210 nan 0.000 0.443 227 M N -0.188 119.309 119.600 -0.172 0.000 2.686 227 M HA -0.093 4.378 4.480 -0.015 0.000 0.246 227 M C 1.633 177.917 176.300 -0.027 0.000 1.096 227 M CA 1.080 56.332 55.300 -0.080 0.000 1.076 227 M CB -0.864 31.690 32.600 -0.077 0.000 1.504 227 M HN 0.392 nan 8.290 nan 0.000 0.524 228 Q N -0.326 119.454 119.800 -0.033 0.000 2.389 228 Q HA 0.079 4.410 4.340 -0.015 0.000 0.204 228 Q C 0.384 176.404 176.000 0.033 0.000 0.944 228 Q CA 0.191 56.013 55.803 0.032 0.000 0.908 228 Q CB 0.467 29.241 28.738 0.059 0.000 1.002 228 Q HN 0.247 nan 8.270 nan 0.000 0.493 229 V N 3.405 123.329 119.914 0.016 0.000 2.572 229 V HA 0.074 4.185 4.120 -0.015 0.000 0.291 229 V C -2.129 173.975 176.094 0.015 0.000 1.039 229 V CA -1.382 60.936 62.300 0.030 0.000 1.055 229 V CB 0.457 32.306 31.823 0.044 0.000 0.969 229 V HN 0.088 nan 8.190 nan 0.000 0.482 230 P HA 0.230 nan 4.420 nan 0.000 0.267 230 P C 0.844 178.146 177.300 0.005 0.000 1.209 230 P CA 0.994 64.100 63.100 0.010 0.000 0.763 230 P CB 0.576 32.282 31.700 0.010 0.000 0.816 231 G N 3.261 112.060 108.800 -0.001 0.000 2.153 231 G HA2 -0.331 3.620 3.960 -0.015 0.000 0.252 231 G HA3 -0.331 3.620 3.960 -0.015 0.000 0.252 231 G C 1.162 176.060 174.900 -0.004 0.000 0.994 231 G CA 0.361 45.459 45.100 -0.003 0.000 0.698 231 G HN 0.658 nan 8.290 nan 0.000 0.521 232 A N -0.088 122.728 122.820 -0.008 0.000 1.978 232 A HA -0.010 4.300 4.320 -0.015 0.000 0.220 232 A C 2.235 179.809 177.584 -0.018 0.000 1.170 232 A CA 2.206 54.236 52.037 -0.011 0.000 0.636 232 A CB -0.381 18.598 19.000 -0.034 0.000 0.810 232 A HN 0.565 nan 8.150 nan 0.000 0.448 233 K N -0.227 120.156 120.400 -0.027 0.000 2.147 233 K HA -0.146 4.165 4.320 -0.015 0.000 0.205 233 K C 0.968 177.557 176.600 -0.020 0.000 1.049 233 K CA 1.305 57.571 56.287 -0.035 0.000 0.936 233 K CB -0.254 32.219 32.500 -0.045 0.000 0.722 233 K HN 0.466 nan 8.250 nan 0.000 0.446 234 D N 0.233 120.627 120.400 -0.010 0.000 2.351 234 D HA -0.124 4.507 4.640 -0.015 0.000 0.216 234 D C 1.250 177.554 176.300 0.007 0.000 0.968 234 D CA 0.972 54.970 54.000 -0.002 0.000 0.899 234 D CB 0.163 40.962 40.800 0.000 0.000 0.907 234 D HN 0.170 nan 8.370 nan 0.000 0.514 235 I N -1.598 118.979 120.570 0.011 0.000 4.620 235 I HA 0.272 4.433 4.170 -0.015 0.000 0.347 235 I C -0.640 175.498 176.117 0.035 0.000 1.302 235 I CA -0.003 61.314 61.300 0.027 0.000 1.277 235 I CB 0.852 38.873 38.000 0.036 0.000 1.566 235 I HN -0.138 nan 8.210 nan 0.000 0.547 236 A N 0.326 123.158 122.820 0.020 0.000 2.454 236 A HA 0.868 5.178 4.320 -0.015 0.000 0.302 236 A C -1.169 176.415 177.584 0.000 0.000 1.079 236 A CA -0.216 51.838 52.037 0.027 0.000 0.731 236 A CB 1.658 20.671 19.000 0.022 0.000 1.299 236 A HN 0.337 nan 8.150 nan 0.000 0.413 237 V N -1.500 118.421 119.914 0.011 0.000 3.040 237 V HA 0.893 5.004 4.120 -0.015 0.000 0.312 237 V C -0.705 175.377 176.094 -0.021 0.000 1.115 237 V CA -0.640 61.624 62.300 -0.060 0.000 0.998 237 V CB 1.761 33.504 31.823 -0.134 0.000 1.042 237 V HN 1.017 nan 8.190 nan 0.000 0.433 238 E N 1.526 121.677 120.200 -0.082 0.000 2.241 238 E HA 0.575 4.916 4.350 -0.015 0.000 0.263 238 E C -1.983 174.613 176.600 -0.007 0.000 0.882 238 E CA -0.604 55.842 56.400 0.077 0.000 0.769 238 E CB 1.792 31.614 29.700 0.202 0.000 1.185 238 E HN 0.669 nan 8.360 nan 0.000 0.415 239 F N 3.857 123.869 119.950 0.103 0.000 2.404 239 F HA 0.477 4.995 4.527 -0.014 0.000 0.339 239 F C -0.322 175.479 175.800 0.002 0.000 1.105 239 F CA -0.585 57.435 58.000 0.033 0.000 1.087 239 F CB 0.960 39.952 39.000 -0.013 0.000 1.143 239 F HN 0.381 nan 8.300 nan 0.000 0.491 240 F N 2.346 122.160 119.950 -0.228 0.000 2.556 240 F HA 0.544 5.063 4.527 -0.013 0.000 0.314 240 F C -0.480 174.988 175.800 -0.553 0.000 1.106 240 F CA -0.508 57.219 58.000 -0.455 0.000 0.911 240 F CB 1.767 40.278 39.000 -0.815 0.000 1.190 240 F HN 0.376 nan 8.300 nan 0.000 0.448 241 T N 5.409 119.238 114.554 -1.208 0.000 2.885 241 T HA 0.421 4.762 4.350 -0.015 0.000 0.285 241 T C 0.403 174.485 174.700 -1.029 0.000 1.019 241 T CA -0.493 61.107 62.100 -0.834 0.000 1.010 241 T CB 1.264 69.860 68.868 -0.452 0.000 1.022 241 T HN 0.610 nan 8.240 nan 0.000 0.466 242 L N 3.477 124.462 121.223 -0.397 0.000 2.599 242 L HA 0.179 4.510 4.340 -0.015 0.000 0.230 242 L C 2.601 179.483 176.870 0.020 0.000 1.141 242 L CA 0.835 55.658 54.840 -0.028 0.000 0.877 242 L CB -0.530 41.586 42.059 0.095 0.000 1.009 242 L HN 0.629 nan 8.230 nan 0.000 0.447 243 S N -0.298 115.332 115.700 -0.117 0.000 2.353 243 S HA -0.154 4.307 4.470 -0.015 0.000 0.222 243 S C 1.956 176.547 174.600 -0.015 0.000 1.035 243 S CA 1.285 59.462 58.200 -0.038 0.000 1.025 243 S CB -0.044 63.110 63.200 -0.076 0.000 0.902 243 S HN 0.354 nan 8.310 nan 0.000 0.440 244 K N 1.369 121.703 120.400 -0.110 0.000 2.098 244 K HA 0.253 4.563 4.320 -0.015 0.000 0.203 244 K C 2.313 178.920 176.600 0.012 0.000 1.051 244 K CA 0.673 56.928 56.287 -0.054 0.000 0.957 244 K CB -0.941 31.437 32.500 -0.203 0.000 0.738 244 K HN 0.204 nan 8.250 nan 0.000 0.447 245 S N 0.543 116.219 115.700 -0.040 0.000 2.399 245 S HA -0.091 4.370 4.470 -0.015 0.000 0.231 245 S C 0.954 175.340 174.600 -0.358 0.000 1.022 245 S CA 1.098 59.204 58.200 -0.156 0.000 0.983 245 S CB -0.176 62.949 63.200 -0.125 0.000 0.803 245 S HN 0.327 nan 8.310 nan 0.000 0.480 246 Y N 0.534 120.895 120.300 0.102 0.000 2.682 246 Y HA 0.380 4.920 4.550 -0.016 0.000 0.251 246 Y C 0.372 176.306 175.900 0.057 0.000 1.172 246 Y CA -0.908 57.241 58.100 0.081 0.000 1.186 246 Y CB -0.153 38.349 38.460 0.069 0.000 1.216 246 Y HN -0.008 nan 8.280 nan 0.000 0.540 247 N N 0.811 119.603 118.700 0.154 0.000 2.738 247 N HA -0.156 4.575 4.740 -0.015 0.000 0.249 247 N C -0.953 174.641 175.510 0.141 0.000 1.047 247 N CA 0.679 53.804 53.050 0.125 0.000 0.707 247 N CB -0.755 37.789 38.487 0.095 0.000 0.937 247 N HN 0.245 nan 8.380 nan 0.000 0.545 248 M N 0.101 119.792 119.600 0.152 0.000 2.193 248 M HA 0.345 4.816 4.480 -0.015 0.000 0.342 248 M C 0.694 177.095 176.300 0.168 0.000 1.413 248 M CA -0.240 55.173 55.300 0.188 0.000 1.191 248 M CB 0.346 33.057 32.600 0.185 0.000 1.633 248 M HN 0.216 nan 8.290 nan 0.000 0.458 249 A N 2.435 125.363 122.820 0.179 0.000 2.271 249 A HA 0.662 4.972 4.320 -0.015 0.000 0.317 249 A C 1.079 178.654 177.584 -0.016 0.000 1.245 249 A CA 0.104 52.190 52.037 0.081 0.000 0.857 249 A CB 0.437 19.473 19.000 0.060 0.000 1.175 249 A HN 1.154 nan 8.150 nan 0.000 0.512 250 G N 0.865 109.595 108.800 -0.118 0.000 2.153 250 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.252 250 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.252 250 G C -0.289 174.237 174.900 -0.623 0.000 0.994 250 G CA 0.640 45.526 45.100 -0.357 0.000 0.698 250 G HN 0.840 nan 8.290 nan 0.000 0.521 251 W N -0.883 120.425 121.300 0.013 0.000 3.129 251 W HA 0.734 5.391 4.660 -0.005 0.000 0.333 251 W C 0.042 176.570 176.519 0.015 0.000 1.141 251 W CA -1.247 56.112 57.345 0.023 0.000 1.224 251 W CB 1.451 30.932 29.460 0.035 0.000 1.393 251 W HN -0.050 nan 8.180 nan 0.000 0.499 252 R N 3.997 124.684 120.500 0.312 0.000 2.451 252 R HA 0.685 5.016 4.340 -0.015 0.000 0.307 252 R C -1.407 174.985 176.300 0.153 0.000 0.965 252 R CA -0.969 55.229 56.100 0.164 0.000 0.865 252 R CB 2.253 32.611 30.300 0.097 0.000 1.174 252 R HN 0.767 nan 8.270 nan 0.000 0.455 253 I N 0.484 121.110 120.570 0.094 0.000 2.787 253 I HA 0.660 4.821 4.170 -0.015 0.000 0.294 253 I C -0.837 175.293 176.117 0.022 0.000 1.365 253 I CA -0.331 61.017 61.300 0.080 0.000 1.029 253 I CB 2.408 40.457 38.000 0.080 0.000 1.313 253 I HN 0.710 nan 8.210 nan 0.000 0.431 254 G N 4.649 113.480 108.800 0.052 0.000 2.604 254 G HA2 0.651 4.602 3.960 -0.015 0.000 0.242 254 G HA3 0.651 4.602 3.960 -0.015 0.000 0.242 254 G C -1.759 173.243 174.900 0.171 0.000 1.208 254 G CA -0.203 44.877 45.100 -0.033 0.000 0.912 254 G HN 0.802 nan 8.290 nan 0.000 0.502 255 F N -2.274 117.748 119.950 0.120 0.000 2.741 255 F HA 0.839 5.357 4.527 -0.015 0.000 0.313 255 F C -0.853 174.999 175.800 0.088 0.000 1.153 255 F CA -1.421 56.636 58.000 0.095 0.000 0.931 255 F CB 2.057 41.084 39.000 0.045 0.000 1.335 255 F HN 0.623 nan 8.300 nan 0.000 0.460 256 M N 3.323 123.030 119.600 0.178 0.000 2.395 256 M HA 0.786 5.257 4.480 -0.015 0.000 0.307 256 M C -1.622 174.659 176.300 -0.032 0.000 1.091 256 M CA -0.853 54.321 55.300 -0.211 0.000 0.919 256 M CB 2.151 34.327 32.600 -0.706 0.000 1.662 256 M HN 0.877 nan 8.290 nan 0.000 0.440 257 V N 1.309 121.184 119.914 -0.065 0.000 3.158 257 V HA 1.106 5.217 4.120 -0.015 0.000 0.311 257 V C -0.023 175.972 176.094 -0.165 0.000 1.181 257 V CA 0.371 62.601 62.300 -0.117 0.000 1.054 257 V CB 1.044 32.736 31.823 -0.219 0.000 1.085 257 V HN 1.147 nan 8.190 nan 0.000 0.446 258 G N 0.770 109.473 108.800 -0.162 0.000 2.541 258 G HA2 -0.169 3.782 3.960 -0.015 0.000 0.208 258 G HA3 -0.169 3.782 3.960 -0.015 0.000 0.208 258 G C -0.115 174.732 174.900 -0.089 0.000 1.191 258 G CA 0.006 45.026 45.100 -0.133 0.000 1.217 258 G HN 1.315 nan 8.290 nan 0.000 0.566 259 N N 3.023 121.685 118.700 -0.063 0.000 2.315 259 N HA 0.074 4.805 4.740 -0.015 0.000 0.270 259 N C -0.752 174.737 175.510 -0.036 0.000 1.329 259 N CA 0.061 53.088 53.050 -0.039 0.000 0.860 259 N CB 1.295 39.771 38.487 -0.018 0.000 1.095 259 N HN 0.192 nan 8.380 nan 0.000 0.487 260 P HA -0.063 nan 4.420 nan 0.000 0.221 260 P C 0.443 177.734 177.300 -0.015 0.000 1.150 260 P CA 1.162 64.246 63.100 -0.028 0.000 0.800 260 P CB 0.444 32.129 31.700 -0.025 0.000 0.787 261 E N -0.376 119.819 120.200 -0.007 0.000 2.112 261 E HA -0.002 4.339 4.350 -0.015 0.000 0.190 261 E C 2.140 178.746 176.600 0.009 0.000 0.979 261 E CA 0.661 57.063 56.400 0.003 0.000 0.814 261 E CB -0.823 28.882 29.700 0.008 0.000 0.762 261 E HN 0.200 nan 8.360 nan 0.000 0.460 262 L N -0.182 121.045 121.223 0.007 0.000 2.072 262 L HA -0.118 4.213 4.340 -0.015 0.000 0.205 262 L C 2.184 179.061 176.870 0.011 0.000 1.079 262 L CA 0.575 55.425 54.840 0.017 0.000 0.752 262 L CB -0.358 41.710 42.059 0.015 0.000 0.906 262 L HN 0.074 nan 8.230 nan 0.000 0.436 263 V N -0.637 119.268 119.914 -0.013 0.000 2.332 263 V HA -0.302 3.809 4.120 -0.015 0.000 0.248 263 V C 2.583 178.678 176.094 0.002 0.000 1.055 263 V CA 2.123 64.412 62.300 -0.017 0.000 1.038 263 V CB -0.327 31.475 31.823 -0.035 0.000 0.651 263 V HN 0.383 nan 8.190 nan 0.000 0.450 264 S N -0.284 115.417 115.700 0.001 0.000 2.387 264 S HA -0.065 4.396 4.470 -0.015 0.000 0.226 264 S C 2.152 176.761 174.600 0.015 0.000 1.026 264 S CA 1.181 59.383 58.200 0.004 0.000 0.972 264 S CB -0.316 62.885 63.200 0.002 0.000 0.814 264 S HN 0.653 nan 8.310 nan 0.000 0.477 265 A N 1.151 123.987 122.820 0.028 0.000 1.930 265 A HA 0.025 4.336 4.320 -0.015 0.000 0.217 265 A C 2.044 179.663 177.584 0.058 0.000 1.175 265 A CA 1.007 53.071 52.037 0.045 0.000 0.627 265 A CB -0.542 18.489 19.000 0.053 0.000 0.815 265 A HN 0.420 nan 8.150 nan 0.000 0.443 266 L N -0.279 120.982 121.223 0.063 0.000 2.093 266 L HA 0.016 4.347 4.340 -0.015 0.000 0.208 266 L C 2.606 179.503 176.870 0.046 0.000 1.085 266 L CA 1.932 56.823 54.840 0.085 0.000 0.755 266 L CB -0.829 41.299 42.059 0.115 0.000 0.904 266 L HN 0.332 nan 8.230 nan 0.000 0.435 267 A N -0.278 122.554 122.820 0.020 0.000 1.877 267 A HA -0.215 4.096 4.320 -0.015 0.000 0.216 267 A C 2.427 179.978 177.584 -0.057 0.000 1.186 267 A CA 1.782 53.812 52.037 -0.011 0.000 0.620 267 A CB -0.530 18.461 19.000 -0.015 0.000 0.822 267 A HN 0.479 nan 8.150 nan 0.000 0.443 268 R N -1.240 119.233 120.500 -0.045 0.000 2.081 268 R HA -0.111 4.220 4.340 -0.015 0.000 0.235 268 R C 2.064 178.314 176.300 -0.082 0.000 1.131 268 R CA 1.531 57.578 56.100 -0.088 0.000 0.960 268 R CB -0.572 29.731 30.300 0.005 0.000 0.856 268 R HN 0.540 nan 8.270 nan 0.000 0.436 269 I N 1.586 122.181 120.570 0.042 0.000 2.226 269 I HA -0.251 3.910 4.170 -0.015 0.000 0.245 269 I C 1.871 178.025 176.117 0.063 0.000 1.100 269 I CA 1.661 63.041 61.300 0.132 0.000 1.374 269 I CB -0.014 38.062 38.000 0.127 0.000 1.057 269 I HN -0.002 nan 8.210 nan 0.000 0.413 270 K N -0.096 120.266 120.400 -0.063 0.000 2.147 270 K HA -0.136 4.175 4.320 -0.015 0.000 0.205 270 K C 2.164 178.689 176.600 -0.125 0.000 1.049 270 K CA 1.523 57.742 56.287 -0.115 0.000 0.936 270 K CB -0.239 32.224 32.500 -0.061 0.000 0.722 270 K HN 0.522 nan 8.250 nan 0.000 0.446 271 S N -0.114 115.443 115.700 -0.239 0.000 2.453 271 S HA -0.121 4.340 4.470 -0.015 0.000 0.231 271 S C 1.418 175.779 174.600 -0.398 0.000 1.005 271 S CA 0.633 58.630 58.200 -0.339 0.000 0.949 271 S CB -0.292 62.645 63.200 -0.438 0.000 0.774 271 S HN 0.258 nan 8.310 nan 0.000 0.510 272 Y N 0.501 120.708 120.300 -0.155 0.000 2.466 272 Y HA 0.361 4.901 4.550 -0.017 0.000 0.272 272 Y C 2.260 177.915 175.900 -0.409 0.000 1.169 272 Y CA -0.257 57.687 58.100 -0.260 0.000 1.285 272 Y CB -0.286 38.014 38.460 -0.266 0.000 1.078 272 Y HN 0.434 nan 8.280 nan 0.000 0.523 273 H N -1.261 117.743 119.070 -0.110 0.000 2.521 273 H HA 0.166 4.710 4.556 -0.019 0.000 0.267 273 H C -0.066 175.159 175.328 -0.171 0.000 0.963 273 H CA 1.046 57.018 56.048 -0.127 0.000 1.175 273 H CB 0.734 30.378 29.762 -0.196 0.000 1.450 273 H HN 0.391 nan 8.280 nan 0.000 0.472 274 D N -1.629 118.717 120.400 -0.090 0.000 2.614 274 D HA 0.117 4.748 4.640 -0.015 0.000 0.264 274 D C -0.866 175.280 176.300 -0.257 0.000 1.092 274 D CA -0.803 53.128 54.000 -0.114 0.000 1.071 274 D CB 0.383 41.222 40.800 0.065 0.000 1.443 274 D HN -0.100 nan 8.370 nan 0.000 0.528 275 Y N -0.230 120.135 120.300 0.108 0.000 2.751 275 Y HA 0.579 5.118 4.550 -0.019 0.000 0.289 275 Y C 0.990 176.979 175.900 0.148 0.000 1.110 275 Y CA 0.204 58.370 58.100 0.109 0.000 1.251 275 Y CB 0.758 39.301 38.460 0.139 0.000 1.178 275 Y HN 0.898 nan 8.280 nan 0.000 0.540 276 G N -0.185 108.746 108.800 0.218 0.000 2.631 276 G HA2 -0.176 3.775 3.960 -0.015 0.000 0.504 276 G HA3 -0.176 3.775 3.960 -0.015 0.000 0.504 276 G C -0.526 174.502 174.900 0.212 0.000 1.306 276 G CA -0.838 44.376 45.100 0.191 0.000 0.897 276 G HN 0.036 nan 8.290 nan 0.000 0.520 277 T N 0.896 115.560 114.554 0.183 0.000 2.889 277 T HA 0.460 4.801 4.350 -0.015 0.000 0.291 277 T C 0.353 175.193 174.700 0.234 0.000 0.995 277 T CA 0.056 62.279 62.100 0.204 0.000 1.092 277 T CB 1.004 69.963 68.868 0.153 0.000 0.954 277 T HN 0.928 nan 8.240 nan 0.000 0.506 278 F N 2.914 122.931 119.950 0.112 0.000 2.548 278 F HA -0.061 4.463 4.527 -0.005 0.000 0.403 278 F C 1.710 177.519 175.800 0.014 0.000 1.004 278 F CA 0.383 58.435 58.000 0.086 0.000 1.177 278 F CB -0.137 38.940 39.000 0.128 0.000 0.974 278 F HN 0.639 nan 8.300 nan 0.000 0.541 279 T N 6.833 121.140 114.554 -0.412 0.000 2.746 279 T HA -0.076 4.265 4.350 -0.015 0.000 0.267 279 T C -0.757 173.674 174.700 -0.449 0.000 1.039 279 T CA 1.971 63.861 62.100 -0.350 0.000 1.142 279 T CB -0.653 68.026 68.868 -0.315 0.000 0.866 279 T HN 0.456 nan 8.240 nan 0.000 0.444 280 P HA 0.021 nan 4.420 nan 0.000 0.220 280 P C 1.461 178.509 177.300 -0.420 0.000 1.148 280 P CA 0.466 63.233 63.100 -0.555 0.000 0.803 280 P CB -0.072 31.234 31.700 -0.658 0.000 0.782 281 L N -0.375 120.607 121.223 -0.402 0.000 2.109 281 L HA -0.105 4.226 4.340 -0.015 0.000 0.207 281 L C 2.184 178.940 176.870 -0.190 0.000 1.086 281 L CA 1.845 56.507 54.840 -0.297 0.000 0.760 281 L CB -1.218 40.752 42.059 -0.148 0.000 0.910 281 L HN -0.075 nan 8.230 nan 0.000 0.437 282 Q N -1.115 118.597 119.800 -0.147 0.000 2.124 282 Q HA -0.160 4.171 4.340 -0.015 0.000 0.202 282 Q C 2.159 178.090 176.000 -0.114 0.000 0.977 282 Q CA 1.854 57.600 55.803 -0.094 0.000 0.850 282 Q CB -0.188 28.510 28.738 -0.066 0.000 0.901 282 Q HN 0.467 nan 8.270 nan 0.000 0.429 283 V N 0.890 120.713 119.914 -0.151 0.000 2.358 283 V HA -0.238 3.873 4.120 -0.015 0.000 0.246 283 V C 2.314 178.330 176.094 -0.129 0.000 1.047 283 V CA 1.678 63.899 62.300 -0.132 0.000 1.035 283 V CB -0.963 30.771 31.823 -0.147 0.000 0.658 283 V HN 0.349 nan 8.190 nan 0.000 0.452 284 A N 0.234 122.950 122.820 -0.173 0.000 1.940 284 A HA -0.161 4.150 4.320 -0.015 0.000 0.219 284 A C 2.416 179.896 177.584 -0.174 0.000 1.176 284 A CA 2.139 54.066 52.037 -0.184 0.000 0.631 284 A CB -0.751 18.089 19.000 -0.267 0.000 0.814 284 A HN 0.582 nan 8.150 nan 0.000 0.446 285 A N -0.183 122.542 122.820 -0.157 0.000 1.972 285 A HA -0.057 4.254 4.320 -0.015 0.000 0.219 285 A C 2.067 179.583 177.584 -0.113 0.000 1.169 285 A CA 1.418 53.369 52.037 -0.143 0.000 0.635 285 A CB -0.576 18.379 19.000 -0.075 0.000 0.810 285 A HN 0.521 nan 8.150 nan 0.000 0.446 286 I N -0.427 120.094 120.570 -0.080 0.000 2.286 286 I HA -0.260 3.901 4.170 -0.015 0.000 0.248 286 I C 2.828 178.934 176.117 -0.017 0.000 1.115 286 I CA 1.065 62.340 61.300 -0.043 0.000 1.392 286 I CB -0.239 37.739 38.000 -0.036 0.000 1.065 286 I HN 0.365 nan 8.210 nan 0.000 0.418 287 A N 0.462 123.268 122.820 -0.023 0.000 2.016 287 A HA 0.069 4.380 4.320 -0.015 0.000 0.217 287 A C 2.484 180.130 177.584 0.104 0.000 1.162 287 A CA 1.285 53.357 52.037 0.058 0.000 0.662 287 A CB -0.457 18.593 19.000 0.083 0.000 0.812 287 A HN 0.395 nan 8.150 nan 0.000 0.450 288 A N 0.137 122.907 122.820 -0.082 0.000 1.840 288 A HA 0.024 4.335 4.320 -0.015 0.000 0.214 288 A C 2.106 179.631 177.584 -0.099 0.000 1.198 288 A CA 1.392 53.266 52.037 -0.271 0.000 0.608 288 A CB -0.639 17.838 19.000 -0.872 0.000 0.839 288 A HN 0.428 nan 8.150 nan 0.000 0.443 289 L N -0.269 120.913 121.223 -0.069 0.000 2.093 289 L HA -0.075 4.256 4.340 -0.015 0.000 0.208 289 L C 0.930 177.923 176.870 0.206 0.000 1.085 289 L CA 0.599 55.520 54.840 0.135 0.000 0.755 289 L CB -0.489 41.604 42.059 0.056 0.000 0.904 289 L HN 0.438 nan 8.230 nan 0.000 0.435 290 E N -0.346 119.930 120.200 0.127 0.000 2.345 290 E HA 0.396 4.737 4.350 -0.015 0.000 0.259 290 E C 0.537 177.190 176.600 0.088 0.000 1.117 290 E CA 0.164 56.631 56.400 0.110 0.000 0.913 290 E CB 0.799 30.544 29.700 0.075 0.000 1.057 290 E HN 0.197 nan 8.360 nan 0.000 0.432 291 G N 2.017 110.847 108.800 0.050 0.000 2.645 291 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.246 291 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.246 291 G C -0.436 174.476 174.900 0.020 0.000 1.322 291 G CA -0.129 44.977 45.100 0.009 0.000 0.898 291 G HN 0.693 nan 8.290 nan 0.000 0.573 292 D N 0.639 121.020 120.400 -0.031 0.000 2.531 292 D HA 0.215 4.846 4.640 -0.015 0.000 0.239 292 D C 1.317 177.646 176.300 0.050 0.000 1.144 292 D CA 0.341 54.330 54.000 -0.018 0.000 0.869 292 D CB 0.534 41.293 40.800 -0.069 0.000 1.160 292 D HN 0.337 nan 8.370 nan 0.000 0.484 293 Q N 2.901 122.748 119.800 0.079 0.000 2.189 293 Q HA -0.020 4.311 4.340 -0.015 0.000 0.221 293 Q C 0.991 177.048 176.000 0.095 0.000 0.848 293 Q CA -0.108 55.777 55.803 0.136 0.000 1.007 293 Q CB 0.718 29.529 28.738 0.122 0.000 1.116 293 Q HN 0.543 nan 8.270 nan 0.000 0.481 294 Q N 0.897 120.739 119.800 0.070 0.000 2.170 294 Q HA -0.146 4.185 4.340 -0.015 0.000 0.203 294 Q C 2.026 178.069 176.000 0.072 0.000 0.976 294 Q CA 1.978 57.813 55.803 0.054 0.000 0.858 294 Q CB -0.423 28.337 28.738 0.036 0.000 0.907 294 Q HN 0.567 nan 8.270 nan 0.000 0.433 295 C N -2.598 116.776 119.300 0.123 0.000 2.422 295 C HA 0.049 4.500 4.460 -0.015 0.000 0.279 295 C C 2.301 177.333 174.990 0.069 0.000 1.305 295 C CA 0.388 59.485 59.018 0.133 0.000 1.757 295 C CB -1.197 26.694 27.740 0.253 0.000 1.962 295 C HN 0.301 nan 8.230 nan 0.000 0.499 296 V N 1.326 121.264 119.914 0.041 0.000 2.379 296 V HA -0.111 4.000 4.120 -0.015 0.000 0.245 296 V C 3.051 179.146 176.094 0.001 0.000 1.044 296 V CA 2.019 64.286 62.300 -0.055 0.000 1.036 296 V CB -0.759 30.989 31.823 -0.124 0.000 0.664 296 V HN 0.499 nan 8.190 nan 0.000 0.453 297 R N 0.114 120.629 120.500 0.025 0.000 2.096 297 R HA -0.145 4.186 4.340 -0.015 0.000 0.235 297 R C 2.025 178.346 176.300 0.036 0.000 1.127 297 R CA 1.609 57.730 56.100 0.036 0.000 0.968 297 R CB -0.388 29.932 30.300 0.032 0.000 0.861 297 R HN 0.534 nan 8.270 nan 0.000 0.440 298 D N 0.748 121.162 120.400 0.023 0.000 2.097 298 D HA -0.106 4.524 4.640 -0.015 0.000 0.197 298 D C 1.957 178.243 176.300 -0.024 0.000 0.984 298 D CA 1.042 55.046 54.000 0.006 0.000 0.826 298 D CB -0.156 40.649 40.800 0.008 0.000 0.973 298 D HN 0.178 nan 8.370 nan 0.000 0.460 299 I N 1.382 121.934 120.570 -0.030 0.000 2.163 299 I HA -0.281 3.880 4.170 -0.015 0.000 0.243 299 I C 2.512 178.611 176.117 -0.030 0.000 1.085 299 I CA 1.106 62.350 61.300 -0.093 0.000 1.347 299 I CB -0.207 37.766 38.000 -0.045 0.000 1.044 299 I HN -0.079 nan 8.210 nan 0.000 0.408 300 A N 0.555 123.437 122.820 0.103 0.000 1.883 300 A HA -0.270 4.041 4.320 -0.015 0.000 0.217 300 A C 2.459 180.190 177.584 0.245 0.000 1.186 300 A CA 1.848 54.027 52.037 0.237 0.000 0.624 300 A CB -0.686 18.409 19.000 0.159 0.000 0.822 300 A HN 0.346 nan 8.150 nan 0.000 0.444 301 R N -0.669 119.899 120.500 0.114 0.000 2.081 301 R HA -0.184 4.146 4.340 -0.015 0.000 0.235 301 R C 2.464 178.770 176.300 0.010 0.000 1.131 301 R CA 1.754 57.897 56.100 0.071 0.000 0.960 301 R CB -0.316 30.004 30.300 0.033 0.000 0.856 301 R HN 0.762 nan 8.270 nan 0.000 0.436 302 Q N -0.649 119.114 119.800 -0.062 0.000 2.084 302 Q HA -0.214 4.117 4.340 -0.015 0.000 0.202 302 Q C 1.519 177.437 176.000 -0.135 0.000 0.978 302 Q CA 1.671 57.386 55.803 -0.147 0.000 0.844 302 Q CB -0.086 28.496 28.738 -0.259 0.000 0.898 302 Q HN 0.394 nan 8.270 nan 0.000 0.426 303 Y N 0.573 120.887 120.300 0.023 0.000 2.242 303 Y HA -0.186 4.355 4.550 -0.016 0.000 0.291 303 Y C 2.388 178.138 175.900 -0.249 0.000 1.137 303 Y CA 1.440 59.537 58.100 -0.006 0.000 1.181 303 Y CB -0.539 38.033 38.460 0.186 0.000 0.989 303 Y HN 0.265 nan 8.280 nan 0.000 0.527 304 Q N 0.128 119.834 119.800 -0.156 0.000 2.124 304 Q HA -0.255 4.075 4.340 -0.015 0.000 0.202 304 Q C 1.848 177.664 176.000 -0.306 0.000 0.977 304 Q CA 1.900 57.373 55.803 -0.550 0.000 0.850 304 Q CB -0.003 28.623 28.738 -0.187 0.000 0.901 304 Q HN 0.585 nan 8.270 nan 0.000 0.429 305 Q N -0.671 119.038 119.800 -0.151 0.000 2.163 305 Q HA -0.044 4.287 4.340 -0.015 0.000 0.198 305 Q C 2.065 178.003 176.000 -0.104 0.000 0.954 305 Q CA 0.692 56.429 55.803 -0.109 0.000 0.851 305 Q CB 0.107 28.803 28.738 -0.069 0.000 0.928 305 Q HN 0.269 nan 8.270 nan 0.000 0.459 306 R N 0.612 121.060 120.500 -0.086 0.000 2.096 306 R HA -0.110 4.221 4.340 -0.015 0.000 0.235 306 R C 2.360 178.597 176.300 -0.105 0.000 1.127 306 R CA 1.216 57.279 56.100 -0.062 0.000 0.968 306 R CB -0.254 30.049 30.300 0.006 0.000 0.861 306 R HN 0.162 nan 8.270 nan 0.000 0.440 307 R N 1.139 121.535 120.500 -0.173 0.000 2.080 307 R HA -0.175 4.156 4.340 -0.015 0.000 0.236 307 R C 1.237 177.423 176.300 -0.189 0.000 1.137 307 R CA 2.185 58.151 56.100 -0.223 0.000 0.943 307 R CB -0.231 29.828 30.300 -0.401 0.000 0.846 307 R HN 0.118 nan 8.270 nan 0.000 0.431 308 D N 0.026 120.317 120.400 -0.181 0.000 2.123 308 D HA -0.133 4.498 4.640 -0.015 0.000 0.196 308 D C 1.954 178.189 176.300 -0.108 0.000 0.992 308 D CA 1.144 55.065 54.000 -0.132 0.000 0.833 308 D CB -0.165 40.569 40.800 -0.110 0.000 0.954 308 D HN 0.111 nan 8.370 nan 0.000 0.455 309 V N 0.671 120.524 119.914 -0.101 0.000 2.358 309 V HA -0.184 3.927 4.120 -0.015 0.000 0.246 309 V C 2.359 178.387 176.094 -0.111 0.000 1.047 309 V CA 0.945 63.193 62.300 -0.086 0.000 1.035 309 V CB -0.324 31.459 31.823 -0.067 0.000 0.658 309 V HN 0.135 nan 8.190 nan 0.000 0.452 310 L N -0.267 120.869 121.223 -0.144 0.000 2.005 310 L HA -0.092 4.239 4.340 -0.015 0.000 0.207 310 L C 2.378 179.095 176.870 -0.254 0.000 1.072 310 L CA 1.897 56.609 54.840 -0.214 0.000 0.744 310 L CB -0.572 41.329 42.059 -0.264 0.000 0.895 310 L HN 0.109 nan 8.230 nan 0.000 0.433 311 V N 0.056 119.835 119.914 -0.225 0.000 2.261 311 V HA -0.276 3.835 4.120 -0.015 0.000 0.246 311 V C 2.694 178.703 176.094 -0.141 0.000 1.047 311 V CA 1.803 63.979 62.300 -0.207 0.000 1.015 311 V CB -0.735 30.992 31.823 -0.161 0.000 0.642 311 V HN 0.424 nan 8.190 nan 0.000 0.446 312 K N 0.465 120.803 120.400 -0.104 0.000 2.103 312 K HA -0.127 4.184 4.320 -0.015 0.000 0.207 312 K C 2.195 178.765 176.600 -0.050 0.000 1.048 312 K CA 1.632 57.881 56.287 -0.063 0.000 0.930 312 K CB -0.992 31.477 32.500 -0.052 0.000 0.716 312 K HN 0.561 nan 8.250 nan 0.000 0.444 313 G N 1.555 110.312 108.800 -0.071 0.000 2.394 313 G HA2 -0.169 3.782 3.960 -0.015 0.000 0.214 313 G HA3 -0.169 3.782 3.960 -0.015 0.000 0.214 313 G C 1.733 176.613 174.900 -0.033 0.000 1.176 313 G CA 0.300 45.370 45.100 -0.050 0.000 0.786 313 G HN 0.120 nan 8.290 nan 0.000 0.533 314 L N -0.153 121.013 121.223 -0.096 0.000 2.013 314 L HA -0.124 4.207 4.340 -0.015 0.000 0.212 314 L C 3.161 180.081 176.870 0.083 0.000 1.073 314 L CA 1.314 56.125 54.840 -0.048 0.000 0.753 314 L CB -0.375 41.496 42.059 -0.313 0.000 0.890 314 L HN 0.150 nan 8.230 nan 0.000 0.432 315 R N 0.246 120.758 120.500 0.020 0.000 2.096 315 R HA -0.188 4.143 4.340 -0.015 0.000 0.235 315 R C 2.204 178.557 176.300 0.089 0.000 1.127 315 R CA 1.670 57.809 56.100 0.065 0.000 0.968 315 R CB -0.245 30.067 30.300 0.020 0.000 0.861 315 R HN 0.590 nan 8.270 nan 0.000 0.440 316 E N 0.196 120.435 120.200 0.065 0.000 2.274 316 E HA -0.080 4.261 4.350 -0.015 0.000 0.194 316 E C 1.559 178.228 176.600 0.114 0.000 0.996 316 E CA 1.070 57.512 56.400 0.070 0.000 0.840 316 E CB -0.039 29.686 29.700 0.041 0.000 0.772 316 E HN 0.272 nan 8.360 nan 0.000 0.491 317 A N 0.888 123.810 122.820 0.169 0.000 2.208 317 A HA 0.369 4.680 4.320 -0.015 0.000 0.209 317 A C 1.961 179.769 177.584 0.374 0.000 1.161 317 A CA 0.649 52.852 52.037 0.277 0.000 0.782 317 A CB -0.400 18.780 19.000 0.300 0.000 0.816 317 A HN 0.516 nan 8.150 nan 0.000 0.477 318 G N -3.114 105.854 108.800 0.280 0.000 2.176 318 G HA2 -0.230 3.720 3.960 -0.015 0.000 0.232 318 G HA3 -0.230 3.720 3.960 -0.015 0.000 0.232 318 G C -0.186 174.865 174.900 0.251 0.000 0.986 318 G CA 0.086 45.306 45.100 0.199 0.000 0.643 318 G HN 0.637 nan 8.290 nan 0.000 0.522 319 W N 3.143 124.559 121.300 0.193 0.000 2.360 319 W HA 0.727 5.377 4.660 -0.016 0.000 0.344 319 W C 0.149 176.714 176.519 0.077 0.000 1.025 319 W CA -1.710 55.735 57.345 0.167 0.000 1.480 319 W CB -0.050 29.618 29.460 0.347 0.000 1.350 319 W HN 0.038 nan 8.180 nan 0.000 0.382 320 M N 7.946 127.770 119.600 0.373 0.000 3.442 320 M HA 0.019 4.490 4.480 -0.015 0.000 0.232 320 M C 0.293 176.680 176.300 0.145 0.000 1.508 320 M CA -0.377 55.034 55.300 0.185 0.000 1.647 320 M CB -1.665 31.008 32.600 0.121 0.000 1.126 320 M HN 0.160 nan 8.290 nan 0.000 0.557 321 V N -0.558 119.364 119.914 0.013 0.000 2.924 321 V HA 0.308 4.419 4.120 -0.015 0.000 0.305 321 V C 0.728 176.802 176.094 -0.034 0.000 1.073 321 V CA -0.723 61.523 62.300 -0.090 0.000 1.098 321 V CB 0.874 32.477 31.823 -0.366 0.000 1.000 321 V HN 0.464 nan 8.190 nan 0.000 0.484 322 E N 2.305 122.510 120.200 0.008 0.000 2.331 322 E HA 0.216 4.556 4.350 -0.015 0.000 0.272 322 E C -0.504 176.097 176.600 0.002 0.000 1.036 322 E CA -0.248 56.172 56.400 0.033 0.000 0.864 322 E CB 1.063 30.819 29.700 0.093 0.000 1.035 322 E HN 0.814 nan 8.360 nan 0.000 0.408 323 N N 3.838 122.536 118.700 -0.003 0.000 2.411 323 N HA 0.131 4.862 4.740 -0.015 0.000 0.259 323 N C -2.355 173.155 175.510 -0.000 0.000 1.103 323 N CA -1.227 51.812 53.050 -0.019 0.000 0.954 323 N CB 0.486 38.962 38.487 -0.019 0.000 1.085 323 N HN 0.110 nan 8.380 nan 0.000 0.485 324 P HA 0.110 nan 4.420 nan 0.000 0.271 324 P C -0.366 176.969 177.300 0.059 0.000 1.216 324 P CA -0.053 63.062 63.100 0.024 0.000 0.771 324 P CB 1.078 32.811 31.700 0.054 0.000 0.864 325 K N 0.995 121.361 120.400 -0.056 0.000 2.418 325 K HA 0.341 4.652 4.320 -0.015 0.000 0.195 325 K C 0.815 177.275 176.600 -0.234 0.000 1.035 325 K CA 0.377 56.590 56.287 -0.124 0.000 1.003 325 K CB 0.339 32.573 32.500 -0.444 0.000 0.793 325 K HN 0.622 nan 8.250 nan 0.000 0.494 326 A N 0.682 123.336 122.820 -0.276 0.000 2.540 326 A HA 0.526 4.837 4.320 -0.015 0.000 0.291 326 A C -0.827 176.535 177.584 -0.371 0.000 1.083 326 A CA -0.042 51.671 52.037 -0.540 0.000 0.650 326 A CB 0.869 19.597 19.000 -0.453 0.000 1.292 326 A HN 0.306 nan 8.150 nan 0.000 0.435 327 S N -1.410 114.021 115.700 -0.449 0.000 3.976 327 S HA -0.126 4.335 4.470 -0.015 0.000 0.652 327 S C 0.275 174.560 174.600 -0.525 0.000 1.522 327 S CA 0.953 58.820 58.200 -0.555 0.000 1.667 327 S CB -1.557 61.233 63.200 -0.683 0.000 0.332 327 S HN 1.789 nan 8.310 nan 0.000 1.594 328 M N 0.558 119.560 119.600 -0.997 0.000 2.551 328 M HA 0.305 4.775 4.480 -0.015 0.000 0.252 328 M C -0.946 174.832 176.300 -0.869 0.000 1.219 328 M CA 0.098 54.793 55.300 -1.009 0.000 0.978 328 M CB -0.411 31.452 32.600 -1.229 0.000 1.533 328 M HN 0.512 nan 8.290 nan 0.000 0.474 329 Y N -0.420 119.769 120.300 -0.184 0.000 2.409 329 Y HA 0.546 5.086 4.550 -0.016 0.000 0.343 329 Y C -0.193 175.697 175.900 -0.015 0.000 0.973 329 Y CA -1.602 56.438 58.100 -0.099 0.000 1.064 329 Y CB 1.275 39.621 38.460 -0.190 0.000 1.207 329 Y HN -0.275 nan 8.280 nan 0.000 0.452 330 V N 3.196 123.240 119.914 0.217 0.000 2.370 330 V HA 0.160 4.271 4.120 -0.015 0.000 0.283 330 V C -0.779 175.504 176.094 0.315 0.000 1.023 330 V CA -0.957 61.431 62.300 0.146 0.000 0.857 330 V CB 1.195 32.976 31.823 -0.071 0.000 0.985 330 V HN 0.865 nan 8.190 nan 0.000 0.443 331 W N 6.471 127.812 121.300 0.069 0.000 2.278 331 W HA 0.716 5.366 4.660 -0.016 0.000 0.317 331 W C -0.421 176.243 176.519 0.241 0.000 1.030 331 W CA -0.863 56.548 57.345 0.111 0.000 1.334 331 W CB 1.350 30.798 29.460 -0.021 0.000 1.215 331 W HN 0.623 nan 8.180 nan 0.000 0.405 332 A N 6.036 128.874 122.820 0.031 0.000 2.288 332 A HA 0.339 4.650 4.320 -0.015 0.000 0.320 332 A C -0.543 177.037 177.584 -0.007 0.000 1.217 332 A CA -0.715 51.360 52.037 0.063 0.000 0.840 332 A CB 0.978 20.058 19.000 0.133 0.000 1.179 332 A HN 0.678 nan 8.150 nan 0.000 0.504 333 K N 3.085 123.436 120.400 -0.082 0.000 2.322 333 K HA 0.345 4.656 4.320 -0.015 0.000 0.283 333 K C -0.498 176.065 176.600 -0.061 0.000 1.042 333 K CA -0.220 55.766 56.287 -0.502 0.000 0.958 333 K CB 0.253 32.526 32.500 -0.379 0.000 0.984 333 K HN 0.683 nan 8.250 nan 0.000 0.473 334 I N 7.388 127.800 120.570 -0.264 0.000 2.598 334 I HA 0.014 4.175 4.170 -0.015 0.000 0.284 334 I C -1.825 174.031 176.117 -0.435 0.000 1.140 334 I CA -1.805 59.260 61.300 -0.392 0.000 1.420 334 I CB 0.479 38.171 38.000 -0.514 0.000 1.387 334 I HN 0.489 nan 8.210 nan 0.000 0.553 335 P HA -0.039 nan 4.420 nan 0.000 0.266 335 P C 0.552 177.650 177.300 -0.337 0.000 1.195 335 P CA -0.041 62.795 63.100 -0.440 0.000 0.768 335 P CB 0.650 32.012 31.700 -0.565 0.000 0.838 336 E N 5.510 125.561 120.200 -0.247 0.000 2.113 336 E HA -0.236 4.104 4.350 -0.015 0.000 0.210 336 E C -0.944 175.529 176.600 -0.212 0.000 1.040 336 E CA 2.660 58.943 56.400 -0.194 0.000 0.847 336 E CB -2.046 27.561 29.700 -0.155 0.000 0.755 336 E HN 0.404 nan 8.360 nan 0.000 0.459 337 P HA -0.089 nan 4.420 nan 0.000 0.225 337 P C 0.262 177.319 177.300 -0.406 0.000 1.148 337 P CA 1.231 64.101 63.100 -0.384 0.000 0.779 337 P CB -0.092 31.269 31.700 -0.565 0.000 0.780 338 Y N -2.353 117.786 120.300 -0.268 0.000 2.445 338 Y HA 0.400 4.941 4.550 -0.015 0.000 0.247 338 Y C 2.272 177.876 175.900 -0.492 0.000 1.129 338 Y CA -0.054 57.811 58.100 -0.392 0.000 1.251 338 Y CB -0.526 37.550 38.460 -0.640 0.000 1.176 338 Y HN -0.154 nan 8.280 nan 0.000 0.522 339 A N 0.880 123.570 122.820 -0.217 0.000 1.986 339 A HA -0.268 4.043 4.320 -0.015 0.000 0.220 339 A C 2.007 179.517 177.584 -0.125 0.000 1.171 339 A CA 2.154 54.072 52.037 -0.198 0.000 0.640 339 A CB -1.036 17.880 19.000 -0.140 0.000 0.811 339 A HN 0.705 nan 8.150 nan 0.000 0.451 340 H N -0.566 118.451 119.070 -0.088 0.000 2.489 340 H HA 0.002 4.550 4.556 -0.015 0.000 0.293 340 H C 1.694 177.011 175.328 -0.019 0.000 1.066 340 H CA 1.348 57.366 56.048 -0.051 0.000 1.305 340 H CB -0.624 29.108 29.762 -0.051 0.000 1.386 340 H HN 0.471 nan 8.280 nan 0.000 0.551 341 L N 0.579 121.470 121.223 -0.552 0.000 2.156 341 L HA 0.070 4.401 4.340 -0.015 0.000 0.208 341 L C 1.239 178.050 176.870 -0.099 0.000 1.095 341 L CA 0.791 55.442 54.840 -0.315 0.000 0.770 341 L CB -0.493 41.423 42.059 -0.239 0.000 0.914 341 L HN 0.630 nan 8.230 nan 0.000 0.439 342 G N -0.665 108.086 108.800 -0.083 0.000 2.730 342 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.686 342 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.686 342 G C 0.647 175.568 174.900 0.034 0.000 1.343 342 G CA -0.105 44.983 45.100 -0.020 0.000 0.826 342 G HN 0.242 nan 8.290 nan 0.000 0.582 343 S N -0.193 115.544 115.700 0.062 0.000 2.383 343 S HA -0.068 4.393 4.470 -0.015 0.000 0.227 343 S C 2.425 177.091 174.600 0.110 0.000 1.026 343 S CA 1.997 60.273 58.200 0.126 0.000 0.981 343 S CB -0.189 63.091 63.200 0.133 0.000 0.818 343 S HN 1.667 nan 8.310 nan 0.000 0.472 344 L N 1.781 123.036 121.223 0.054 0.000 2.046 344 L HA 0.036 4.367 4.340 -0.015 0.000 0.208 344 L C 2.553 179.437 176.870 0.022 0.000 1.077 344 L CA 1.908 56.761 54.840 0.022 0.000 0.747 344 L CB -0.847 41.207 42.059 -0.009 0.000 0.896 344 L HN 0.145 nan 8.230 nan 0.000 0.432 345 E N -0.875 119.346 120.200 0.034 0.000 2.072 345 E HA -0.223 4.118 4.350 -0.015 0.000 0.190 345 E C 2.173 178.806 176.600 0.057 0.000 0.982 345 E CA 1.315 57.733 56.400 0.029 0.000 0.803 345 E CB -0.456 29.256 29.700 0.018 0.000 0.755 345 E HN 0.589 nan 8.360 nan 0.000 0.453 346 F N 1.130 121.026 119.950 -0.091 0.000 2.126 346 F HA -0.233 4.285 4.527 -0.015 0.000 0.299 346 F C 2.148 177.884 175.800 -0.106 0.000 1.096 346 F CA 1.417 59.338 58.000 -0.131 0.000 1.255 346 F CB 0.090 39.004 39.000 -0.144 0.000 0.997 346 F HN 0.024 nan 8.300 nan 0.000 0.479 347 A N 0.143 122.875 122.820 -0.145 0.000 1.968 347 A HA -0.154 4.157 4.320 -0.015 0.000 0.217 347 A C 2.086 179.552 177.584 -0.195 0.000 1.169 347 A CA 1.535 53.434 52.037 -0.230 0.000 0.638 347 A CB -0.519 18.435 19.000 -0.078 0.000 0.812 347 A HN 0.436 nan 8.150 nan 0.000 0.446 348 K N -0.076 120.254 120.400 -0.117 0.000 2.026 348 K HA -0.159 4.152 4.320 -0.015 0.000 0.208 348 K C 2.173 178.700 176.600 -0.121 0.000 1.048 348 K CA 1.690 57.922 56.287 -0.091 0.000 0.929 348 K CB -0.159 32.313 32.500 -0.046 0.000 0.713 348 K HN 0.481 nan 8.250 nan 0.000 0.439 349 K N 1.319 121.631 120.400 -0.146 0.000 2.009 349 K HA -0.153 4.158 4.320 -0.015 0.000 0.210 349 K C 2.076 178.539 176.600 -0.229 0.000 1.049 349 K CA 1.278 57.475 56.287 -0.151 0.000 0.929 349 K CB -0.164 32.267 32.500 -0.115 0.000 0.714 349 K HN 0.034 nan 8.250 nan 0.000 0.440 350 L N 0.827 121.809 121.223 -0.403 0.000 2.043 350 L HA -0.255 4.076 4.340 -0.015 0.000 0.212 350 L C 2.537 179.290 176.870 -0.195 0.000 1.075 350 L CA 0.948 55.579 54.840 -0.349 0.000 0.752 350 L CB -0.478 41.309 42.059 -0.454 0.000 0.891 350 L HN 0.302 nan 8.230 nan 0.000 0.432 351 L N -0.504 120.618 121.223 -0.168 0.000 1.994 351 L HA -0.254 4.077 4.340 -0.015 0.000 0.208 351 L C 2.602 179.427 176.870 -0.076 0.000 1.071 351 L CA 1.789 56.566 54.840 -0.105 0.000 0.745 351 L CB -0.417 41.590 42.059 -0.086 0.000 0.892 351 L HN 0.237 nan 8.230 nan 0.000 0.431 352 Q N -0.960 118.797 119.800 -0.072 0.000 2.119 352 Q HA -0.175 4.156 4.340 -0.015 0.000 0.201 352 Q C 1.549 177.525 176.000 -0.040 0.000 0.972 352 Q CA 1.702 57.478 55.803 -0.045 0.000 0.847 352 Q CB -0.061 28.656 28.738 -0.034 0.000 0.903 352 Q HN 0.548 nan 8.270 nan 0.000 0.433 353 D N -0.576 119.791 120.400 -0.054 0.000 2.338 353 D HA 0.068 4.699 4.640 -0.015 0.000 0.224 353 D C 1.177 177.450 176.300 -0.045 0.000 0.967 353 D CA 1.019 54.996 54.000 -0.037 0.000 0.896 353 D CB 0.164 40.949 40.800 -0.025 0.000 1.028 353 D HN 0.184 nan 8.370 nan 0.000 0.493 354 A N 0.219 122.995 122.820 -0.073 0.000 2.252 354 A HA 0.087 4.398 4.320 -0.015 0.000 0.213 354 A C 0.327 177.881 177.584 -0.050 0.000 1.188 354 A CA 0.052 52.047 52.037 -0.069 0.000 0.863 354 A CB 0.111 19.055 19.000 -0.094 0.000 0.893 354 A HN -0.048 nan 8.150 nan 0.000 0.495 355 K N -0.786 119.583 120.400 -0.051 0.000 3.096 355 K HA -0.125 4.186 4.320 -0.015 0.000 0.266 355 K C -0.631 175.948 176.600 -0.034 0.000 1.043 355 K CA 0.833 57.097 56.287 -0.038 0.000 0.758 355 K CB -2.873 29.612 32.500 -0.025 0.000 1.260 355 K HN 0.358 nan 8.250 nan 0.000 0.481 356 V N 0.598 120.481 119.914 -0.051 0.000 2.483 356 V HA 0.292 4.403 4.120 -0.015 0.000 0.297 356 V C 0.176 176.217 176.094 -0.089 0.000 1.027 356 V CA -0.793 61.480 62.300 -0.044 0.000 0.855 356 V CB 2.067 33.884 31.823 -0.010 0.000 0.995 356 V HN 0.301 nan 8.190 nan 0.000 0.424 357 S N 4.352 120.008 115.700 -0.074 0.000 2.452 357 S HA 0.709 5.170 4.470 -0.015 0.000 0.284 357 S C -0.397 174.122 174.600 -0.134 0.000 1.171 357 S CA -0.434 57.713 58.200 -0.088 0.000 1.064 357 S CB 0.738 63.911 63.200 -0.045 0.000 0.967 357 S HN 0.922 nan 8.310 nan 0.000 0.484 358 V N 2.608 122.411 119.914 -0.186 0.000 3.126 358 V HA 0.781 4.892 4.120 -0.015 0.000 0.314 358 V C -0.205 175.847 176.094 -0.070 0.000 1.138 358 V CA -0.944 61.208 62.300 -0.247 0.000 1.034 358 V CB 1.678 33.194 31.823 -0.513 0.000 1.075 358 V HN 0.682 nan 8.190 nan 0.000 0.442 359 S N 3.330 119.047 115.700 0.028 0.000 2.457 359 S HA 0.546 5.007 4.470 -0.015 0.000 0.289 359 S C -2.599 172.194 174.600 0.321 0.000 1.163 359 S CA -0.887 57.452 58.200 0.231 0.000 1.078 359 S CB 1.067 64.461 63.200 0.323 0.000 0.987 359 S HN 0.863 nan 8.310 nan 0.000 0.482 360 P HA 0.129 nan 4.420 nan 0.000 0.271 360 P C 0.945 178.478 177.300 0.388 0.000 1.220 360 P CA -0.101 63.144 63.100 0.242 0.000 0.768 360 P CB 0.584 32.348 31.700 0.107 0.000 0.848 361 G N 3.228 112.268 108.800 0.400 0.000 2.462 361 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.220 361 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.220 361 G C 1.299 176.516 174.900 0.528 0.000 1.121 361 G CA 0.042 45.520 45.100 0.630 0.000 0.758 361 G HN 0.573 nan 8.290 nan 0.000 0.559 362 I N 1.065 121.779 120.570 0.240 0.000 2.614 362 I HA -0.015 4.146 4.170 -0.015 0.000 0.258 362 I C 2.560 178.655 176.117 -0.036 0.000 1.189 362 I CA 0.944 62.308 61.300 0.107 0.000 1.462 362 I CB -0.090 37.924 38.000 0.024 0.000 1.092 362 I HN 0.178 nan 8.210 nan 0.000 0.442 363 G N 0.045 108.715 108.800 -0.217 0.000 2.559 363 G HA2 -0.206 3.745 3.960 -0.015 0.000 0.216 363 G HA3 -0.206 3.745 3.960 -0.015 0.000 0.216 363 G C 0.967 175.557 174.900 -0.517 0.000 1.126 363 G CA 0.225 44.871 45.100 -0.757 0.000 0.778 363 G HN 0.444 nan 8.290 nan 0.000 0.543 364 F N 0.782 120.802 119.950 0.116 0.000 2.664 364 F HA 0.460 4.978 4.527 -0.014 0.000 0.303 364 F C 1.314 177.135 175.800 0.036 0.000 1.092 364 F CA 0.255 58.314 58.000 0.098 0.000 1.305 364 F CB 0.590 39.642 39.000 0.085 0.000 1.054 364 F HN 0.278 nan 8.300 nan 0.000 0.565 365 G N 0.692 109.580 108.800 0.146 0.000 2.428 365 G HA2 -0.124 3.827 3.960 -0.015 0.000 0.681 365 G HA3 -0.124 3.827 3.960 -0.015 0.000 0.681 365 G C -0.010 174.986 174.900 0.159 0.000 1.340 365 G CA -0.372 44.806 45.100 0.130 0.000 0.915 365 G HN 0.091 nan 8.290 nan 0.000 0.645 366 D N -0.687 119.786 120.400 0.122 0.000 2.263 366 D HA -0.119 4.512 4.640 -0.015 0.000 0.208 366 D C 1.481 177.796 176.300 0.024 0.000 0.971 366 D CA 1.545 55.570 54.000 0.042 0.000 0.867 366 D CB -0.181 40.592 40.800 -0.046 0.000 0.929 366 D HN 0.534 nan 8.370 nan 0.000 0.492 367 Y N 0.733 121.103 120.300 0.116 0.000 2.578 367 Y HA 0.256 4.797 4.550 -0.016 0.000 0.297 367 Y C 2.410 178.438 175.900 0.213 0.000 1.176 367 Y CA 0.561 58.744 58.100 0.138 0.000 1.315 367 Y CB 0.356 38.882 38.460 0.109 0.000 1.031 367 Y HN 0.138 nan 8.280 nan 0.000 0.524 368 G N -1.615 107.406 108.800 0.368 0.000 3.159 368 G HA2 -0.094 3.857 3.960 -0.015 0.000 0.232 368 G HA3 -0.094 3.857 3.960 -0.015 0.000 0.232 368 G C 0.923 176.050 174.900 0.379 0.000 1.116 368 G CA 0.034 45.442 45.100 0.513 0.000 0.767 368 G HN 0.230 nan 8.290 nan 0.000 0.547 369 D N 1.682 122.220 120.400 0.231 0.000 2.350 369 D HA -0.096 4.535 4.640 -0.015 0.000 0.216 369 D C 1.621 177.984 176.300 0.105 0.000 0.968 369 D CA 1.075 55.159 54.000 0.141 0.000 0.894 369 D CB 0.125 40.963 40.800 0.064 0.000 0.909 369 D HN 0.422 nan 8.370 nan 0.000 0.520 370 D N -1.772 118.718 120.400 0.150 0.000 2.328 370 D HA -0.009 4.621 4.640 -0.015 0.000 0.221 370 D C -0.143 176.069 176.300 -0.147 0.000 1.072 370 D CA 0.014 54.032 54.000 0.030 0.000 0.850 370 D CB -0.308 40.524 40.800 0.053 0.000 0.922 370 D HN 0.228 nan 8.370 nan 0.000 0.516 371 H N -0.969 117.986 119.070 -0.191 0.000 2.894 371 H HA 0.630 5.177 4.556 -0.015 0.000 0.368 371 H C -0.419 174.757 175.328 -0.254 0.000 1.181 371 H CA -1.047 54.731 56.048 -0.451 0.000 1.146 371 H CB 2.260 31.142 29.762 -1.466 0.000 1.839 371 H HN -0.061 nan 8.280 nan 0.000 0.557 372 V N -0.961 118.937 119.914 -0.026 0.000 2.864 372 V HA 0.642 4.753 4.120 -0.015 0.000 0.314 372 V C -0.259 175.883 176.094 0.081 0.000 1.073 372 V CA -1.103 61.250 62.300 0.089 0.000 0.956 372 V CB 2.118 34.036 31.823 0.159 0.000 1.023 372 V HN 0.729 nan 8.190 nan 0.000 0.435 373 R N 2.201 122.821 120.500 0.200 0.000 2.393 373 R HA 0.619 4.950 4.340 -0.015 0.000 0.310 373 R C -1.722 174.647 176.300 0.114 0.000 0.968 373 R CA -0.552 55.716 56.100 0.280 0.000 0.867 373 R CB 1.270 31.725 30.300 0.257 0.000 1.124 373 R HN 0.774 nan 8.270 nan 0.000 0.450 374 F N 2.034 122.056 119.950 0.120 0.000 2.422 374 F HA 0.546 5.064 4.527 -0.014 0.000 0.333 374 F C 0.473 176.367 175.800 0.157 0.000 1.095 374 F CA -0.707 57.341 58.000 0.081 0.000 1.038 374 F CB 2.091 41.084 39.000 -0.012 0.000 1.156 374 F HN 0.513 nan 8.300 nan 0.000 0.483 375 A N 3.646 126.653 122.820 0.313 0.000 2.330 375 A HA 0.700 5.011 4.320 -0.015 0.000 0.327 375 A C -0.656 177.006 177.584 0.130 0.000 1.155 375 A CA -0.694 51.486 52.037 0.238 0.000 0.803 375 A CB 0.691 19.846 19.000 0.257 0.000 1.208 375 A HN 0.871 nan 8.150 nan 0.000 0.477 376 L N 3.789 125.030 121.223 0.029 0.000 2.648 376 L HA 0.240 4.571 4.340 -0.015 0.000 0.238 376 L C 0.677 177.659 176.870 0.187 0.000 1.316 376 L CA 0.209 55.102 54.840 0.089 0.000 1.241 376 L CB -0.736 41.366 42.059 0.072 0.000 1.499 376 L HN 0.833 nan 8.230 nan 0.000 0.411 377 I N -4.270 116.385 120.570 0.142 0.000 4.154 377 I HA 0.358 4.519 4.170 -0.015 0.000 0.334 377 I C 0.424 176.598 176.117 0.095 0.000 1.371 377 I CA -0.141 61.248 61.300 0.148 0.000 1.110 377 I CB 0.390 38.462 38.000 0.119 0.000 1.085 377 I HN 0.165 nan 8.210 nan 0.000 0.398 378 E N 2.542 122.787 120.200 0.076 0.000 2.249 378 E HA 0.295 4.636 4.350 -0.015 0.000 0.263 378 E C -0.648 175.970 176.600 0.031 0.000 0.950 378 E CA -0.654 55.773 56.400 0.046 0.000 0.827 378 E CB 1.785 31.509 29.700 0.040 0.000 1.220 378 E HN 0.357 nan 8.360 nan 0.000 0.411 379 N N -0.356 118.351 118.700 0.012 0.000 2.327 379 N HA 0.048 4.779 4.740 -0.015 0.000 0.257 379 N C 0.736 176.242 175.510 -0.007 0.000 1.281 379 N CA -0.101 52.947 53.050 -0.004 0.000 0.942 379 N CB 0.771 39.252 38.487 -0.010 0.000 1.199 379 N HN 0.273 nan 8.380 nan 0.000 0.532 380 R N -0.970 119.520 120.500 -0.017 0.000 2.075 380 R HA -0.069 4.262 4.340 -0.015 0.000 0.232 380 R C 0.845 177.134 176.300 -0.018 0.000 1.126 380 R CA 1.551 57.637 56.100 -0.022 0.000 0.963 380 R CB -0.317 29.966 30.300 -0.029 0.000 0.858 380 R HN 0.645 nan 8.270 nan 0.000 0.435 381 D N 0.172 120.564 120.400 -0.014 0.000 2.117 381 D HA -0.133 4.498 4.640 -0.015 0.000 0.197 381 D C 1.978 178.273 176.300 -0.008 0.000 0.987 381 D CA 0.933 54.926 54.000 -0.011 0.000 0.829 381 D CB -0.055 40.740 40.800 -0.008 0.000 0.961 381 D HN 0.092 nan 8.370 nan 0.000 0.460 382 R N 0.553 121.051 120.500 -0.003 0.000 2.081 382 R HA -0.046 4.284 4.340 -0.015 0.000 0.235 382 R C 2.619 178.922 176.300 0.004 0.000 1.131 382 R CA 0.345 56.446 56.100 0.002 0.000 0.960 382 R CB -0.912 29.393 30.300 0.008 0.000 0.856 382 R HN 0.308 nan 8.270 nan 0.000 0.436 383 L N 0.133 121.356 121.223 -0.000 0.000 2.027 383 L HA -0.136 4.195 4.340 -0.015 0.000 0.206 383 L C 2.704 179.562 176.870 -0.020 0.000 1.074 383 L CA 1.345 56.180 54.840 -0.007 0.000 0.745 383 L CB -0.383 41.663 42.059 -0.022 0.000 0.898 383 L HN 0.121 nan 8.230 nan 0.000 0.433 384 R N -0.402 120.084 120.500 -0.023 0.000 2.105 384 R HA -0.245 4.086 4.340 -0.015 0.000 0.239 384 R C 2.286 178.576 176.300 -0.016 0.000 1.135 384 R CA 1.588 57.674 56.100 -0.023 0.000 0.967 384 R CB -0.290 29.999 30.300 -0.019 0.000 0.861 384 R HN 0.446 nan 8.270 nan 0.000 0.442 385 Q N 0.072 119.866 119.800 -0.010 0.000 2.172 385 Q HA -0.092 4.239 4.340 -0.015 0.000 0.200 385 Q C 1.912 177.908 176.000 -0.006 0.000 0.964 385 Q CA 1.291 57.090 55.803 -0.007 0.000 0.855 385 Q CB 0.047 28.783 28.738 -0.004 0.000 0.918 385 Q HN 0.374 nan 8.270 nan 0.000 0.444 386 A N -0.170 122.651 122.820 0.002 0.000 1.930 386 A HA -0.094 4.217 4.320 -0.015 0.000 0.217 386 A C 2.129 179.715 177.584 0.003 0.000 1.175 386 A CA 1.303 53.351 52.037 0.018 0.000 0.627 386 A CB -0.498 18.535 19.000 0.054 0.000 0.815 386 A HN 0.286 nan 8.150 nan 0.000 0.443 387 V N 0.106 120.010 119.914 -0.018 0.000 2.358 387 V HA -0.223 3.888 4.120 -0.015 0.000 0.246 387 V C 2.602 178.674 176.094 -0.037 0.000 1.047 387 V CA 1.977 64.256 62.300 -0.035 0.000 1.035 387 V CB -0.807 30.989 31.823 -0.045 0.000 0.658 387 V HN 0.498 nan 8.190 nan 0.000 0.452 388 R N 0.271 120.755 120.500 -0.026 0.000 2.081 388 R HA -0.122 4.209 4.340 -0.015 0.000 0.235 388 R C 2.472 178.749 176.300 -0.039 0.000 1.131 388 R CA 1.562 57.647 56.100 -0.024 0.000 0.960 388 R CB -0.862 29.430 30.300 -0.013 0.000 0.856 388 R HN 0.591 nan 8.270 nan 0.000 0.436 389 G N 1.155 109.931 108.800 -0.039 0.000 2.418 389 G HA2 -0.209 3.741 3.960 -0.015 0.000 0.217 389 G HA3 -0.209 3.741 3.960 -0.015 0.000 0.217 389 G C 1.468 176.310 174.900 -0.096 0.000 1.158 389 G CA 0.480 45.551 45.100 -0.049 0.000 0.771 389 G HN 0.168 nan 8.290 nan 0.000 0.545 390 I N 0.200 120.694 120.570 -0.128 0.000 2.252 390 I HA -0.080 4.081 4.170 -0.015 0.000 0.245 390 I C 2.654 178.446 176.117 -0.542 0.000 1.102 390 I CA 1.131 62.261 61.300 -0.283 0.000 1.385 390 I CB -0.115 37.794 38.000 -0.152 0.000 1.064 390 I HN 0.105 nan 8.210 nan 0.000 0.414 391 K N 1.335 121.551 120.400 -0.308 0.000 2.097 391 K HA -0.145 4.166 4.320 -0.015 0.000 0.205 391 K C 2.164 178.733 176.600 -0.051 0.000 1.050 391 K CA 1.338 57.517 56.287 -0.179 0.000 0.938 391 K CB -0.029 32.459 32.500 -0.020 0.000 0.718 391 K HN 0.298 nan 8.250 nan 0.000 0.442 392 A N 1.331 124.122 122.820 -0.048 0.000 1.969 392 A HA -0.151 4.159 4.320 -0.015 0.000 0.218 392 A C 2.073 179.678 177.584 0.036 0.000 1.169 392 A CA 1.318 53.361 52.037 0.010 0.000 0.635 392 A CB -0.432 18.569 19.000 0.001 0.000 0.810 392 A HN 0.463 nan 8.150 nan 0.000 0.445 393 M N -1.082 118.512 119.600 -0.010 0.000 2.086 393 M HA -0.129 4.342 4.480 -0.015 0.000 0.261 393 M C 1.959 178.417 176.300 0.263 0.000 1.067 393 M CA 1.887 57.227 55.300 0.067 0.000 1.116 393 M CB -0.344 32.248 32.600 -0.014 0.000 1.348 393 M HN 0.512 nan 8.290 nan 0.000 0.407 394 F N -0.322 119.715 119.950 0.145 0.000 2.095 394 F HA -0.298 4.220 4.527 -0.015 0.000 0.298 394 F C 2.747 178.608 175.800 0.101 0.000 1.104 394 F CA 1.147 59.244 58.000 0.161 0.000 1.232 394 F CB -0.537 38.550 39.000 0.145 0.000 0.987 394 F HN 0.226 nan 8.300 nan 0.000 0.475 395 R N 0.785 121.459 120.500 0.290 0.000 2.083 395 R HA -0.182 4.149 4.340 -0.015 0.000 0.237 395 R C 2.262 178.637 176.300 0.125 0.000 1.137 395 R CA 1.467 57.665 56.100 0.163 0.000 0.951 395 R CB -0.446 29.925 30.300 0.119 0.000 0.851 395 R HN 0.239 nan 8.270 nan 0.000 0.434 396 A N 0.287 123.182 122.820 0.126 0.000 2.066 396 A HA -0.083 4.228 4.320 -0.015 0.000 0.218 396 A C 1.073 178.720 177.584 0.105 0.000 1.157 396 A CA 1.389 53.484 52.037 0.096 0.000 0.670 396 A CB -0.041 19.008 19.000 0.081 0.000 0.804 396 A HN 0.322 nan 8.150 nan 0.000 0.453 397 D N -0.894 119.597 120.400 0.152 0.000 2.340 397 D HA 0.275 4.906 4.640 -0.015 0.000 0.220 397 D C 1.244 177.577 176.300 0.056 0.000 1.039 397 D CA 1.052 55.129 54.000 0.128 0.000 0.866 397 D CB 0.009 40.939 40.800 0.217 0.000 0.913 397 D HN 0.543 nan 8.370 nan 0.000 0.523 398 G N 0.438 109.272 108.800 0.057 0.000 2.149 398 G HA2 -0.244 3.706 3.960 -0.015 0.000 0.235 398 G HA3 -0.244 3.706 3.960 -0.015 0.000 0.235 398 G C 0.137 175.034 174.900 -0.006 0.000 1.018 398 G CA 0.056 45.168 45.100 0.019 0.000 0.728 398 G HN 0.312 nan 8.290 nan 0.000 0.508 399 L N 0.000 121.233 121.223 0.016 0.000 2.949 399 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 399 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 399 L CB 0.000 41.974 42.059 -0.141 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502