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 1n7z_1_B DATA FIRST_RESID 7 DATA SEQUENCE IYRAIVTSKF RTEKXLNFYN SIGSGPDKNT IFITFGRSEP WSSNENEVGF DATA SEQUENCE APPYPTDSVL GVTDXWTHXX GTVKVLPSXL DAVIPRRDWG DTRYPDPYTF DATA SEQUENCE RINDIVVCNS APYNATESGA GWLVYRCLDV PDTGXcSIAS LTDKDEcLKL DATA SEQUENCE GGKWTPSARS XTPPEGRGDA EGTIEPGDGY VWEYLFEIPP DVSINRCTNE DATA SEQUENCE YIVVPWPEEL KEDPTRWGYE DNLTWQQDDF GLIYRVKANT IRFKAYLDSV DATA SEQUENCE YFPEAALPGN KGFRQISIIT NPLEAKAHPN DPNVKAEKDY YDPEDLXRHS DATA SEQUENCE GEXIYXENRP PIIXAXDQTE EINILFTF 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.035 176.117 -0.136 0.000 1.063 7 I CA 0.000 61.141 61.300 -0.265 0.000 1.566 7 I CB 0.000 37.937 38.000 -0.104 0.000 1.214 8 Y N 2.129 122.433 120.300 0.008 0.000 2.487 8 Y HA 0.762 5.315 4.550 0.006 0.000 0.337 8 Y C 0.087 175.992 175.900 0.010 0.000 1.076 8 Y CA -1.277 56.828 58.100 0.008 0.000 1.115 8 Y CB 1.204 39.669 38.460 0.007 0.000 1.235 8 Y HN 0.456 nan 8.280 nan 0.000 0.468 9 R N 1.322 121.933 120.500 0.186 0.000 2.332 9 R HA 0.735 5.077 4.340 0.003 0.000 0.306 9 R C -0.966 175.380 176.300 0.076 0.000 1.117 9 R CA -0.449 55.712 56.100 0.102 0.000 1.108 9 R CB 0.643 30.986 30.300 0.071 0.000 1.126 9 R HN 0.735 nan 8.270 nan 0.000 0.548 10 A N 3.410 126.276 122.820 0.078 0.000 2.355 10 A HA 0.861 5.183 4.320 0.003 0.000 0.324 10 A C -0.518 177.097 177.584 0.051 0.000 1.117 10 A CA -0.813 51.254 52.037 0.050 0.000 0.785 10 A CB 0.796 19.828 19.000 0.052 0.000 1.254 10 A HN 0.728 nan 8.150 nan 0.000 0.453 11 I N -0.699 119.896 120.570 0.041 0.000 2.802 11 I HA 0.734 4.906 4.170 0.003 0.000 0.298 11 I C -0.650 175.503 176.117 0.061 0.000 1.176 11 I CA -1.254 60.079 61.300 0.056 0.000 1.025 11 I CB 2.158 40.189 38.000 0.052 0.000 1.243 11 I HN 0.512 nan 8.210 nan 0.000 0.424 12 V N 1.333 121.310 119.914 0.105 0.000 2.383 12 V HA 0.609 4.731 4.120 0.003 0.000 0.275 12 V C 0.624 176.815 176.094 0.161 0.000 1.036 12 V CA 0.072 62.468 62.300 0.160 0.000 0.889 12 V CB 0.623 32.636 31.823 0.316 0.000 0.985 12 V HN 0.984 nan 8.190 nan 0.000 0.459 13 T N 1.906 116.544 114.554 0.140 0.000 2.788 13 T HA 0.242 4.594 4.350 0.003 0.000 0.287 13 T C 1.533 176.345 174.700 0.185 0.000 1.007 13 T CA 0.237 62.418 62.100 0.134 0.000 1.005 13 T CB 1.138 70.065 68.868 0.098 0.000 1.012 13 T HN 1.408 nan 8.240 nan 0.000 0.530 14 S N 0.735 116.523 115.700 0.148 0.000 2.400 14 S HA -0.175 4.297 4.470 0.003 0.000 0.232 14 S C 1.692 176.403 174.600 0.185 0.000 1.025 14 S CA 0.893 59.181 58.200 0.147 0.000 0.993 14 S CB -0.681 62.588 63.200 0.115 0.000 0.808 14 S HN 0.792 nan 8.310 nan 0.000 0.478 15 K N 0.207 120.741 120.400 0.223 0.000 2.360 15 K HA 0.069 4.391 4.320 0.003 0.000 0.201 15 K C 1.679 178.520 176.600 0.401 0.000 1.046 15 K CA 1.119 57.601 56.287 0.325 0.000 0.945 15 K CB -0.354 32.330 32.500 0.307 0.000 0.750 15 K HN 0.573 nan 8.250 nan 0.000 0.464 16 F N 1.597 121.635 119.950 0.147 0.000 2.325 16 F HA -0.121 4.408 4.527 0.003 0.000 0.299 16 F C 2.049 177.921 175.800 0.119 0.000 1.090 16 F CA 0.574 58.653 58.000 0.132 0.000 1.392 16 F CB 0.253 39.314 39.000 0.102 0.000 1.053 16 F HN -0.044 nan 8.300 nan 0.000 0.521 17 R N -0.494 120.104 120.500 0.164 0.000 2.090 17 R HA -0.099 4.243 4.340 0.003 0.000 0.228 17 R C 1.986 178.299 176.300 0.021 0.000 1.110 17 R CA 1.827 57.959 56.100 0.053 0.000 0.973 17 R CB -0.723 29.628 30.300 0.085 0.000 0.869 17 R HN 0.185 nan 8.270 nan 0.000 0.440 18 T N 0.732 115.283 114.554 -0.005 0.000 2.777 18 T HA -0.147 4.205 4.350 0.003 0.000 0.266 18 T C 1.621 176.193 174.700 -0.213 0.000 1.040 18 T CA 1.448 63.417 62.100 -0.218 0.000 1.141 18 T CB -0.125 68.467 68.868 -0.460 0.000 0.868 18 T HN 0.244 nan 8.240 nan 0.000 0.444 19 E N 1.642 121.881 120.200 0.065 0.000 2.058 19 E HA -0.067 4.285 4.350 0.003 0.000 0.194 19 E C 0.937 177.591 176.600 0.091 0.000 0.997 19 E CA 1.241 57.783 56.400 0.236 0.000 0.801 19 E CB -0.104 29.897 29.700 0.503 0.000 0.746 19 E HN 0.422 nan 8.360 nan 0.000 0.450 23 N N -0.095 118.625 118.700 0.033 0.000 2.142 23 N HA -0.084 4.657 4.740 0.003 0.000 0.186 23 N C 1.636 177.186 175.510 0.067 0.000 1.023 23 N CA 2.004 55.092 53.050 0.063 0.000 0.852 23 N CB -0.345 38.205 38.487 0.105 0.000 0.998 23 N HN 0.488 nan 8.380 nan 0.000 0.424 24 F N 0.558 120.480 119.950 -0.047 0.000 2.146 24 F HA -0.203 4.325 4.527 0.002 0.000 0.298 24 F C 2.428 178.218 175.800 -0.018 0.000 1.096 24 F CA 1.066 59.089 58.000 0.039 0.000 1.275 24 F CB -0.418 38.693 39.000 0.186 0.000 1.008 24 F HN 0.004 nan 8.300 nan 0.000 0.480 25 Y N 1.358 121.558 120.300 -0.165 0.000 2.181 25 Y HA -0.230 4.322 4.550 0.003 0.000 0.288 25 Y C 2.098 177.711 175.900 -0.478 0.000 1.146 25 Y CA 2.106 59.929 58.100 -0.461 0.000 1.164 25 Y CB -0.769 37.156 38.460 -0.893 0.000 0.982 25 Y HN 0.026 nan 8.280 nan 0.000 0.515 26 N N -0.187 118.315 118.700 -0.330 0.000 2.494 26 N HA -0.097 4.645 4.740 0.003 0.000 0.182 26 N C 1.863 177.195 175.510 -0.297 0.000 1.076 26 N CA 1.057 53.907 53.050 -0.333 0.000 0.908 26 N CB -0.362 38.047 38.487 -0.129 0.000 0.967 26 N HN 0.533 nan 8.380 nan 0.000 0.449 27 S N -0.501 115.024 115.700 -0.293 0.000 2.515 27 S HA 0.072 4.544 4.470 0.003 0.000 0.231 27 S C 0.922 175.351 174.600 -0.284 0.000 0.987 27 S CA 0.190 58.247 58.200 -0.238 0.000 0.936 27 S CB 0.017 63.091 63.200 -0.210 0.000 0.766 27 S HN 0.116 nan 8.310 nan 0.000 0.528 28 I N 0.329 120.658 120.570 -0.402 0.000 2.982 28 I HA 0.719 4.891 4.170 0.003 0.000 0.312 28 I C 0.917 176.807 176.117 -0.378 0.000 1.041 28 I CA -0.325 60.751 61.300 -0.374 0.000 1.053 28 I CB 1.770 39.507 38.000 -0.438 0.000 1.248 28 I HN 0.414 nan 8.210 nan 0.000 0.471 29 G N 1.779 110.399 108.800 -0.301 0.000 2.280 29 G HA2 0.032 3.994 3.960 0.003 0.000 0.277 29 G HA3 0.032 3.994 3.960 0.003 0.000 0.277 29 G C -0.909 173.879 174.900 -0.187 0.000 1.288 29 G CA -0.158 44.780 45.100 -0.271 0.000 1.075 29 G HN 0.876 nan 8.290 nan 0.000 0.480 30 S N -0.787 114.816 115.700 -0.162 0.000 2.747 30 S HA 0.954 5.426 4.470 0.003 0.000 0.300 30 S C 1.152 175.693 174.600 -0.099 0.000 1.121 30 S CA 0.851 58.981 58.200 -0.118 0.000 0.995 30 S CB 1.542 64.680 63.200 -0.103 0.000 1.113 30 S HN 2.958 nan 8.310 nan 0.000 0.547 31 G N 1.328 110.083 108.800 -0.076 0.000 3.076 31 G HA2 -0.150 3.812 3.960 0.003 0.000 0.256 31 G HA3 -0.150 3.812 3.960 0.003 0.000 0.256 31 G C -1.624 173.244 174.900 -0.053 0.000 1.589 31 G CA 0.006 45.069 45.100 -0.062 0.000 1.044 31 G HN 0.974 nan 8.290 nan 0.000 0.563 32 P HA 0.330 nan 4.420 nan 0.000 0.337 32 P C -0.777 176.498 177.300 -0.043 0.000 1.340 32 P CA 0.074 63.149 63.100 -0.043 0.000 0.764 32 P CB 0.148 31.823 31.700 -0.041 0.000 1.718 33 D N 0.669 121.048 120.400 -0.036 0.000 2.508 33 D HA 0.053 4.695 4.640 0.003 0.000 0.224 33 D C -0.367 175.907 176.300 -0.043 0.000 1.171 33 D CA 0.074 54.056 54.000 -0.031 0.000 1.006 33 D CB 0.018 40.806 40.800 -0.019 0.000 1.073 33 D HN 0.065 nan 8.370 nan 0.000 0.513 34 K N 1.838 122.203 120.400 -0.058 0.000 2.185 34 K HA 0.369 4.691 4.320 0.003 0.000 0.240 34 K C 0.187 176.745 176.600 -0.071 0.000 0.983 34 K CA -0.840 55.397 56.287 -0.083 0.000 0.873 34 K CB 1.033 33.459 32.500 -0.123 0.000 1.118 34 K HN 0.269 nan 8.250 nan 0.000 0.441 35 N N 0.027 118.672 118.700 -0.091 0.000 2.434 35 N HA 0.339 5.081 4.740 0.003 0.000 0.266 35 N C -0.729 174.734 175.510 -0.079 0.000 1.223 35 N CA 0.023 53.035 53.050 -0.062 0.000 0.972 35 N CB 0.719 39.165 38.487 -0.068 0.000 1.207 35 N HN 0.283 nan 8.380 nan 0.000 0.525 36 T N 0.588 115.132 114.554 -0.016 0.000 2.881 36 T HA 0.589 4.941 4.350 0.003 0.000 0.290 36 T C -0.133 174.581 174.700 0.024 0.000 1.000 36 T CA -0.434 61.644 62.100 -0.036 0.000 0.978 36 T CB 0.863 69.776 68.868 0.074 0.000 0.997 36 T HN 0.202 nan 8.240 nan 0.000 0.443 37 I N 2.692 123.189 120.570 -0.123 0.000 2.646 37 I HA 0.614 4.786 4.170 0.003 0.000 0.299 37 I C -1.212 174.804 176.117 -0.168 0.000 1.036 37 I CA -0.955 60.361 61.300 0.026 0.000 1.074 37 I CB 1.895 39.935 38.000 0.068 0.000 1.258 37 I HN 0.507 nan 8.210 nan 0.000 0.430 38 F N 4.975 125.010 119.950 0.143 0.000 2.577 38 F HA 0.565 5.093 4.527 0.003 0.000 0.318 38 F C -0.158 175.721 175.800 0.132 0.000 1.065 38 F CA -0.728 57.354 58.000 0.137 0.000 0.929 38 F CB 1.979 41.047 39.000 0.115 0.000 1.237 38 F HN 0.192 nan 8.300 nan 0.000 0.468 39 I N 2.007 122.754 120.570 0.295 0.000 2.441 39 I HA 0.620 4.792 4.170 0.003 0.000 0.295 39 I C -0.479 175.751 176.117 0.188 0.000 0.994 39 I CA -0.059 61.359 61.300 0.196 0.000 1.144 39 I CB 1.390 39.474 38.000 0.141 0.000 1.314 39 I HN 0.751 nan 8.210 nan 0.000 0.445 40 T N 4.040 118.654 114.554 0.100 0.000 2.924 40 T HA 0.717 5.069 4.350 0.003 0.000 0.291 40 T C -0.738 173.980 174.700 0.031 0.000 1.045 40 T CA -0.623 61.462 62.100 -0.024 0.000 1.015 40 T CB 1.670 70.414 68.868 -0.206 0.000 1.103 40 T HN 0.498 nan 8.240 nan 0.000 0.496 41 F N -1.080 118.741 119.950 -0.215 0.000 2.601 41 F HA 0.935 5.463 4.527 0.003 0.000 0.309 41 F C -0.136 175.563 175.800 -0.169 0.000 1.089 41 F CA -0.691 57.173 58.000 -0.227 0.000 0.940 41 F CB 1.555 40.206 39.000 -0.581 0.000 1.273 41 F HN 1.062 nan 8.300 nan 0.000 0.450 42 G N 1.279 110.110 108.800 0.051 0.000 2.570 42 G HA2 0.521 4.483 3.960 0.003 0.000 0.310 42 G HA3 0.521 4.483 3.960 0.003 0.000 0.310 42 G C -1.146 173.810 174.900 0.093 0.000 1.266 42 G CA -0.795 44.298 45.100 -0.010 0.000 0.825 42 G HN 1.194 nan 8.290 nan 0.000 0.483 43 R N -1.279 119.231 120.500 0.016 0.000 2.233 43 R HA -0.160 4.182 4.340 0.003 0.000 0.355 43 R C 1.047 177.261 176.300 -0.142 0.000 1.099 43 R CA 1.384 57.374 56.100 -0.183 0.000 0.867 43 R CB -1.415 28.593 30.300 -0.487 0.000 2.603 43 R HN 1.469 nan 8.270 nan 0.000 0.487 44 S N 1.834 117.501 115.700 -0.054 0.000 2.470 44 S HA -0.018 4.453 4.470 0.003 0.000 0.222 44 S C 0.642 175.172 174.600 -0.117 0.000 1.024 44 S CA 0.341 58.517 58.200 -0.041 0.000 0.931 44 S CB 0.088 63.303 63.200 0.024 0.000 0.791 44 S HN 0.648 nan 8.310 nan 0.000 0.513 45 E N 4.557 124.672 120.200 -0.143 0.000 2.415 45 E HA 0.129 4.481 4.350 0.003 0.000 0.260 45 E C -2.298 174.121 176.600 -0.302 0.000 1.016 45 E CA -2.224 54.081 56.400 -0.157 0.000 0.924 45 E CB 0.516 30.171 29.700 -0.074 0.000 0.961 45 E HN 0.263 nan 8.360 nan 0.000 0.459 46 P HA -0.145 nan 4.420 nan 0.000 0.266 46 P C -0.082 177.112 177.300 -0.177 0.000 1.195 46 P CA 0.292 63.261 63.100 -0.218 0.000 0.768 46 P CB 0.400 32.030 31.700 -0.118 0.000 0.838 47 W N 2.262 123.516 121.300 -0.077 0.000 2.358 47 W HA -0.140 4.522 4.660 0.003 0.000 0.303 47 W C 1.191 177.707 176.519 -0.004 0.000 1.208 47 W CA 1.317 58.660 57.345 -0.004 0.000 1.274 47 W CB -0.156 29.380 29.460 0.127 0.000 1.138 47 W HN 0.507 nan 8.180 nan 0.000 0.515 48 S N -3.788 111.997 115.700 0.142 0.000 2.660 48 S HA 0.134 4.606 4.470 0.003 0.000 0.264 48 S C 0.075 174.648 174.600 -0.045 0.000 1.131 48 S CA -0.413 57.826 58.200 0.064 0.000 0.846 48 S CB 0.787 64.065 63.200 0.130 0.000 1.151 48 S HN -0.180 nan 8.310 nan 0.000 0.486 49 S N 0.776 116.458 115.700 -0.030 0.000 2.603 49 S HA 0.069 4.540 4.470 0.003 0.000 0.229 49 S C 1.192 175.735 174.600 -0.096 0.000 0.972 49 S CA 0.658 58.825 58.200 -0.056 0.000 0.935 49 S CB -0.743 62.444 63.200 -0.022 0.000 0.769 49 S HN 0.564 nan 8.310 nan 0.000 0.536 50 N N 2.372 120.996 118.700 -0.127 0.000 2.197 50 N HA -0.077 4.665 4.740 0.003 0.000 0.184 50 N C 1.599 176.791 175.510 -0.530 0.000 1.030 50 N CA 1.211 54.169 53.050 -0.153 0.000 0.851 50 N CB -0.490 38.059 38.487 0.103 0.000 1.003 50 N HN 0.659 nan 8.380 nan 0.000 0.430 51 E N 0.363 119.804 120.200 -1.265 0.000 2.395 51 E HA -0.303 4.049 4.350 0.003 0.000 0.214 51 E C 0.608 176.834 176.600 -0.622 0.000 1.076 51 E CA 1.632 56.997 56.400 -1.725 0.000 0.855 51 E CB -0.365 28.837 29.700 -0.830 0.000 0.745 51 E HN 0.362 nan 8.360 nan 0.000 0.485 52 N N 1.280 119.783 118.700 -0.328 0.000 2.356 52 N HA -0.018 4.723 4.740 0.003 0.000 0.178 52 N C 0.211 175.685 175.510 -0.060 0.000 1.075 52 N CA 0.698 53.664 53.050 -0.140 0.000 0.889 52 N CB 0.101 38.525 38.487 -0.104 0.000 0.999 52 N HN 0.567 nan 8.380 nan 0.000 0.464 53 E N 1.084 121.257 120.200 -0.046 0.000 2.373 53 E HA 0.217 4.569 4.350 0.003 0.000 0.263 53 E C -0.058 176.585 176.600 0.072 0.000 1.073 53 E CA -0.575 55.836 56.400 0.019 0.000 0.894 53 E CB 1.365 31.082 29.700 0.029 0.000 1.008 53 E HN -0.293 nan 8.360 nan 0.000 0.420 54 V N 2.537 122.483 119.914 0.053 0.000 2.814 54 V HA 0.111 4.233 4.120 0.003 0.000 0.307 54 V C 1.578 177.715 176.094 0.072 0.000 1.089 54 V CA 1.569 63.902 62.300 0.055 0.000 1.212 54 V CB 0.129 31.972 31.823 0.033 0.000 0.912 54 V HN 1.076 nan 8.190 nan 0.000 0.497 55 G N 3.673 112.510 108.800 0.062 0.000 2.168 55 G HA2 -0.315 3.647 3.960 0.003 0.000 0.263 55 G HA3 -0.315 3.647 3.960 0.003 0.000 0.263 55 G C 0.006 174.931 174.900 0.040 0.000 0.977 55 G CA 0.383 45.505 45.100 0.036 0.000 0.659 55 G HN 0.954 nan 8.290 nan 0.000 0.533 56 F N 1.578 121.505 119.950 -0.040 0.000 2.471 56 F HA 0.551 5.080 4.527 0.003 0.000 0.353 56 F C 0.336 176.079 175.800 -0.096 0.000 1.113 56 F CA 0.105 58.071 58.000 -0.057 0.000 1.262 56 F CB 0.888 39.866 39.000 -0.037 0.000 1.146 56 F HN 0.611 nan 8.300 nan 0.000 0.578 57 A N 7.781 129.804 122.820 -1.328 0.000 2.402 57 A HA 0.595 4.916 4.320 0.003 0.000 0.291 57 A C -2.757 173.932 177.584 -1.491 0.000 1.051 57 A CA -1.502 49.898 52.037 -1.060 0.000 0.716 57 A CB 0.874 19.530 19.000 -0.574 0.000 1.223 57 A HN 0.576 nan 8.150 nan 0.000 0.425 58 P HA 0.378 nan 4.420 nan 0.000 0.274 58 P C -2.551 174.239 177.300 -0.851 0.000 1.256 58 P CA -0.897 61.508 63.100 -1.157 0.000 0.795 58 P CB -0.061 30.683 31.700 -1.593 0.000 1.038 59 P HA 0.151 nan 4.420 nan 0.000 0.274 59 P C -0.479 176.600 177.300 -0.367 0.000 1.246 59 P CA -0.100 62.773 63.100 -0.379 0.000 0.795 59 P CB 0.314 31.886 31.700 -0.213 0.000 1.006 60 Y N 0.352 120.514 120.300 -0.229 0.000 2.379 60 Y HA 0.182 4.733 4.550 0.003 0.000 0.337 60 Y C -1.293 174.532 175.900 -0.125 0.000 1.238 60 Y CA -1.046 56.948 58.100 -0.176 0.000 1.405 60 Y CB -0.899 37.481 38.460 -0.133 0.000 1.310 60 Y HN 0.320 nan 8.280 nan 0.000 0.569 61 P HA 0.126 nan 4.420 nan 0.000 0.272 61 P C -0.991 176.344 177.300 0.059 0.000 1.230 61 P CA -0.298 62.833 63.100 0.052 0.000 0.788 61 P CB 0.592 32.303 31.700 0.017 0.000 0.949 62 T N 1.252 115.839 114.554 0.055 0.000 2.749 62 T HA 0.139 4.491 4.350 0.003 0.000 0.287 62 T C -0.222 174.492 174.700 0.024 0.000 0.970 62 T CA -0.155 61.967 62.100 0.036 0.000 0.980 62 T CB 0.082 68.974 68.868 0.041 0.000 0.924 62 T HN 0.291 nan 8.240 nan 0.000 0.456 63 D N 3.564 123.967 120.400 0.005 0.000 2.498 63 D HA 0.256 4.897 4.640 0.003 0.000 0.229 63 D C -0.082 176.219 176.300 0.002 0.000 1.188 63 D CA 0.024 54.024 54.000 0.000 0.000 1.028 63 D CB -0.346 40.444 40.800 -0.016 0.000 1.087 63 D HN 0.576 nan 8.370 nan 0.000 0.510 64 S N 0.100 115.805 115.700 0.009 0.000 2.615 64 S HA 0.250 4.722 4.470 0.003 0.000 0.269 64 S C 1.169 175.767 174.600 -0.003 0.000 1.161 64 S CA -0.251 57.950 58.200 0.002 0.000 0.817 64 S CB 0.861 64.063 63.200 0.004 0.000 1.131 64 S HN 0.085 nan 8.310 nan 0.000 0.467 65 V N -0.357 119.546 119.914 -0.018 0.000 2.332 65 V HA -0.097 4.025 4.120 0.003 0.000 0.248 65 V C 2.229 178.289 176.094 -0.056 0.000 1.055 65 V CA 1.978 64.249 62.300 -0.048 0.000 1.038 65 V CB -1.386 30.408 31.823 -0.049 0.000 0.651 65 V HN 0.824 nan 8.190 nan 0.000 0.450 66 L N 2.512 123.723 121.223 -0.021 0.000 2.083 66 L HA 0.153 4.495 4.340 0.003 0.000 0.209 66 L C 2.403 179.290 176.870 0.028 0.000 1.083 66 L CA 2.242 57.082 54.840 0.000 0.000 0.752 66 L CB -1.411 40.658 42.059 0.018 0.000 0.899 66 L HN 0.336 nan 8.230 nan 0.000 0.433 67 G N -1.125 107.697 108.800 0.035 0.000 2.402 67 G HA2 -0.178 3.784 3.960 0.003 0.000 0.216 67 G HA3 -0.178 3.784 3.960 0.003 0.000 0.216 67 G C 1.522 176.472 174.900 0.083 0.000 1.162 67 G CA 0.981 46.121 45.100 0.065 0.000 0.777 67 G HN 0.316 nan 8.290 nan 0.000 0.539 68 V N 0.977 120.926 119.914 0.058 0.000 2.343 68 V HA -0.177 3.944 4.120 0.003 0.000 0.247 68 V C 3.164 179.349 176.094 0.151 0.000 1.051 68 V CA 2.337 64.705 62.300 0.113 0.000 1.036 68 V CB -0.858 31.000 31.823 0.059 0.000 0.654 68 V HN 0.381 nan 8.190 nan 0.000 0.451 69 T N -0.763 113.764 114.554 -0.044 0.000 2.708 69 T HA -0.111 4.241 4.350 0.003 0.000 0.266 69 T C 0.857 175.671 174.700 0.190 0.000 1.037 69 T CA 1.092 63.169 62.100 -0.039 0.000 1.146 69 T CB -0.282 68.525 68.868 -0.101 0.000 0.865 69 T HN 0.473 nan 8.240 nan 0.000 0.435 73 T N 0.480 115.168 114.554 0.222 0.000 2.788 73 T HA -0.105 4.247 4.350 0.003 0.000 0.268 73 T C 0.645 175.271 174.700 -0.124 0.000 1.044 73 T CA 1.376 63.481 62.100 0.008 0.000 1.139 73 T CB -0.339 68.468 68.868 -0.102 0.000 0.867 73 T HN -0.037 nan 8.240 nan 0.000 0.454 78 T N -2.370 112.117 114.554 -0.112 0.000 2.912 78 T HA 0.763 5.115 4.350 0.003 0.000 0.299 78 T C -1.093 173.960 174.700 0.589 0.000 1.052 78 T CA -0.821 61.399 62.100 0.200 0.000 0.996 78 T CB 2.001 70.943 68.868 0.123 0.000 1.070 78 T HN 1.078 nan 8.240 nan 0.000 0.465 79 V N 2.239 122.499 119.914 0.578 0.000 2.638 79 V HA 0.520 4.642 4.120 0.003 0.000 0.306 79 V C 0.061 176.331 176.094 0.294 0.000 1.052 79 V CA -1.151 61.462 62.300 0.521 0.000 0.885 79 V CB 2.048 34.117 31.823 0.411 0.000 0.999 79 V HN 1.059 nan 8.190 nan 0.000 0.424 80 K N 2.895 123.291 120.400 -0.006 0.000 2.412 80 K HA 0.375 4.697 4.320 0.003 0.000 0.281 80 K C -0.669 175.766 176.600 -0.275 0.000 1.027 80 K CA -0.240 55.696 56.287 -0.585 0.000 0.989 80 K CB 1.005 33.187 32.500 -0.530 0.000 0.935 80 K HN 0.501 nan 8.250 nan 0.000 0.475 81 V N 6.816 126.561 119.914 -0.281 0.000 2.432 81 V HA 0.157 4.279 4.120 0.003 0.000 0.271 81 V C 0.315 176.308 176.094 -0.167 0.000 1.046 81 V CA -0.460 61.780 62.300 -0.101 0.000 0.945 81 V CB 0.706 32.549 31.823 0.033 0.000 0.992 81 V HN 0.655 nan 8.190 nan 0.000 0.471 82 L N 6.839 127.989 121.223 -0.122 0.000 2.360 82 L HA 0.369 4.710 4.340 0.003 0.000 0.271 82 L C -1.272 175.497 176.870 -0.169 0.000 1.057 82 L CA -1.619 53.133 54.840 -0.146 0.000 0.803 82 L CB 1.014 43.021 42.059 -0.086 0.000 1.207 82 L HN 0.386 nan 8.230 nan 0.000 0.445 83 P HA -0.138 nan 4.420 nan 0.000 0.216 83 P C 0.612 177.878 177.300 -0.057 0.000 1.150 83 P CA 0.859 63.788 63.100 -0.287 0.000 0.843 83 P CB 0.097 31.539 31.700 -0.429 0.000 0.787 87 D N 2.363 122.840 120.400 0.128 0.000 2.362 87 D HA 0.628 5.269 4.640 0.003 0.000 0.247 87 D C -0.147 176.016 176.300 -0.229 0.000 1.050 87 D CA -0.227 53.775 54.000 0.002 0.000 0.839 87 D CB 2.722 43.493 40.800 -0.049 0.000 1.283 87 D HN 0.558 nan 8.370 nan 0.000 0.477 88 A N 1.408 123.747 122.820 -0.802 0.000 2.366 88 A HA 0.585 4.907 4.320 0.003 0.000 0.272 88 A C 0.177 177.475 177.584 -0.477 0.000 1.135 88 A CA -0.395 51.131 52.037 -0.852 0.000 0.804 88 A CB 0.395 18.483 19.000 -1.520 0.000 1.064 88 A HN 0.417 nan 8.150 nan 0.000 0.499 89 V N 0.916 120.663 119.914 -0.279 0.000 3.040 89 V HA 0.894 5.016 4.120 0.003 0.000 0.312 89 V C -0.428 175.676 176.094 0.017 0.000 1.115 89 V CA -0.827 61.403 62.300 -0.118 0.000 0.998 89 V CB 1.510 33.242 31.823 -0.152 0.000 1.042 89 V HN 1.149 nan 8.190 nan 0.000 0.433 90 I N -1.909 118.764 120.570 0.173 0.000 2.969 90 I HA 0.806 4.978 4.170 0.003 0.000 0.307 90 I C -2.996 173.294 176.117 0.288 0.000 1.149 90 I CA -2.800 58.626 61.300 0.211 0.000 1.008 90 I CB 2.305 40.380 38.000 0.124 0.000 1.232 90 I HN 0.379 nan 8.210 nan 0.000 0.435 91 P HA 0.094 nan 4.420 nan 0.000 0.265 91 P C -1.126 176.183 177.300 0.015 0.000 1.193 91 P CA -0.040 63.051 63.100 -0.014 0.000 0.765 91 P CB 0.415 32.098 31.700 -0.027 0.000 0.823 92 R N 3.228 123.697 120.500 -0.053 0.000 2.254 92 R HA 0.424 4.766 4.340 0.003 0.000 0.318 92 R C -0.336 175.940 176.300 -0.040 0.000 1.031 92 R CA -0.611 55.495 56.100 0.010 0.000 0.905 92 R CB 0.400 30.724 30.300 0.040 0.000 1.050 92 R HN 0.236 nan 8.270 nan 0.000 0.456 93 R N 3.230 123.744 120.500 0.022 0.000 2.467 93 R HA 0.233 4.574 4.340 0.003 0.000 0.299 93 R C -1.709 174.640 176.300 0.082 0.000 1.120 93 R CA -0.548 55.573 56.100 0.036 0.000 0.940 93 R CB 0.773 31.136 30.300 0.105 0.000 1.161 93 R HN 0.567 nan 8.270 nan 0.000 0.506 94 D N 3.096 123.536 120.400 0.067 0.000 2.312 94 D HA 0.076 4.718 4.640 0.003 0.000 0.252 94 D C -0.682 175.743 176.300 0.208 0.000 1.150 94 D CA 0.002 54.080 54.000 0.131 0.000 0.870 94 D CB 0.449 41.353 40.800 0.174 0.000 1.153 94 D HN 0.430 nan 8.370 nan 0.000 0.457 95 W N 2.538 123.868 121.300 0.051 0.000 2.264 95 W HA 0.312 4.972 4.660 0.001 0.000 0.331 95 W C 1.410 177.997 176.519 0.113 0.000 1.364 95 W CA 0.934 58.336 57.345 0.095 0.000 1.253 95 W CB 0.466 29.859 29.460 -0.111 0.000 1.215 95 W HN 0.651 nan 8.180 nan 0.000 0.561 96 G N 3.756 112.206 108.800 -0.584 0.000 2.155 96 G HA2 -0.354 3.608 3.960 0.003 0.000 0.257 96 G HA3 -0.354 3.608 3.960 0.003 0.000 0.257 96 G C -0.085 174.395 174.900 -0.700 0.000 0.983 96 G CA 0.146 44.811 45.100 -0.725 0.000 0.676 96 G HN 0.655 nan 8.290 nan 0.000 0.528 97 D N 1.206 121.208 120.400 -0.663 0.000 2.374 97 D HA 0.423 5.064 4.640 0.003 0.000 0.240 97 D C 1.936 177.907 176.300 -0.549 0.000 1.229 97 D CA 0.516 54.009 54.000 -0.846 0.000 0.895 97 D CB 0.367 40.946 40.800 -0.368 0.000 1.046 97 D HN 0.282 nan 8.370 nan 0.000 0.498 98 T N 0.940 115.158 114.554 -0.561 0.000 3.227 98 T HA 0.002 4.354 4.350 0.003 0.000 0.257 98 T C 1.602 176.083 174.700 -0.365 0.000 1.162 98 T CA 0.242 62.103 62.100 -0.399 0.000 1.051 98 T CB 0.003 68.702 68.868 -0.282 0.000 0.953 98 T HN 0.206 nan 8.240 nan 0.000 0.535 99 R N -0.392 119.822 120.500 -0.477 0.000 2.200 99 R HA 0.245 4.587 4.340 0.003 0.000 0.208 99 R C -0.413 175.325 176.300 -0.937 0.000 1.033 99 R CA 0.629 56.296 56.100 -0.721 0.000 1.000 99 R CB 0.117 29.845 30.300 -0.954 0.000 0.906 99 R HN 0.539 nan 8.270 nan 0.000 0.462 100 Y N -1.232 118.958 120.300 -0.183 0.000 2.602 100 Y HA 0.440 4.993 4.550 0.004 0.000 0.342 100 Y C -2.133 173.655 175.900 -0.187 0.000 1.029 100 Y CA -3.570 54.437 58.100 -0.154 0.000 1.080 100 Y CB 0.415 38.797 38.460 -0.130 0.000 1.284 100 Y HN -0.209 nan 8.280 nan 0.000 0.485 101 P HA 0.002 nan 4.420 nan 0.000 0.270 101 P C -0.654 176.556 177.300 -0.149 0.000 1.227 101 P CA 0.238 63.289 63.100 -0.082 0.000 0.788 101 P CB 0.330 31.999 31.700 -0.051 0.000 0.926 102 D N -0.407 119.872 120.400 -0.202 0.000 2.697 102 D HA -0.138 4.504 4.640 0.003 0.000 0.235 102 D C -1.268 174.732 176.300 -0.500 0.000 1.167 102 D CA 0.360 54.171 54.000 -0.315 0.000 0.656 102 D CB -0.753 39.876 40.800 -0.285 0.000 1.025 102 D HN 0.406 nan 8.370 nan 0.000 0.419 103 P HA -0.162 nan 4.420 nan 0.000 0.222 103 P C 0.742 177.328 177.300 -1.191 0.000 1.147 103 P CA 1.336 63.919 63.100 -0.860 0.000 0.790 103 P CB 0.034 31.098 31.700 -1.060 0.000 0.780 104 Y N -1.741 118.168 120.300 -0.652 0.000 2.563 104 Y HA 0.296 4.848 4.550 0.002 0.000 0.250 104 Y C 0.631 176.128 175.900 -0.672 0.000 1.126 104 Y CA -0.249 57.454 58.100 -0.662 0.000 1.231 104 Y CB -0.040 38.176 38.460 -0.406 0.000 1.288 104 Y HN -0.243 nan 8.280 nan 0.000 0.537 105 T N 2.123 116.187 114.554 -0.818 0.000 2.779 105 T HA 0.593 4.945 4.350 0.003 0.000 0.280 105 T C -0.911 173.250 174.700 -0.897 0.000 0.987 105 T CA -0.248 61.531 62.100 -0.534 0.000 0.966 105 T CB 0.768 69.516 68.868 -0.200 0.000 0.933 105 T HN -0.142 nan 8.240 nan 0.000 0.442 106 F N 0.980 121.085 119.950 0.258 0.000 2.664 106 F HA 0.703 5.231 4.527 0.002 0.000 0.329 106 F C 0.567 176.502 175.800 0.224 0.000 1.090 106 F CA -1.410 56.731 58.000 0.234 0.000 0.978 106 F CB 1.709 40.873 39.000 0.275 0.000 1.378 106 F HN 0.176 nan 8.300 nan 0.000 0.495 107 R N 0.298 121.007 120.500 0.349 0.000 2.854 107 R HA 0.623 4.965 4.340 0.003 0.000 0.271 107 R C -1.055 175.343 176.300 0.164 0.000 0.996 107 R CA -1.179 55.051 56.100 0.217 0.000 0.961 107 R CB 2.252 32.647 30.300 0.158 0.000 1.182 107 R HN 0.518 nan 8.270 nan 0.000 0.479 108 I N 2.857 123.493 120.570 0.110 0.000 2.752 108 I HA -0.216 3.956 4.170 0.003 0.000 0.289 108 I C 0.394 176.560 176.117 0.081 0.000 1.197 108 I CA 0.839 62.174 61.300 0.058 0.000 1.432 108 I CB 0.107 38.132 38.000 0.042 0.000 1.359 108 I HN 0.771 nan 8.210 nan 0.000 0.571 109 N N 2.362 121.108 118.700 0.076 0.000 2.984 109 N HA -0.151 4.591 4.740 0.003 0.000 0.227 109 N C -0.299 175.294 175.510 0.139 0.000 0.903 109 N CA 0.667 53.778 53.050 0.103 0.000 0.995 109 N CB -1.101 37.441 38.487 0.092 0.000 1.065 109 N HN 0.608 nan 8.380 nan 0.000 0.585 110 D N 1.305 121.805 120.400 0.168 0.000 2.414 110 D HA 0.171 4.812 4.640 0.003 0.000 0.242 110 D C 0.798 177.245 176.300 0.244 0.000 1.129 110 D CA 0.294 54.428 54.000 0.222 0.000 0.885 110 D CB 0.622 41.616 40.800 0.324 0.000 1.198 110 D HN 0.111 nan 8.370 nan 0.000 0.437 111 I N 2.946 123.647 120.570 0.217 0.000 2.330 111 I HA 0.195 4.366 4.170 0.003 0.000 0.289 111 I C 0.258 176.491 176.117 0.193 0.000 1.001 111 I CA -0.798 60.628 61.300 0.211 0.000 1.193 111 I CB 0.802 38.907 38.000 0.174 0.000 1.345 111 I HN 0.064 nan 8.210 nan 0.000 0.461 112 V N 5.622 125.650 119.914 0.190 0.000 2.864 112 V HA 0.761 4.882 4.120 0.003 0.000 0.314 112 V C -0.475 175.666 176.094 0.078 0.000 1.073 112 V CA -0.644 61.720 62.300 0.107 0.000 0.956 112 V CB 2.290 34.089 31.823 -0.039 0.000 1.023 112 V HN 0.314 nan 8.190 nan 0.000 0.435 113 V N 2.342 122.294 119.914 0.063 0.000 2.483 113 V HA 0.646 4.768 4.120 0.003 0.000 0.295 113 V C 0.074 176.178 176.094 0.017 0.000 1.035 113 V CA -0.123 62.194 62.300 0.028 0.000 0.896 113 V CB 1.320 33.135 31.823 -0.013 0.000 0.986 113 V HN 1.205 nan 8.190 nan 0.000 0.447 114 C N 2.697 122.001 119.300 0.007 0.000 3.044 114 C HA 0.589 5.051 4.460 0.003 0.000 0.315 114 C C 0.888 175.819 174.990 -0.098 0.000 1.320 114 C CA -0.768 58.218 59.018 -0.053 0.000 1.582 114 C CB 1.314 28.993 27.740 -0.101 0.000 2.039 114 C HN 1.039 nan 8.230 nan 0.000 0.466 115 N N 0.315 118.927 118.700 -0.146 0.000 2.754 115 N HA -0.167 4.575 4.740 0.003 0.000 0.248 115 N C 0.678 176.034 175.510 -0.257 0.000 1.093 115 N CA 1.037 54.006 53.050 -0.135 0.000 0.699 115 N CB -0.835 37.641 38.487 -0.018 0.000 1.016 115 N HN 0.899 nan 8.380 nan 0.000 0.552 116 S N -2.606 112.778 115.700 -0.527 0.000 2.603 116 S HA 0.745 5.217 4.470 0.003 0.000 0.232 116 S C 0.435 174.655 174.600 -0.633 0.000 1.016 116 S CA 0.383 57.968 58.200 -1.026 0.000 0.976 116 S CB 1.051 63.256 63.200 -1.659 0.000 0.921 116 S HN 0.830 nan 8.310 nan 0.000 0.516 117 A N 1.135 123.622 122.820 -0.555 0.000 2.515 117 A HA 0.712 5.034 4.320 0.003 0.000 0.292 117 A C -2.725 174.541 177.584 -0.529 0.000 1.065 117 A CA -1.104 50.571 52.037 -0.604 0.000 0.641 117 A CB -0.198 18.163 19.000 -1.064 0.000 1.306 117 A HN -0.019 nan 8.150 nan 0.000 0.441 118 P HA -0.164 nan 4.420 nan 0.000 0.215 118 P C 1.084 178.317 177.300 -0.112 0.000 1.157 118 P CA 2.254 65.250 63.100 -0.175 0.000 0.868 118 P CB -0.308 31.352 31.700 -0.066 0.000 0.788 119 Y N -2.862 117.472 120.300 0.056 0.000 2.716 119 Y HA 0.084 4.635 4.550 0.002 0.000 0.302 119 Y C 1.493 177.515 175.900 0.203 0.000 1.160 119 Y CA 0.310 58.486 58.100 0.126 0.000 1.362 119 Y CB -1.073 37.449 38.460 0.102 0.000 0.988 119 Y HN -0.068 nan 8.280 nan 0.000 0.546 120 N N 0.376 119.065 118.700 -0.019 0.000 2.129 120 N HA 0.224 4.965 4.740 0.003 0.000 0.222 120 N C 0.019 175.455 175.510 -0.124 0.000 1.303 120 N CA 0.456 53.514 53.050 0.014 0.000 0.897 120 N CB 0.440 38.850 38.487 -0.127 0.000 1.093 120 N HN 0.292 nan 8.380 nan 0.000 0.501 121 A N 0.610 123.348 122.820 -0.137 0.000 2.567 121 A HA 0.252 4.574 4.320 0.003 0.000 0.240 121 A C 1.232 178.748 177.584 -0.114 0.000 1.053 121 A CA 1.249 53.216 52.037 -0.117 0.000 0.755 121 A CB -0.049 18.897 19.000 -0.090 0.000 0.978 121 A HN 0.410 nan 8.150 nan 0.000 0.507 122 T N -1.248 113.243 114.554 -0.106 0.000 3.028 122 T HA 0.338 4.689 4.350 0.003 0.000 0.262 122 T C 0.048 174.704 174.700 -0.073 0.000 0.916 122 T CA 0.501 62.533 62.100 -0.113 0.000 0.873 122 T CB -0.011 68.764 68.868 -0.156 0.000 1.232 122 T HN 0.767 nan 8.240 nan 0.000 0.529 123 E N 1.282 121.452 120.200 -0.049 0.000 2.454 123 E HA 0.413 4.765 4.350 0.003 0.000 0.315 123 E C -1.437 175.153 176.600 -0.017 0.000 0.907 123 E CA -0.305 56.076 56.400 -0.032 0.000 0.797 123 E CB 1.582 31.267 29.700 -0.026 0.000 1.396 123 E HN 0.210 nan 8.360 nan 0.000 0.389 124 S N 1.590 117.280 115.700 -0.017 0.000 2.564 124 S HA 0.495 4.967 4.470 0.003 0.000 0.278 124 S C 1.028 175.624 174.600 -0.006 0.000 1.333 124 S CA 0.664 58.859 58.200 -0.009 0.000 1.048 124 S CB 1.279 64.472 63.200 -0.011 0.000 0.900 124 S HN 0.934 nan 8.310 nan 0.000 0.505 125 G N 0.636 109.436 108.800 -0.001 0.000 2.157 125 G HA2 0.041 4.003 3.960 0.003 0.000 0.239 125 G HA3 0.041 4.003 3.960 0.003 0.000 0.239 125 G C -0.069 174.830 174.900 -0.002 0.000 0.982 125 G CA -0.091 45.007 45.100 -0.004 0.000 0.650 125 G HN 1.211 nan 8.290 nan 0.000 0.527 126 A N -0.759 122.067 122.820 0.010 0.000 2.498 126 A HA 0.971 5.292 4.320 0.003 0.000 0.298 126 A C 0.702 178.315 177.584 0.048 0.000 1.075 126 A CA 0.607 52.656 52.037 0.020 0.000 0.714 126 A CB 1.191 20.204 19.000 0.021 0.000 1.299 126 A HN 1.657 nan 8.150 nan 0.000 0.407 127 G N -0.370 108.459 108.800 0.049 0.000 2.504 127 G HA2 0.442 4.404 3.960 0.003 0.000 0.257 127 G HA3 0.442 4.404 3.960 0.003 0.000 0.257 127 G C -0.537 174.503 174.900 0.233 0.000 1.451 127 G CA -0.633 44.519 45.100 0.087 0.000 1.059 127 G HN 0.606 nan 8.290 nan 0.000 0.550 128 W N -0.284 120.985 121.300 -0.052 0.000 2.193 128 W HA 0.468 5.128 4.660 0.001 0.000 0.338 128 W C 0.086 176.549 176.519 -0.094 0.000 1.310 128 W CA -0.392 56.916 57.345 -0.060 0.000 1.243 128 W CB -0.281 29.142 29.460 -0.060 0.000 1.165 128 W HN 0.030 nan 8.180 nan 0.000 0.566 129 L N 3.266 124.558 121.223 0.114 0.000 2.333 129 L HA 0.476 4.818 4.340 0.003 0.000 0.280 129 L C -0.394 176.345 176.870 -0.218 0.000 1.004 129 L CA -1.089 53.738 54.840 -0.022 0.000 0.820 129 L CB 1.312 43.448 42.059 0.128 0.000 1.247 129 L HN -0.072 nan 8.230 nan 0.000 0.416 130 V N 3.273 122.855 119.914 -0.553 0.000 2.427 130 V HA 0.459 4.581 4.120 0.003 0.000 0.286 130 V C -0.761 174.928 176.094 -0.675 0.000 1.034 130 V CA -0.527 61.453 62.300 -0.533 0.000 0.893 130 V CB 1.188 32.562 31.823 -0.748 0.000 0.982 130 V HN 0.442 nan 8.190 nan 0.000 0.452 131 Y N 2.827 123.099 120.300 -0.047 0.000 2.570 131 Y HA 0.715 5.265 4.550 0.001 0.000 0.345 131 Y C 0.154 176.185 175.900 0.219 0.000 1.014 131 Y CA -1.020 57.125 58.100 0.076 0.000 1.063 131 Y CB 1.902 40.362 38.460 -0.001 0.000 1.272 131 Y HN 0.541 nan 8.280 nan 0.000 0.477 132 R N 1.114 121.897 120.500 0.471 0.000 2.534 132 R HA 0.602 4.944 4.340 0.003 0.000 0.301 132 R C -1.481 175.059 176.300 0.401 0.000 0.961 132 R CA -0.563 55.764 56.100 0.379 0.000 0.871 132 R CB 1.289 31.728 30.300 0.232 0.000 1.170 132 R HN 0.905 nan 8.270 nan 0.000 0.446 133 C N 6.651 126.068 119.300 0.194 0.000 2.566 133 C HA 0.254 4.716 4.460 0.003 0.000 0.393 133 C C 1.405 176.334 174.990 -0.101 0.000 1.309 133 C CA -0.450 58.405 59.018 -0.272 0.000 1.801 133 C CB -1.002 26.484 27.740 -0.424 0.000 2.493 133 C HN 0.987 nan 8.230 nan 0.000 0.575 134 L N 3.194 124.347 121.223 -0.117 0.000 2.357 134 L HA 0.330 4.671 4.340 0.003 0.000 0.211 134 L C 0.612 177.439 176.870 -0.071 0.000 1.075 134 L CA 0.769 55.585 54.840 -0.040 0.000 0.830 134 L CB -0.183 41.880 42.059 0.007 0.000 0.996 134 L HN 0.653 nan 8.230 nan 0.000 0.467 135 D N -1.236 119.086 120.400 -0.130 0.000 2.599 135 D HA 0.497 5.139 4.640 0.003 0.000 0.252 135 D C -1.186 175.003 176.300 -0.184 0.000 1.232 135 D CA -0.186 53.739 54.000 -0.126 0.000 0.819 135 D CB 2.826 43.562 40.800 -0.105 0.000 1.401 135 D HN -0.166 nan 8.370 nan 0.000 0.429 136 V N -1.842 117.948 119.914 -0.207 0.000 3.158 136 V HA 0.793 4.914 4.120 0.003 0.000 0.311 136 V C -2.711 173.184 176.094 -0.333 0.000 1.181 136 V CA -2.340 59.724 62.300 -0.395 0.000 1.054 136 V CB 1.409 33.117 31.823 -0.192 0.000 1.085 136 V HN 0.390 nan 8.190 nan 0.000 0.446 137 P HA 0.173 nan 4.420 nan 0.000 0.266 137 P C -0.328 176.959 177.300 -0.022 0.000 1.195 137 P CA 0.401 63.396 63.100 -0.175 0.000 0.768 137 P CB 0.326 31.941 31.700 -0.142 0.000 0.838 138 D N -0.642 119.730 120.400 -0.047 0.000 2.263 138 D HA -0.084 4.558 4.640 0.003 0.000 0.208 138 D C 0.288 176.684 176.300 0.159 0.000 0.971 138 D CA 1.412 55.364 54.000 -0.080 0.000 0.867 138 D CB -0.335 40.413 40.800 -0.087 0.000 0.929 138 D HN 0.348 nan 8.370 nan 0.000 0.492 139 T N 0.105 114.802 114.554 0.239 0.000 2.889 139 T HA 0.601 4.953 4.350 0.003 0.000 0.291 139 T C 0.427 175.344 174.700 0.362 0.000 0.995 139 T CA 0.004 62.288 62.100 0.306 0.000 1.092 139 T CB 1.561 70.512 68.868 0.139 0.000 0.954 139 T HN 0.250 nan 8.240 nan 0.000 0.506 143 S N 1.791 117.494 115.700 0.005 0.000 2.399 143 S HA -0.019 4.453 4.470 0.003 0.000 0.231 143 S C 0.518 175.123 174.600 0.009 0.000 1.022 143 S CA 1.300 59.499 58.200 -0.000 0.000 0.983 143 S CB -0.349 62.865 63.200 0.022 0.000 0.803 143 S HN 0.660 nan 8.310 nan 0.000 0.480 144 I N 2.363 122.952 120.570 0.032 0.000 2.257 144 I HA 0.387 4.559 4.170 0.003 0.000 0.290 144 I C 1.503 177.637 176.117 0.028 0.000 1.137 144 I CA -0.070 61.249 61.300 0.030 0.000 1.255 144 I CB 0.275 38.301 38.000 0.043 0.000 1.485 144 I HN 0.263 nan 8.210 nan 0.000 0.534 145 A N 3.528 126.352 122.820 0.006 0.000 1.942 145 A HA -0.359 3.963 4.320 0.003 0.000 0.227 145 A C 2.441 180.033 177.584 0.013 0.000 1.445 145 A CA 2.910 54.944 52.037 -0.004 0.000 0.704 145 A CB -1.045 17.948 19.000 -0.011 0.000 0.841 145 A HN 0.641 nan 8.150 nan 0.000 0.495 146 S N -0.772 114.941 115.700 0.022 0.000 2.402 146 S HA -0.078 4.393 4.470 0.003 0.000 0.233 146 S C 0.528 175.158 174.600 0.049 0.000 1.030 146 S CA 1.087 59.305 58.200 0.029 0.000 1.003 146 S CB -0.588 62.628 63.200 0.025 0.000 0.813 146 S HN 0.345 nan 8.310 nan 0.000 0.477 147 L N 3.025 124.291 121.223 0.071 0.000 2.315 147 L HA 0.230 4.571 4.340 0.003 0.000 0.283 147 L C 1.373 178.353 176.870 0.183 0.000 1.089 147 L CA 0.311 55.218 54.840 0.112 0.000 0.833 147 L CB 0.333 42.466 42.059 0.125 0.000 1.170 147 L HN 0.248 nan 8.230 nan 0.000 0.442 148 T N -2.652 112.006 114.554 0.172 0.000 3.092 148 T HA 0.173 4.525 4.350 0.003 0.000 0.258 148 T C 0.218 175.094 174.700 0.293 0.000 1.031 148 T CA -0.389 61.852 62.100 0.236 0.000 0.925 148 T CB -0.254 68.692 68.868 0.130 0.000 1.036 148 T HN 0.436 nan 8.240 nan 0.000 0.544 149 D N 0.800 121.303 120.400 0.172 0.000 2.344 149 D HA 0.338 4.980 4.640 0.003 0.000 0.239 149 D C 1.123 177.248 176.300 -0.291 0.000 1.064 149 D CA -0.757 53.219 54.000 -0.040 0.000 0.829 149 D CB 1.687 42.460 40.800 -0.046 0.000 1.129 149 D HN -0.034 nan 8.370 nan 0.000 0.506 150 K N 2.759 122.601 120.400 -0.929 0.000 2.015 150 K HA -0.227 4.095 4.320 0.003 0.000 0.216 150 K C 0.748 177.013 176.600 -0.559 0.000 1.052 150 K CA 1.839 57.282 56.287 -1.407 0.000 0.937 150 K CB 0.041 31.518 32.500 -1.705 0.000 0.719 150 K HN 0.551 nan 8.250 nan 0.000 0.446 151 D N 0.192 120.358 120.400 -0.388 0.000 2.158 151 D HA -0.193 4.449 4.640 0.003 0.000 0.197 151 D C 1.913 178.137 176.300 -0.128 0.000 0.995 151 D CA 1.326 55.197 54.000 -0.215 0.000 0.846 151 D CB -0.116 40.585 40.800 -0.165 0.000 0.941 151 D HN 0.371 nan 8.370 nan 0.000 0.456 152 E N 0.579 120.716 120.200 -0.105 0.000 2.072 152 E HA -0.122 4.229 4.350 0.003 0.000 0.190 152 E C 2.117 178.714 176.600 -0.005 0.000 0.982 152 E CA 0.700 57.077 56.400 -0.040 0.000 0.803 152 E CB -0.592 29.098 29.700 -0.017 0.000 0.755 152 E HN 0.236 nan 8.360 nan 0.000 0.453 153 c N 0.099 118.707 118.600 0.014 0.000 2.413 153 c HA -0.114 4.457 4.570 0.003 0.000 0.277 153 c C 2.504 176.634 174.090 0.066 0.000 1.228 153 c CA 1.123 57.513 56.329 0.102 0.000 1.731 153 c CB -1.261 41.418 42.510 0.281 0.000 2.042 153 c HN 0.552 nan 8.230 nan 0.000 0.468 154 L N 0.751 121.983 121.223 0.015 0.000 2.056 154 L HA -0.124 4.218 4.340 0.003 0.000 0.207 154 L C 2.783 179.656 176.870 0.004 0.000 1.078 154 L CA 2.029 56.876 54.840 0.011 0.000 0.749 154 L CB -0.966 41.073 42.059 -0.033 0.000 0.901 154 L HN 0.442 nan 8.230 nan 0.000 0.433 155 K N 1.115 121.508 120.400 -0.012 0.000 2.063 155 K HA -0.170 4.152 4.320 0.003 0.000 0.208 155 K C 1.760 178.364 176.600 0.007 0.000 1.048 155 K CA 1.398 57.680 56.287 -0.008 0.000 0.928 155 K CB -0.097 32.392 32.500 -0.017 0.000 0.713 155 K HN 0.277 nan 8.250 nan 0.000 0.442 156 L N 0.337 121.569 121.223 0.016 0.000 2.660 156 L HA 0.135 4.476 4.340 0.003 0.000 0.238 156 L C 0.874 177.762 176.870 0.030 0.000 1.161 156 L CA 0.373 55.226 54.840 0.023 0.000 0.937 156 L CB -0.019 42.056 42.059 0.027 0.000 1.122 156 L HN 0.619 nan 8.230 nan 0.000 0.435 157 G N -0.066 108.754 108.800 0.032 0.000 2.143 157 G HA2 -0.237 3.725 3.960 0.003 0.000 0.248 157 G HA3 -0.237 3.725 3.960 0.003 0.000 0.248 157 G C 0.552 175.482 174.900 0.050 0.000 0.991 157 G CA -0.010 45.113 45.100 0.038 0.000 0.689 157 G HN 0.539 nan 8.290 nan 0.000 0.522 158 G N -0.763 108.075 108.800 0.064 0.000 2.580 158 G HA2 0.582 4.543 3.960 0.003 0.000 0.278 158 G HA3 0.582 4.543 3.960 0.003 0.000 0.278 158 G C -0.161 174.803 174.900 0.106 0.000 1.212 158 G CA -0.538 44.612 45.100 0.083 0.000 0.939 158 G HN 0.394 nan 8.290 nan 0.000 0.513 159 K N -0.009 120.460 120.400 0.115 0.000 2.323 159 K HA 0.169 4.491 4.320 0.003 0.000 0.259 159 K C -1.234 175.479 176.600 0.189 0.000 0.947 159 K CA -0.622 55.745 56.287 0.133 0.000 0.819 159 K CB 2.398 34.949 32.500 0.085 0.000 1.109 159 K HN 0.565 nan 8.250 nan 0.000 0.429 160 W N 4.111 125.412 121.300 0.001 0.000 2.316 160 W HA 0.209 4.870 4.660 0.001 0.000 0.308 160 W C -1.049 175.468 176.519 -0.004 0.000 1.106 160 W CA -0.264 57.076 57.345 -0.008 0.000 1.262 160 W CB 1.452 30.899 29.460 -0.022 0.000 1.233 160 W HN 0.426 nan 8.180 nan 0.000 0.447 161 T N 9.063 123.391 114.554 -0.376 0.000 2.738 161 T HA 0.204 4.556 4.350 0.003 0.000 0.298 161 T C -2.068 172.385 174.700 -0.412 0.000 0.962 161 T CA -0.962 60.975 62.100 -0.271 0.000 0.972 161 T CB 1.114 69.846 68.868 -0.227 0.000 0.928 161 T HN 0.221 nan 8.240 nan 0.000 0.474 162 P HA 0.148 nan 4.420 nan 0.000 0.272 162 P C 0.606 177.884 177.300 -0.037 0.000 1.223 162 P CA -0.357 62.733 63.100 -0.015 0.000 0.784 162 P CB 1.024 32.757 31.700 0.055 0.000 0.923 163 S N 0.930 116.621 115.700 -0.016 0.000 2.470 163 S HA 0.196 4.668 4.470 0.003 0.000 0.222 163 S C 1.049 175.678 174.600 0.048 0.000 1.024 163 S CA -0.076 58.117 58.200 -0.011 0.000 0.931 163 S CB -0.327 62.861 63.200 -0.021 0.000 0.791 163 S HN 0.662 nan 8.310 nan 0.000 0.513 164 A N 2.591 125.466 122.820 0.092 0.000 2.309 164 A HA 0.677 4.999 4.320 0.003 0.000 0.298 164 A C 0.322 178.080 177.584 0.289 0.000 1.165 164 A CA -0.997 51.127 52.037 0.146 0.000 0.821 164 A CB 0.409 19.489 19.000 0.134 0.000 1.102 164 A HN 0.629 nan 8.150 nan 0.000 0.500 165 R N 1.756 122.409 120.500 0.255 0.000 2.577 165 R HA 0.583 4.925 4.340 0.003 0.000 0.269 165 R C 0.511 177.037 176.300 0.376 0.000 1.084 165 R CA 0.199 56.469 56.100 0.282 0.000 1.163 165 R CB 0.274 30.643 30.300 0.115 0.000 1.100 165 R HN 0.519 nan 8.270 nan 0.000 0.547 169 P HA 0.347 nan 4.420 nan 0.000 0.276 169 P C -2.540 174.092 177.300 -1.113 0.000 1.230 169 P CA -1.245 60.701 63.100 -1.924 0.000 0.776 169 P CB -0.255 30.410 31.700 -1.725 0.000 0.888 170 P HA 0.044 nan 4.420 nan 0.000 0.268 170 P C -0.320 176.423 177.300 -0.928 0.000 1.204 170 P CA 0.539 62.956 63.100 -1.137 0.000 0.768 170 P CB 0.703 31.320 31.700 -1.803 0.000 0.842 171 E N 1.246 121.141 120.200 -0.507 0.000 2.359 171 E HA 0.633 4.985 4.350 0.003 0.000 0.266 171 E C 0.063 176.613 176.600 -0.082 0.000 0.920 171 E CA -1.183 55.069 56.400 -0.246 0.000 0.788 171 E CB 1.351 30.930 29.700 -0.203 0.000 1.279 171 E HN 0.606 nan 8.360 nan 0.000 0.438 172 G N 0.885 109.673 108.800 -0.020 0.000 2.750 172 G HA2 -0.303 3.658 3.960 0.003 0.000 0.228 172 G HA3 -0.303 3.658 3.960 0.003 0.000 0.228 172 G C 0.066 174.906 174.900 -0.099 0.000 1.367 172 G CA 0.107 45.169 45.100 -0.064 0.000 0.871 172 G HN 0.602 nan 8.290 nan 0.000 0.560 173 R N 0.669 121.015 120.500 -0.256 0.000 2.334 173 R HA 0.431 4.773 4.340 0.003 0.000 0.212 173 R C 1.654 177.949 176.300 -0.009 0.000 0.897 173 R CA 0.965 56.796 56.100 -0.449 0.000 1.056 173 R CB 0.240 30.162 30.300 -0.630 0.000 1.046 173 R HN 2.183 nan 8.270 nan 0.000 0.513 174 G N 1.804 110.619 108.800 0.025 0.000 2.645 174 G HA2 -0.329 3.633 3.960 0.003 0.000 0.239 174 G HA3 -0.329 3.633 3.960 0.003 0.000 0.239 174 G C -0.438 174.498 174.900 0.060 0.000 1.331 174 G CA -0.078 45.067 45.100 0.076 0.000 0.890 174 G HN 0.318 nan 8.290 nan 0.000 0.572 175 D N 0.002 120.447 120.400 0.074 0.000 2.278 175 D HA 0.380 5.022 4.640 0.003 0.000 0.234 175 D C 1.946 178.279 176.300 0.055 0.000 1.344 175 D CA 1.131 55.166 54.000 0.057 0.000 0.892 175 D CB 0.157 40.993 40.800 0.061 0.000 1.204 175 D HN 1.215 nan 8.370 nan 0.000 0.489 176 A N 0.748 123.592 122.820 0.040 0.000 2.019 176 A HA -0.165 4.157 4.320 0.003 0.000 0.219 176 A C 1.603 179.211 177.584 0.039 0.000 1.164 176 A CA 1.792 53.850 52.037 0.035 0.000 0.644 176 A CB -0.553 18.461 19.000 0.023 0.000 0.805 176 A HN 0.706 nan 8.150 nan 0.000 0.449 177 E N -1.460 118.766 120.200 0.044 0.000 2.479 177 E HA 0.378 4.729 4.350 0.003 0.000 0.193 177 E C 0.964 177.613 176.600 0.083 0.000 1.049 177 E CA 0.246 56.672 56.400 0.043 0.000 0.870 177 E CB -0.166 29.554 29.700 0.032 0.000 0.944 177 E HN 0.650 nan 8.360 nan 0.000 0.492 178 G N 1.391 110.258 108.800 0.113 0.000 2.148 178 G HA2 -0.280 3.681 3.960 0.003 0.000 0.254 178 G HA3 -0.280 3.681 3.960 0.003 0.000 0.254 178 G C 0.251 175.275 174.900 0.206 0.000 0.981 178 G CA 0.426 45.639 45.100 0.188 0.000 0.670 178 G HN 0.305 nan 8.290 nan 0.000 0.528 179 T N 0.753 115.397 114.554 0.149 0.000 2.884 179 T HA 0.590 4.941 4.350 0.003 0.000 0.298 179 T C 0.485 175.279 174.700 0.158 0.000 0.998 179 T CA 0.351 62.542 62.100 0.152 0.000 1.124 179 T CB 1.411 70.340 68.868 0.100 0.000 0.931 179 T HN 0.349 nan 8.240 nan 0.000 0.531 180 I N 2.658 123.346 120.570 0.197 0.000 2.499 180 I HA 0.309 4.480 4.170 0.003 0.000 0.288 180 I C -0.042 176.189 176.117 0.190 0.000 1.048 180 I CA -0.579 60.826 61.300 0.176 0.000 1.062 180 I CB 2.197 40.306 38.000 0.181 0.000 1.238 180 I HN 0.554 nan 8.210 nan 0.000 0.426 181 E N 6.957 127.238 120.200 0.134 0.000 2.183 181 E HA 0.271 4.623 4.350 0.003 0.000 0.250 181 E C -1.836 174.837 176.600 0.121 0.000 0.901 181 E CA -1.471 55.008 56.400 0.132 0.000 0.741 181 E CB 1.547 31.300 29.700 0.087 0.000 1.182 181 E HN 0.411 nan 8.360 nan 0.000 0.425 182 P HA -0.057 nan 4.420 nan 0.000 0.220 182 P C 0.701 178.067 177.300 0.110 0.000 1.148 182 P CA 0.900 64.074 63.100 0.123 0.000 0.803 182 P CB 0.308 32.113 31.700 0.176 0.000 0.782 183 G N 0.049 108.926 108.800 0.128 0.000 2.134 183 G HA2 -0.163 3.799 3.960 0.003 0.000 0.209 183 G HA3 -0.163 3.799 3.960 0.003 0.000 0.209 183 G C 0.211 175.184 174.900 0.121 0.000 0.993 183 G CA 0.293 45.453 45.100 0.100 0.000 0.669 183 G HN 0.486 nan 8.290 nan 0.000 0.519 184 D N -0.894 119.618 120.400 0.186 0.000 2.440 184 D HA 0.436 5.078 4.640 0.003 0.000 0.216 184 D C 1.702 178.142 176.300 0.233 0.000 1.150 184 D CA 0.477 54.614 54.000 0.228 0.000 0.832 184 D CB -0.201 40.787 40.800 0.314 0.000 0.992 184 D HN 1.483 nan 8.370 nan 0.000 0.502 185 G N -0.462 108.426 108.800 0.146 0.000 2.232 185 G HA2 -0.265 3.697 3.960 0.003 0.000 0.226 185 G HA3 -0.265 3.697 3.960 0.003 0.000 0.226 185 G C -0.243 174.620 174.900 -0.062 0.000 0.996 185 G CA -0.260 44.849 45.100 0.015 0.000 0.626 185 G HN 0.330 nan 8.290 nan 0.000 0.509 186 Y N 0.356 120.697 120.300 0.068 0.000 2.310 186 Y HA 0.590 5.141 4.550 0.001 0.000 0.326 186 Y C 0.603 176.452 175.900 -0.084 0.000 1.151 186 Y CA -0.640 57.438 58.100 -0.038 0.000 1.195 186 Y CB 1.931 40.420 38.460 0.048 0.000 1.210 186 Y HN 0.104 nan 8.280 nan 0.000 0.483 187 V N 2.396 122.248 119.914 -0.103 0.000 2.604 187 V HA 0.401 4.523 4.120 0.003 0.000 0.305 187 V C -1.106 174.871 176.094 -0.194 0.000 1.043 187 V CA -1.272 61.002 62.300 -0.044 0.000 0.888 187 V CB 1.239 33.050 31.823 -0.020 0.000 0.995 187 V HN 0.717 nan 8.190 nan 0.000 0.429 188 W N 1.318 122.684 121.300 0.109 0.000 2.882 188 W HA 0.686 5.348 4.660 0.004 0.000 0.345 188 W C -0.144 176.475 176.519 0.166 0.000 1.125 188 W CA -0.552 56.866 57.345 0.122 0.000 1.167 188 W CB 1.479 30.963 29.460 0.040 0.000 1.431 188 W HN 0.515 nan 8.180 nan 0.000 0.543 189 E N 1.646 122.135 120.200 0.481 0.000 2.199 189 E HA 0.186 4.537 4.350 0.003 0.000 0.265 189 E C -1.638 175.217 176.600 0.425 0.000 0.882 189 E CA -0.971 55.646 56.400 0.360 0.000 0.759 189 E CB 1.312 31.149 29.700 0.228 0.000 1.148 189 E HN 0.488 nan 8.360 nan 0.000 0.412 190 Y N 5.431 125.900 120.300 0.281 0.000 2.377 190 Y HA 0.142 4.695 4.550 0.005 0.000 0.330 190 Y C -0.103 175.824 175.900 0.046 0.000 1.108 190 Y CA 0.276 58.434 58.100 0.096 0.000 1.308 190 Y CB 0.548 39.064 38.460 0.093 0.000 1.216 190 Y HN 0.638 nan 8.280 nan 0.000 0.518 191 L N 5.812 126.543 121.223 -0.821 0.000 2.546 191 L HA 0.315 4.656 4.340 0.003 0.000 0.182 191 L C -0.387 176.229 176.870 -0.424 0.000 1.167 191 L CA 0.092 54.697 54.840 -0.391 0.000 0.845 191 L CB 0.016 42.097 42.059 0.038 0.000 1.134 191 L HN 0.680 nan 8.230 nan 0.000 0.500 192 F N -1.978 117.532 119.950 -0.733 0.000 2.831 192 F HA 0.574 5.103 4.527 0.002 0.000 0.318 192 F C -1.003 174.803 175.800 0.011 0.000 1.174 192 F CA -1.114 56.760 58.000 -0.210 0.000 0.918 192 F CB 1.576 40.645 39.000 0.114 0.000 1.364 192 F HN -0.187 nan 8.300 nan 0.000 0.475 193 E N 1.350 121.744 120.200 0.324 0.000 2.212 193 E HA 0.591 4.943 4.350 0.003 0.000 0.268 193 E C -1.666 175.080 176.600 0.244 0.000 0.902 193 E CA -0.913 55.593 56.400 0.178 0.000 0.779 193 E CB 2.053 31.900 29.700 0.245 0.000 1.172 193 E HN 0.689 nan 8.360 nan 0.000 0.409 194 I N 6.215 126.821 120.570 0.060 0.000 2.312 194 I HA 0.305 4.477 4.170 0.003 0.000 0.290 194 I C -1.995 173.963 176.117 -0.265 0.000 1.008 194 I CA -2.323 58.958 61.300 -0.032 0.000 1.226 194 I CB 1.311 39.277 38.000 -0.056 0.000 1.371 194 I HN 0.377 nan 8.210 nan 0.000 0.468 195 P HA 0.084 nan 4.420 nan 0.000 0.270 195 P C -2.149 174.936 177.300 -0.359 0.000 1.223 195 P CA -1.137 61.722 63.100 -0.402 0.000 0.785 195 P CB 0.207 31.580 31.700 -0.546 0.000 0.923 196 P HA -0.217 nan 4.420 nan 0.000 0.215 196 P C 1.214 178.385 177.300 -0.216 0.000 1.153 196 P CA 1.693 64.657 63.100 -0.227 0.000 0.853 196 P CB -0.239 31.385 31.700 -0.127 0.000 0.788 197 D N 0.058 120.346 120.400 -0.187 0.000 2.182 197 D HA -0.105 4.537 4.640 0.003 0.000 0.201 197 D C 1.871 178.083 176.300 -0.147 0.000 0.986 197 D CA 1.044 54.961 54.000 -0.138 0.000 0.847 197 D CB -0.889 39.843 40.800 -0.112 0.000 0.942 197 D HN 0.089 nan 8.370 nan 0.000 0.467 198 V N 1.567 121.352 119.914 -0.214 0.000 2.302 198 V HA -0.206 3.916 4.120 0.003 0.000 0.243 198 V C 3.063 179.005 176.094 -0.254 0.000 1.036 198 V CA 1.892 64.087 62.300 -0.175 0.000 1.020 198 V CB -0.435 31.283 31.823 -0.175 0.000 0.657 198 V HN 0.402 nan 8.190 nan 0.000 0.453 199 S N 0.302 115.718 115.700 -0.474 0.000 2.368 199 S HA -0.169 4.303 4.470 0.003 0.000 0.225 199 S C 1.982 176.286 174.600 -0.492 0.000 1.030 199 S CA 1.735 59.425 58.200 -0.849 0.000 0.999 199 S CB -0.669 61.504 63.200 -1.711 0.000 0.844 199 S HN 0.509 nan 8.310 nan 0.000 0.459 200 I N 2.375 122.778 120.570 -0.279 0.000 2.202 200 I HA -0.131 4.041 4.170 0.003 0.000 0.242 200 I C 2.161 178.255 176.117 -0.039 0.000 1.091 200 I CA 1.290 62.532 61.300 -0.096 0.000 1.368 200 I CB -0.387 37.578 38.000 -0.058 0.000 1.058 200 I HN 0.380 nan 8.210 nan 0.000 0.410 201 N N 0.374 119.046 118.700 -0.047 0.000 2.356 201 N HA 0.065 4.807 4.740 0.003 0.000 0.178 201 N C 1.509 177.036 175.510 0.029 0.000 1.075 201 N CA 0.488 53.544 53.050 0.010 0.000 0.889 201 N CB 0.404 38.905 38.487 0.024 0.000 0.999 201 N HN 0.412 nan 8.380 nan 0.000 0.464 202 R N -0.707 119.791 120.500 -0.003 0.000 2.394 202 R HA 0.310 4.651 4.340 0.003 0.000 0.220 202 R C 0.192 176.515 176.300 0.038 0.000 0.887 202 R CA -0.058 56.058 56.100 0.026 0.000 1.034 202 R CB 0.548 30.869 30.300 0.034 0.000 1.179 202 R HN -0.014 nan 8.270 nan 0.000 0.561 203 C N 1.745 121.045 119.300 0.000 0.000 2.459 203 C HA 0.527 4.989 4.460 0.003 0.000 0.374 203 C C 1.171 176.258 174.990 0.163 0.000 1.241 203 C CA -0.390 58.677 59.018 0.081 0.000 2.352 203 C CB 1.284 29.010 27.740 -0.023 0.000 2.490 203 C HN 0.466 nan 8.230 nan 0.000 0.583 204 T N -1.306 113.389 114.554 0.236 0.000 2.773 204 T HA 0.265 4.617 4.350 0.003 0.000 0.278 204 T C 0.868 175.696 174.700 0.213 0.000 1.011 204 T CA -0.508 61.723 62.100 0.218 0.000 1.014 204 T CB 0.822 69.821 68.868 0.218 0.000 1.293 204 T HN 0.692 nan 8.240 nan 0.000 0.554 205 N N 0.100 118.894 118.700 0.157 0.000 2.289 205 N HA -0.132 4.610 4.740 0.003 0.000 0.184 205 N C 1.192 176.706 175.510 0.005 0.000 1.016 205 N CA 1.454 54.571 53.050 0.111 0.000 0.872 205 N CB 0.041 38.596 38.487 0.112 0.000 0.973 205 N HN 0.726 nan 8.380 nan 0.000 0.433 206 E N -1.661 118.515 120.200 -0.040 0.000 2.389 206 E HA 0.070 4.422 4.350 0.003 0.000 0.199 206 E C -0.343 175.980 176.600 -0.462 0.000 0.978 206 E CA 0.236 56.456 56.400 -0.299 0.000 0.912 206 E CB 0.455 29.902 29.700 -0.421 0.000 0.907 206 E HN 0.306 nan 8.360 nan 0.000 0.494 207 Y N 0.328 120.679 120.300 0.086 0.000 2.545 207 Y HA 0.457 5.007 4.550 0.001 0.000 0.348 207 Y C -0.215 175.769 175.900 0.139 0.000 1.002 207 Y CA -1.466 56.690 58.100 0.093 0.000 1.039 207 Y CB 1.612 40.112 38.460 0.067 0.000 1.271 207 Y HN -0.137 nan 8.280 nan 0.000 0.467 208 I N -0.833 119.932 120.570 0.325 0.000 2.646 208 I HA 0.776 4.948 4.170 0.003 0.000 0.299 208 I C -1.176 175.068 176.117 0.211 0.000 1.036 208 I CA -1.291 60.178 61.300 0.282 0.000 1.074 208 I CB 1.740 39.929 38.000 0.316 0.000 1.258 208 I HN 0.225 nan 8.210 nan 0.000 0.430 209 V N 5.236 125.254 119.914 0.173 0.000 2.546 209 V HA 0.301 4.422 4.120 0.003 0.000 0.284 209 V C 0.178 176.320 176.094 0.079 0.000 1.050 209 V CA -0.429 61.914 62.300 0.071 0.000 0.981 209 V CB 1.530 33.411 31.823 0.096 0.000 0.990 209 V HN 0.544 nan 8.190 nan 0.000 0.474 210 V N 7.218 126.977 119.914 -0.258 0.000 2.409 210 V HA 0.369 4.491 4.120 0.003 0.000 0.291 210 V C -2.110 173.430 176.094 -0.923 0.000 1.020 210 V CA -1.848 60.112 62.300 -0.565 0.000 0.848 210 V CB 1.864 33.363 31.823 -0.539 0.000 0.990 210 V HN 0.774 nan 8.190 nan 0.000 0.430 211 P HA -0.010 nan 4.420 nan 0.000 0.266 211 P C -0.544 176.183 177.300 -0.956 0.000 1.195 211 P CA -0.178 62.067 63.100 -1.425 0.000 0.768 211 P CB 0.586 30.877 31.700 -2.349 0.000 0.838 212 W N 3.934 124.855 121.300 -0.631 0.000 2.112 212 W HA 0.135 4.796 4.660 0.001 0.000 0.349 212 W C -1.145 175.139 176.519 -0.390 0.000 1.289 212 W CA -1.546 55.502 57.345 -0.495 0.000 1.256 212 W CB -1.028 28.132 29.460 -0.500 0.000 1.148 212 W HN 0.445 nan 8.180 nan 0.000 0.590 213 P HA -0.284 nan 4.420 nan 0.000 0.216 213 P C 1.280 178.549 177.300 -0.052 0.000 1.153 213 P CA 2.434 65.538 63.100 0.007 0.000 0.858 213 P CB 0.041 31.815 31.700 0.123 0.000 0.789 214 E N 0.206 120.404 120.200 -0.003 0.000 2.204 214 E HA -0.200 4.151 4.350 0.003 0.000 0.194 214 E C 1.593 178.139 176.600 -0.090 0.000 0.989 214 E CA 1.023 57.393 56.400 -0.049 0.000 0.824 214 E CB -0.808 28.891 29.700 -0.002 0.000 0.756 214 E HN 0.336 nan 8.360 nan 0.000 0.477 215 E N 0.265 120.418 120.200 -0.078 0.000 2.152 215 E HA -0.107 4.245 4.350 0.003 0.000 0.192 215 E C 1.860 178.368 176.600 -0.154 0.000 0.983 215 E CA 0.443 56.804 56.400 -0.066 0.000 0.818 215 E CB 0.054 29.712 29.700 -0.071 0.000 0.758 215 E HN 0.186 nan 8.360 nan 0.000 0.467 216 L N 1.272 122.308 121.223 -0.311 0.000 2.179 216 L HA -0.093 4.249 4.340 0.003 0.000 0.208 216 L C 1.858 178.390 176.870 -0.563 0.000 1.096 216 L CA 1.652 56.273 54.840 -0.365 0.000 0.779 216 L CB -0.166 41.666 42.059 -0.379 0.000 0.922 216 L HN -0.065 nan 8.230 nan 0.000 0.443 217 K N -0.878 119.098 120.400 -0.707 0.000 2.103 217 K HA -0.155 4.166 4.320 0.003 0.000 0.204 217 K C 1.933 178.275 176.600 -0.429 0.000 1.052 217 K CA 1.104 56.863 56.287 -0.880 0.000 0.945 217 K CB 0.010 32.141 32.500 -0.616 0.000 0.722 217 K HN 0.329 nan 8.250 nan 0.000 0.443 218 E N 0.802 120.853 120.200 -0.249 0.000 2.072 218 E HA -0.160 4.191 4.350 0.003 0.000 0.190 218 E C 0.013 176.573 176.600 -0.067 0.000 0.982 218 E CA 1.018 57.343 56.400 -0.125 0.000 0.803 218 E CB 0.377 30.038 29.700 -0.064 0.000 0.755 218 E HN 0.002 nan 8.360 nan 0.000 0.453 219 D N -0.581 119.808 120.400 -0.018 0.000 2.714 219 D HA 0.123 4.765 4.640 0.003 0.000 0.264 219 D C -2.013 174.376 176.300 0.147 0.000 1.231 219 D CA -1.661 52.374 54.000 0.059 0.000 0.802 219 D CB 1.273 42.131 40.800 0.096 0.000 1.319 219 D HN 0.009 nan 8.370 nan 0.000 0.528 220 P HA -0.169 nan 4.420 nan 0.000 0.216 220 P C 1.426 178.893 177.300 0.278 0.000 1.150 220 P CA 1.348 64.587 63.100 0.231 0.000 0.837 220 P CB -0.037 31.793 31.700 0.217 0.000 0.786 221 T N -1.738 112.919 114.554 0.172 0.000 2.833 221 T HA -0.166 4.186 4.350 0.003 0.000 0.269 221 T C 2.099 176.865 174.700 0.110 0.000 1.054 221 T CA 0.990 63.173 62.100 0.139 0.000 1.135 221 T CB -0.881 68.032 68.868 0.076 0.000 0.869 221 T HN 0.080 nan 8.240 nan 0.000 0.466 222 R N -0.159 120.383 120.500 0.070 0.000 2.127 222 R HA -0.089 4.253 4.340 0.003 0.000 0.238 222 R C 0.727 176.892 176.300 -0.225 0.000 1.134 222 R CA 1.503 57.536 56.100 -0.112 0.000 0.975 222 R CB -0.246 29.954 30.300 -0.166 0.000 0.865 222 R HN 0.607 nan 8.270 nan 0.000 0.447 223 W N 0.047 121.416 121.300 0.114 0.000 2.862 223 W HA 0.411 5.075 4.660 0.007 0.000 0.426 223 W C 0.547 177.248 176.519 0.304 0.000 0.950 223 W CA -0.048 57.408 57.345 0.186 0.000 2.150 223 W CB 0.427 29.962 29.460 0.124 0.000 1.161 223 W HN 0.210 nan 8.180 nan 0.000 0.696 224 G N 1.146 110.178 108.800 0.386 0.000 2.421 224 G HA2 -0.400 3.562 3.960 0.003 0.000 0.300 224 G HA3 -0.400 3.562 3.960 0.003 0.000 0.300 224 G C 0.006 175.232 174.900 0.542 0.000 0.974 224 G CA 0.778 46.109 45.100 0.386 0.000 1.062 224 G HN 0.568 nan 8.290 nan 0.000 0.514 225 Y N -0.550 119.950 120.300 0.332 0.000 2.557 225 Y HA 0.162 4.711 4.550 -0.001 0.000 0.247 225 Y C 2.264 178.327 175.900 0.270 0.000 1.164 225 Y CA 0.422 58.715 58.100 0.323 0.000 1.218 225 Y CB 0.484 39.127 38.460 0.305 0.000 1.210 225 Y HN 0.477 nan 8.280 nan 0.000 0.529 226 E N -0.816 119.557 120.200 0.289 0.000 2.265 226 E HA -0.201 4.150 4.350 0.003 0.000 0.196 226 E C 0.295 176.984 176.600 0.148 0.000 0.996 226 E CA 1.409 57.927 56.400 0.196 0.000 0.832 226 E CB -0.052 29.734 29.700 0.143 0.000 0.756 226 E HN 0.448 nan 8.360 nan 0.000 0.491 227 D N 1.066 121.539 120.400 0.123 0.000 2.350 227 D HA -0.020 4.622 4.640 0.003 0.000 0.213 227 D C 0.535 176.874 176.300 0.066 0.000 1.031 227 D CA -0.015 54.042 54.000 0.095 0.000 0.861 227 D CB -0.295 40.552 40.800 0.078 0.000 0.926 227 D HN 0.179 nan 8.370 nan 0.000 0.520 228 N N 1.225 119.901 118.700 -0.040 0.000 2.454 228 N HA -0.025 4.716 4.740 0.003 0.000 0.254 228 N C 0.534 176.123 175.510 0.132 0.000 1.228 228 N CA 0.310 53.263 53.050 -0.161 0.000 0.900 228 N CB 0.966 38.956 38.487 -0.828 0.000 1.089 228 N HN 0.062 nan 8.380 nan 0.000 0.449 229 L N 2.042 123.277 121.223 0.021 0.000 2.878 229 L HA 0.044 4.385 4.340 0.003 0.000 0.253 229 L C 2.145 178.801 176.870 -0.357 0.000 1.135 229 L CA 0.031 54.805 54.840 -0.110 0.000 0.943 229 L CB -0.088 41.910 42.059 -0.101 0.000 1.307 229 L HN 0.561 nan 8.230 nan 0.000 0.545 230 T N 0.664 115.110 114.554 -0.181 0.000 2.977 230 T HA -0.150 4.202 4.350 0.003 0.000 0.271 230 T C 1.698 176.266 174.700 -0.221 0.000 1.105 230 T CA 1.342 63.339 62.100 -0.173 0.000 1.116 230 T CB -0.190 68.645 68.868 -0.054 0.000 0.878 230 T HN 0.587 nan 8.240 nan 0.000 0.509 231 W N 0.846 121.981 121.300 -0.275 0.000 2.392 231 W HA -0.105 4.559 4.660 0.006 0.000 0.279 231 W C 1.446 177.804 176.519 -0.267 0.000 1.225 231 W CA 0.389 57.459 57.345 -0.460 0.000 1.233 231 W CB -0.942 27.864 29.460 -1.090 0.000 1.122 231 W HN 0.385 nan 8.180 nan 0.000 0.561 232 Q N 0.847 119.952 119.800 -1.159 0.000 2.248 232 Q HA -0.247 4.095 4.340 0.003 0.000 0.208 232 Q C 1.993 177.757 176.000 -0.392 0.000 0.984 232 Q CA 2.307 57.524 55.803 -0.977 0.000 0.875 232 Q CB -0.145 28.069 28.738 -0.873 0.000 0.910 232 Q HN 0.401 nan 8.270 nan 0.000 0.433 233 Q N -0.496 119.132 119.800 -0.286 0.000 2.511 233 Q HA -0.054 4.288 4.340 0.003 0.000 0.236 233 Q C 0.885 176.828 176.000 -0.095 0.000 0.893 233 Q CA 1.175 56.884 55.803 -0.157 0.000 0.947 233 Q CB 0.526 29.179 28.738 -0.141 0.000 1.110 233 Q HN 0.405 nan 8.270 nan 0.000 0.591 234 D N -0.638 119.712 120.400 -0.082 0.000 2.340 234 D HA 0.005 4.647 4.640 0.003 0.000 0.217 234 D C -0.538 175.773 176.300 0.018 0.000 1.081 234 D CA 0.068 54.045 54.000 -0.039 0.000 0.842 234 D CB -0.008 40.781 40.800 -0.017 0.000 0.934 234 D HN 0.028 nan 8.370 nan 0.000 0.511 235 D N -0.248 120.179 120.400 0.045 0.000 2.704 235 D HA -0.294 4.347 4.640 0.003 0.000 0.232 235 D C -0.627 175.833 176.300 0.266 0.000 1.183 235 D CA 0.467 54.566 54.000 0.165 0.000 0.647 235 D CB -1.584 39.333 40.800 0.196 0.000 1.013 235 D HN 0.287 nan 8.370 nan 0.000 0.415 236 F N -3.435 116.660 119.950 0.242 0.000 2.988 236 F HA -0.202 4.330 4.527 0.007 0.000 0.287 236 F C 1.676 177.501 175.800 0.042 0.000 0.781 236 F CA 0.734 58.816 58.000 0.137 0.000 1.221 236 F CB -1.687 37.334 39.000 0.036 0.000 1.392 236 F HN 0.331 nan 8.300 nan 0.000 0.425 237 G N 0.601 109.517 108.800 0.192 0.000 3.401 237 G HA2 0.272 4.234 3.960 0.003 0.000 0.251 237 G HA3 0.272 4.234 3.960 0.003 0.000 0.251 237 G C 1.076 176.067 174.900 0.151 0.000 0.960 237 G CA 0.140 45.383 45.100 0.238 0.000 1.900 237 G HN 0.373 nan 8.290 nan 0.000 0.645 238 L N 1.983 123.195 121.223 -0.018 0.000 2.083 238 L HA -0.087 4.254 4.340 0.003 0.000 0.209 238 L C 2.702 179.471 176.870 -0.167 0.000 1.083 238 L CA 1.832 56.596 54.840 -0.127 0.000 0.752 238 L CB -0.324 41.480 42.059 -0.424 0.000 0.899 238 L HN 0.567 nan 8.230 nan 0.000 0.433 239 I N -3.575 116.850 120.570 -0.241 0.000 2.335 239 I HA -0.314 3.857 4.170 0.003 0.000 0.251 239 I C 2.155 178.148 176.117 -0.208 0.000 1.129 239 I CA 1.704 62.814 61.300 -0.316 0.000 1.402 239 I CB -1.031 36.698 38.000 -0.451 0.000 1.069 239 I HN 0.177 nan 8.210 nan 0.000 0.424 240 Y N 1.467 121.727 120.300 -0.066 0.000 2.220 240 Y HA -0.009 4.544 4.550 0.004 0.000 0.291 240 Y C 2.901 178.799 175.900 -0.004 0.000 1.129 240 Y CA 1.222 59.313 58.100 -0.015 0.000 1.161 240 Y CB -0.349 38.117 38.460 0.009 0.000 0.997 240 Y HN -0.022 nan 8.280 nan 0.000 0.522 241 R N -0.182 120.412 120.500 0.157 0.000 2.091 241 R HA -0.133 4.208 4.340 0.003 0.000 0.238 241 R C 1.814 178.163 176.300 0.081 0.000 1.136 241 R CA 1.905 58.068 56.100 0.105 0.000 0.959 241 R CB -0.658 29.696 30.300 0.091 0.000 0.856 241 R HN 0.351 nan 8.270 nan 0.000 0.437 242 V N -1.615 118.325 119.914 0.043 0.000 3.577 242 V HA 0.202 4.324 4.120 0.003 0.000 0.294 242 V C 0.067 176.182 176.094 0.035 0.000 1.317 242 V CA -0.162 62.168 62.300 0.050 0.000 1.169 242 V CB -0.597 31.253 31.823 0.046 0.000 1.011 242 V HN 0.232 nan 8.190 nan 0.000 0.426 243 K N 0.248 120.666 120.400 0.029 0.000 3.035 243 K HA -0.181 4.141 4.320 0.003 0.000 0.262 243 K C 0.543 177.135 176.600 -0.013 0.000 1.024 243 K CA 0.560 56.863 56.287 0.026 0.000 0.748 243 K CB -1.900 30.638 32.500 0.064 0.000 1.247 243 K HN 0.979 nan 8.250 nan 0.000 0.482 244 A N 1.744 124.511 122.820 -0.088 0.000 2.488 244 A HA 0.277 4.599 4.320 0.003 0.000 0.249 244 A C 0.794 178.315 177.584 -0.106 0.000 1.083 244 A CA 0.517 52.483 52.037 -0.119 0.000 0.768 244 A CB -0.048 18.799 19.000 -0.255 0.000 1.017 244 A HN 0.585 nan 8.150 nan 0.000 0.496 245 N N -0.165 118.525 118.700 -0.017 0.000 2.217 245 N HA 0.145 4.887 4.740 0.003 0.000 0.239 245 N C -0.658 174.971 175.510 0.199 0.000 1.330 245 N CA -0.080 53.008 53.050 0.064 0.000 0.838 245 N CB 0.650 39.194 38.487 0.096 0.000 1.287 245 N HN 0.281 nan 8.380 nan 0.000 0.498 246 T N 0.941 115.563 114.554 0.114 0.000 2.841 246 T HA 0.502 4.854 4.350 0.003 0.000 0.283 246 T C -0.602 174.150 174.700 0.087 0.000 1.000 246 T CA -0.428 61.758 62.100 0.143 0.000 0.977 246 T CB 1.643 70.524 68.868 0.021 0.000 0.979 246 T HN 0.075 nan 8.240 nan 0.000 0.446 247 I N 2.642 123.355 120.570 0.238 0.000 2.377 247 I HA 0.502 4.674 4.170 0.003 0.000 0.293 247 I C 0.225 176.384 176.117 0.069 0.000 0.987 247 I CA -0.820 60.594 61.300 0.189 0.000 1.185 247 I CB 1.576 39.830 38.000 0.423 0.000 1.341 247 I HN 0.307 nan 8.210 nan 0.000 0.455 248 R N 5.855 126.339 120.500 -0.026 0.000 2.437 248 R HA 0.476 4.817 4.340 0.003 0.000 0.310 248 R C -1.589 174.726 176.300 0.024 0.000 0.955 248 R CA -0.523 55.556 56.100 -0.035 0.000 0.851 248 R CB 1.014 31.227 30.300 -0.147 0.000 1.161 248 R HN 0.289 nan 8.270 nan 0.000 0.446 249 F N 2.904 122.738 119.950 -0.193 0.000 2.396 249 F HA 0.338 4.867 4.527 0.002 0.000 0.343 249 F C 0.556 176.264 175.800 -0.154 0.000 1.104 249 F CA -0.220 57.677 58.000 -0.172 0.000 1.161 249 F CB 1.505 40.345 39.000 -0.267 0.000 1.146 249 F HN 0.291 nan 8.300 nan 0.000 0.522 250 K N 3.111 123.515 120.400 0.008 0.000 2.679 250 K HA 0.607 4.929 4.320 0.003 0.000 0.188 250 K C -0.747 175.693 176.600 -0.267 0.000 1.055 250 K CA -0.329 55.878 56.287 -0.134 0.000 1.006 250 K CB 1.036 33.503 32.500 -0.055 0.000 1.317 250 K HN 0.668 nan 8.250 nan 0.000 0.584 251 A N 1.641 124.306 122.820 -0.257 0.000 2.282 251 A HA 0.682 5.004 4.320 0.003 0.000 0.319 251 A C -1.247 176.063 177.584 -0.456 0.000 1.121 251 A CA -0.384 51.539 52.037 -0.190 0.000 0.836 251 A CB 0.456 19.482 19.000 0.042 0.000 1.146 251 A HN 0.472 nan 8.150 nan 0.000 0.494 252 Y N 0.025 120.380 120.300 0.091 0.000 2.391 252 Y HA 0.489 5.040 4.550 0.003 0.000 0.341 252 Y C -0.334 175.609 175.900 0.072 0.000 0.965 252 Y CA -0.500 57.645 58.100 0.075 0.000 1.067 252 Y CB 1.993 40.503 38.460 0.084 0.000 1.199 252 Y HN 0.466 nan 8.280 nan 0.000 0.450 253 L N 4.070 125.376 121.223 0.138 0.000 2.283 253 L HA 0.330 4.672 4.340 0.003 0.000 0.281 253 L C -0.597 176.300 176.870 0.046 0.000 1.033 253 L CA -0.472 54.362 54.840 -0.011 0.000 0.848 253 L CB 0.720 42.536 42.059 -0.406 0.000 1.226 253 L HN 0.581 nan 8.230 nan 0.000 0.429 254 D N 1.527 122.041 120.400 0.189 0.000 2.347 254 D HA 0.064 4.705 4.640 0.003 0.000 0.235 254 D C 1.235 177.578 176.300 0.070 0.000 1.149 254 D CA -0.146 53.923 54.000 0.115 0.000 0.850 254 D CB 1.628 42.517 40.800 0.149 0.000 1.061 254 D HN 0.524 nan 8.370 nan 0.000 0.487 255 S N 2.157 117.853 115.700 -0.006 0.000 2.537 255 S HA -0.137 4.334 4.470 0.003 0.000 0.240 255 S C 1.881 176.437 174.600 -0.074 0.000 0.981 255 S CA 0.326 58.534 58.200 0.014 0.000 0.948 255 S CB -0.013 63.186 63.200 -0.003 0.000 0.759 255 S HN 0.358 nan 8.310 nan 0.000 0.531 256 V N 0.534 120.286 119.914 -0.269 0.000 2.809 256 V HA -0.020 4.102 4.120 0.003 0.000 0.256 256 V C 1.385 177.165 176.094 -0.524 0.000 1.080 256 V CA 1.210 63.257 62.300 -0.423 0.000 1.102 256 V CB -0.635 30.832 31.823 -0.593 0.000 0.705 256 V HN 0.723 nan 8.190 nan 0.000 0.475 257 Y N -1.780 118.355 120.300 -0.274 0.000 2.482 257 Y HA 0.284 4.836 4.550 0.003 0.000 0.270 257 Y C 0.595 175.970 175.900 -0.875 0.000 1.152 257 Y CA 0.006 57.702 58.100 -0.674 0.000 1.292 257 Y CB 0.294 38.120 38.460 -1.058 0.000 1.070 257 Y HN 0.281 nan 8.280 nan 0.000 0.528 258 F N 0.277 120.249 119.950 0.037 0.000 2.627 258 F HA 0.301 4.830 4.527 0.003 0.000 0.344 258 F C -1.865 173.965 175.800 0.050 0.000 1.505 258 F CA -2.168 55.887 58.000 0.092 0.000 1.111 258 F CB 0.797 39.944 39.000 0.243 0.000 1.585 258 F HN -0.165 nan 8.300 nan 0.000 0.582 259 P HA -0.205 nan 4.420 nan 0.000 0.217 259 P C 0.932 178.282 177.300 0.084 0.000 1.148 259 P CA 1.624 64.755 63.100 0.052 0.000 0.828 259 P CB 0.464 32.160 31.700 -0.007 0.000 0.783 260 E N -0.221 120.046 120.200 0.111 0.000 2.427 260 E HA 0.034 4.386 4.350 0.003 0.000 0.196 260 E C 1.792 178.469 176.600 0.128 0.000 1.028 260 E CA 0.670 57.131 56.400 0.102 0.000 0.864 260 E CB -0.459 29.298 29.700 0.095 0.000 0.813 260 E HN 0.316 nan 8.360 nan 0.000 0.514 261 A N 0.284 123.214 122.820 0.185 0.000 2.308 261 A HA 0.443 4.764 4.320 0.003 0.000 0.217 261 A C 1.473 179.153 177.584 0.159 0.000 1.216 261 A CA 0.564 52.723 52.037 0.202 0.000 0.864 261 A CB 0.369 19.563 19.000 0.322 0.000 0.902 261 A HN 0.091 nan 8.150 nan 0.000 0.499 262 A N -0.040 122.851 122.820 0.117 0.000 2.610 262 A HA 0.565 4.886 4.320 0.003 0.000 0.290 262 A C 0.124 177.741 177.584 0.056 0.000 1.001 262 A CA -0.371 51.714 52.037 0.081 0.000 1.004 262 A CB -0.219 18.817 19.000 0.060 0.000 1.220 262 A HN 0.297 nan 8.150 nan 0.000 0.507 263 L N 0.599 121.856 121.223 0.057 0.000 2.467 263 L HA 0.213 4.555 4.340 0.003 0.000 0.270 263 L C -2.142 174.747 176.870 0.031 0.000 1.205 263 L CA -1.627 53.236 54.840 0.039 0.000 0.828 263 L CB 0.136 42.218 42.059 0.038 0.000 1.101 263 L HN 0.122 nan 8.230 nan 0.000 0.479 264 P HA 0.052 nan 4.420 nan 0.000 0.265 264 P C 0.593 177.903 177.300 0.017 0.000 1.193 264 P CA 0.643 63.753 63.100 0.017 0.000 0.765 264 P CB 0.707 32.414 31.700 0.011 0.000 0.823 265 G N 1.984 110.793 108.800 0.015 0.000 2.162 265 G HA2 -0.269 3.693 3.960 0.003 0.000 0.260 265 G HA3 -0.269 3.693 3.960 0.003 0.000 0.260 265 G C 0.292 175.201 174.900 0.015 0.000 0.976 265 G CA 0.193 45.300 45.100 0.012 0.000 0.655 265 G HN 0.820 nan 8.290 nan 0.000 0.533 266 N N -0.449 118.266 118.700 0.025 0.000 2.340 266 N HA 0.386 5.128 4.740 0.003 0.000 0.236 266 N C 1.029 176.552 175.510 0.022 0.000 1.296 266 N CA 0.578 53.647 53.050 0.033 0.000 0.896 266 N CB 0.332 38.853 38.487 0.057 0.000 1.127 266 N HN 0.315 nan 8.380 nan 0.000 0.442 267 K N -0.261 120.149 120.400 0.018 0.000 2.393 267 K HA 0.225 4.547 4.320 0.003 0.000 0.193 267 K C 0.677 177.268 176.600 -0.013 0.000 1.026 267 K CA 0.229 56.511 56.287 -0.008 0.000 1.064 267 K CB -0.218 32.268 32.500 -0.023 0.000 0.833 267 K HN 0.800 nan 8.250 nan 0.000 0.521 268 G N 1.870 110.690 108.800 0.034 0.000 2.710 268 G HA2 -0.214 3.748 3.960 0.003 0.000 0.668 268 G HA3 -0.214 3.748 3.960 0.003 0.000 0.668 268 G C -0.648 174.314 174.900 0.105 0.000 1.320 268 G CA -0.543 44.584 45.100 0.046 0.000 0.860 268 G HN 0.251 nan 8.290 nan 0.000 0.538 269 F N -1.555 118.413 119.950 0.030 0.000 2.556 269 F HA 0.923 5.451 4.527 0.003 0.000 0.327 269 F C 0.975 176.796 175.800 0.034 0.000 1.059 269 F CA -1.431 56.601 58.000 0.052 0.000 0.953 269 F CB 1.849 40.957 39.000 0.180 0.000 1.227 269 F HN 0.469 nan 8.300 nan 0.000 0.478 270 R N -0.120 120.426 120.500 0.077 0.000 2.531 270 R HA 0.275 4.617 4.340 0.003 0.000 0.316 270 R C -0.550 175.909 176.300 0.265 0.000 0.955 270 R CA -0.214 55.924 56.100 0.062 0.000 1.120 270 R CB 0.800 30.989 30.300 -0.184 0.000 1.361 270 R HN 0.715 nan 8.270 nan 0.000 0.534 271 Q N 0.398 120.388 119.800 0.316 0.000 2.433 271 Q HA 0.526 4.868 4.340 0.003 0.000 0.279 271 Q C -1.122 175.070 176.000 0.320 0.000 1.105 271 Q CA -0.939 55.034 55.803 0.284 0.000 0.815 271 Q CB 2.913 31.751 28.738 0.167 0.000 1.403 271 Q HN -0.092 nan 8.270 nan 0.000 0.435 272 I N 1.190 121.903 120.570 0.238 0.000 2.752 272 I HA 0.451 4.623 4.170 0.003 0.000 0.295 272 I C -0.616 175.616 176.117 0.192 0.000 1.219 272 I CA -0.361 61.076 61.300 0.228 0.000 1.030 272 I CB 1.956 40.122 38.000 0.277 0.000 1.259 272 I HN 0.796 nan 8.210 nan 0.000 0.423 273 S N 6.121 121.927 115.700 0.176 0.000 2.596 273 S HA 0.794 5.266 4.470 0.003 0.000 0.270 273 S C -1.684 173.045 174.600 0.214 0.000 1.155 273 S CA -0.724 57.599 58.200 0.205 0.000 0.827 273 S CB 2.475 65.724 63.200 0.081 0.000 1.130 273 S HN 0.299 nan 8.310 nan 0.000 0.467 274 I N 1.952 122.687 120.570 0.276 0.000 2.465 274 I HA 0.533 4.705 4.170 0.003 0.000 0.291 274 I C -0.811 175.462 176.117 0.259 0.000 1.014 274 I CA -0.900 60.553 61.300 0.255 0.000 1.093 274 I CB 1.440 39.615 38.000 0.292 0.000 1.267 274 I HN 0.746 nan 8.210 nan 0.000 0.431 275 I N 4.827 125.556 120.570 0.266 0.000 2.498 275 I HA 0.281 4.453 4.170 0.003 0.000 0.290 275 I C 0.124 176.426 176.117 0.308 0.000 1.032 275 I CA -0.617 60.839 61.300 0.260 0.000 1.073 275 I CB 2.534 40.661 38.000 0.212 0.000 1.251 275 I HN 0.558 nan 8.210 nan 0.000 0.426 276 T N 0.948 115.665 114.554 0.271 0.000 2.799 276 T HA 0.371 4.722 4.350 0.003 0.000 0.286 276 T C 0.118 174.945 174.700 0.212 0.000 0.973 276 T CA -0.550 61.700 62.100 0.249 0.000 1.035 276 T CB 0.623 69.629 68.868 0.229 0.000 0.932 276 T HN 0.734 nan 8.240 nan 0.000 0.469 277 N N 1.481 120.311 118.700 0.216 0.000 2.714 277 N HA -0.123 4.619 4.740 0.003 0.000 0.253 277 N C -2.534 173.058 175.510 0.136 0.000 1.024 277 N CA 0.352 53.504 53.050 0.170 0.000 0.726 277 N CB -1.010 37.543 38.487 0.110 0.000 0.908 277 N HN 0.620 nan 8.380 nan 0.000 0.542 278 P HA 0.143 nan 4.420 nan 0.000 0.274 278 P C -0.123 177.149 177.300 -0.045 0.000 1.246 278 P CA -0.105 63.020 63.100 0.040 0.000 0.795 278 P CB 0.996 32.670 31.700 -0.043 0.000 1.006 279 L N 0.248 121.427 121.223 -0.072 0.000 2.330 279 L HA 0.413 4.755 4.340 0.003 0.000 0.271 279 L C 1.026 177.792 176.870 -0.174 0.000 1.013 279 L CA -0.983 53.800 54.840 -0.096 0.000 0.816 279 L CB 1.115 43.138 42.059 -0.060 0.000 1.287 279 L HN 0.329 nan 8.230 nan 0.000 0.435 280 E N 0.800 120.906 120.200 -0.157 0.000 2.392 280 E HA 0.371 4.723 4.350 0.003 0.000 0.259 280 E C -0.184 176.360 176.600 -0.093 0.000 1.108 280 E CA -0.573 55.728 56.400 -0.165 0.000 0.916 280 E CB 0.962 30.632 29.700 -0.050 0.000 0.989 280 E HN 0.659 nan 8.360 nan 0.000 0.432 281 A N 2.256 125.037 122.820 -0.066 0.000 2.448 281 A HA 0.100 4.421 4.320 0.003 0.000 0.239 281 A C -0.028 177.540 177.584 -0.027 0.000 1.080 281 A CA 0.335 52.343 52.037 -0.048 0.000 0.779 281 A CB 0.324 19.311 19.000 -0.022 0.000 1.026 281 A HN 0.484 nan 8.150 nan 0.000 0.499 282 K N -0.103 120.278 120.400 -0.031 0.000 2.295 282 K HA 0.592 4.914 4.320 0.003 0.000 0.239 282 K C 0.875 177.475 176.600 0.001 0.000 0.991 282 K CA -0.213 56.069 56.287 -0.008 0.000 0.845 282 K CB 2.033 34.531 32.500 -0.004 0.000 1.197 282 K HN 0.629 nan 8.250 nan 0.000 0.441 283 A N 0.587 123.423 122.820 0.027 0.000 1.874 283 A HA -0.068 4.254 4.320 0.003 0.000 0.214 283 A C 0.597 178.216 177.584 0.057 0.000 1.189 283 A CA 1.323 53.382 52.037 0.037 0.000 0.615 283 A CB -0.199 18.829 19.000 0.048 0.000 0.830 283 A HN 0.676 nan 8.150 nan 0.000 0.443 284 H N -0.804 118.254 119.070 -0.021 0.000 2.600 284 H HA 0.308 4.866 4.556 0.003 0.000 0.357 284 H C -2.346 172.964 175.328 -0.030 0.000 1.106 284 H CA -1.736 54.298 56.048 -0.024 0.000 1.193 284 H CB 2.209 31.960 29.762 -0.018 0.000 1.594 284 H HN -0.015 nan 8.280 nan 0.000 0.526 285 P HA -0.159 nan 4.420 nan 0.000 0.220 285 P C 0.677 178.070 177.300 0.156 0.000 1.144 285 P CA 1.215 64.305 63.100 -0.017 0.000 0.800 285 P CB 0.517 32.128 31.700 -0.148 0.000 0.772 286 N N -0.684 118.296 118.700 0.466 0.000 2.336 286 N HA -0.004 4.738 4.740 0.003 0.000 0.189 286 N C 0.142 175.693 175.510 0.068 0.000 1.113 286 N CA -0.020 53.142 53.050 0.186 0.000 0.858 286 N CB -0.256 38.280 38.487 0.083 0.000 0.970 286 N HN -0.039 nan 8.380 nan 0.000 0.471 287 D N 0.491 120.945 120.400 0.092 0.000 2.369 287 D HA 0.119 4.760 4.640 0.003 0.000 0.241 287 D C -2.143 174.167 176.300 0.017 0.000 1.271 287 D CA -0.994 53.024 54.000 0.030 0.000 0.942 287 D CB -0.065 40.761 40.800 0.043 0.000 1.129 287 D HN 0.093 nan 8.370 nan 0.000 0.476 288 P HA 0.088 nan 4.420 nan 0.000 0.269 288 P C -0.461 176.841 177.300 0.004 0.000 1.209 288 P CA -0.183 62.919 63.100 0.004 0.000 0.776 288 P CB 0.470 32.172 31.700 0.002 0.000 0.876 289 N N 1.176 119.877 118.700 0.002 0.000 2.497 289 N HA 0.195 4.937 4.740 0.003 0.000 0.271 289 N C -0.875 174.636 175.510 0.002 0.000 1.142 289 N CA 0.052 53.101 53.050 -0.002 0.000 0.965 289 N CB 0.391 38.876 38.487 -0.002 0.000 1.077 289 N HN 0.040 nan 8.380 nan 0.000 0.462 290 V N 2.910 122.823 119.914 -0.000 0.000 2.444 290 V HA 0.225 4.347 4.120 0.003 0.000 0.294 290 V C 0.191 176.290 176.094 0.008 0.000 1.022 290 V CA -0.913 61.393 62.300 0.010 0.000 0.850 290 V CB 1.588 33.422 31.823 0.018 0.000 0.992 290 V HN 0.444 nan 8.190 nan 0.000 0.426 291 K N 3.352 123.766 120.400 0.024 0.000 2.401 291 K HA 0.473 4.795 4.320 0.003 0.000 0.278 291 K C 0.428 177.065 176.600 0.062 0.000 1.018 291 K CA 0.204 56.514 56.287 0.037 0.000 0.981 291 K CB 0.761 33.294 32.500 0.054 0.000 0.933 291 K HN 0.877 nan 8.250 nan 0.000 0.477 292 A N 3.686 126.526 122.820 0.034 0.000 2.438 292 A HA 0.081 4.403 4.320 0.003 0.000 0.280 292 A C 0.109 177.923 177.584 0.383 0.000 1.160 292 A CA 0.089 52.161 52.037 0.060 0.000 0.821 292 A CB -0.141 18.608 19.000 -0.418 0.000 1.101 292 A HN 0.879 nan 8.150 nan 0.000 0.515 293 E N 1.735 122.176 120.200 0.401 0.000 2.572 293 E HA 0.034 4.385 4.350 0.003 0.000 0.220 293 E C -0.077 176.648 176.600 0.209 0.000 0.945 293 E CA -0.092 56.474 56.400 0.278 0.000 1.070 293 E CB 0.454 30.229 29.700 0.125 0.000 1.090 293 E HN 0.700 nan 8.360 nan 0.000 0.506 294 K N 1.293 121.842 120.400 0.249 0.000 2.219 294 K HA 0.052 4.374 4.320 0.003 0.000 0.258 294 K C 0.322 176.798 176.600 -0.207 0.000 1.008 294 K CA -0.238 55.958 56.287 -0.152 0.000 0.928 294 K CB 0.579 32.764 32.500 -0.524 0.000 0.983 294 K HN -0.116 nan 8.250 nan 0.000 0.484 295 D N 0.122 120.180 120.400 -0.571 0.000 2.218 295 D HA -0.082 4.560 4.640 0.003 0.000 0.204 295 D C -0.138 175.723 176.300 -0.731 0.000 0.976 295 D CA 1.548 55.071 54.000 -0.794 0.000 0.853 295 D CB -0.028 40.050 40.800 -1.203 0.000 0.939 295 D HN 0.383 nan 8.370 nan 0.000 0.481 296 Y N -2.803 117.443 120.300 -0.089 0.000 2.641 296 Y HA 0.545 5.097 4.550 0.003 0.000 0.333 296 Y C -1.427 174.395 175.900 -0.129 0.000 1.174 296 Y CA -1.740 56.423 58.100 0.105 0.000 1.057 296 Y CB 0.411 38.898 38.460 0.044 0.000 1.322 296 Y HN -0.279 nan 8.280 nan 0.000 0.457 297 Y N 0.339 120.906 120.300 0.445 0.000 2.479 297 Y HA 0.384 4.935 4.550 0.003 0.000 0.338 297 Y C -0.752 175.340 175.900 0.320 0.000 1.055 297 Y CA -1.260 56.992 58.100 0.253 0.000 1.023 297 Y CB 1.910 40.407 38.460 0.060 0.000 1.287 297 Y HN 0.589 nan 8.280 nan 0.000 0.447 298 D N 5.019 125.661 120.400 0.404 0.000 2.382 298 D HA 0.084 4.726 4.640 0.003 0.000 0.245 298 D C -1.524 174.909 176.300 0.223 0.000 1.120 298 D CA -1.341 52.862 54.000 0.337 0.000 0.890 298 D CB 1.381 42.313 40.800 0.221 0.000 1.201 298 D HN 0.291 nan 8.370 nan 0.000 0.433 299 P HA -0.175 nan 4.420 nan 0.000 0.220 299 P C 0.727 178.113 177.300 0.143 0.000 1.144 299 P CA 1.145 64.290 63.100 0.075 0.000 0.800 299 P CB 0.481 32.173 31.700 -0.014 0.000 0.772 300 E N 0.328 120.596 120.200 0.113 0.000 2.204 300 E HA -0.127 4.225 4.350 0.003 0.000 0.194 300 E C 1.074 177.723 176.600 0.081 0.000 0.989 300 E CA 0.869 57.319 56.400 0.084 0.000 0.824 300 E CB -0.750 28.992 29.700 0.069 0.000 0.756 300 E HN 0.387 nan 8.360 nan 0.000 0.477 301 D N 0.369 120.843 120.400 0.124 0.000 2.319 301 D HA 0.150 4.792 4.640 0.003 0.000 0.230 301 D C 0.617 176.937 176.300 0.034 0.000 1.094 301 D CA 0.213 54.292 54.000 0.132 0.000 0.856 301 D CB 0.334 41.293 40.800 0.265 0.000 0.915 301 D HN 0.117 nan 8.370 nan 0.000 0.517 305 H N -0.005 117.756 119.070 -2.183 0.000 3.211 305 H HA -0.204 4.353 4.556 0.003 0.000 0.240 305 H C -0.208 174.821 175.328 -0.497 0.000 1.148 305 H CA 0.935 56.247 56.048 -1.227 0.000 1.160 305 H CB -1.293 28.093 29.762 -0.627 0.000 1.232 305 H HN 0.696 nan 8.280 nan 0.000 0.321 306 S N 0.476 115.974 115.700 -0.336 0.000 2.645 306 S HA 0.597 5.069 4.470 0.003 0.000 0.266 306 S C 1.131 175.825 174.600 0.156 0.000 1.258 306 S CA 0.048 58.217 58.200 -0.052 0.000 0.990 306 S CB 2.254 65.407 63.200 -0.078 0.000 0.967 306 S HN 1.197 nan 8.310 nan 0.000 0.556 307 G N 0.418 109.291 108.800 0.121 0.000 2.829 307 G HA2 0.002 3.964 3.960 0.003 0.000 0.628 307 G HA3 0.002 3.964 3.960 0.003 0.000 0.628 307 G C -0.902 174.103 174.900 0.176 0.000 1.412 307 G CA -0.318 44.882 45.100 0.166 0.000 0.864 307 G HN 0.830 nan 8.290 nan 0.000 0.544 314 N N 3.106 121.790 118.700 -0.027 0.000 2.456 314 N HA 0.580 5.322 4.740 0.003 0.000 0.296 314 N C -0.850 174.659 175.510 -0.002 0.000 1.102 314 N CA -0.281 52.816 53.050 0.079 0.000 0.924 314 N CB 1.236 39.643 38.487 -0.133 0.000 1.186 314 N HN 0.491 nan 8.380 nan 0.000 0.492 315 R N 0.068 120.673 120.500 0.176 0.000 2.734 315 R HA 0.538 4.879 4.340 0.003 0.000 0.271 315 R C -3.104 173.352 176.300 0.260 0.000 1.021 315 R CA -1.673 54.488 56.100 0.101 0.000 0.893 315 R CB 0.360 30.702 30.300 0.070 0.000 1.244 315 R HN 0.229 nan 8.270 nan 0.000 0.464 316 P HA 0.055 nan 4.420 nan 0.000 0.269 316 P C -2.341 175.019 177.300 0.101 0.000 1.217 316 P CA -0.822 62.439 63.100 0.268 0.000 0.783 316 P CB 0.040 31.858 31.700 0.197 0.000 0.898 317 P HA 0.112 nan 4.420 nan 0.000 0.271 317 P C -0.740 176.433 177.300 -0.211 0.000 1.216 317 P CA 0.691 63.714 63.100 -0.128 0.000 0.771 317 P CB 0.384 32.021 31.700 -0.105 0.000 0.864 318 I N 4.587 124.895 120.570 -0.436 0.000 2.406 318 I HA 0.359 4.531 4.170 0.003 0.000 0.290 318 I C 1.030 177.004 176.117 -0.239 0.000 0.999 318 I CA -1.068 60.009 61.300 -0.371 0.000 1.124 318 I CB 1.397 39.081 38.000 -0.526 0.000 1.289 318 I HN 0.303 nan 8.210 nan 0.000 0.441 324 Q N 0.778 120.555 119.800 -0.038 0.000 2.418 324 Q HA 0.555 4.897 4.340 0.003 0.000 0.282 324 Q C -1.186 174.810 176.000 -0.006 0.000 1.044 324 Q CA -0.500 55.294 55.803 -0.016 0.000 0.813 324 Q CB 2.574 31.314 28.738 0.002 0.000 1.428 324 Q HN 0.123 nan 8.270 nan 0.000 0.402 325 T N -1.012 113.553 114.554 0.018 0.000 2.912 325 T HA 0.649 5.000 4.350 0.003 0.000 0.288 325 T C -0.775 173.990 174.700 0.108 0.000 1.030 325 T CA -0.785 61.350 62.100 0.059 0.000 1.020 325 T CB 1.840 70.747 68.868 0.064 0.000 1.056 325 T HN 0.505 nan 8.240 nan 0.000 0.480 326 E N 0.823 121.096 120.200 0.122 0.000 2.176 326 E HA 0.355 4.707 4.350 0.003 0.000 0.267 326 E C -0.801 175.893 176.600 0.158 0.000 0.893 326 E CA -0.611 55.870 56.400 0.135 0.000 0.761 326 E CB 1.598 31.374 29.700 0.126 0.000 1.133 326 E HN 0.744 nan 8.360 nan 0.000 0.409 327 E N 4.552 124.837 120.200 0.142 0.000 2.283 327 E HA 0.282 4.633 4.350 0.003 0.000 0.278 327 E C -0.586 175.994 176.600 -0.033 0.000 1.027 327 E CA -0.635 55.757 56.400 -0.014 0.000 0.843 327 E CB 0.637 30.336 29.700 -0.001 0.000 1.062 327 E HN 0.441 nan 8.360 nan 0.000 0.401 328 I N 4.183 124.685 120.570 -0.115 0.000 2.406 328 I HA 0.311 4.483 4.170 0.003 0.000 0.290 328 I C -0.513 175.560 176.117 -0.074 0.000 0.999 328 I CA -0.873 60.404 61.300 -0.039 0.000 1.124 328 I CB 1.238 39.230 38.000 -0.013 0.000 1.289 328 I HN 0.478 nan 8.210 nan 0.000 0.441 329 N N 7.317 125.995 118.700 -0.037 0.000 2.342 329 N HA 0.665 5.407 4.740 0.003 0.000 0.293 329 N C -0.747 174.715 175.510 -0.080 0.000 1.026 329 N CA -0.359 52.669 53.050 -0.036 0.000 0.857 329 N CB 2.992 41.478 38.487 -0.002 0.000 1.256 329 N HN 0.461 nan 8.380 nan 0.000 0.484 330 I N 1.633 122.106 120.570 -0.162 0.000 2.686 330 I HA 0.404 4.576 4.170 0.003 0.000 0.295 330 I C -0.823 175.142 176.117 -0.252 0.000 1.114 330 I CA -0.711 60.363 61.300 -0.376 0.000 1.038 330 I CB 2.529 39.871 38.000 -1.098 0.000 1.238 330 I HN 0.145 nan 8.210 nan 0.000 0.420 331 L N 5.403 126.530 121.223 -0.161 0.000 2.325 331 L HA 0.533 4.875 4.340 0.003 0.000 0.281 331 L C -1.119 175.830 176.870 0.132 0.000 1.004 331 L CA -0.293 54.524 54.840 -0.038 0.000 0.823 331 L CB 1.463 43.522 42.059 -0.000 0.000 1.236 331 L HN 0.419 nan 8.230 nan 0.000 0.415 332 F N 1.436 121.368 119.950 -0.031 0.000 2.426 332 F HA 0.389 4.917 4.527 0.002 0.000 0.348 332 F C 0.268 175.952 175.800 -0.192 0.000 1.124 332 F CA -0.845 57.044 58.000 -0.185 0.000 1.008 332 F CB 2.316 41.191 39.000 -0.209 0.000 1.139 332 F HN 0.358 nan 8.300 nan 0.000 0.452 333 T N 4.548 119.035 114.554 -0.112 0.000 2.794 333 T HA 0.459 4.811 4.350 0.003 0.000 0.280 333 T C -0.461 174.067 174.700 -0.286 0.000 0.987 333 T CA -0.278 61.786 62.100 -0.060 0.000 0.993 333 T CB 0.937 69.807 68.868 0.003 0.000 0.939 333 T HN 0.207 nan 8.240 nan 0.000 0.449 334 F N 0.000 119.940 119.950 -0.016 0.000 2.286 334 F HA 0.000 4.528 4.527 0.002 0.000 0.279 334 F CA 0.000 57.964 58.000 -0.061 0.000 1.383 334 F CB 0.000 38.968 39.000 -0.052 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574