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 1j58_1_A DATA FIRST_RESID 8 DATA SEQUENCE PQPIRGDKGA TVKIPRNIER DRQNPDXLVP PETDHGTVSN XKFSFSDTHN DATA SEQUENCE RLEKGGYARE VTVRELPISE NLASVNXRLK PGAIRELHWH KEAEWAYXIY DATA SEQUENCE GSARVTIVDE KGRSFIDDVG EGDLWYFPSG LPHSIQALEE GAEFLLVFDD DATA SEQUENCE GSFSENSTFQ LTDWLAHTPK EVIAANFGVT KEEISNLPGK EKYIFENQLP DATA SEQUENCE GSLKDDIVEG PNGEVPYPFT YRLLEQEPIE SEGGKVYIAD STNFKVSKTI DATA SEQUENCE ASALVTVEPG AXRELHWHPN THEWQYYISG KARXTVFASD GHARTFNYQA DATA SEQUENCE GDVGYVPFAX GHYVENIGDE PLVFLEIFKD DHYADVSLNQ WLAXLPETFV DATA SEQUENCE QAHLDLGKDF TDVLSKEKHP VV 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.289 177.300 -0.018 0.000 1.155 8 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 8 P CB 0.000 31.688 31.700 -0.021 0.000 0.726 9 Q N 1.044 120.833 119.800 -0.018 0.000 2.397 9 Q HA 0.399 4.739 4.340 0.001 0.000 0.275 9 Q C -2.575 173.412 176.000 -0.021 0.000 1.090 9 Q CA -1.543 54.249 55.803 -0.019 0.000 0.809 9 Q CB 2.980 31.709 28.738 -0.016 0.000 1.362 9 Q HN 0.332 nan 8.270 nan 0.000 0.431 10 P HA 0.261 nan 4.420 nan 0.000 0.237 10 P C -0.580 176.707 177.300 -0.022 0.000 1.788 10 P CA 0.339 63.424 63.100 -0.026 0.000 1.061 10 P CB -0.219 31.464 31.700 -0.028 0.000 1.967 11 I N 1.624 122.182 120.570 -0.020 0.000 2.533 11 I HA 0.439 4.610 4.170 0.001 0.000 0.290 11 I C 0.339 176.446 176.117 -0.016 0.000 1.056 11 I CA -0.815 60.475 61.300 -0.017 0.000 1.057 11 I CB 3.156 41.147 38.000 -0.015 0.000 1.240 11 I HN -0.013 nan 8.210 nan 0.000 0.423 12 R N 4.803 125.293 120.500 -0.016 0.000 2.521 12 R HA 0.531 4.871 4.340 0.001 0.000 0.295 12 R C 0.295 176.587 176.300 -0.014 0.000 1.183 12 R CA 0.353 56.444 56.100 -0.015 0.000 0.957 12 R CB 1.299 31.589 30.300 -0.016 0.000 1.171 12 R HN 0.937 nan 8.270 nan 0.000 0.494 13 G N 4.256 113.048 108.800 -0.013 0.000 2.591 13 G HA2 -0.437 3.523 3.960 0.001 0.000 0.298 13 G HA3 -0.437 3.523 3.960 0.001 0.000 0.298 13 G C 0.104 174.997 174.900 -0.012 0.000 1.195 13 G CA 0.733 45.826 45.100 -0.012 0.000 0.989 13 G HN 0.775 nan 8.290 nan 0.000 0.551 14 D N 1.115 121.507 120.400 -0.012 0.000 2.342 14 D HA 0.325 4.966 4.640 0.001 0.000 0.221 14 D C 0.747 177.040 176.300 -0.012 0.000 1.101 14 D CA 0.395 54.388 54.000 -0.012 0.000 0.837 14 D CB 0.191 40.984 40.800 -0.012 0.000 0.938 14 D HN 0.626 nan 8.370 nan 0.000 0.508 15 K N 0.280 120.673 120.400 -0.013 0.000 2.156 15 K HA 0.604 4.924 4.320 0.001 0.000 0.250 15 K C 0.566 177.158 176.600 -0.014 0.000 0.955 15 K CA -0.529 55.750 56.287 -0.013 0.000 0.855 15 K CB 1.940 34.432 32.500 -0.013 0.000 1.101 15 K HN 0.163 nan 8.250 nan 0.000 0.434 16 G N 0.251 109.043 108.800 -0.014 0.000 2.698 16 G HA2 0.168 4.128 3.960 0.001 0.000 0.225 16 G HA3 0.168 4.128 3.960 0.001 0.000 0.225 16 G C -1.186 173.706 174.900 -0.014 0.000 1.345 16 G CA -0.509 44.581 45.100 -0.015 0.000 0.871 16 G HN 0.938 nan 8.290 nan 0.000 0.540 17 A N -1.924 120.887 122.820 -0.015 0.000 2.540 17 A HA 1.026 5.346 4.320 0.001 0.000 0.291 17 A C 0.231 177.806 177.584 -0.014 0.000 1.083 17 A CA 0.840 52.869 52.037 -0.013 0.000 0.650 17 A CB 0.438 19.431 19.000 -0.012 0.000 1.292 17 A HN 2.644 nan 8.150 nan 0.000 0.435 18 T N -0.764 113.782 114.554 -0.013 0.000 2.898 18 T HA 0.509 4.860 4.350 0.001 0.000 0.301 18 T C 0.198 174.890 174.700 -0.014 0.000 1.049 18 T CA -0.356 61.736 62.100 -0.013 0.000 1.095 18 T CB 0.624 69.485 68.868 -0.011 0.000 0.976 18 T HN 1.090 nan 8.240 nan 0.000 0.539 19 V N 3.682 123.588 119.914 -0.015 0.000 2.488 19 V HA 0.214 4.335 4.120 0.001 0.000 0.277 19 V C 1.205 177.292 176.094 -0.013 0.000 1.046 19 V CA -0.401 61.890 62.300 -0.015 0.000 0.986 19 V CB 0.970 32.782 31.823 -0.017 0.000 0.989 19 V HN 0.883 nan 8.190 nan 0.000 0.475 20 K N 3.883 124.276 120.400 -0.012 0.000 2.354 20 K HA 0.315 4.635 4.320 0.001 0.000 0.194 20 K C 0.411 177.005 176.600 -0.010 0.000 1.038 20 K CA 0.327 56.608 56.287 -0.010 0.000 1.052 20 K CB 0.503 32.997 32.500 -0.009 0.000 0.861 20 K HN 0.796 nan 8.250 nan 0.000 0.535 21 I N -0.597 119.967 120.570 -0.011 0.000 2.924 21 I HA 0.442 4.612 4.170 0.001 0.000 0.316 21 I C -2.404 173.706 176.117 -0.011 0.000 1.014 21 I CA -2.695 58.599 61.300 -0.010 0.000 1.106 21 I CB 0.422 38.416 38.000 -0.010 0.000 1.311 21 I HN -0.288 nan 8.210 nan 0.000 0.502 22 P HA 0.171 nan 4.420 nan 0.000 0.265 22 P C -1.209 176.084 177.300 -0.012 0.000 1.193 22 P CA 0.032 63.126 63.100 -0.010 0.000 0.765 22 P CB 0.406 32.101 31.700 -0.009 0.000 0.823 23 R N 1.254 121.745 120.500 -0.014 0.000 2.869 23 R HA 0.541 4.881 4.340 0.001 0.000 0.263 23 R C -0.858 175.431 176.300 -0.018 0.000 1.066 23 R CA -1.010 55.080 56.100 -0.017 0.000 0.960 23 R CB 0.864 31.153 30.300 -0.018 0.000 1.221 23 R HN 0.115 nan 8.270 nan 0.000 0.474 24 N N 1.127 119.813 118.700 -0.023 0.000 2.817 24 N HA 0.109 4.850 4.740 0.001 0.000 0.234 24 N C 0.175 175.669 175.510 -0.027 0.000 1.066 24 N CA -0.317 52.719 53.050 -0.025 0.000 0.926 24 N CB 0.916 39.385 38.487 -0.030 0.000 1.176 24 N HN 0.701 nan 8.380 nan 0.000 0.506 25 I N 2.887 123.443 120.570 -0.023 0.000 2.286 25 I HA -0.173 3.998 4.170 0.001 0.000 0.248 25 I C 1.487 177.589 176.117 -0.025 0.000 1.115 25 I CA 1.519 62.805 61.300 -0.023 0.000 1.392 25 I CB 0.211 38.200 38.000 -0.018 0.000 1.065 25 I HN 0.408 nan 8.210 nan 0.000 0.418 26 E N 0.286 120.472 120.200 -0.024 0.000 2.077 26 E HA -0.180 4.170 4.350 0.001 0.000 0.193 26 E C 2.349 178.928 176.600 -0.034 0.000 0.989 26 E CA 1.329 57.713 56.400 -0.026 0.000 0.800 26 E CB -0.278 29.408 29.700 -0.023 0.000 0.746 26 E HN 0.433 nan 8.360 nan 0.000 0.452 27 R N 0.529 121.005 120.500 -0.041 0.000 2.090 27 R HA -0.077 4.263 4.340 0.001 0.000 0.228 27 R C 1.521 177.788 176.300 -0.056 0.000 1.110 27 R CA 1.224 57.292 56.100 -0.054 0.000 0.973 27 R CB -0.184 30.080 30.300 -0.060 0.000 0.869 27 R HN 0.199 nan 8.270 nan 0.000 0.440 28 D N 0.637 121.009 120.400 -0.047 0.000 2.144 28 D HA -0.130 4.510 4.640 0.001 0.000 0.199 28 D C 1.896 178.168 176.300 -0.045 0.000 0.984 28 D CA 1.165 55.137 54.000 -0.047 0.000 0.834 28 D CB -0.091 40.686 40.800 -0.038 0.000 0.955 28 D HN 0.165 nan 8.370 nan 0.000 0.465 29 R N 0.233 120.710 120.500 -0.038 0.000 2.148 29 R HA -0.028 4.312 4.340 0.001 0.000 0.227 29 R C 2.197 178.474 176.300 -0.040 0.000 1.103 29 R CA 0.791 56.871 56.100 -0.033 0.000 0.983 29 R CB -0.035 30.250 30.300 -0.025 0.000 0.874 29 R HN 0.351 nan 8.270 nan 0.000 0.451 30 Q N -0.111 119.659 119.800 -0.050 0.000 2.389 30 Q HA 0.024 4.365 4.340 0.001 0.000 0.204 30 Q C 0.029 175.979 176.000 -0.084 0.000 0.944 30 Q CA 0.528 56.294 55.803 -0.061 0.000 0.908 30 Q CB 0.372 29.070 28.738 -0.066 0.000 1.002 30 Q HN 0.237 nan 8.270 nan 0.000 0.493 31 N N 0.562 119.212 118.700 -0.084 0.000 2.806 31 N HA 0.150 4.891 4.740 0.001 0.000 0.315 31 N C -2.251 173.208 175.510 -0.084 0.000 1.738 31 N CA -1.204 51.785 53.050 -0.102 0.000 0.993 31 N CB 1.080 39.501 38.487 -0.111 0.000 1.324 31 N HN 0.038 nan 8.380 nan 0.000 0.493 32 P HA -0.111 nan 4.420 nan 0.000 0.215 32 P C 0.240 177.507 177.300 -0.055 0.000 1.153 32 P CA 1.314 64.384 63.100 -0.050 0.000 0.853 32 P CB 0.437 32.117 31.700 -0.034 0.000 0.788 36 V N 2.461 122.343 119.914 -0.053 0.000 2.383 36 V HA 0.473 4.593 4.120 0.001 0.000 0.264 36 V C -2.300 173.767 176.094 -0.045 0.000 1.001 36 V CA -1.066 61.209 62.300 -0.042 0.000 0.828 36 V CB 0.707 32.511 31.823 -0.031 0.000 1.069 36 V HN 0.064 nan 8.190 nan 0.000 0.451 37 P HA 0.301 nan 4.420 nan 0.000 0.273 37 P C -2.604 174.679 177.300 -0.027 0.000 1.250 37 P CA -1.217 61.849 63.100 -0.057 0.000 0.793 37 P CB 0.034 31.688 31.700 -0.077 0.000 1.011 38 P HA 0.044 nan 4.420 nan 0.000 0.272 38 P C 0.610 177.912 177.300 0.003 0.000 1.223 38 P CA 0.079 63.182 63.100 0.007 0.000 0.784 38 P CB 0.438 32.158 31.700 0.033 0.000 0.923 39 E N 0.905 121.104 120.200 -0.001 0.000 2.265 39 E HA -0.148 4.202 4.350 0.001 0.000 0.196 39 E C 1.181 177.781 176.600 -0.000 0.000 0.996 39 E CA 1.744 58.141 56.400 -0.006 0.000 0.832 39 E CB -0.733 28.958 29.700 -0.014 0.000 0.756 39 E HN 0.494 nan 8.360 nan 0.000 0.491 40 T N -2.048 112.512 114.554 0.011 0.000 3.113 40 T HA 0.022 4.373 4.350 0.001 0.000 0.256 40 T C 0.292 175.030 174.700 0.063 0.000 1.131 40 T CA 0.085 62.199 62.100 0.023 0.000 1.074 40 T CB -0.130 68.752 68.868 0.023 0.000 0.944 40 T HN -0.093 nan 8.240 nan 0.000 0.516 41 D N 1.818 122.254 120.400 0.059 0.000 2.382 41 D HA 0.492 5.133 4.640 0.001 0.000 0.245 41 D C -0.337 176.037 176.300 0.124 0.000 1.120 41 D CA 0.481 54.523 54.000 0.071 0.000 0.890 41 D CB 0.524 41.328 40.800 0.007 0.000 1.201 41 D HN 0.497 nan 8.370 nan 0.000 0.433 42 H N -0.222 118.831 119.070 -0.027 0.000 3.094 42 H HA 0.507 5.064 4.556 0.002 0.000 0.335 42 H C -0.135 175.091 175.328 -0.171 0.000 1.254 42 H CA 0.207 56.205 56.048 -0.084 0.000 1.240 42 H CB 1.016 30.732 29.762 -0.077 0.000 1.936 42 H HN 0.623 nan 8.280 nan 0.000 0.536 43 G N 1.461 109.725 108.800 -0.894 0.000 2.758 43 G HA2 -0.127 3.833 3.960 0.001 0.000 0.686 43 G HA3 -0.127 3.833 3.960 0.001 0.000 0.686 43 G C -0.645 174.102 174.900 -0.255 0.000 1.389 43 G CA -0.363 44.257 45.100 -0.799 0.000 0.845 43 G HN 0.752 nan 8.290 nan 0.000 0.572 44 T N 0.514 115.030 114.554 -0.064 0.000 2.834 44 T HA 0.491 4.842 4.350 0.001 0.000 0.298 44 T C 0.391 175.177 174.700 0.142 0.000 0.966 44 T CA 0.179 62.309 62.100 0.049 0.000 1.141 44 T CB 1.208 70.111 68.868 0.058 0.000 0.905 44 T HN 1.138 nan 8.240 nan 0.000 0.535 45 V N 3.045 123.023 119.914 0.107 0.000 2.760 45 V HA 0.342 4.462 4.120 0.001 0.000 0.309 45 V C 0.291 176.480 176.094 0.159 0.000 1.077 45 V CA -1.030 61.358 62.300 0.146 0.000 0.910 45 V CB 2.381 34.319 31.823 0.191 0.000 1.008 45 V HN 0.927 nan 8.190 nan 0.000 0.424 46 S N 2.801 118.578 115.700 0.129 0.000 2.580 46 S HA 0.120 4.590 4.470 0.001 0.000 0.266 46 S C 0.347 175.041 174.600 0.157 0.000 1.354 46 S CA -0.004 58.256 58.200 0.101 0.000 1.008 46 S CB 0.350 63.573 63.200 0.038 0.000 0.898 46 S HN 0.879 nan 8.310 nan 0.000 0.555 50 F N 1.637 121.567 119.950 -0.033 0.000 2.635 50 F HA 0.343 4.873 4.527 0.004 0.000 0.314 50 F C -1.149 174.625 175.800 -0.044 0.000 1.119 50 F CA -0.286 57.682 58.000 -0.054 0.000 1.000 50 F CB 2.225 41.174 39.000 -0.085 0.000 1.278 50 F HN 0.444 nan 8.300 nan 0.000 0.446 51 S N 4.192 119.719 115.700 -0.289 0.000 2.508 51 S HA 0.369 4.840 4.470 0.001 0.000 0.284 51 S C 0.805 175.469 174.600 0.106 0.000 1.192 51 S CA -0.351 57.824 58.200 -0.041 0.000 1.070 51 S CB 0.554 63.695 63.200 -0.099 0.000 1.004 51 S HN 0.565 nan 8.310 nan 0.000 0.493 52 F N 2.925 123.026 119.950 0.251 0.000 2.269 52 F HA -0.026 4.502 4.527 0.002 0.000 0.301 52 F C 2.657 178.554 175.800 0.161 0.000 1.082 52 F CA 1.133 59.290 58.000 0.263 0.000 1.360 52 F CB -0.273 38.890 39.000 0.272 0.000 1.041 52 F HN 0.544 nan 8.300 nan 0.000 0.512 53 S N -0.979 114.876 115.700 0.259 0.000 2.474 53 S HA -0.132 4.338 4.470 0.001 0.000 0.235 53 S C 1.052 175.699 174.600 0.078 0.000 0.997 53 S CA 0.911 59.190 58.200 0.131 0.000 0.949 53 S CB -0.241 63.003 63.200 0.073 0.000 0.766 53 S HN 0.304 nan 8.310 nan 0.000 0.517 54 D N 1.902 122.337 120.400 0.058 0.000 2.395 54 D HA 0.104 4.745 4.640 0.001 0.000 0.226 54 D C 0.537 176.962 176.300 0.209 0.000 1.146 54 D CA 0.216 54.230 54.000 0.023 0.000 0.830 54 D CB 0.376 41.017 40.800 -0.265 0.000 0.958 54 D HN 0.459 nan 8.370 nan 0.000 0.501 55 T N -2.877 111.823 114.554 0.244 0.000 2.924 55 T HA 0.177 4.528 4.350 0.001 0.000 0.291 55 T C -0.089 174.741 174.700 0.217 0.000 1.045 55 T CA -0.867 61.398 62.100 0.275 0.000 1.015 55 T CB 2.472 71.533 68.868 0.322 0.000 1.103 55 T HN 0.048 nan 8.240 nan 0.000 0.496 56 H N 2.643 121.783 119.070 0.116 0.000 2.886 56 H HA 0.186 4.742 4.556 0.001 0.000 0.329 56 H C -0.690 174.689 175.328 0.086 0.000 1.044 56 H CA 0.092 56.186 56.048 0.076 0.000 1.456 56 H CB 0.505 30.300 29.762 0.055 0.000 1.464 56 H HN 0.581 nan 8.280 nan 0.000 0.573 57 N N 4.520 122.987 118.700 -0.387 0.000 2.437 57 N HA 0.087 4.827 4.740 0.001 0.000 0.259 57 N C -0.572 174.730 175.510 -0.348 0.000 0.983 57 N CA -0.496 52.404 53.050 -0.251 0.000 0.937 57 N CB 0.560 38.890 38.487 -0.262 0.000 1.122 57 N HN 0.622 nan 8.380 nan 0.000 0.499 58 R N 4.790 125.273 120.500 -0.029 0.000 2.242 58 R HA 0.243 4.583 4.340 0.001 0.000 0.334 58 R C -0.550 175.836 176.300 0.143 0.000 1.071 58 R CA -0.258 55.899 56.100 0.094 0.000 0.922 58 R CB 0.123 30.545 30.300 0.203 0.000 1.023 58 R HN 0.503 nan 8.270 nan 0.000 0.458 59 L N 4.421 125.701 121.223 0.094 0.000 2.289 59 L HA 0.454 4.795 4.340 0.001 0.000 0.285 59 L C 0.116 177.080 176.870 0.157 0.000 1.049 59 L CA -0.618 54.306 54.840 0.139 0.000 0.804 59 L CB 1.427 43.531 42.059 0.074 0.000 1.195 59 L HN 0.584 nan 8.230 nan 0.000 0.428 60 E N 1.925 122.236 120.200 0.185 0.000 2.433 60 E HA 0.361 4.711 4.350 0.001 0.000 0.273 60 E C -1.125 175.562 176.600 0.145 0.000 0.950 60 E CA -0.999 55.510 56.400 0.181 0.000 0.796 60 E CB 2.049 31.903 29.700 0.256 0.000 1.330 60 E HN 0.337 nan 8.360 nan 0.000 0.455 61 K N 0.448 120.932 120.400 0.139 0.000 2.336 61 K HA 0.373 4.693 4.320 0.001 0.000 0.290 61 K C 0.623 177.289 176.600 0.109 0.000 1.067 61 K CA 0.627 56.983 56.287 0.115 0.000 0.962 61 K CB 0.105 32.675 32.500 0.117 0.000 1.008 61 K HN 0.793 nan 8.250 nan 0.000 0.467 62 G N 1.513 110.358 108.800 0.077 0.000 2.260 62 G HA2 -0.060 3.900 3.960 0.001 0.000 0.179 62 G HA3 -0.060 3.900 3.960 0.001 0.000 0.179 62 G C 0.321 175.226 174.900 0.008 0.000 1.002 62 G CA -0.463 44.659 45.100 0.036 0.000 0.677 62 G HN 1.019 nan 8.290 nan 0.000 0.486 63 G N -0.991 107.829 108.800 0.033 0.000 2.368 63 G HA2 0.696 4.656 3.960 0.001 0.000 0.269 63 G HA3 0.696 4.656 3.960 0.001 0.000 0.269 63 G C -0.995 173.951 174.900 0.078 0.000 1.291 63 G CA 0.345 45.422 45.100 -0.040 0.000 0.903 63 G HN 1.822 nan 8.290 nan 0.000 0.483 64 Y N -2.432 117.887 120.300 0.033 0.000 2.670 64 Y HA 0.921 5.471 4.550 0.000 0.000 0.334 64 Y C -0.426 175.506 175.900 0.053 0.000 1.185 64 Y CA -1.530 56.603 58.100 0.055 0.000 1.053 64 Y CB 1.252 39.724 38.460 0.022 0.000 1.298 64 Y HN 1.981 nan 8.280 nan 0.000 0.459 65 A N 1.976 125.057 122.820 0.435 0.000 2.513 65 A HA 0.826 5.147 4.320 0.001 0.000 0.296 65 A C -1.444 176.330 177.584 0.317 0.000 1.052 65 A CA -1.041 51.200 52.037 0.340 0.000 0.714 65 A CB 1.489 20.699 19.000 0.350 0.000 1.279 65 A HN 1.039 nan 8.150 nan 0.000 0.397 66 R N 1.545 122.228 120.500 0.304 0.000 2.795 66 R HA 0.795 5.136 4.340 0.001 0.000 0.275 66 R C -0.896 175.700 176.300 0.493 0.000 0.981 66 R CA -0.743 55.565 56.100 0.347 0.000 0.917 66 R CB 1.972 32.465 30.300 0.322 0.000 1.202 66 R HN 0.810 nan 8.270 nan 0.000 0.469 67 E N 1.039 121.520 120.200 0.469 0.000 2.343 67 E HA 0.519 4.869 4.350 0.001 0.000 0.270 67 E C -1.353 175.394 176.600 0.246 0.000 0.895 67 E CA -1.211 55.474 56.400 0.475 0.000 0.767 67 E CB 2.577 32.497 29.700 0.368 0.000 1.248 67 E HN 0.254 nan 8.360 nan 0.000 0.440 68 V N 2.027 122.018 119.914 0.127 0.000 2.409 68 V HA 0.411 4.532 4.120 0.001 0.000 0.290 68 V C -0.027 176.075 176.094 0.014 0.000 1.017 68 V CA -0.089 62.144 62.300 -0.112 0.000 0.841 68 V CB 1.052 32.681 31.823 -0.323 0.000 1.003 68 V HN 0.949 nan 8.190 nan 0.000 0.426 69 T N 1.130 115.646 114.554 -0.063 0.000 2.724 69 T HA 0.386 4.737 4.350 0.001 0.000 0.274 69 T C 0.956 175.593 174.700 -0.105 0.000 0.984 69 T CA -0.065 62.026 62.100 -0.015 0.000 1.024 69 T CB 1.651 70.534 68.868 0.025 0.000 1.320 69 T HN 0.112 nan 8.240 nan 0.000 0.555 70 V N 0.795 120.662 119.914 -0.077 0.000 2.867 70 V HA -0.037 4.083 4.120 0.001 0.000 0.260 70 V C 2.500 178.512 176.094 -0.137 0.000 1.099 70 V CA 1.611 63.842 62.300 -0.115 0.000 1.122 70 V CB -0.996 30.776 31.823 -0.084 0.000 0.708 70 V HN 0.776 nan 8.190 nan 0.000 0.490 71 R N -0.690 119.729 120.500 -0.135 0.000 2.236 71 R HA -0.026 4.315 4.340 0.001 0.000 0.208 71 R C 1.885 178.060 176.300 -0.208 0.000 1.036 71 R CA 1.124 57.141 56.100 -0.137 0.000 1.001 71 R CB 0.091 30.325 30.300 -0.109 0.000 0.896 71 R HN 0.490 nan 8.270 nan 0.000 0.464 72 E N -0.290 119.703 120.200 -0.345 0.000 2.256 72 E HA 0.078 4.428 4.350 0.001 0.000 0.198 72 E C -0.401 175.814 176.600 -0.641 0.000 0.908 72 E CA 0.366 56.345 56.400 -0.702 0.000 0.915 72 E CB 0.487 29.471 29.700 -1.195 0.000 0.890 72 E HN -0.076 nan 8.360 nan 0.000 0.484 73 L N 1.578 122.546 121.223 -0.424 0.000 2.433 73 L HA 0.391 4.731 4.340 0.001 0.000 0.256 73 L C -2.385 174.353 176.870 -0.221 0.000 1.063 73 L CA -2.122 52.565 54.840 -0.255 0.000 0.922 73 L CB 1.413 43.346 42.059 -0.208 0.000 1.238 73 L HN -0.131 nan 8.230 nan 0.000 0.466 74 P HA -0.199 nan 4.420 nan 0.000 0.217 74 P C 1.629 178.807 177.300 -0.205 0.000 1.151 74 P CA 1.153 64.160 63.100 -0.154 0.000 0.849 74 P CB 0.268 31.907 31.700 -0.101 0.000 0.787 75 I N -1.200 119.213 120.570 -0.261 0.000 2.454 75 I HA -0.103 4.068 4.170 0.001 0.000 0.254 75 I C 0.934 176.642 176.117 -0.681 0.000 1.156 75 I CA 1.250 62.334 61.300 -0.360 0.000 1.433 75 I CB -0.499 37.316 38.000 -0.308 0.000 1.082 75 I HN -0.204 nan 8.210 nan 0.000 0.432 76 S N 0.808 116.049 115.700 -0.765 0.000 3.483 76 S HA 0.144 4.614 4.470 0.001 0.000 0.274 76 S C 1.086 175.514 174.600 -0.287 0.000 1.289 76 S CA -0.358 57.373 58.200 -0.783 0.000 0.938 76 S CB -0.463 62.456 63.200 -0.469 0.000 1.453 76 S HN 0.403 nan 8.310 nan 0.000 0.494 77 E N 2.028 122.095 120.200 -0.222 0.000 2.299 77 E HA -0.052 4.298 4.350 0.001 0.000 0.193 77 E C 1.380 177.965 176.600 -0.025 0.000 0.998 77 E CA 0.344 56.684 56.400 -0.099 0.000 0.851 77 E CB 0.097 29.749 29.700 -0.080 0.000 0.795 77 E HN 0.760 nan 8.360 nan 0.000 0.492 78 N N 0.416 119.123 118.700 0.012 0.000 2.254 78 N HA 0.033 4.774 4.740 0.001 0.000 0.190 78 N C 0.116 175.647 175.510 0.034 0.000 1.107 78 N CA 0.172 53.256 53.050 0.057 0.000 0.869 78 N CB 0.554 39.112 38.487 0.120 0.000 0.983 78 N HN 0.024 nan 8.380 nan 0.000 0.487 79 L N 0.170 121.398 121.223 0.009 0.000 2.445 79 L HA 0.801 5.141 4.340 0.001 0.000 0.262 79 L C -0.979 175.801 176.870 -0.149 0.000 0.974 79 L CA -0.969 53.790 54.840 -0.135 0.000 0.822 79 L CB 2.281 44.168 42.059 -0.286 0.000 1.339 79 L HN 0.065 nan 8.230 nan 0.000 0.409 80 A N 1.412 124.125 122.820 -0.180 0.000 2.527 80 A HA 0.921 5.242 4.320 0.001 0.000 0.293 80 A C -1.134 176.390 177.584 -0.100 0.000 1.117 80 A CA -0.547 51.472 52.037 -0.030 0.000 0.723 80 A CB 2.253 21.332 19.000 0.131 0.000 1.313 80 A HN 0.509 nan 8.150 nan 0.000 0.411 81 S N -0.622 115.153 115.700 0.124 0.000 2.564 81 S HA 0.724 5.194 4.470 0.001 0.000 0.274 81 S C -1.646 173.229 174.600 0.458 0.000 1.124 81 S CA -0.381 57.939 58.200 0.201 0.000 0.869 81 S CB 1.609 65.019 63.200 0.350 0.000 1.105 81 S HN 1.181 nan 8.310 nan 0.000 0.472 82 V N 4.085 124.234 119.914 0.391 0.000 2.588 82 V HA 0.534 4.654 4.120 0.001 0.000 0.304 82 V C -0.040 176.113 176.094 0.098 0.000 1.042 82 V CA -0.880 61.656 62.300 0.394 0.000 0.877 82 V CB 1.849 33.946 31.823 0.458 0.000 0.996 82 V HN 0.931 nan 8.190 nan 0.000 0.425 86 L N 3.527 124.645 121.223 -0.175 0.000 2.408 86 L HA 0.555 4.895 4.340 0.001 0.000 0.268 86 L C 0.264 177.130 176.870 -0.007 0.000 0.986 86 L CA -0.963 53.849 54.840 -0.046 0.000 0.820 86 L CB 2.463 44.573 42.059 0.084 0.000 1.303 86 L HN 0.398 nan 8.230 nan 0.000 0.411 87 K N 2.388 122.780 120.400 -0.014 0.000 2.138 87 K HA 0.321 4.641 4.320 0.001 0.000 0.251 87 K C -2.393 174.219 176.600 0.020 0.000 1.015 87 K CA -1.576 54.719 56.287 0.014 0.000 0.917 87 K CB 0.264 32.772 32.500 0.013 0.000 1.021 87 K HN 0.235 nan 8.250 nan 0.000 0.485 88 P HA -0.105 nan 4.420 nan 0.000 0.261 88 P C 0.451 177.748 177.300 -0.006 0.000 1.183 88 P CA 1.216 64.326 63.100 0.017 0.000 0.761 88 P CB 0.326 32.040 31.700 0.024 0.000 0.785 89 G N 2.499 111.286 108.800 -0.022 0.000 2.267 89 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 89 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 89 G C 0.537 175.383 174.900 -0.090 0.000 0.998 89 G CA 0.070 45.142 45.100 -0.046 0.000 0.620 89 G HN 0.857 nan 8.290 nan 0.000 0.529 90 A N 0.058 122.828 122.820 -0.084 0.000 2.498 90 A HA 0.588 4.908 4.320 0.001 0.000 0.239 90 A C 0.407 177.854 177.584 -0.228 0.000 1.068 90 A CA 0.612 52.558 52.037 -0.150 0.000 0.766 90 A CB 0.180 19.130 19.000 -0.083 0.000 1.003 90 A HN 0.877 nan 8.150 nan 0.000 0.497 91 I N 1.324 121.615 120.570 -0.465 0.000 2.433 91 I HA 0.371 4.542 4.170 0.001 0.000 0.292 91 I C 0.260 176.157 176.117 -0.367 0.000 1.001 91 I CA -0.788 60.209 61.300 -0.505 0.000 1.119 91 I CB 1.852 39.316 38.000 -0.893 0.000 1.289 91 I HN 0.717 nan 8.210 nan 0.000 0.438 92 R N 6.075 126.499 120.500 -0.127 0.000 2.205 92 R HA 0.162 4.502 4.340 0.001 0.000 0.342 92 R C -0.063 176.284 176.300 0.079 0.000 1.058 92 R CA -0.300 55.775 56.100 -0.041 0.000 0.904 92 R CB 0.284 30.642 30.300 0.097 0.000 1.089 92 R HN 0.585 nan 8.270 nan 0.000 0.471 93 E N 3.960 124.258 120.200 0.164 0.000 2.653 93 E HA -0.130 4.220 4.350 0.001 0.000 0.264 93 E C -0.434 176.366 176.600 0.333 0.000 0.949 93 E CA 0.076 56.675 56.400 0.333 0.000 0.953 93 E CB 0.488 30.398 29.700 0.351 0.000 0.925 93 E HN 0.586 nan 8.360 nan 0.000 0.475 94 L N 6.088 127.460 121.223 0.248 0.000 2.640 94 L HA -0.071 4.269 4.340 0.001 0.000 0.280 94 L C 0.581 177.581 176.870 0.217 0.000 1.229 94 L CA 0.850 55.776 54.840 0.143 0.000 0.919 94 L CB -0.228 41.904 42.059 0.123 0.000 1.168 94 L HN 0.607 nan 8.230 nan 0.000 0.496 95 H N 1.894 120.943 119.070 -0.035 0.000 2.902 95 H HA 0.476 5.032 4.556 0.000 0.000 0.297 95 H C -1.593 173.657 175.328 -0.130 0.000 1.406 95 H CA -1.143 54.896 56.048 -0.015 0.000 1.134 95 H CB 1.015 30.738 29.762 -0.064 0.000 1.833 95 H HN 0.612 nan 8.280 nan 0.000 0.527 96 W N 0.280 121.435 121.300 -0.240 0.000 3.025 96 W HA 0.647 5.307 4.660 -0.000 0.000 0.343 96 W C -1.934 174.554 176.519 -0.051 0.000 1.246 96 W CA -0.871 56.237 57.345 -0.394 0.000 1.178 96 W CB 0.746 30.057 29.460 -0.249 0.000 1.463 96 W HN 1.003 nan 8.180 nan 0.000 0.578 97 H N -1.497 117.868 119.070 0.492 0.000 2.990 97 H HA 0.482 5.038 4.556 0.001 0.000 0.336 97 H C 0.241 175.828 175.328 0.431 0.000 1.306 97 H CA -1.363 54.941 56.048 0.428 0.000 1.118 97 H CB 1.346 31.352 29.762 0.407 0.000 1.856 97 H HN 0.444 nan 8.280 nan 0.000 0.538 98 K N -0.235 120.483 120.400 0.530 0.000 2.148 98 K HA -0.022 4.298 4.320 0.001 0.000 0.204 98 K C -0.307 176.502 176.600 0.348 0.000 1.050 98 K CA 1.167 57.677 56.287 0.372 0.000 0.942 98 K CB 0.021 32.689 32.500 0.280 0.000 0.724 98 K HN 0.515 nan 8.250 nan 0.000 0.446 99 E N 0.429 120.867 120.200 0.396 0.000 2.349 99 E HA 0.275 4.625 4.350 0.001 0.000 0.265 99 E C -0.666 176.162 176.600 0.380 0.000 1.064 99 E CA -0.337 56.263 56.400 0.333 0.000 0.886 99 E CB 1.002 30.884 29.700 0.303 0.000 1.036 99 E HN 0.175 nan 8.360 nan 0.000 0.413 100 A N 1.871 124.826 122.820 0.226 0.000 2.351 100 A HA 0.308 4.628 4.320 0.001 0.000 0.257 100 A C -0.212 177.383 177.584 0.019 0.000 1.087 100 A CA -0.283 51.796 52.037 0.069 0.000 0.798 100 A CB 0.407 19.395 19.000 -0.021 0.000 1.033 100 A HN 0.662 nan 8.150 nan 0.000 0.488 101 E N 1.024 121.142 120.200 -0.136 0.000 2.234 101 E HA 0.446 4.797 4.350 0.001 0.000 0.266 101 E C -1.724 174.696 176.600 -0.301 0.000 0.877 101 E CA -0.501 55.756 56.400 -0.238 0.000 0.758 101 E CB 1.185 30.941 29.700 0.094 0.000 1.170 101 E HN 0.680 nan 8.360 nan 0.000 0.415 102 W N 4.017 125.034 121.300 -0.473 0.000 2.761 102 W HA 0.719 5.380 4.660 0.002 0.000 0.340 102 W C -1.606 174.599 176.519 -0.523 0.000 1.072 102 W CA -0.366 56.793 57.345 -0.310 0.000 1.215 102 W CB 1.817 31.209 29.460 -0.113 0.000 1.420 102 W HN 0.620 nan 8.180 nan 0.000 0.519 103 A N 4.393 126.398 122.820 -1.359 0.000 2.539 103 A HA 0.689 5.010 4.320 0.001 0.000 0.296 103 A C -2.483 174.143 177.584 -1.596 0.000 1.073 103 A CA -0.524 50.634 52.037 -1.465 0.000 0.700 103 A CB 1.349 19.022 19.000 -2.211 0.000 1.296 103 A HN 0.845 nan 8.150 nan 0.000 0.405 107 Y N 2.216 122.528 120.300 0.020 0.000 2.477 107 Y HA 0.682 5.232 4.550 0.000 0.000 0.347 107 Y C 0.425 176.339 175.900 0.024 0.000 0.981 107 Y CA 0.149 58.262 58.100 0.023 0.000 1.033 107 Y CB 1.757 40.240 38.460 0.039 0.000 1.245 107 Y HN 0.339 nan 8.280 nan 0.000 0.455 108 G N 2.731 110.882 108.800 -1.081 0.000 2.539 108 G HA2 0.168 4.128 3.960 0.001 0.000 0.256 108 G HA3 0.168 4.128 3.960 0.001 0.000 0.256 108 G C -0.673 174.030 174.900 -0.328 0.000 1.233 108 G CA 0.038 44.653 45.100 -0.809 0.000 0.936 108 G HN 1.879 nan 8.290 nan 0.000 0.571 109 S N -1.502 114.082 115.700 -0.193 0.000 2.587 109 S HA 0.995 5.465 4.470 0.001 0.000 0.269 109 S C -0.476 174.090 174.600 -0.057 0.000 1.154 109 S CA 0.467 58.599 58.200 -0.115 0.000 0.824 109 S CB 1.387 64.515 63.200 -0.120 0.000 1.118 109 S HN 2.762 nan 8.310 nan 0.000 0.462 110 A N 0.698 123.489 122.820 -0.049 0.000 2.612 110 A HA 0.851 5.172 4.320 0.001 0.000 0.293 110 A C -1.133 176.404 177.584 -0.077 0.000 1.075 110 A CA -0.883 51.124 52.037 -0.051 0.000 0.680 110 A CB 1.518 20.488 19.000 -0.049 0.000 1.279 110 A HN 1.035 nan 8.150 nan 0.000 0.411 111 R N 0.447 120.888 120.500 -0.097 0.000 2.346 111 R HA 0.673 5.014 4.340 0.001 0.000 0.311 111 R C -0.742 175.461 176.300 -0.162 0.000 0.983 111 R CA -0.335 55.697 56.100 -0.113 0.000 0.880 111 R CB 1.328 31.569 30.300 -0.099 0.000 1.100 111 R HN 1.149 nan 8.270 nan 0.000 0.453 112 V N 0.473 120.282 119.914 -0.175 0.000 2.815 112 V HA 0.776 4.896 4.120 0.001 0.000 0.314 112 V C -0.401 175.600 176.094 -0.155 0.000 1.064 112 V CA -0.589 61.577 62.300 -0.224 0.000 0.952 112 V CB 1.756 33.394 31.823 -0.307 0.000 1.020 112 V HN 0.945 nan 8.190 nan 0.000 0.439 113 T N 1.280 115.714 114.554 -0.200 0.000 2.906 113 T HA 0.844 5.195 4.350 0.001 0.000 0.295 113 T C -0.868 173.653 174.700 -0.299 0.000 1.061 113 T CA -0.592 61.404 62.100 -0.174 0.000 1.000 113 T CB 1.843 70.627 68.868 -0.140 0.000 1.103 113 T HN 1.413 nan 8.240 nan 0.000 0.486 114 I N 1.405 121.831 120.570 -0.240 0.000 2.785 114 I HA 0.602 4.772 4.170 0.001 0.000 0.293 114 I C -1.975 174.008 176.117 -0.225 0.000 1.446 114 I CA -0.952 60.111 61.300 -0.394 0.000 1.028 114 I CB 1.947 39.488 38.000 -0.765 0.000 1.349 114 I HN 0.673 nan 8.210 nan 0.000 0.438 115 V N 5.958 125.742 119.914 -0.217 0.000 2.588 115 V HA 0.405 4.525 4.120 0.001 0.000 0.304 115 V C -0.653 175.363 176.094 -0.130 0.000 1.042 115 V CA -0.530 61.701 62.300 -0.115 0.000 0.877 115 V CB 1.877 33.648 31.823 -0.086 0.000 0.996 115 V HN 0.846 nan 8.190 nan 0.000 0.425 116 D N 3.236 123.606 120.400 -0.051 0.000 2.478 116 D HA 0.119 4.759 4.640 0.001 0.000 0.269 116 D C 1.102 177.386 176.300 -0.027 0.000 1.232 116 D CA -0.507 53.479 54.000 -0.023 0.000 1.059 116 D CB 0.494 41.351 40.800 0.095 0.000 1.104 116 D HN 0.569 nan 8.370 nan 0.000 0.566 117 E N -0.257 119.936 120.200 -0.012 0.000 2.515 117 E HA -0.183 4.167 4.350 0.001 0.000 0.201 117 E C 0.417 177.010 176.600 -0.012 0.000 1.071 117 E CA 0.793 57.176 56.400 -0.028 0.000 0.880 117 E CB -0.289 29.400 29.700 -0.018 0.000 0.828 117 E HN 0.525 nan 8.360 nan 0.000 0.540 118 K N -0.164 120.241 120.400 0.008 0.000 2.373 118 K HA 0.217 4.538 4.320 0.001 0.000 0.202 118 K C 0.669 177.274 176.600 0.009 0.000 1.025 118 K CA 0.328 56.622 56.287 0.012 0.000 1.115 118 K CB 0.819 33.335 32.500 0.027 0.000 0.858 118 K HN 0.232 nan 8.250 nan 0.000 0.525 119 G N 2.406 111.207 108.800 0.001 0.000 2.143 119 G HA2 -0.302 3.658 3.960 0.001 0.000 0.248 119 G HA3 -0.302 3.658 3.960 0.001 0.000 0.248 119 G C -0.311 174.598 174.900 0.016 0.000 0.991 119 G CA -0.079 45.020 45.100 -0.001 0.000 0.689 119 G HN 0.258 nan 8.290 nan 0.000 0.522 120 R N 0.612 121.135 120.500 0.037 0.000 2.312 120 R HA 0.573 4.914 4.340 0.001 0.000 0.311 120 R C 0.528 176.879 176.300 0.085 0.000 1.004 120 R CA 0.253 56.393 56.100 0.067 0.000 0.902 120 R CB 1.364 31.720 30.300 0.094 0.000 1.073 120 R HN 0.434 nan 8.270 nan 0.000 0.457 121 S N 2.237 117.989 115.700 0.086 0.000 2.549 121 S HA 0.575 5.045 4.470 0.001 0.000 0.297 121 S C -0.763 173.953 174.600 0.194 0.000 1.115 121 S CA -0.757 57.497 58.200 0.090 0.000 1.059 121 S CB 1.250 64.464 63.200 0.024 0.000 1.046 121 S HN 0.533 nan 8.310 nan 0.000 0.506 122 F N 1.953 121.925 119.950 0.038 0.000 2.536 122 F HA 0.704 5.232 4.527 0.001 0.000 0.322 122 F C -1.457 174.362 175.800 0.031 0.000 1.144 122 F CA -0.997 57.067 58.000 0.106 0.000 0.924 122 F CB 1.045 40.236 39.000 0.319 0.000 1.181 122 F HN 0.620 nan 8.300 nan 0.000 0.438 123 I N 5.326 125.578 120.570 -0.529 0.000 2.533 123 I HA 0.437 4.608 4.170 0.001 0.000 0.290 123 I C -1.491 174.285 176.117 -0.568 0.000 1.056 123 I CA -0.567 60.501 61.300 -0.387 0.000 1.057 123 I CB 2.159 40.028 38.000 -0.218 0.000 1.240 123 I HN 0.541 nan 8.210 nan 0.000 0.423 124 D N 3.540 123.721 120.400 -0.365 0.000 2.623 124 D HA 0.346 4.986 4.640 0.001 0.000 0.241 124 D C -1.791 174.445 176.300 -0.106 0.000 1.241 124 D CA -0.370 53.473 54.000 -0.261 0.000 0.788 124 D CB 2.254 42.898 40.800 -0.260 0.000 1.413 124 D HN 0.253 nan 8.370 nan 0.000 0.429 125 D N 0.377 120.730 120.400 -0.078 0.000 2.177 125 D HA 0.463 5.104 4.640 0.001 0.000 0.247 125 D C -0.554 175.731 176.300 -0.026 0.000 1.063 125 D CA -0.209 53.756 54.000 -0.058 0.000 0.867 125 D CB 1.939 42.699 40.800 -0.068 0.000 1.168 125 D HN 0.034 nan 8.370 nan 0.000 0.445 126 V N 1.599 121.503 119.914 -0.017 0.000 2.487 126 V HA 0.709 4.829 4.120 0.001 0.000 0.298 126 V C 0.789 176.841 176.094 -0.071 0.000 1.028 126 V CA -0.659 61.636 62.300 -0.007 0.000 0.860 126 V CB 1.707 33.601 31.823 0.117 0.000 0.991 126 V HN 0.601 nan 8.190 nan 0.000 0.427 127 G N 2.714 111.445 108.800 -0.115 0.000 2.820 127 G HA2 0.570 4.531 3.960 0.001 0.000 0.291 127 G HA3 0.570 4.531 3.960 0.001 0.000 0.291 127 G C -0.552 174.222 174.900 -0.209 0.000 1.323 127 G CA -0.708 44.303 45.100 -0.149 0.000 1.055 127 G HN 0.664 nan 8.290 nan 0.000 0.520 128 E N -0.498 119.577 120.200 -0.209 0.000 2.480 128 E HA 0.330 4.681 4.350 0.001 0.000 0.258 128 E C 1.123 177.557 176.600 -0.276 0.000 0.984 128 E CA 1.289 57.545 56.400 -0.241 0.000 0.930 128 E CB 0.547 30.153 29.700 -0.157 0.000 0.936 128 E HN 1.012 nan 8.360 nan 0.000 0.466 129 G N 3.291 111.815 108.800 -0.461 0.000 2.195 129 G HA2 -0.206 3.755 3.960 0.001 0.000 0.246 129 G HA3 -0.206 3.755 3.960 0.001 0.000 0.246 129 G C -0.087 174.594 174.900 -0.366 0.000 0.984 129 G CA -0.034 44.836 45.100 -0.383 0.000 0.633 129 G HN 0.550 nan 8.290 nan 0.000 0.525 130 D N 0.314 120.473 120.400 -0.402 0.000 2.340 130 D HA 0.739 5.380 4.640 0.001 0.000 0.251 130 D C 0.931 177.001 176.300 -0.384 0.000 1.080 130 D CA -0.010 53.808 54.000 -0.303 0.000 0.971 130 D CB 1.374 42.046 40.800 -0.213 0.000 1.137 130 D HN 0.375 nan 8.370 nan 0.000 0.475 131 L N -0.534 120.510 121.223 -0.298 0.000 2.283 131 L HA 0.739 5.080 4.340 0.001 0.000 0.259 131 L C -1.072 175.690 176.870 -0.180 0.000 1.027 131 L CA -1.186 53.390 54.840 -0.441 0.000 0.828 131 L CB 1.579 43.413 42.059 -0.375 0.000 1.380 131 L HN 0.528 nan 8.230 nan 0.000 0.425 132 W N 0.215 121.310 121.300 -0.342 0.000 3.118 132 W HA 0.689 5.349 4.660 -0.000 0.000 0.328 132 W C -2.207 174.182 176.519 -0.217 0.000 1.239 132 W CA -1.469 55.776 57.345 -0.166 0.000 1.176 132 W CB 0.531 29.749 29.460 -0.403 0.000 1.433 132 W HN 0.407 nan 8.180 nan 0.000 0.562 133 Y N 2.702 123.095 120.300 0.155 0.000 2.362 133 Y HA 0.632 5.182 4.550 -0.000 0.000 0.326 133 Y C -1.966 174.034 175.900 0.166 0.000 1.083 133 Y CA -1.989 56.114 58.100 0.006 0.000 1.073 133 Y CB 1.316 39.695 38.460 -0.135 0.000 1.211 133 Y HN 0.465 nan 8.280 nan 0.000 0.433 134 F N 8.068 127.858 119.950 -0.266 0.000 2.375 134 F HA 0.468 4.995 4.527 -0.000 0.000 0.361 134 F C -2.173 173.399 175.800 -0.381 0.000 1.117 134 F CA -2.552 55.274 58.000 -0.289 0.000 1.037 134 F CB 1.456 40.166 39.000 -0.483 0.000 1.192 134 F HN 0.376 nan 8.300 nan 0.000 0.452 135 P HA -0.041 nan 4.420 nan 0.000 0.268 135 P C -0.414 176.962 177.300 0.127 0.000 1.208 135 P CA -0.173 62.998 63.100 0.119 0.000 0.777 135 P CB 0.544 32.409 31.700 0.275 0.000 0.875 136 S N 1.381 117.176 115.700 0.159 0.000 2.558 136 S HA 0.236 4.706 4.470 0.001 0.000 0.293 136 S C 1.464 176.179 174.600 0.191 0.000 1.292 136 S CA 0.302 58.634 58.200 0.220 0.000 1.063 136 S CB -0.813 62.507 63.200 0.199 0.000 0.831 136 S HN 1.016 nan 8.310 nan 0.000 0.499 137 G N 2.061 111.013 108.800 0.253 0.000 2.245 137 G HA2 -0.249 3.712 3.960 0.001 0.000 0.264 137 G HA3 -0.249 3.712 3.960 0.001 0.000 0.264 137 G C 0.031 174.944 174.900 0.021 0.000 0.985 137 G CA 0.333 45.532 45.100 0.164 0.000 0.625 137 G HN 0.817 nan 8.290 nan 0.000 0.536 138 L N 2.960 124.208 121.223 0.041 0.000 2.319 138 L HA 0.362 4.703 4.340 0.001 0.000 0.280 138 L C -1.447 175.396 176.870 -0.045 0.000 1.099 138 L CA -1.912 52.886 54.840 -0.070 0.000 0.828 138 L CB 0.890 42.877 42.059 -0.119 0.000 1.150 138 L HN 0.023 nan 8.230 nan 0.000 0.442 139 P HA 0.133 nan 4.420 nan 0.000 0.271 139 P C -1.202 175.907 177.300 -0.319 0.000 1.216 139 P CA 0.258 63.234 63.100 -0.208 0.000 0.771 139 P CB 0.824 32.421 31.700 -0.172 0.000 0.864 140 H N -0.179 118.590 119.070 -0.502 0.000 2.960 140 H HA 0.697 5.253 4.556 -0.000 0.000 0.323 140 H C -1.120 173.937 175.328 -0.452 0.000 1.326 140 H CA -0.984 54.675 56.048 -0.649 0.000 1.124 140 H CB 1.220 30.256 29.762 -1.209 0.000 1.853 140 H HN 0.530 nan 8.280 nan 0.000 0.536 141 S N 0.164 115.733 115.700 -0.219 0.000 2.596 141 S HA 0.728 5.199 4.470 0.001 0.000 0.270 141 S C -1.233 173.322 174.600 -0.076 0.000 1.155 141 S CA -0.907 57.252 58.200 -0.069 0.000 0.827 141 S CB 1.805 64.973 63.200 -0.054 0.000 1.130 141 S HN 0.606 nan 8.310 nan 0.000 0.467 142 I N 0.828 121.388 120.570 -0.017 0.000 2.619 142 I HA 0.540 4.710 4.170 0.001 0.000 0.292 142 I C -0.955 175.126 176.117 -0.060 0.000 1.100 142 I CA -0.388 60.860 61.300 -0.087 0.000 1.043 142 I CB 2.309 40.306 38.000 -0.006 0.000 1.239 142 I HN 0.800 nan 8.210 nan 0.000 0.420 143 Q N 4.728 124.477 119.800 -0.086 0.000 2.275 143 Q HA 0.712 5.053 4.340 0.001 0.000 0.266 143 Q C -1.172 174.798 176.000 -0.051 0.000 1.002 143 Q CA -0.617 55.137 55.803 -0.082 0.000 0.761 143 Q CB 2.196 30.872 28.738 -0.103 0.000 1.255 143 Q HN 0.837 nan 8.270 nan 0.000 0.446 144 A N 4.361 127.173 122.820 -0.015 0.000 2.445 144 A HA 0.385 4.706 4.320 0.001 0.000 0.242 144 A C -0.206 177.366 177.584 -0.020 0.000 1.075 144 A CA -0.187 51.856 52.037 0.011 0.000 0.777 144 A CB 0.291 19.322 19.000 0.052 0.000 1.013 144 A HN 0.857 nan 8.150 nan 0.000 0.493 145 L N 0.527 121.735 121.223 -0.026 0.000 2.985 145 L HA 0.249 4.589 4.340 0.001 0.000 0.201 145 L C 2.183 179.039 176.870 -0.023 0.000 1.291 145 L CA -0.501 54.318 54.840 -0.035 0.000 1.141 145 L CB -0.064 41.965 42.059 -0.051 0.000 2.131 145 L HN 0.967 nan 8.230 nan 0.000 0.538 146 E N 0.128 120.312 120.200 -0.026 0.000 2.267 146 E HA -0.219 4.131 4.350 0.001 0.000 0.197 146 E C 0.959 177.561 176.600 0.003 0.000 0.998 146 E CA 1.426 57.819 56.400 -0.011 0.000 0.830 146 E CB -0.160 29.532 29.700 -0.014 0.000 0.751 146 E HN 0.498 nan 8.360 nan 0.000 0.491 147 E N 0.776 120.965 120.200 -0.018 0.000 2.474 147 E HA 0.206 4.556 4.350 0.001 0.000 0.195 147 E C 0.974 177.629 176.600 0.091 0.000 1.039 147 E CA 0.612 57.016 56.400 0.007 0.000 0.881 147 E CB 0.562 30.185 29.700 -0.129 0.000 0.970 147 E HN 0.395 nan 8.360 nan 0.000 0.486 148 G N 1.179 110.015 108.800 0.061 0.000 2.681 148 G HA2 0.038 3.999 3.960 0.001 0.000 0.220 148 G HA3 0.038 3.999 3.960 0.001 0.000 0.220 148 G C -0.537 174.439 174.900 0.127 0.000 1.353 148 G CA -0.356 44.818 45.100 0.124 0.000 0.872 148 G HN 0.576 nan 8.290 nan 0.000 0.557 149 A N -0.671 122.283 122.820 0.224 0.000 2.594 149 A HA 0.857 5.177 4.320 0.001 0.000 0.296 149 A C -0.675 177.092 177.584 0.306 0.000 1.061 149 A CA 0.823 53.029 52.037 0.281 0.000 0.689 149 A CB 1.848 21.026 19.000 0.296 0.000 1.280 149 A HN 1.729 nan 8.150 nan 0.000 0.406 150 E N 0.700 121.107 120.200 0.344 0.000 2.278 150 E HA 0.705 5.055 4.350 0.001 0.000 0.272 150 E C -1.435 175.234 176.600 0.116 0.000 0.890 150 E CA -0.493 55.926 56.400 0.032 0.000 0.770 150 E CB 1.187 30.903 29.700 0.027 0.000 1.212 150 E HN 0.868 nan 8.360 nan 0.000 0.415 151 F N 1.977 121.901 119.950 -0.043 0.000 2.664 151 F HA 0.643 5.170 4.527 -0.000 0.000 0.317 151 F C -1.789 173.922 175.800 -0.149 0.000 1.108 151 F CA -1.436 56.493 58.000 -0.117 0.000 0.957 151 F CB 0.863 39.731 39.000 -0.220 0.000 1.365 151 F HN 0.306 nan 8.300 nan 0.000 0.475 152 L N 2.592 123.827 121.223 0.020 0.000 2.296 152 L HA 0.681 5.021 4.340 0.001 0.000 0.286 152 L C -1.397 175.447 176.870 -0.043 0.000 1.023 152 L CA -0.451 54.340 54.840 -0.082 0.000 0.812 152 L CB 1.336 43.336 42.059 -0.097 0.000 1.223 152 L HN 0.672 nan 8.230 nan 0.000 0.421 153 L N 5.568 126.758 121.223 -0.055 0.000 2.325 153 L HA 0.731 5.071 4.340 0.001 0.000 0.278 153 L C -0.931 175.718 176.870 -0.368 0.000 1.023 153 L CA -0.975 53.728 54.840 -0.228 0.000 0.811 153 L CB 2.012 43.977 42.059 -0.155 0.000 1.249 153 L HN 0.303 nan 8.230 nan 0.000 0.431 154 V N 2.389 121.976 119.914 -0.545 0.000 2.577 154 V HA 0.469 4.589 4.120 0.001 0.000 0.303 154 V C -0.807 174.810 176.094 -0.794 0.000 1.042 154 V CA -0.489 61.449 62.300 -0.604 0.000 0.872 154 V CB 1.786 33.316 31.823 -0.487 0.000 0.998 154 V HN 0.377 nan 8.190 nan 0.000 0.423 155 F N 2.379 122.087 119.950 -0.404 0.000 2.480 155 F HA 0.443 4.970 4.527 0.000 0.000 0.329 155 F C 0.722 176.380 175.800 -0.236 0.000 1.091 155 F CA -1.093 56.685 58.000 -0.369 0.000 0.972 155 F CB 1.525 40.096 39.000 -0.715 0.000 1.150 155 F HN 0.668 nan 8.300 nan 0.000 0.467 156 D N 0.241 120.668 120.400 0.045 0.000 2.856 156 D HA 0.061 4.702 4.640 0.001 0.000 0.242 156 D C -0.716 175.627 176.300 0.072 0.000 1.226 156 D CA 0.177 54.198 54.000 0.035 0.000 0.855 156 D CB -0.304 40.532 40.800 0.060 0.000 1.065 156 D HN 0.335 nan 8.370 nan 0.000 0.462 157 D N -1.038 119.411 120.400 0.083 0.000 2.861 157 D HA 0.230 4.870 4.640 0.001 0.000 0.216 157 D C 1.174 177.528 176.300 0.090 0.000 1.323 157 D CA -0.633 53.422 54.000 0.092 0.000 0.917 157 D CB 1.507 42.383 40.800 0.126 0.000 1.582 157 D HN 0.061 nan 8.370 nan 0.000 0.576 158 G N 1.409 110.237 108.800 0.047 0.000 2.471 158 G HA2 -0.152 3.808 3.960 0.001 0.000 0.219 158 G HA3 -0.152 3.808 3.960 0.001 0.000 0.219 158 G C 1.087 176.015 174.900 0.046 0.000 1.125 158 G CA 0.478 45.597 45.100 0.031 0.000 0.775 158 G HN 0.427 nan 8.290 nan 0.000 0.548 159 S N 0.084 115.811 115.700 0.046 0.000 2.603 159 S HA 0.178 4.649 4.470 0.001 0.000 0.220 159 S C 0.514 175.127 174.600 0.021 0.000 0.967 159 S CA -0.830 57.379 58.200 0.015 0.000 0.920 159 S CB -0.270 62.926 63.200 -0.007 0.000 0.773 159 S HN 0.365 nan 8.310 nan 0.000 0.529 160 F N 3.847 123.747 119.950 -0.083 0.000 2.604 160 F HA 0.094 4.620 4.527 -0.001 0.000 0.390 160 F C 0.796 176.502 175.800 -0.157 0.000 1.053 160 F CA 0.390 58.299 58.000 -0.152 0.000 1.256 160 F CB 0.262 39.147 39.000 -0.193 0.000 0.996 160 F HN 0.208 nan 8.300 nan 0.000 0.564 161 S N 3.030 118.217 115.700 -0.856 0.000 3.211 161 S HA 0.267 4.737 4.470 0.001 0.000 0.320 161 S C 0.579 174.735 174.600 -0.740 0.000 1.225 161 S CA -0.269 57.547 58.200 -0.640 0.000 1.044 161 S CB 0.819 63.818 63.200 -0.336 0.000 1.410 161 S HN 0.662 nan 8.310 nan 0.000 0.640 162 E N 1.097 121.016 120.200 -0.467 0.000 2.152 162 E HA -0.033 4.317 4.350 0.001 0.000 0.192 162 E C 0.858 177.186 176.600 -0.453 0.000 0.983 162 E CA 0.925 57.071 56.400 -0.423 0.000 0.818 162 E CB -0.618 28.895 29.700 -0.313 0.000 0.758 162 E HN 0.481 nan 8.360 nan 0.000 0.467 163 N N 0.616 119.069 118.700 -0.412 0.000 2.521 163 N HA 0.039 4.780 4.740 0.001 0.000 0.188 163 N C 0.881 176.109 175.510 -0.470 0.000 1.146 163 N CA 0.410 53.211 53.050 -0.416 0.000 0.893 163 N CB 0.481 38.799 38.487 -0.281 0.000 0.975 163 N HN 0.131 nan 8.380 nan 0.000 0.451 164 S N -0.639 114.760 115.700 -0.502 0.000 2.470 164 S HA 0.059 4.530 4.470 0.001 0.000 0.222 164 S C 0.739 175.175 174.600 -0.274 0.000 1.024 164 S CA 0.356 58.334 58.200 -0.370 0.000 0.931 164 S CB 0.482 63.342 63.200 -0.566 0.000 0.791 164 S HN 0.191 nan 8.310 nan 0.000 0.513 165 T N 2.465 116.761 114.554 -0.429 0.000 2.771 165 T HA 0.535 4.886 4.350 0.001 0.000 0.281 165 T C -0.872 173.484 174.700 -0.574 0.000 0.982 165 T CA -0.293 61.662 62.100 -0.241 0.000 0.978 165 T CB 0.564 69.409 68.868 -0.038 0.000 0.930 165 T HN 0.035 nan 8.240 nan 0.000 0.447 166 F N 2.379 121.965 119.950 -0.606 0.000 2.385 166 F HA 0.466 4.993 4.527 -0.001 0.000 0.360 166 F C 0.698 176.115 175.800 -0.639 0.000 1.122 166 F CA -1.066 56.377 58.000 -0.928 0.000 1.090 166 F CB 1.297 39.018 39.000 -2.133 0.000 1.150 166 F HN 0.306 nan 8.300 nan 0.000 0.472 167 Q N 2.178 121.901 119.800 -0.129 0.000 2.230 167 Q HA 0.281 4.621 4.340 0.001 0.000 0.253 167 Q C 0.886 177.031 176.000 0.242 0.000 0.919 167 Q CA -0.506 55.355 55.803 0.097 0.000 0.908 167 Q CB 1.667 30.479 28.738 0.122 0.000 1.245 167 Q HN 0.727 nan 8.270 nan 0.000 0.437 168 L N 2.551 123.976 121.223 0.337 0.000 1.990 168 L HA -0.240 4.101 4.340 0.001 0.000 0.213 168 L C 1.764 178.834 176.870 0.333 0.000 1.072 168 L CA 2.912 58.005 54.840 0.422 0.000 0.755 168 L CB -1.095 41.149 42.059 0.307 0.000 0.889 168 L HN 0.971 nan 8.230 nan 0.000 0.432 169 T N -4.263 110.420 114.554 0.214 0.000 2.951 169 T HA -0.149 4.201 4.350 0.001 0.000 0.268 169 T C 1.704 176.522 174.700 0.196 0.000 1.073 169 T CA 1.090 63.279 62.100 0.148 0.000 1.134 169 T CB -0.613 68.291 68.868 0.060 0.000 0.884 169 T HN 0.447 nan 8.240 nan 0.000 0.479 170 D N -0.044 120.500 120.400 0.239 0.000 2.149 170 D HA -0.072 4.569 4.640 0.001 0.000 0.201 170 D C 1.555 178.131 176.300 0.461 0.000 0.972 170 D CA 0.623 54.799 54.000 0.294 0.000 0.835 170 D CB -0.438 40.453 40.800 0.152 0.000 0.966 170 D HN 0.463 nan 8.370 nan 0.000 0.476 171 W N 1.263 122.689 121.300 0.210 0.000 2.354 171 W HA -0.073 4.589 4.660 0.004 0.000 0.315 171 W C 1.901 178.554 176.519 0.224 0.000 1.206 171 W CA 1.090 58.583 57.345 0.246 0.000 1.290 171 W CB -0.927 28.722 29.460 0.316 0.000 1.152 171 W HN 0.032 nan 8.180 nan 0.000 0.489 172 L N 0.756 122.131 121.223 0.253 0.000 2.083 172 L HA -0.166 4.175 4.340 0.001 0.000 0.209 172 L C 2.609 179.511 176.870 0.053 0.000 1.083 172 L CA 1.447 56.306 54.840 0.032 0.000 0.752 172 L CB -1.316 40.749 42.059 0.009 0.000 0.899 172 L HN 0.021 nan 8.230 nan 0.000 0.433 173 A N -1.025 121.849 122.820 0.090 0.000 2.121 173 A HA -0.166 4.154 4.320 0.001 0.000 0.218 173 A C 1.198 178.613 177.584 -0.282 0.000 1.154 173 A CA 1.171 53.160 52.037 -0.080 0.000 0.679 173 A CB -0.660 18.286 19.000 -0.090 0.000 0.795 173 A HN 0.518 nan 8.150 nan 0.000 0.458 174 H N -1.000 118.141 119.070 0.118 0.000 2.475 174 H HA 0.293 4.851 4.556 0.002 0.000 0.276 174 H C -0.680 174.733 175.328 0.141 0.000 1.126 174 H CA 0.191 56.315 56.048 0.126 0.000 1.023 174 H CB 0.483 30.334 29.762 0.148 0.000 1.669 174 H HN 0.189 nan 8.280 nan 0.000 0.573 175 T N 1.712 116.348 114.554 0.136 0.000 2.824 175 T HA 0.292 4.642 4.350 0.001 0.000 0.282 175 T C -2.549 172.167 174.700 0.027 0.000 0.993 175 T CA -1.685 60.467 62.100 0.086 0.000 0.967 175 T CB 1.948 70.805 68.868 -0.018 0.000 0.960 175 T HN -0.049 nan 8.240 nan 0.000 0.441 176 P HA 0.095 nan 4.420 nan 0.000 0.262 176 P C 0.934 178.231 177.300 -0.005 0.000 1.182 176 P CA -0.257 62.849 63.100 0.010 0.000 0.761 176 P CB 0.613 32.322 31.700 0.015 0.000 0.795 177 K N 3.306 123.701 120.400 -0.008 0.000 2.074 177 K HA -0.204 4.117 4.320 0.001 0.000 0.209 177 K C 1.637 178.235 176.600 -0.004 0.000 1.048 177 K CA 1.896 58.178 56.287 -0.009 0.000 0.926 177 K CB -0.259 32.234 32.500 -0.012 0.000 0.713 177 K HN 0.676 nan 8.250 nan 0.000 0.444 178 E N 0.440 120.638 120.200 -0.004 0.000 2.204 178 E HA -0.110 4.241 4.350 0.001 0.000 0.195 178 E C 1.918 178.513 176.600 -0.009 0.000 0.990 178 E CA 1.014 57.412 56.400 -0.004 0.000 0.821 178 E CB -0.307 29.391 29.700 -0.004 0.000 0.750 178 E HN -0.054 nan 8.360 nan 0.000 0.477 179 V N 1.565 121.471 119.914 -0.015 0.000 2.407 179 V HA -0.177 3.944 4.120 0.001 0.000 0.245 179 V C 2.347 178.409 176.094 -0.053 0.000 1.041 179 V CA 1.278 63.559 62.300 -0.032 0.000 1.040 179 V CB -0.345 31.463 31.823 -0.026 0.000 0.671 179 V HN 0.271 nan 8.190 nan 0.000 0.455 180 I N 0.658 121.210 120.570 -0.030 0.000 2.226 180 I HA -0.224 3.947 4.170 0.001 0.000 0.245 180 I C 2.703 178.876 176.117 0.094 0.000 1.100 180 I CA 1.470 62.780 61.300 0.016 0.000 1.374 180 I CB -0.635 37.395 38.000 0.050 0.000 1.057 180 I HN 0.283 nan 8.210 nan 0.000 0.413 181 A N 0.919 123.773 122.820 0.057 0.000 1.883 181 A HA -0.197 4.124 4.320 0.001 0.000 0.217 181 A C 2.546 180.154 177.584 0.040 0.000 1.186 181 A CA 2.059 54.134 52.037 0.063 0.000 0.624 181 A CB -0.880 18.135 19.000 0.026 0.000 0.822 181 A HN 0.440 nan 8.150 nan 0.000 0.444 182 A N -0.145 122.670 122.820 -0.007 0.000 1.930 182 A HA -0.190 4.130 4.320 0.001 0.000 0.217 182 A C 2.052 179.585 177.584 -0.084 0.000 1.175 182 A CA 1.607 53.624 52.037 -0.034 0.000 0.627 182 A CB -0.713 18.263 19.000 -0.040 0.000 0.815 182 A HN 0.665 nan 8.150 nan 0.000 0.443 183 N N -1.192 117.412 118.700 -0.160 0.000 2.166 183 N HA -0.126 4.614 4.740 0.001 0.000 0.186 183 N C 0.919 176.140 175.510 -0.481 0.000 1.019 183 N CA 1.444 54.272 53.050 -0.370 0.000 0.856 183 N CB -0.131 38.014 38.487 -0.570 0.000 0.993 183 N HN 0.429 nan 8.380 nan 0.000 0.426 184 F N -0.458 119.455 119.950 -0.063 0.000 2.721 184 F HA 0.341 4.868 4.527 0.000 0.000 0.301 184 F C 1.617 177.392 175.800 -0.042 0.000 1.096 184 F CA 0.442 58.409 58.000 -0.055 0.000 1.308 184 F CB 0.274 39.237 39.000 -0.062 0.000 1.086 184 F HN 0.046 nan 8.300 nan 0.000 0.587 185 G N 1.489 110.344 108.800 0.092 0.000 2.182 185 G HA2 -0.142 3.818 3.960 0.001 0.000 0.248 185 G HA3 -0.142 3.818 3.960 0.001 0.000 0.248 185 G C -0.063 174.871 174.900 0.056 0.000 1.042 185 G CA 0.214 45.345 45.100 0.052 0.000 0.775 185 G HN 0.519 nan 8.290 nan 0.000 0.501 186 V N -3.257 116.699 119.914 0.070 0.000 3.181 186 V HA 0.992 5.113 4.120 0.001 0.000 0.314 186 V C 0.629 176.739 176.094 0.026 0.000 1.173 186 V CA -0.034 62.290 62.300 0.040 0.000 1.052 186 V CB 1.555 33.398 31.823 0.033 0.000 1.123 186 V HN 1.174 nan 8.190 nan 0.000 0.454 187 T N -1.636 112.924 114.554 0.010 0.000 2.902 187 T HA 0.446 4.796 4.350 0.001 0.000 0.280 187 T C 0.677 175.378 174.700 0.001 0.000 0.992 187 T CA -0.292 61.810 62.100 0.004 0.000 1.015 187 T CB 1.328 70.195 68.868 -0.002 0.000 1.044 187 T HN 0.764 nan 8.240 nan 0.000 0.520 188 K N 0.383 120.783 120.400 -0.001 0.000 2.147 188 K HA -0.113 4.207 4.320 0.001 0.000 0.205 188 K C 2.083 178.676 176.600 -0.011 0.000 1.049 188 K CA 1.446 57.730 56.287 -0.005 0.000 0.936 188 K CB -0.114 32.382 32.500 -0.006 0.000 0.722 188 K HN 0.598 nan 8.250 nan 0.000 0.446 189 E N 1.169 121.362 120.200 -0.011 0.000 2.110 189 E HA -0.163 4.188 4.350 0.001 0.000 0.193 189 E C 1.542 178.130 176.600 -0.020 0.000 0.988 189 E CA 1.145 57.536 56.400 -0.015 0.000 0.804 189 E CB -0.049 29.644 29.700 -0.012 0.000 0.745 189 E HN 0.319 nan 8.360 nan 0.000 0.458 190 E N -0.052 120.136 120.200 -0.020 0.000 2.333 190 E HA -0.099 4.251 4.350 0.001 0.000 0.198 190 E C 1.304 177.879 176.600 -0.042 0.000 1.007 190 E CA 0.922 57.304 56.400 -0.029 0.000 0.845 190 E CB -0.078 29.606 29.700 -0.027 0.000 0.766 190 E HN 0.479 nan 8.360 nan 0.000 0.507 191 I N -2.397 118.150 120.570 -0.038 0.000 3.856 191 I HA 0.196 4.367 4.170 0.001 0.000 0.330 191 I C 1.547 177.639 176.117 -0.042 0.000 1.546 191 I CA -0.166 61.103 61.300 -0.050 0.000 1.132 191 I CB 0.571 38.542 38.000 -0.048 0.000 1.157 191 I HN -0.131 nan 8.210 nan 0.000 0.440 192 S N 0.545 116.225 115.700 -0.034 0.000 2.447 192 S HA -0.139 4.331 4.470 0.001 0.000 0.233 192 S C 1.508 176.087 174.600 -0.034 0.000 1.006 192 S CA 1.456 59.638 58.200 -0.031 0.000 0.957 192 S CB -0.630 62.555 63.200 -0.025 0.000 0.773 192 S HN 0.605 nan 8.310 nan 0.000 0.507 193 N N 0.545 119.221 118.700 -0.039 0.000 2.398 193 N HA 0.273 5.014 4.740 0.001 0.000 0.188 193 N C -0.087 175.393 175.510 -0.049 0.000 1.122 193 N CA -0.146 52.880 53.050 -0.041 0.000 0.866 193 N CB -0.426 38.036 38.487 -0.040 0.000 0.970 193 N HN 0.450 nan 8.380 nan 0.000 0.462 194 L N 1.477 122.669 121.223 -0.052 0.000 2.514 194 L HA 0.119 4.460 4.340 0.001 0.000 0.280 194 L C -1.600 175.240 176.870 -0.051 0.000 1.223 194 L CA -1.321 53.486 54.840 -0.056 0.000 0.864 194 L CB 0.002 42.029 42.059 -0.053 0.000 1.118 194 L HN 0.094 nan 8.230 nan 0.000 0.494 195 P HA -0.020 nan 4.420 nan 0.000 0.265 195 P C 0.529 177.806 177.300 -0.040 0.000 1.187 195 P CA 0.146 63.215 63.100 -0.052 0.000 0.766 195 P CB 0.683 32.344 31.700 -0.065 0.000 0.820 196 G N 2.102 110.880 108.800 -0.038 0.000 2.683 196 G HA2 -0.001 3.960 3.960 0.001 0.000 0.213 196 G HA3 -0.001 3.960 3.960 0.001 0.000 0.213 196 G C 0.279 175.160 174.900 -0.031 0.000 1.142 196 G CA 0.294 45.368 45.100 -0.043 0.000 0.793 196 G HN 0.399 nan 8.290 nan 0.000 0.534 197 K N 0.065 120.462 120.400 -0.005 0.000 2.509 197 K HA 0.311 4.631 4.320 0.001 0.000 0.266 197 K C -0.631 175.993 176.600 0.040 0.000 0.987 197 K CA -0.786 55.520 56.287 0.032 0.000 0.868 197 K CB 2.120 34.637 32.500 0.028 0.000 1.421 197 K HN 0.297 nan 8.250 nan 0.000 0.444 198 E N 1.514 121.759 120.200 0.075 0.000 2.409 198 E HA 0.033 4.383 4.350 0.001 0.000 0.257 198 E C -0.149 176.492 176.600 0.070 0.000 1.150 198 E CA -0.042 56.407 56.400 0.082 0.000 0.942 198 E CB 0.830 30.593 29.700 0.106 0.000 0.979 198 E HN 0.421 nan 8.360 nan 0.000 0.447 199 K N 0.425 120.871 120.400 0.076 0.000 2.262 199 K HA -0.036 4.285 4.320 0.001 0.000 0.200 199 K C 0.417 177.201 176.600 0.306 0.000 1.058 199 K CA 0.507 56.844 56.287 0.084 0.000 0.974 199 K CB -0.129 32.249 32.500 -0.203 0.000 0.910 199 K HN 0.647 nan 8.250 nan 0.000 0.484 200 Y N 0.144 120.541 120.300 0.161 0.000 2.739 200 Y HA -0.372 4.178 4.550 0.001 0.000 0.479 200 Y C -0.460 175.577 175.900 0.227 0.000 1.139 200 Y CA 1.419 59.609 58.100 0.151 0.000 2.846 200 Y CB -0.752 37.763 38.460 0.092 0.000 1.043 200 Y HN 0.004 nan 8.280 nan 0.000 0.581 201 I N 0.968 121.651 120.570 0.187 0.000 2.569 201 I HA 0.475 4.646 4.170 0.001 0.000 0.290 201 I C -1.212 175.086 176.117 0.302 0.000 1.088 201 I CA -0.509 60.836 61.300 0.075 0.000 1.047 201 I CB 1.861 39.846 38.000 -0.025 0.000 1.237 201 I HN 0.223 nan 8.210 nan 0.000 0.421 202 F N 3.170 123.138 119.950 0.032 0.000 2.619 202 F HA 0.586 5.113 4.527 0.000 0.000 0.308 202 F C -0.543 175.278 175.800 0.035 0.000 1.097 202 F CA -1.033 56.993 58.000 0.044 0.000 0.953 202 F CB 0.993 40.022 39.000 0.048 0.000 1.287 202 F HN 0.216 nan 8.300 nan 0.000 0.446 203 E N 2.462 122.749 120.200 0.145 0.000 2.398 203 E HA 0.188 4.539 4.350 0.001 0.000 0.263 203 E C -0.901 175.736 176.600 0.060 0.000 1.046 203 E CA 0.019 56.450 56.400 0.051 0.000 0.908 203 E CB 1.036 30.784 29.700 0.081 0.000 0.963 203 E HN 0.710 nan 8.360 nan 0.000 0.431 204 N N 1.157 119.850 118.700 -0.011 0.000 2.859 204 N HA -0.028 4.713 4.740 0.001 0.000 0.250 204 N C -1.331 174.176 175.510 -0.004 0.000 1.341 204 N CA -0.468 52.588 53.050 0.010 0.000 0.881 204 N CB 1.921 40.372 38.487 -0.059 0.000 1.516 204 N HN 0.419 nan 8.380 nan 0.000 0.503 205 Q N 1.559 121.366 119.800 0.012 0.000 2.392 205 Q HA 0.217 4.557 4.340 0.001 0.000 0.262 205 Q C -0.116 175.876 176.000 -0.012 0.000 1.003 205 Q CA -0.103 55.702 55.803 0.004 0.000 0.888 205 Q CB 0.685 29.429 28.738 0.010 0.000 1.260 205 Q HN 0.493 nan 8.270 nan 0.000 0.435 206 L N 5.390 126.605 121.223 -0.013 0.000 2.506 206 L HA 0.133 4.474 4.340 0.001 0.000 0.281 206 L C -1.638 175.218 176.870 -0.023 0.000 1.228 206 L CA -1.198 53.629 54.840 -0.021 0.000 0.850 206 L CB -0.027 42.022 42.059 -0.017 0.000 1.110 206 L HN 0.694 nan 8.230 nan 0.000 0.496 207 P HA 0.182 nan 4.420 nan 0.000 0.279 207 P C -0.198 177.083 177.300 -0.031 0.000 1.276 207 P CA -0.436 62.645 63.100 -0.033 0.000 0.801 207 P CB 0.815 32.488 31.700 -0.044 0.000 1.127 208 G N -0.055 108.727 108.800 -0.031 0.000 2.494 208 G HA2 0.247 4.207 3.960 0.001 0.000 0.270 208 G HA3 0.247 4.207 3.960 0.001 0.000 0.270 208 G C -0.281 174.597 174.900 -0.036 0.000 1.423 208 G CA -0.491 44.591 45.100 -0.030 0.000 1.055 208 G HN 0.518 nan 8.290 nan 0.000 0.536 209 S N -0.580 115.098 115.700 -0.035 0.000 2.572 209 S HA 0.015 4.485 4.470 0.001 0.000 0.279 209 S C 1.516 176.087 174.600 -0.049 0.000 1.341 209 S CA -0.613 57.563 58.200 -0.041 0.000 1.043 209 S CB 1.286 64.465 63.200 -0.036 0.000 0.887 209 S HN 0.526 nan 8.310 nan 0.000 0.516 210 L N 4.272 125.460 121.223 -0.058 0.000 2.013 210 L HA -0.203 4.137 4.340 0.001 0.000 0.212 210 L C 2.356 179.183 176.870 -0.071 0.000 1.073 210 L CA 1.951 56.747 54.840 -0.073 0.000 0.753 210 L CB -0.827 41.181 42.059 -0.084 0.000 0.890 210 L HN 0.848 nan 8.230 nan 0.000 0.432 211 K N -1.638 118.726 120.400 -0.059 0.000 2.160 211 K HA -0.208 4.113 4.320 0.001 0.000 0.206 211 K C 1.395 177.967 176.600 -0.047 0.000 1.047 211 K CA 1.844 58.100 56.287 -0.053 0.000 0.930 211 K CB -0.702 31.773 32.500 -0.042 0.000 0.720 211 K HN 0.384 nan 8.250 nan 0.000 0.450 212 D N 0.918 121.292 120.400 -0.044 0.000 2.347 212 D HA -0.062 4.578 4.640 0.001 0.000 0.215 212 D C 0.822 177.097 176.300 -0.041 0.000 0.976 212 D CA 0.767 54.745 54.000 -0.038 0.000 0.884 212 D CB 0.099 40.879 40.800 -0.032 0.000 0.915 212 D HN 0.294 nan 8.370 nan 0.000 0.526 213 D N 0.021 120.390 120.400 -0.052 0.000 2.327 213 D HA 0.017 4.658 4.640 0.001 0.000 0.205 213 D C 0.825 177.088 176.300 -0.062 0.000 0.989 213 D CA -0.121 53.846 54.000 -0.056 0.000 0.873 213 D CB 0.554 41.314 40.800 -0.067 0.000 0.955 213 D HN 0.077 nan 8.370 nan 0.000 0.515 214 I N 2.036 122.565 120.570 -0.068 0.000 2.821 214 I HA -0.096 4.075 4.170 0.001 0.000 0.294 214 I C 0.371 176.460 176.117 -0.047 0.000 1.210 214 I CA 0.317 61.575 61.300 -0.070 0.000 1.430 214 I CB -0.351 37.609 38.000 -0.067 0.000 1.356 214 I HN -0.283 nan 8.210 nan 0.000 0.563 215 V N 6.618 126.507 119.914 -0.042 0.000 2.398 215 V HA 0.278 4.398 4.120 0.001 0.000 0.286 215 V C 0.293 176.378 176.094 -0.016 0.000 1.026 215 V CA -0.800 61.484 62.300 -0.027 0.000 0.868 215 V CB 1.784 33.593 31.823 -0.024 0.000 0.982 215 V HN 0.677 nan 8.190 nan 0.000 0.443 216 E N 2.495 122.688 120.200 -0.012 0.000 2.283 216 E HA 0.713 5.064 4.350 0.001 0.000 0.271 216 E C 0.118 176.717 176.600 -0.001 0.000 1.031 216 E CA 0.157 56.554 56.400 -0.005 0.000 0.868 216 E CB 1.704 31.400 29.700 -0.007 0.000 1.094 216 E HN 0.886 nan 8.360 nan 0.000 0.401 217 G N 2.228 111.031 108.800 0.004 0.000 2.692 217 G HA2 0.361 4.322 3.960 0.001 0.000 0.291 217 G HA3 0.361 4.322 3.960 0.001 0.000 0.291 217 G C -2.132 172.772 174.900 0.006 0.000 1.423 217 G CA -1.008 44.096 45.100 0.006 0.000 0.843 217 G HN 0.538 nan 8.290 nan 0.000 0.486 218 P HA 0.016 nan 4.420 nan 0.000 0.241 218 P C 0.427 177.730 177.300 0.006 0.000 1.191 218 P CA 0.323 63.425 63.100 0.004 0.000 0.771 218 P CB 0.433 32.134 31.700 0.002 0.000 0.929 219 N N 0.112 118.818 118.700 0.010 0.000 2.373 219 N HA 0.103 4.843 4.740 0.001 0.000 0.181 219 N C 1.296 176.816 175.510 0.017 0.000 1.082 219 N CA 1.130 54.187 53.050 0.013 0.000 0.885 219 N CB 0.365 38.862 38.487 0.016 0.000 0.977 219 N HN 0.225 nan 8.380 nan 0.000 0.462 220 G N 1.485 110.296 108.800 0.017 0.000 2.728 220 G HA2 -0.237 3.723 3.960 0.001 0.000 0.294 220 G HA3 -0.237 3.723 3.960 0.001 0.000 0.294 220 G C -0.822 174.098 174.900 0.035 0.000 1.342 220 G CA -0.569 44.542 45.100 0.019 0.000 0.866 220 G HN 0.285 nan 8.290 nan 0.000 0.534 221 E N -0.882 119.338 120.200 0.034 0.000 2.349 221 E HA 0.490 4.840 4.350 0.001 0.000 0.265 221 E C 1.217 177.854 176.600 0.062 0.000 1.064 221 E CA -0.327 56.110 56.400 0.061 0.000 0.886 221 E CB 1.188 30.917 29.700 0.049 0.000 1.036 221 E HN 1.361 nan 8.360 nan 0.000 0.413 222 V N 1.995 121.984 119.914 0.124 0.000 2.843 222 V HA 0.097 4.217 4.120 0.001 0.000 0.305 222 V C -1.914 174.154 176.094 -0.043 0.000 1.065 222 V CA -0.991 61.370 62.300 0.101 0.000 1.116 222 V CB 0.620 32.586 31.823 0.239 0.000 0.968 222 V HN 0.764 nan 8.190 nan 0.000 0.487 223 P HA 0.018 nan 4.420 nan 0.000 0.215 223 P C -0.536 176.317 177.300 -0.746 0.000 1.153 223 P CA 1.429 64.266 63.100 -0.439 0.000 0.853 223 P CB -0.041 31.420 31.700 -0.399 0.000 0.788 224 Y N -2.780 117.409 120.300 -0.186 0.000 2.477 224 Y HA 0.436 4.986 4.550 0.001 0.000 0.347 224 Y C -2.383 173.201 175.900 -0.526 0.000 0.981 224 Y CA -3.190 54.755 58.100 -0.258 0.000 1.033 224 Y CB 0.666 38.976 38.460 -0.250 0.000 1.245 224 Y HN -0.248 nan 8.280 nan 0.000 0.455 225 P HA 0.128 nan 4.420 nan 0.000 0.271 225 P C -0.259 176.693 177.300 -0.581 0.000 1.218 225 P CA 0.027 62.848 63.100 -0.464 0.000 0.780 225 P CB 0.582 32.310 31.700 0.047 0.000 0.901 226 F N -0.623 118.905 119.950 -0.704 0.000 2.727 226 F HA 0.119 4.646 4.527 0.000 0.000 0.302 226 F C 1.290 177.327 175.800 0.395 0.000 1.097 226 F CA 0.206 58.183 58.000 -0.039 0.000 1.330 226 F CB -0.212 38.755 39.000 -0.055 0.000 1.084 226 F HN 0.186 nan 8.300 nan 0.000 0.578 227 T N -3.166 111.651 114.554 0.439 0.000 2.924 227 T HA 0.577 4.927 4.350 0.001 0.000 0.291 227 T C -1.543 173.130 174.700 -0.045 0.000 1.045 227 T CA -0.792 61.505 62.100 0.329 0.000 1.015 227 T CB 2.478 71.570 68.868 0.374 0.000 1.103 227 T HN -0.006 nan 8.240 nan 0.000 0.496 228 Y N 0.630 120.621 120.300 -0.515 0.000 2.441 228 Y HA 0.494 5.045 4.550 0.001 0.000 0.334 228 Y C -0.789 174.887 175.900 -0.373 0.000 1.061 228 Y CA -1.176 56.512 58.100 -0.686 0.000 1.032 228 Y CB 1.716 39.239 38.460 -1.562 0.000 1.266 228 Y HN 0.610 nan 8.280 nan 0.000 0.441 229 R N 6.810 126.895 120.500 -0.692 0.000 2.608 229 R HA 0.124 4.464 4.340 0.001 0.000 0.277 229 R C 0.761 176.753 176.300 -0.515 0.000 1.341 229 R CA -0.291 55.528 56.100 -0.467 0.000 1.199 229 R CB 0.270 30.357 30.300 -0.355 0.000 1.156 229 R HN 0.876 nan 8.270 nan 0.000 0.558 230 L N 2.944 124.022 121.223 -0.242 0.000 2.042 230 L HA -0.129 4.212 4.340 0.001 0.000 0.210 230 L C 1.615 178.411 176.870 -0.124 0.000 1.076 230 L CA 1.884 56.711 54.840 -0.023 0.000 0.749 230 L CB -0.208 41.923 42.059 0.120 0.000 0.893 230 L HN 0.552 nan 8.230 nan 0.000 0.432 231 L N -0.926 120.145 121.223 -0.253 0.000 2.622 231 L HA -0.076 4.264 4.340 0.001 0.000 0.233 231 L C 2.157 178.965 176.870 -0.103 0.000 1.156 231 L CA 0.386 55.022 54.840 -0.341 0.000 0.866 231 L CB -0.569 41.299 42.059 -0.317 0.000 0.980 231 L HN 0.392 nan 8.230 nan 0.000 0.448 232 E N -0.173 119.965 120.200 -0.103 0.000 2.112 232 E HA -0.085 4.265 4.350 0.001 0.000 0.190 232 E C 0.554 177.158 176.600 0.007 0.000 0.979 232 E CA 0.285 56.646 56.400 -0.065 0.000 0.814 232 E CB 0.165 29.785 29.700 -0.133 0.000 0.762 232 E HN 0.443 nan 8.360 nan 0.000 0.460 233 Q N 1.152 120.974 119.800 0.037 0.000 2.492 233 Q HA 0.059 4.400 4.340 0.001 0.000 0.238 233 Q C -0.219 175.865 176.000 0.140 0.000 1.045 233 Q CA 0.275 56.130 55.803 0.086 0.000 0.934 233 Q CB 0.411 29.222 28.738 0.122 0.000 1.276 233 Q HN 0.061 nan 8.270 nan 0.000 0.521 234 E N 2.497 122.737 120.200 0.067 0.000 2.290 234 E HA 0.134 4.484 4.350 0.001 0.000 0.277 234 E C -2.044 174.513 176.600 -0.072 0.000 1.035 234 E CA -1.681 54.726 56.400 0.013 0.000 0.873 234 E CB 0.505 30.202 29.700 -0.006 0.000 1.029 234 E HN 0.356 nan 8.360 nan 0.000 0.419 235 P HA 0.221 nan 4.420 nan 0.000 0.281 235 P C -0.384 176.732 177.300 -0.307 0.000 1.264 235 P CA -0.439 62.342 63.100 -0.532 0.000 0.824 235 P CB 0.930 31.828 31.700 -1.337 0.000 1.092 236 I N 0.964 121.369 120.570 -0.275 0.000 2.421 236 I HA 0.080 4.251 4.170 0.001 0.000 0.291 236 I C 1.109 177.131 176.117 -0.158 0.000 1.089 236 I CA 0.200 61.401 61.300 -0.164 0.000 1.354 236 I CB -0.134 37.784 38.000 -0.137 0.000 1.413 236 I HN 0.371 nan 8.210 nan 0.000 0.513 237 E N 5.781 125.919 120.200 -0.104 0.000 2.115 237 E HA 0.357 4.707 4.350 0.001 0.000 0.282 237 E C -0.817 175.773 176.600 -0.017 0.000 0.987 237 E CA -0.318 56.037 56.400 -0.074 0.000 0.797 237 E CB 1.005 30.667 29.700 -0.063 0.000 1.086 237 E HN 0.601 nan 8.360 nan 0.000 0.397 238 S N 2.935 118.630 115.700 -0.009 0.000 2.768 238 S HA 0.096 4.566 4.470 0.001 0.000 0.300 238 S C 0.889 175.479 174.600 -0.017 0.000 1.122 238 S CA -0.789 57.423 58.200 0.020 0.000 0.995 238 S CB 1.424 64.651 63.200 0.045 0.000 1.195 238 S HN 0.754 nan 8.310 nan 0.000 0.547 239 E N 0.382 120.553 120.200 -0.049 0.000 2.106 239 E HA -0.066 4.284 4.350 0.001 0.000 0.192 239 E C 1.416 178.007 176.600 -0.015 0.000 0.984 239 E CA 0.951 57.321 56.400 -0.050 0.000 0.806 239 E CB -0.358 29.290 29.700 -0.088 0.000 0.750 239 E HN 0.764 nan 8.360 nan 0.000 0.458 240 G N -0.589 108.212 108.800 0.003 0.000 3.126 240 G HA2 0.432 4.392 3.960 0.001 0.000 0.224 240 G HA3 0.432 4.392 3.960 0.001 0.000 0.224 240 G C 0.278 175.200 174.900 0.038 0.000 1.142 240 G CA 0.262 45.378 45.100 0.027 0.000 0.759 240 G HN 0.469 nan 8.290 nan 0.000 0.550 241 G N -0.144 108.669 108.800 0.021 0.000 2.336 241 G HA2 0.475 4.436 3.960 0.001 0.000 0.286 241 G HA3 0.475 4.436 3.960 0.001 0.000 0.286 241 G C -1.640 173.249 174.900 -0.019 0.000 1.269 241 G CA -0.438 44.672 45.100 0.017 0.000 0.873 241 G HN 0.578 nan 8.290 nan 0.000 0.494 242 K N -1.550 118.825 120.400 -0.042 0.000 2.512 242 K HA 0.808 5.128 4.320 0.001 0.000 0.263 242 K C -1.688 174.813 176.600 -0.165 0.000 0.966 242 K CA -0.982 55.227 56.287 -0.130 0.000 0.851 242 K CB 2.653 35.043 32.500 -0.183 0.000 1.395 242 K HN 0.605 nan 8.250 nan 0.000 0.440 243 V N 1.918 121.673 119.914 -0.265 0.000 2.577 243 V HA 0.353 4.473 4.120 0.001 0.000 0.303 243 V C -1.666 174.242 176.094 -0.311 0.000 1.042 243 V CA -0.772 61.394 62.300 -0.224 0.000 0.872 243 V CB 1.162 32.870 31.823 -0.192 0.000 0.998 243 V HN 0.687 nan 8.190 nan 0.000 0.423 244 Y N 4.714 124.953 120.300 -0.101 0.000 2.334 244 Y HA 0.646 5.196 4.550 0.000 0.000 0.336 244 Y C 0.153 176.008 175.900 -0.076 0.000 0.960 244 Y CA -0.486 57.584 58.100 -0.050 0.000 1.164 244 Y CB 1.519 39.985 38.460 0.009 0.000 1.155 244 Y HN 0.459 nan 8.280 nan 0.000 0.478 245 I N 3.281 123.867 120.570 0.027 0.000 2.412 245 I HA 0.711 4.882 4.170 0.001 0.000 0.296 245 I C -0.355 175.787 176.117 0.041 0.000 0.987 245 I CA -0.858 60.401 61.300 -0.068 0.000 1.180 245 I CB 1.652 39.501 38.000 -0.252 0.000 1.340 245 I HN 0.668 nan 8.210 nan 0.000 0.455 246 A N 5.120 127.969 122.820 0.049 0.000 2.457 246 A HA 0.679 5.000 4.320 0.001 0.000 0.283 246 A C -1.254 176.350 177.584 0.034 0.000 1.166 246 A CA -0.553 51.494 52.037 0.016 0.000 0.740 246 A CB 0.661 19.707 19.000 0.076 0.000 1.181 246 A HN 0.750 nan 8.150 nan 0.000 0.446 247 D N 0.513 120.897 120.400 -0.026 0.000 2.781 247 D HA 0.400 5.041 4.640 0.001 0.000 0.295 247 D C 1.062 177.294 176.300 -0.114 0.000 1.143 247 D CA 0.236 54.209 54.000 -0.045 0.000 1.076 247 D CB 0.204 41.007 40.800 0.004 0.000 1.444 247 D HN 0.366 nan 8.370 nan 0.000 0.567 248 S N -1.659 113.952 115.700 -0.149 0.000 2.537 248 S HA -0.157 4.313 4.470 0.001 0.000 0.240 248 S C 1.573 176.085 174.600 -0.147 0.000 0.981 248 S CA 1.550 59.628 58.200 -0.204 0.000 0.948 248 S CB -1.356 61.722 63.200 -0.203 0.000 0.759 248 S HN 0.686 nan 8.310 nan 0.000 0.531 249 T N -0.031 114.473 114.554 -0.083 0.000 3.043 249 T HA 0.022 4.372 4.350 0.001 0.000 0.263 249 T C 1.571 176.247 174.700 -0.040 0.000 1.094 249 T CA 0.915 62.981 62.100 -0.057 0.000 1.127 249 T CB -0.384 68.469 68.868 -0.024 0.000 0.905 249 T HN 0.654 nan 8.240 nan 0.000 0.490 250 N N -0.162 118.513 118.700 -0.043 0.000 2.474 250 N HA 0.094 4.834 4.740 0.001 0.000 0.224 250 N C 0.025 175.529 175.510 -0.009 0.000 1.092 250 N CA -0.287 52.768 53.050 0.009 0.000 0.844 250 N CB -0.246 38.276 38.487 0.058 0.000 1.381 250 N HN 0.352 nan 8.380 nan 0.000 0.458 251 F N 3.812 123.504 119.950 -0.429 0.000 2.395 251 F HA 0.479 5.007 4.527 0.002 0.000 0.347 251 F C 0.960 176.570 175.800 -0.316 0.000 1.157 251 F CA -1.545 56.156 58.000 -0.499 0.000 1.272 251 F CB 0.217 38.760 39.000 -0.761 0.000 1.607 251 F HN -0.216 nan 8.300 nan 0.000 0.571 252 K N 2.133 122.466 120.400 -0.113 0.000 2.097 252 K HA -0.194 4.126 4.320 0.001 0.000 0.214 252 K C 2.159 178.451 176.600 -0.513 0.000 1.052 252 K CA 2.052 58.111 56.287 -0.379 0.000 0.932 252 K CB -1.194 30.946 32.500 -0.600 0.000 0.716 252 K HN 0.535 nan 8.250 nan 0.000 0.455 253 V N -1.551 118.038 119.914 -0.542 0.000 2.809 253 V HA 0.025 4.145 4.120 0.001 0.000 0.256 253 V C 1.481 177.109 176.094 -0.777 0.000 1.080 253 V CA 1.199 63.202 62.300 -0.496 0.000 1.102 253 V CB -0.336 31.280 31.823 -0.345 0.000 0.705 253 V HN 0.095 nan 8.190 nan 0.000 0.475 254 S N 0.661 115.623 115.700 -1.231 0.000 4.053 254 S HA 0.165 4.635 4.470 0.001 0.000 0.184 254 S C 1.315 175.345 174.600 -0.949 0.000 1.324 254 S CA -0.105 57.100 58.200 -1.658 0.000 0.956 254 S CB -0.752 61.742 63.200 -1.176 0.000 1.503 254 S HN 0.684 nan 8.310 nan 0.000 0.440 255 K N 0.430 120.403 120.400 -0.711 0.000 2.217 255 K HA -0.046 4.274 4.320 0.001 0.000 0.202 255 K C 1.887 178.395 176.600 -0.154 0.000 1.051 255 K CA 1.527 57.637 56.287 -0.294 0.000 0.952 255 K CB -0.043 32.375 32.500 -0.136 0.000 0.736 255 K HN 0.651 nan 8.250 nan 0.000 0.453 256 T N -1.832 112.680 114.554 -0.070 0.000 3.054 256 T HA 0.257 4.607 4.350 0.001 0.000 0.255 256 T C 0.353 175.064 174.700 0.018 0.000 1.035 256 T CA -0.339 61.787 62.100 0.043 0.000 0.941 256 T CB 0.270 69.235 68.868 0.162 0.000 1.026 256 T HN -0.177 nan 8.240 nan 0.000 0.533 257 I N 1.919 122.450 120.570 -0.064 0.000 2.512 257 I HA 0.675 4.845 4.170 0.001 0.000 0.287 257 I C -0.520 175.488 176.117 -0.182 0.000 1.069 257 I CA -1.233 59.993 61.300 -0.123 0.000 1.056 257 I CB 1.357 39.296 38.000 -0.102 0.000 1.229 257 I HN 0.242 nan 8.210 nan 0.000 0.429 258 A N 5.156 127.906 122.820 -0.118 0.000 2.337 258 A HA 0.899 5.220 4.320 0.001 0.000 0.329 258 A C -0.166 177.430 177.584 0.019 0.000 1.146 258 A CA -0.372 51.656 52.037 -0.015 0.000 0.800 258 A CB 1.359 20.377 19.000 0.029 0.000 1.220 258 A HN 0.775 nan 8.150 nan 0.000 0.472 259 S N 0.062 115.779 115.700 0.028 0.000 2.618 259 S HA 0.911 5.382 4.470 0.001 0.000 0.277 259 S C -0.684 173.948 174.600 0.053 0.000 1.138 259 S CA -0.164 58.022 58.200 -0.023 0.000 0.844 259 S CB 1.820 64.879 63.200 -0.235 0.000 1.127 259 S HN 2.280 nan 8.310 nan 0.000 0.474 260 A N 0.906 123.742 122.820 0.026 0.000 2.437 260 A HA 0.692 5.012 4.320 0.001 0.000 0.293 260 A C -1.495 176.045 177.584 -0.073 0.000 1.038 260 A CA -0.593 51.409 52.037 -0.058 0.000 0.708 260 A CB 1.332 20.221 19.000 -0.185 0.000 1.251 260 A HN 1.196 nan 8.150 nan 0.000 0.409 261 L N 3.513 124.713 121.223 -0.038 0.000 2.257 261 L HA 0.693 5.033 4.340 0.001 0.000 0.290 261 L C -0.931 175.853 176.870 -0.142 0.000 1.044 261 L CA -0.115 54.659 54.840 -0.111 0.000 0.810 261 L CB 1.292 43.331 42.059 -0.033 0.000 1.193 261 L HN 0.440 nan 8.230 nan 0.000 0.425 262 V N 4.049 123.706 119.914 -0.427 0.000 2.459 262 V HA 0.566 4.687 4.120 0.001 0.000 0.295 262 V C 0.084 175.954 176.094 -0.374 0.000 1.029 262 V CA -0.483 61.516 62.300 -0.501 0.000 0.874 262 V CB 1.724 32.956 31.823 -0.985 0.000 0.985 262 V HN 0.815 nan 8.190 nan 0.000 0.438 263 T N 4.213 118.690 114.554 -0.128 0.000 2.792 263 T HA 0.591 4.942 4.350 0.001 0.000 0.280 263 T C -0.513 174.210 174.700 0.037 0.000 0.990 263 T CA -0.372 61.724 62.100 -0.008 0.000 0.960 263 T CB 1.550 70.454 68.868 0.060 0.000 0.939 263 T HN 0.364 nan 8.240 nan 0.000 0.439 264 V N 3.989 123.967 119.914 0.107 0.000 2.407 264 V HA 0.350 4.471 4.120 0.001 0.000 0.291 264 V C 0.198 176.366 176.094 0.124 0.000 1.018 264 V CA -1.022 61.362 62.300 0.140 0.000 0.842 264 V CB 1.561 33.526 31.823 0.237 0.000 0.996 264 V HN 0.759 nan 8.190 nan 0.000 0.426 265 E N 4.884 125.140 120.200 0.093 0.000 2.409 265 E HA 0.257 4.607 4.350 0.001 0.000 0.257 265 E C -2.408 174.243 176.600 0.085 0.000 1.150 265 E CA -2.038 54.410 56.400 0.080 0.000 0.942 265 E CB 0.477 30.212 29.700 0.059 0.000 0.979 265 E HN 0.377 nan 8.360 nan 0.000 0.447 266 P HA 0.030 nan 4.420 nan 0.000 0.265 266 P C 0.505 177.843 177.300 0.063 0.000 1.193 266 P CA 1.060 64.203 63.100 0.071 0.000 0.765 266 P CB 0.408 32.143 31.700 0.058 0.000 0.823 267 G N 1.071 109.911 108.800 0.066 0.000 2.159 267 G HA2 -0.105 3.855 3.960 0.001 0.000 0.256 267 G HA3 -0.105 3.855 3.960 0.001 0.000 0.256 267 G C 0.349 175.287 174.900 0.062 0.000 0.977 267 G CA 0.118 45.252 45.100 0.056 0.000 0.652 267 G HN 0.851 nan 8.290 nan 0.000 0.531 271 E N 4.295 124.625 120.200 0.217 0.000 2.447 271 E HA 0.072 4.422 4.350 0.001 0.000 0.259 271 E C -0.498 176.307 176.600 0.342 0.000 1.196 271 E CA -0.513 56.020 56.400 0.222 0.000 0.995 271 E CB 0.676 30.462 29.700 0.144 0.000 0.974 271 E HN 0.487 nan 8.360 nan 0.000 0.465 272 L N 3.144 124.531 121.223 0.273 0.000 2.462 272 L HA 0.142 4.483 4.340 0.001 0.000 0.272 272 L C 0.416 177.449 176.870 0.272 0.000 1.166 272 L CA 0.349 55.353 54.840 0.274 0.000 0.880 272 L CB -0.330 41.858 42.059 0.216 0.000 1.142 272 L HN 0.659 nan 8.230 nan 0.000 0.473 273 H N 1.941 121.016 119.070 0.007 0.000 2.902 273 H HA 0.436 4.993 4.556 0.001 0.000 0.297 273 H C -1.729 173.556 175.328 -0.073 0.000 1.406 273 H CA -1.158 54.832 56.048 -0.096 0.000 1.134 273 H CB 0.986 30.599 29.762 -0.247 0.000 1.833 273 H HN 0.601 nan 8.280 nan 0.000 0.527 274 W N 0.143 121.240 121.300 -0.339 0.000 3.025 274 W HA 0.620 5.280 4.660 0.000 0.000 0.343 274 W C -1.941 174.356 176.519 -0.370 0.000 1.246 274 W CA -0.907 56.257 57.345 -0.303 0.000 1.178 274 W CB 0.890 30.297 29.460 -0.088 0.000 1.463 274 W HN 0.564 nan 8.180 nan 0.000 0.578 275 H N 1.942 121.243 119.070 0.385 0.000 2.511 275 H HA 0.266 4.822 4.556 0.000 0.000 0.328 275 H C -1.836 173.692 175.328 0.333 0.000 1.044 275 H CA -1.977 54.162 56.048 0.151 0.000 1.212 275 H CB 2.182 32.024 29.762 0.134 0.000 1.428 275 H HN 0.257 nan 8.280 nan 0.000 0.483 276 P HA -0.055 nan 4.420 nan 0.000 0.249 276 P C 0.571 178.142 177.300 0.451 0.000 1.229 276 P CA 0.473 63.802 63.100 0.382 0.000 0.788 276 P CB 0.587 32.390 31.700 0.172 0.000 1.072 277 N N -1.206 117.640 118.700 0.244 0.000 2.606 277 N HA 0.065 4.805 4.740 0.001 0.000 0.208 277 N C 0.529 175.743 175.510 -0.493 0.000 1.046 277 N CA 0.600 53.602 53.050 -0.080 0.000 0.891 277 N CB 0.054 38.393 38.487 -0.248 0.000 1.344 277 N HN -0.033 nan 8.380 nan 0.000 0.437 278 T N -0.998 113.375 114.554 -0.301 0.000 2.661 278 T HA 0.212 4.563 4.350 0.001 0.000 0.305 278 T C -1.761 172.908 174.700 -0.052 0.000 1.441 278 T CA -0.649 61.158 62.100 -0.487 0.000 0.999 278 T CB 0.314 68.983 68.868 -0.332 0.000 1.650 278 T HN 0.167 nan 8.240 nan 0.000 0.489 279 H N 1.462 120.569 119.070 0.062 0.000 2.771 279 H HA 0.342 4.898 4.556 -0.000 0.000 0.364 279 H C 0.176 175.392 175.328 -0.188 0.000 1.133 279 H CA 0.103 56.130 56.048 -0.035 0.000 1.423 279 H CB 0.580 30.291 29.762 -0.085 0.000 1.425 279 H HN 0.571 nan 8.280 nan 0.000 0.606 280 E N 1.776 121.772 120.200 -0.341 0.000 2.158 280 E HA 0.189 4.540 4.350 0.001 0.000 0.271 280 E C -1.354 174.836 176.600 -0.684 0.000 0.911 280 E CA -0.787 55.232 56.400 -0.634 0.000 0.767 280 E CB 1.258 30.720 29.700 -0.396 0.000 1.120 280 E HN 0.513 nan 8.360 nan 0.000 0.405 281 W N 4.252 125.151 121.300 -0.668 0.000 2.573 281 W HA 0.315 4.974 4.660 -0.002 0.000 0.326 281 W C -1.053 175.297 176.519 -0.282 0.000 1.049 281 W CA -0.293 56.872 57.345 -0.300 0.000 1.220 281 W CB 1.317 30.709 29.460 -0.112 0.000 1.373 281 W HN 0.490 nan 8.180 nan 0.000 0.507 282 Q N 4.456 123.824 119.800 -0.721 0.000 2.413 282 Q HA 0.395 4.735 4.340 0.001 0.000 0.276 282 Q C -1.924 173.563 176.000 -0.854 0.000 1.099 282 Q CA -1.223 54.205 55.803 -0.625 0.000 0.814 282 Q CB 3.184 31.541 28.738 -0.634 0.000 1.379 282 Q HN 0.509 nan 8.270 nan 0.000 0.436 283 Y N 0.795 120.782 120.300 -0.521 0.000 2.386 283 Y HA 0.390 4.940 4.550 -0.000 0.000 0.334 283 Y C -1.926 173.858 175.900 -0.193 0.000 1.002 283 Y CA -1.073 56.890 58.100 -0.229 0.000 1.068 283 Y CB 1.149 39.712 38.460 0.172 0.000 1.203 283 Y HN 0.586 nan 8.280 nan 0.000 0.443 284 Y N 7.374 127.184 120.300 -0.816 0.000 2.425 284 Y HA 0.286 4.836 4.550 -0.000 0.000 0.347 284 Y C 1.017 176.513 175.900 -0.673 0.000 0.976 284 Y CA -0.144 57.658 58.100 -0.496 0.000 1.190 284 Y CB 0.731 39.019 38.460 -0.286 0.000 1.136 284 Y HN 0.668 nan 8.280 nan 0.000 0.517 285 I N 1.260 121.729 120.570 -0.169 0.000 2.277 285 I HA -0.111 4.059 4.170 0.001 0.000 0.243 285 I C 0.624 176.810 176.117 0.115 0.000 1.094 285 I CA 0.878 62.222 61.300 0.073 0.000 1.393 285 I CB 0.009 38.124 38.000 0.193 0.000 1.078 285 I HN 0.566 nan 8.210 nan 0.000 0.417 286 S N -0.718 115.061 115.700 0.131 0.000 2.565 286 S HA 0.738 5.208 4.470 0.001 0.000 0.269 286 S C -0.328 174.365 174.600 0.156 0.000 1.153 286 S CA -0.194 58.087 58.200 0.134 0.000 0.835 286 S CB 1.742 65.019 63.200 0.128 0.000 1.122 286 S HN 0.675 nan 8.310 nan 0.000 0.462 287 G N 1.048 109.923 108.800 0.125 0.000 2.660 287 G HA2 0.104 4.064 3.960 0.001 0.000 0.247 287 G HA3 0.104 4.064 3.960 0.001 0.000 0.247 287 G C -1.555 173.404 174.900 0.099 0.000 1.328 287 G CA -0.593 44.581 45.100 0.122 0.000 0.884 287 G HN 0.891 nan 8.290 nan 0.000 0.531 288 K N -0.396 120.056 120.400 0.087 0.000 2.422 288 K HA 0.808 5.128 4.320 0.001 0.000 0.251 288 K C 0.033 176.664 176.600 0.051 0.000 0.933 288 K CA -0.134 56.175 56.287 0.036 0.000 0.798 288 K CB 2.271 34.785 32.500 0.022 0.000 1.238 288 K HN 1.540 nan 8.250 nan 0.000 0.428 289 A N 1.797 124.614 122.820 -0.004 0.000 2.588 289 A HA 0.812 5.132 4.320 0.001 0.000 0.290 289 A C -1.410 176.194 177.584 0.033 0.000 1.136 289 A CA -0.880 51.183 52.037 0.043 0.000 0.681 289 A CB 1.584 20.625 19.000 0.069 0.000 1.282 289 A HN 0.891 nan 8.150 nan 0.000 0.421 293 V N 1.273 121.339 119.914 0.254 0.000 2.370 293 V HA 0.848 4.968 4.120 0.001 0.000 0.279 293 V C -0.468 175.811 176.094 0.307 0.000 1.029 293 V CA -0.853 61.605 62.300 0.263 0.000 0.870 293 V CB 0.897 32.858 31.823 0.229 0.000 0.984 293 V HN 0.748 nan 8.190 nan 0.000 0.451 294 F N 5.401 125.445 119.950 0.158 0.000 2.371 294 F HA 0.760 5.290 4.527 0.004 0.000 0.363 294 F C 0.817 176.671 175.800 0.090 0.000 1.122 294 F CA -0.782 57.296 58.000 0.129 0.000 1.129 294 F CB 1.319 40.391 39.000 0.119 0.000 1.173 294 F HN 0.736 nan 8.300 nan 0.000 0.489 295 A N 4.646 127.220 122.820 -0.410 0.000 2.379 295 A HA 0.470 4.790 4.320 0.001 0.000 0.236 295 A C 0.683 177.890 177.584 -0.628 0.000 1.272 295 A CA 0.566 52.360 52.037 -0.405 0.000 0.886 295 A CB -1.153 17.765 19.000 -0.138 0.000 0.962 295 A HN 1.685 nan 8.150 nan 0.000 0.504 296 S N -1.302 113.630 115.700 -1.279 0.000 3.883 296 S HA -0.099 4.371 4.470 0.001 0.000 0.706 296 S C -0.210 174.217 174.600 -0.290 0.000 1.196 296 S CA 0.852 58.557 58.200 -0.825 0.000 1.261 296 S CB -1.551 61.386 63.200 -0.437 0.000 0.459 296 S HN 1.789 nan 8.310 nan 0.000 0.760 297 D N 0.467 120.846 120.400 -0.035 0.000 2.686 297 D HA 0.011 4.651 4.640 0.001 0.000 0.235 297 D C 1.317 177.818 176.300 0.335 0.000 1.160 297 D CA 3.264 57.333 54.000 0.116 0.000 0.645 297 D CB -1.525 39.281 40.800 0.011 0.000 1.039 297 D HN 2.455 nan 8.370 nan 0.000 0.423 298 G N 0.137 109.158 108.800 0.368 0.000 2.203 298 G HA2 -0.336 3.624 3.960 0.001 0.000 0.263 298 G HA3 -0.336 3.624 3.960 0.001 0.000 0.263 298 G C 0.003 175.126 174.900 0.371 0.000 1.012 298 G CA 0.569 45.901 45.100 0.386 0.000 0.749 298 G HN 0.723 nan 8.290 nan 0.000 0.512 299 H N 0.115 119.280 119.070 0.158 0.000 2.459 299 H HA 0.758 5.316 4.556 0.002 0.000 0.332 299 H C 0.365 175.779 175.328 0.142 0.000 1.094 299 H CA 0.385 56.481 56.048 0.081 0.000 1.224 299 H CB 1.864 31.602 29.762 -0.041 0.000 1.449 299 H HN 0.831 nan 8.280 nan 0.000 0.484 300 A N 3.273 126.236 122.820 0.239 0.000 2.566 300 A HA 0.698 5.018 4.320 0.001 0.000 0.297 300 A C -1.111 176.556 177.584 0.138 0.000 1.059 300 A CA -0.744 51.447 52.037 0.256 0.000 0.691 300 A CB 1.593 20.799 19.000 0.344 0.000 1.282 300 A HN 0.679 nan 8.150 nan 0.000 0.401 301 R N 0.813 121.387 120.500 0.123 0.000 2.604 301 R HA 0.671 5.011 4.340 0.001 0.000 0.281 301 R C -1.299 174.925 176.300 -0.127 0.000 1.020 301 R CA -0.192 55.874 56.100 -0.058 0.000 0.899 301 R CB 2.055 32.281 30.300 -0.124 0.000 1.205 301 R HN 0.710 nan 8.270 nan 0.000 0.450 302 T N 3.960 118.343 114.554 -0.284 0.000 2.829 302 T HA 0.532 4.882 4.350 0.001 0.000 0.282 302 T C -0.977 173.400 174.700 -0.539 0.000 0.990 302 T CA -0.067 61.906 62.100 -0.212 0.000 1.028 302 T CB 0.477 69.301 68.868 -0.072 0.000 0.951 302 T HN 0.274 nan 8.240 nan 0.000 0.460 303 F N 1.353 121.241 119.950 -0.103 0.000 2.577 303 F HA 0.492 5.019 4.527 0.001 0.000 0.318 303 F C 0.481 176.021 175.800 -0.432 0.000 1.065 303 F CA -1.112 56.710 58.000 -0.296 0.000 0.929 303 F CB 1.836 40.607 39.000 -0.382 0.000 1.237 303 F HN 0.431 nan 8.300 nan 0.000 0.468 304 N N 0.337 118.798 118.700 -0.399 0.000 2.417 304 N HA 0.620 5.360 4.740 0.001 0.000 0.300 304 N C -1.844 173.208 175.510 -0.762 0.000 1.102 304 N CA -0.627 52.186 53.050 -0.395 0.000 0.886 304 N CB 1.469 39.818 38.487 -0.230 0.000 1.203 304 N HN 0.403 nan 8.380 nan 0.000 0.496 305 Y N -0.299 119.796 120.300 -0.341 0.000 2.562 305 Y HA 0.395 4.944 4.550 -0.001 0.000 0.345 305 Y C -0.387 175.223 175.900 -0.484 0.000 1.045 305 Y CA -0.870 56.876 58.100 -0.590 0.000 1.028 305 Y CB 1.883 39.491 38.460 -1.421 0.000 1.297 305 Y HN 0.450 nan 8.280 nan 0.000 0.463 306 Q N 0.837 120.518 119.800 -0.197 0.000 2.648 306 Q HA 0.806 5.147 4.340 0.001 0.000 0.300 306 Q C -0.048 175.953 176.000 0.002 0.000 0.954 306 Q CA -0.720 55.038 55.803 -0.076 0.000 0.757 306 Q CB 1.993 30.707 28.738 -0.040 0.000 1.482 306 Q HN 0.860 nan 8.270 nan 0.000 0.437 307 A N 1.043 123.894 122.820 0.052 0.000 2.981 307 A HA -0.351 3.969 4.320 0.001 0.000 0.670 307 A C 1.489 179.093 177.584 0.033 0.000 0.942 307 A CA 2.939 55.017 52.037 0.069 0.000 2.302 307 A CB -2.382 16.673 19.000 0.091 0.000 1.177 307 A HN 1.558 nan 8.150 nan 0.000 0.720 308 G N -0.915 107.971 108.800 0.145 0.000 3.017 308 G HA2 -0.213 3.748 3.960 0.001 0.000 0.232 308 G HA3 -0.213 3.748 3.960 0.001 0.000 0.232 308 G C 0.336 175.367 174.900 0.219 0.000 1.165 308 G CA 1.591 46.890 45.100 0.331 0.000 0.761 308 G HN 1.397 nan 8.290 nan 0.000 0.876 309 D N -0.858 119.695 120.400 0.256 0.000 3.497 309 D HA -0.048 4.592 4.640 0.001 0.000 0.056 309 D C 0.087 176.530 176.300 0.239 0.000 0.876 309 D CA 0.740 54.869 54.000 0.214 0.000 0.383 309 D CB 0.013 40.903 40.800 0.150 0.000 0.882 309 D HN 0.261 nan 8.370 nan 0.000 0.384 310 V N 1.746 121.754 119.914 0.156 0.000 2.483 310 V HA 0.790 4.910 4.120 0.001 0.000 0.295 310 V C 1.158 177.182 176.094 -0.118 0.000 1.035 310 V CA 0.095 62.332 62.300 -0.104 0.000 0.896 310 V CB 1.984 33.721 31.823 -0.144 0.000 0.986 310 V HN 0.652 nan 8.190 nan 0.000 0.447 311 G N 2.263 110.828 108.800 -0.392 0.000 2.714 311 G HA2 0.711 4.671 3.960 0.001 0.000 0.292 311 G HA3 0.711 4.671 3.960 0.001 0.000 0.292 311 G C -2.204 172.507 174.900 -0.316 0.000 1.308 311 G CA -0.550 44.358 45.100 -0.319 0.000 0.964 311 G HN 0.513 nan 8.290 nan 0.000 0.484 312 Y N -1.097 118.990 120.300 -0.355 0.000 2.558 312 Y HA 0.500 5.051 4.550 0.002 0.000 0.333 312 Y C -1.224 174.547 175.900 -0.216 0.000 1.125 312 Y CA -0.723 57.215 58.100 -0.270 0.000 1.039 312 Y CB 2.355 40.698 38.460 -0.194 0.000 1.331 312 Y HN 0.481 nan 8.280 nan 0.000 0.456 313 V N 6.335 125.958 119.914 -0.484 0.000 2.445 313 V HA 0.360 4.480 4.120 0.001 0.000 0.283 313 V C -2.501 173.464 176.094 -0.215 0.000 1.014 313 V CA -1.875 60.236 62.300 -0.315 0.000 0.852 313 V CB 1.368 32.874 31.823 -0.529 0.000 1.021 313 V HN 0.587 nan 8.190 nan 0.000 0.435 314 P HA 0.011 nan 4.420 nan 0.000 0.266 314 P C -0.065 177.439 177.300 0.340 0.000 1.193 314 P CA -0.174 63.135 63.100 0.348 0.000 0.770 314 P CB 0.296 32.173 31.700 0.296 0.000 0.836 315 F N 3.516 123.627 119.950 0.268 0.000 2.500 315 F HA 0.135 4.661 4.527 -0.002 0.000 0.409 315 F C 0.802 176.628 175.800 0.043 0.000 0.982 315 F CA 0.763 58.745 58.000 -0.030 0.000 1.163 315 F CB -1.371 37.422 39.000 -0.346 0.000 0.942 315 F HN 0.776 nan 8.300 nan 0.000 0.535 319 H N -1.119 118.015 119.070 0.107 0.000 2.932 319 H HA 0.752 5.309 4.556 0.002 0.000 0.307 319 H C -1.729 173.680 175.328 0.136 0.000 1.391 319 H CA -1.063 55.024 56.048 0.066 0.000 1.130 319 H CB 1.463 31.210 29.762 -0.025 0.000 1.836 319 H HN 1.380 nan 8.280 nan 0.000 0.522 320 Y N -1.395 119.016 120.300 0.185 0.000 2.656 320 Y HA 0.642 5.193 4.550 0.002 0.000 0.334 320 Y C -2.121 173.928 175.900 0.248 0.000 1.179 320 Y CA -1.195 57.025 58.100 0.200 0.000 1.050 320 Y CB 1.171 39.734 38.460 0.171 0.000 1.308 320 Y HN 0.448 nan 8.280 nan 0.000 0.456 321 V N 2.026 122.143 119.914 0.340 0.000 2.419 321 V HA 0.344 4.465 4.120 0.001 0.000 0.287 321 V C -0.741 175.561 176.094 0.347 0.000 1.017 321 V CA -0.686 61.726 62.300 0.187 0.000 0.844 321 V CB 1.209 33.050 31.823 0.031 0.000 1.011 321 V HN 0.836 nan 8.190 nan 0.000 0.429 322 E N 4.153 124.581 120.200 0.380 0.000 2.197 322 E HA 0.289 4.639 4.350 0.001 0.000 0.281 322 E C -0.293 176.443 176.600 0.226 0.000 0.995 322 E CA -0.705 55.893 56.400 0.330 0.000 0.808 322 E CB 1.059 30.981 29.700 0.370 0.000 1.093 322 E HN 0.646 nan 8.360 nan 0.000 0.394 323 N N 4.830 123.649 118.700 0.198 0.000 2.420 323 N HA 0.050 4.791 4.740 0.001 0.000 0.262 323 N C 0.249 175.833 175.510 0.123 0.000 1.144 323 N CA -0.076 53.072 53.050 0.163 0.000 0.952 323 N CB 0.492 39.073 38.487 0.156 0.000 1.081 323 N HN 0.637 nan 8.380 nan 0.000 0.480 324 I N 0.605 121.236 120.570 0.101 0.000 3.877 324 I HA 0.526 4.696 4.170 0.001 0.000 0.332 324 I C 0.604 176.755 176.117 0.058 0.000 1.525 324 I CA -0.704 60.641 61.300 0.075 0.000 1.146 324 I CB 0.379 38.417 38.000 0.064 0.000 1.137 324 I HN 0.269 nan 8.210 nan 0.000 0.424 325 G N 0.227 109.066 108.800 0.066 0.000 3.013 325 G HA2 0.322 4.282 3.960 0.001 0.000 0.278 325 G HA3 0.322 4.282 3.960 0.001 0.000 0.278 325 G C -0.417 174.517 174.900 0.057 0.000 1.353 325 G CA -0.284 44.850 45.100 0.056 0.000 1.043 325 G HN 0.107 nan 8.290 nan 0.000 0.523 326 D N -0.454 119.975 120.400 0.050 0.000 2.360 326 D HA 0.101 4.742 4.640 0.001 0.000 0.210 326 D C 0.288 176.620 176.300 0.053 0.000 1.047 326 D CA 0.575 54.603 54.000 0.047 0.000 0.854 326 D CB 0.860 41.682 40.800 0.038 0.000 0.936 326 D HN 0.236 nan 8.370 nan 0.000 0.514 327 E N 0.858 121.094 120.200 0.061 0.000 2.232 327 E HA 0.403 4.753 4.350 0.001 0.000 0.264 327 E C -2.412 174.238 176.600 0.083 0.000 0.973 327 E CA -2.313 54.128 56.400 0.068 0.000 0.849 327 E CB 0.717 30.457 29.700 0.068 0.000 1.198 327 E HN -0.144 nan 8.360 nan 0.000 0.407 328 P HA 0.025 nan 4.420 nan 0.000 0.269 328 P C -0.554 176.823 177.300 0.129 0.000 1.209 328 P CA -0.230 62.931 63.100 0.101 0.000 0.776 328 P CB 0.349 32.104 31.700 0.092 0.000 0.876 329 L N 4.714 126.034 121.223 0.162 0.000 2.272 329 L HA 0.481 4.821 4.340 0.001 0.000 0.289 329 L C -1.197 175.817 176.870 0.240 0.000 1.032 329 L CA -0.246 54.733 54.840 0.231 0.000 0.810 329 L CB 1.113 43.346 42.059 0.290 0.000 1.205 329 L HN 0.041 nan 8.230 nan 0.000 0.422 330 V N 6.869 126.922 119.914 0.232 0.000 2.483 330 V HA 0.626 4.747 4.120 0.001 0.000 0.297 330 V C -0.510 175.673 176.094 0.148 0.000 1.027 330 V CA -0.423 61.953 62.300 0.126 0.000 0.855 330 V CB 1.089 32.966 31.823 0.089 0.000 0.995 330 V HN 0.726 nan 8.190 nan 0.000 0.424 331 F N 3.357 123.238 119.950 -0.115 0.000 2.662 331 F HA 0.869 5.397 4.527 0.000 0.000 0.312 331 F C -1.598 174.064 175.800 -0.231 0.000 1.113 331 F CA -1.359 56.456 58.000 -0.308 0.000 0.951 331 F CB 1.577 40.147 39.000 -0.717 0.000 1.344 331 F HN 0.251 nan 8.300 nan 0.000 0.462 332 L N 1.620 122.808 121.223 -0.058 0.000 2.325 332 L HA 0.541 4.881 4.340 0.001 0.000 0.278 332 L C -0.832 176.055 176.870 0.028 0.000 1.023 332 L CA -0.670 54.135 54.840 -0.059 0.000 0.811 332 L CB 1.985 44.075 42.059 0.051 0.000 1.249 332 L HN 0.688 nan 8.230 nan 0.000 0.431 333 E N 4.174 124.367 120.200 -0.012 0.000 2.155 333 E HA 0.504 4.854 4.350 0.001 0.000 0.264 333 E C -1.115 175.316 176.600 -0.281 0.000 0.886 333 E CA -0.605 55.757 56.400 -0.063 0.000 0.752 333 E CB 2.270 32.109 29.700 0.232 0.000 1.133 333 E HN 0.258 nan 8.360 nan 0.000 0.414 334 I N 3.276 123.529 120.570 -0.528 0.000 2.530 334 I HA 0.468 4.639 4.170 0.001 0.000 0.297 334 I C -0.587 174.997 176.117 -0.889 0.000 1.011 334 I CA -0.777 60.193 61.300 -0.550 0.000 1.107 334 I CB 0.785 38.590 38.000 -0.326 0.000 1.285 334 I HN 0.478 nan 8.210 nan 0.000 0.436 335 F N 3.255 123.085 119.950 -0.200 0.000 2.569 335 F HA 0.380 4.907 4.527 -0.000 0.000 0.312 335 F C 0.433 176.122 175.800 -0.185 0.000 1.109 335 F CA -0.905 56.982 58.000 -0.189 0.000 0.919 335 F CB 1.845 40.696 39.000 -0.248 0.000 1.211 335 F HN 0.286 nan 8.300 nan 0.000 0.446 336 K N 2.920 123.333 120.400 0.020 0.000 2.150 336 K HA 0.285 4.606 4.320 0.001 0.000 0.261 336 K C -1.394 175.187 176.600 -0.032 0.000 1.127 336 K CA 0.159 56.439 56.287 -0.011 0.000 0.989 336 K CB -0.042 32.467 32.500 0.015 0.000 1.475 336 K HN 0.720 nan 8.250 nan 0.000 0.391 337 D N 0.996 121.361 120.400 -0.059 0.000 2.710 337 D HA -0.007 4.633 4.640 0.001 0.000 0.276 337 D C -0.558 175.683 176.300 -0.098 0.000 1.267 337 D CA -0.433 53.503 54.000 -0.107 0.000 0.772 337 D CB 1.224 41.881 40.800 -0.239 0.000 1.299 337 D HN 0.461 nan 8.370 nan 0.000 0.421 338 D N -0.641 119.732 120.400 -0.045 0.000 2.328 338 D HA 0.087 4.727 4.640 0.001 0.000 0.226 338 D C 0.186 176.517 176.300 0.052 0.000 1.066 338 D CA 0.581 54.569 54.000 -0.020 0.000 0.861 338 D CB -0.432 40.368 40.800 0.001 0.000 0.912 338 D HN 0.549 nan 8.370 nan 0.000 0.521 339 H N -4.237 114.775 119.070 -0.097 0.000 3.037 339 H HA 0.445 5.001 4.556 0.001 0.000 0.336 339 H C -1.981 173.280 175.328 -0.111 0.000 1.323 339 H CA -1.421 54.578 56.048 -0.082 0.000 1.159 339 H CB 0.415 30.126 29.762 -0.085 0.000 1.882 339 H HN -0.085 nan 8.280 nan 0.000 0.535 340 Y N 2.052 122.224 120.300 -0.212 0.000 2.334 340 Y HA 0.729 5.280 4.550 0.001 0.000 0.328 340 Y C -0.967 174.795 175.900 -0.230 0.000 1.130 340 Y CA 0.035 57.910 58.100 -0.374 0.000 1.163 340 Y CB 1.140 39.464 38.460 -0.227 0.000 1.207 340 Y HN 1.054 nan 8.280 nan 0.000 0.471 341 A N 5.407 127.641 122.820 -0.977 0.000 2.566 341 A HA 0.559 4.879 4.320 0.001 0.000 0.297 341 A C -2.016 175.242 177.584 -0.544 0.000 1.059 341 A CA -0.526 51.218 52.037 -0.488 0.000 0.691 341 A CB 1.229 20.141 19.000 -0.146 0.000 1.282 341 A HN 0.778 nan 8.150 nan 0.000 0.401 342 D N 0.272 120.466 120.400 -0.344 0.000 2.602 342 D HA 0.546 5.187 4.640 0.001 0.000 0.236 342 D C -1.575 174.475 176.300 -0.417 0.000 1.209 342 D CA -0.457 53.332 54.000 -0.352 0.000 0.831 342 D CB 1.644 42.301 40.800 -0.238 0.000 1.478 342 D HN 0.452 nan 8.370 nan 0.000 0.438 343 V N 0.724 120.218 119.914 -0.699 0.000 2.444 343 V HA 0.435 4.556 4.120 0.001 0.000 0.294 343 V C 0.121 175.822 176.094 -0.655 0.000 1.022 343 V CA -0.768 61.022 62.300 -0.850 0.000 0.850 343 V CB 1.315 32.152 31.823 -1.644 0.000 0.992 343 V HN 0.696 nan 8.190 nan 0.000 0.426 344 S N 4.099 119.612 115.700 -0.311 0.000 2.513 344 S HA 0.290 4.761 4.470 0.001 0.000 0.276 344 S C 0.842 175.479 174.600 0.061 0.000 1.254 344 S CA -0.563 57.585 58.200 -0.087 0.000 1.053 344 S CB 1.013 64.185 63.200 -0.046 0.000 0.958 344 S HN 0.679 nan 8.310 nan 0.000 0.491 345 L N 5.851 127.195 121.223 0.202 0.000 2.012 345 L HA -0.049 4.291 4.340 0.001 0.000 0.210 345 L C 2.243 179.275 176.870 0.270 0.000 1.073 345 L CA 2.044 57.123 54.840 0.399 0.000 0.748 345 L CB -1.187 41.088 42.059 0.359 0.000 0.891 345 L HN 0.855 nan 8.230 nan 0.000 0.431 346 N N -0.269 118.527 118.700 0.160 0.000 2.025 346 N HA -0.293 4.448 4.740 0.001 0.000 0.194 346 N C 1.976 177.530 175.510 0.073 0.000 1.044 346 N CA 2.097 55.200 53.050 0.088 0.000 0.851 346 N CB -0.297 38.230 38.487 0.067 0.000 1.036 346 N HN 0.658 nan 8.380 nan 0.000 0.422 347 Q N -1.044 118.799 119.800 0.073 0.000 2.135 347 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 347 Q C 1.971 178.057 176.000 0.143 0.000 0.981 347 Q CA 1.578 57.414 55.803 0.055 0.000 0.856 347 Q CB -0.376 28.362 28.738 0.000 0.000 0.902 347 Q HN 0.524 nan 8.270 nan 0.000 0.425 348 W N 1.219 122.504 121.300 -0.025 0.000 2.332 348 W HA -0.223 4.439 4.660 0.002 0.000 0.321 348 W C 1.535 178.077 176.519 0.038 0.000 1.219 348 W CA 1.666 59.018 57.345 0.011 0.000 1.277 348 W CB -0.817 28.675 29.460 0.053 0.000 1.161 348 W HN 0.183 nan 8.180 nan 0.000 0.476 349 L N 0.706 121.888 121.223 -0.069 0.000 2.131 349 L HA -0.029 4.311 4.340 0.001 0.000 0.210 349 L C 2.053 178.875 176.870 -0.079 0.000 1.092 349 L CA 0.683 55.380 54.840 -0.238 0.000 0.759 349 L CB -1.873 40.065 42.059 -0.200 0.000 0.903 349 L HN 0.011 nan 8.230 nan 0.000 0.435 353 P HA 0.043 nan 4.420 nan 0.000 0.264 353 P C 0.330 177.701 177.300 0.118 0.000 1.193 353 P CA 0.104 63.249 63.100 0.074 0.000 0.763 353 P CB 0.780 32.510 31.700 0.050 0.000 0.810 354 E N 1.822 122.067 120.200 0.074 0.000 2.070 354 E HA -0.244 4.106 4.350 0.001 0.000 0.197 354 E C 1.454 178.111 176.600 0.095 0.000 1.004 354 E CA 2.074 58.514 56.400 0.067 0.000 0.805 354 E CB -0.109 29.616 29.700 0.041 0.000 0.744 354 E HN 0.632 nan 8.360 nan 0.000 0.451 355 T N -1.513 113.106 114.554 0.108 0.000 2.915 355 T HA -0.156 4.194 4.350 0.001 0.000 0.269 355 T C 1.684 176.491 174.700 0.177 0.000 1.071 355 T CA 0.869 63.038 62.100 0.116 0.000 1.132 355 T CB -0.435 68.493 68.868 0.101 0.000 0.878 355 T HN 0.194 nan 8.240 nan 0.000 0.479 356 F N 2.045 122.024 119.950 0.048 0.000 2.146 356 F HA 0.097 4.624 4.527 0.000 0.000 0.298 356 F C 2.275 178.154 175.800 0.131 0.000 1.096 356 F CA 0.381 58.436 58.000 0.091 0.000 1.275 356 F CB -0.499 38.539 39.000 0.063 0.000 1.008 356 F HN 0.004 nan 8.300 nan 0.000 0.480 357 V N 0.157 120.119 119.914 0.081 0.000 2.358 357 V HA -0.304 3.817 4.120 0.001 0.000 0.246 357 V C 2.272 178.363 176.094 -0.005 0.000 1.047 357 V CA 2.087 64.349 62.300 -0.064 0.000 1.035 357 V CB -0.802 31.005 31.823 -0.026 0.000 0.658 357 V HN 0.349 nan 8.190 nan 0.000 0.452 358 Q N -0.120 119.705 119.800 0.042 0.000 2.124 358 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 358 Q C 2.396 178.391 176.000 -0.010 0.000 0.977 358 Q CA 1.757 57.578 55.803 0.030 0.000 0.850 358 Q CB -0.422 28.344 28.738 0.046 0.000 0.901 358 Q HN 0.680 nan 8.270 nan 0.000 0.429 359 A N 0.124 122.935 122.820 -0.016 0.000 1.972 359 A HA -0.220 4.101 4.320 0.001 0.000 0.219 359 A C 1.406 178.892 177.584 -0.163 0.000 1.169 359 A CA 1.659 53.647 52.037 -0.081 0.000 0.635 359 A CB -0.507 18.438 19.000 -0.091 0.000 0.810 359 A HN 0.354 nan 8.150 nan 0.000 0.446 360 H N -0.456 118.463 119.070 -0.252 0.000 2.317 360 H HA 0.153 4.709 4.556 0.000 0.000 0.304 360 H C 1.719 176.934 175.328 -0.188 0.000 1.067 360 H CA 1.676 57.574 56.048 -0.249 0.000 1.352 360 H CB -0.090 29.479 29.762 -0.322 0.000 1.398 360 H HN 0.364 nan 8.280 nan 0.000 0.510 361 L N -0.080 121.114 121.223 -0.048 0.000 2.558 361 L HA 0.010 4.350 4.340 0.001 0.000 0.225 361 L C -0.031 176.755 176.870 -0.140 0.000 1.128 361 L CA 0.202 54.964 54.840 -0.131 0.000 0.868 361 L CB 0.099 42.029 42.059 -0.215 0.000 1.006 361 L HN 0.243 nan 8.230 nan 0.000 0.454 362 D N 0.760 121.099 120.400 -0.101 0.000 2.870 362 D HA -0.161 4.479 4.640 0.001 0.000 0.228 362 D C -0.251 175.994 176.300 -0.091 0.000 1.147 362 D CA 0.914 54.861 54.000 -0.088 0.000 0.757 362 D CB -1.333 39.413 40.800 -0.090 0.000 1.091 362 D HN 0.263 nan 8.370 nan 0.000 0.429 363 L N -0.821 120.348 121.223 -0.090 0.000 2.301 363 L HA 0.760 5.101 4.340 0.001 0.000 0.264 363 L C 1.502 178.377 176.870 0.010 0.000 1.016 363 L CA -0.741 54.055 54.840 -0.073 0.000 0.821 363 L CB 1.882 43.830 42.059 -0.186 0.000 1.346 363 L HN 0.029 nan 8.230 nan 0.000 0.429 364 G N -0.531 108.295 108.800 0.044 0.000 2.583 364 G HA2 0.215 4.176 3.960 0.001 0.000 0.280 364 G HA3 0.215 4.176 3.960 0.001 0.000 0.280 364 G C 0.373 175.328 174.900 0.093 0.000 1.376 364 G CA -0.376 44.759 45.100 0.057 0.000 1.043 364 G HN 0.681 nan 8.290 nan 0.000 0.538 365 K N -0.671 119.765 120.400 0.061 0.000 2.209 365 K HA -0.101 4.219 4.320 0.001 0.000 0.204 365 K C 1.570 178.199 176.600 0.049 0.000 1.048 365 K CA 1.478 57.794 56.287 0.050 0.000 0.940 365 K CB -0.041 32.476 32.500 0.029 0.000 0.729 365 K HN 0.381 nan 8.250 nan 0.000 0.451 366 D N -0.127 120.311 120.400 0.063 0.000 2.218 366 D HA -0.175 4.465 4.640 0.001 0.000 0.204 366 D C 1.470 177.821 176.300 0.084 0.000 0.976 366 D CA 0.918 54.953 54.000 0.058 0.000 0.853 366 D CB -0.027 40.809 40.800 0.060 0.000 0.939 366 D HN 0.239 nan 8.370 nan 0.000 0.481 367 F N 1.532 121.472 119.950 -0.017 0.000 2.188 367 F HA -0.108 4.419 4.527 0.000 0.000 0.289 367 F C 2.490 178.277 175.800 -0.021 0.000 1.082 367 F CA 1.656 59.643 58.000 -0.021 0.000 1.282 367 F CB -0.660 38.322 39.000 -0.029 0.000 1.060 367 F HN -0.106 nan 8.300 nan 0.000 0.493 368 T N -2.334 112.189 114.554 -0.051 0.000 2.929 368 T HA -0.168 4.183 4.350 0.001 0.000 0.271 368 T C 1.438 176.038 174.700 -0.166 0.000 1.085 368 T CA 1.437 63.450 62.100 -0.146 0.000 1.125 368 T CB -0.616 68.254 68.868 0.004 0.000 0.874 368 T HN 0.202 nan 8.240 nan 0.000 0.494 369 D N 1.424 121.752 120.400 -0.120 0.000 2.269 369 D HA -0.028 4.612 4.640 0.001 0.000 0.208 369 D C 2.240 178.464 176.300 -0.127 0.000 0.963 369 D CA 1.039 54.984 54.000 -0.092 0.000 0.864 369 D CB -0.008 40.762 40.800 -0.050 0.000 0.936 369 D HN 0.577 nan 8.370 nan 0.000 0.505 370 V N -1.516 118.269 119.914 -0.216 0.000 3.406 370 V HA 0.128 4.249 4.120 0.001 0.000 0.263 370 V C 0.983 176.949 176.094 -0.213 0.000 1.172 370 V CA -0.052 62.124 62.300 -0.207 0.000 1.140 370 V CB -0.693 30.988 31.823 -0.237 0.000 0.784 370 V HN -0.066 nan 8.190 nan 0.000 0.467 371 L N 1.949 123.017 121.223 -0.258 0.000 2.456 371 L HA 0.321 4.661 4.340 0.001 0.000 0.272 371 L C 0.548 177.370 176.870 -0.080 0.000 1.189 371 L CA 0.726 55.456 54.840 -0.184 0.000 0.846 371 L CB 0.903 42.850 42.059 -0.187 0.000 1.111 371 L HN 0.309 nan 8.230 nan 0.000 0.475 372 S N 1.346 117.028 115.700 -0.030 0.000 2.473 372 S HA 0.297 4.768 4.470 0.001 0.000 0.307 372 S C 0.580 175.174 174.600 -0.011 0.000 1.094 372 S CA -0.830 57.378 58.200 0.014 0.000 1.070 372 S CB 1.315 64.583 63.200 0.113 0.000 1.019 372 S HN 0.625 nan 8.310 nan 0.000 0.480 373 K N 1.981 122.370 120.400 -0.017 0.000 2.432 373 K HA 0.081 4.401 4.320 0.001 0.000 0.196 373 K C -0.266 176.293 176.600 -0.070 0.000 1.038 373 K CA 0.579 56.849 56.287 -0.029 0.000 0.986 373 K CB 0.099 32.588 32.500 -0.018 0.000 0.782 373 K HN 0.499 nan 8.250 nan 0.000 0.485 374 E N 1.524 121.654 120.200 -0.118 0.000 2.216 374 E HA 0.128 4.478 4.350 0.001 0.000 0.279 374 E C -0.796 175.528 176.600 -0.459 0.000 0.997 374 E CA -0.394 55.854 56.400 -0.253 0.000 0.817 374 E CB 1.344 30.889 29.700 -0.258 0.000 1.096 374 E HN -0.072 nan 8.360 nan 0.000 0.393 375 K N 2.987 123.159 120.400 -0.380 0.000 2.312 375 K HA 0.122 4.442 4.320 0.001 0.000 0.287 375 K C -0.866 175.475 176.600 -0.432 0.000 1.062 375 K CA -0.403 55.692 56.287 -0.320 0.000 0.934 375 K CB 0.371 32.773 32.500 -0.164 0.000 1.027 375 K HN 0.572 nan 8.250 nan 0.000 0.478 376 H N 5.748 124.804 119.070 -0.023 0.000 2.736 376 H HA 0.158 4.715 4.556 0.001 0.000 0.271 376 H C -2.085 173.230 175.328 -0.022 0.000 1.184 376 H CA -2.267 53.767 56.048 -0.024 0.000 1.378 376 H CB 1.491 31.243 29.762 -0.015 0.000 1.428 376 H HN 0.554 nan 8.280 nan 0.000 0.500 377 P HA -0.164 nan 4.420 nan 0.000 0.216 377 P C 0.260 177.585 177.300 0.042 0.000 1.153 377 P CA 1.046 64.144 63.100 -0.003 0.000 0.858 377 P CB 0.538 32.215 31.700 -0.039 0.000 0.789 378 V N -0.063 119.888 119.914 0.062 0.000 2.444 378 V HA 0.317 4.438 4.120 0.001 0.000 0.294 378 V C 0.293 176.429 176.094 0.069 0.000 1.022 378 V CA -0.830 61.517 62.300 0.078 0.000 0.850 378 V CB 1.900 33.759 31.823 0.061 0.000 0.992 378 V HN -0.154 nan 8.190 nan 0.000 0.426 379 V N 0.000 119.959 119.914 0.075 0.000 2.409 379 V HA 0.000 4.120 4.120 0.001 0.000 0.244 379 V CA 0.000 62.324 62.300 0.040 0.000 1.235 379 V CB 0.000 31.849 31.823 0.043 0.000 1.184 379 V HN 0.000 nan 8.190 nan 0.000 0.556