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 3mr1_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMIKIHTEKD FIKMRAAGKL AAETLDFITD HVKPNVTTNS LNDLCHNFIT DATA SEQUENCE SHNAIPAPLN YKGFPKSICT SINHVVCHGI PNDKPLKNGD IVNIDVTVIL DATA SEQUENCE DGWYGDTSRM YYVGDVAIKP KRLIQVTYDA MMKGIEVVRP GAKLGDIGYA DATA SEQUENCE IQSYAEKHNY SVVRDYTGHG IGRVFHDKPS ILNYGRNGTG LTLKEGMFFT DATA SEQUENCE VEPMINAGNY DTILSKLDGW TVTTRDKSLS AQFEHTIGVT KDGFEIFTL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.606 174.600 0.009 0.000 1.055 0 S CA 0.000 58.205 58.200 0.007 0.000 1.107 0 S CB 0.000 63.206 63.200 0.009 0.000 0.593 1 M N 2.796 122.400 119.600 0.006 0.000 2.226 1 M HA 0.330 4.809 4.480 -0.000 0.000 0.324 1 M C 0.425 176.733 176.300 0.013 0.000 1.112 1 M CA -0.524 54.780 55.300 0.008 0.000 1.176 1 M CB 0.053 32.654 32.600 0.003 0.000 1.430 1 M HN 0.627 nan 8.290 nan 0.000 0.462 2 I N 2.005 122.589 120.570 0.022 0.000 2.775 2 I HA -0.056 4.113 4.170 -0.000 0.000 0.290 2 I C 0.583 176.708 176.117 0.013 0.000 1.203 2 I CA 0.482 61.805 61.300 0.039 0.000 1.433 2 I CB -0.468 37.567 38.000 0.058 0.000 1.354 2 I HN 0.569 nan 8.210 nan 0.000 0.579 3 K N 5.653 126.055 120.400 0.003 0.000 2.368 3 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 3 K C -0.417 176.076 176.600 -0.179 0.000 1.035 3 K CA -0.348 55.867 56.287 -0.120 0.000 0.973 3 K CB 0.774 33.170 32.500 -0.173 0.000 0.957 3 K HN 0.319 nan 8.250 nan 0.000 0.474 4 I N 4.195 124.630 120.570 -0.226 0.000 2.336 4 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 4 I C 0.391 176.325 176.117 -0.306 0.000 0.991 4 I CA -0.430 60.773 61.300 -0.163 0.000 1.227 4 I CB 0.898 38.870 38.000 -0.046 0.000 1.366 4 I HN 0.521 nan 8.210 nan 0.000 0.466 5 H N 3.791 122.762 119.070 -0.164 0.000 2.499 5 H HA 0.446 5.002 4.556 -0.000 0.000 0.340 5 H C 0.218 175.639 175.328 0.155 0.000 1.148 5 H CA -0.363 55.620 56.048 -0.109 0.000 1.215 5 H CB 2.137 31.544 29.762 -0.591 0.000 1.529 5 H HN 0.564 nan 8.280 nan 0.000 0.510 6 T N -1.417 113.326 114.554 0.314 0.000 2.897 6 T HA 0.032 4.382 4.350 -0.000 0.000 0.278 6 T C 1.371 176.311 174.700 0.400 0.000 0.981 6 T CA -0.759 61.508 62.100 0.279 0.000 0.973 6 T CB 1.732 70.699 68.868 0.164 0.000 1.092 6 T HN 0.579 nan 8.240 nan 0.000 0.543 7 E N 0.970 121.291 120.200 0.200 0.000 2.070 7 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 7 E C 2.470 179.186 176.600 0.193 0.000 1.004 7 E CA 2.718 59.194 56.400 0.126 0.000 0.805 7 E CB -1.027 28.658 29.700 -0.025 0.000 0.744 7 E HN 0.814 nan 8.360 nan 0.000 0.451 8 K N 0.764 121.242 120.400 0.130 0.000 2.113 8 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 8 K C 1.879 178.480 176.600 0.001 0.000 1.047 8 K CA 2.052 58.381 56.287 0.071 0.000 0.928 8 K CB -1.206 31.340 32.500 0.077 0.000 0.716 8 K HN 0.346 nan 8.250 nan 0.000 0.446 9 D N -0.777 119.665 120.400 0.070 0.000 2.178 9 D HA -0.000 4.640 4.640 -0.000 0.000 0.202 9 D C 1.686 177.771 176.300 -0.358 0.000 0.974 9 D CA 0.697 54.560 54.000 -0.228 0.000 0.841 9 D CB -0.326 40.589 40.800 0.191 0.000 0.953 9 D HN 0.464 nan 8.370 nan 0.000 0.478 10 F N 0.965 120.867 119.950 -0.081 0.000 2.126 10 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 10 F C 2.345 177.962 175.800 -0.306 0.000 1.096 10 F CA 0.701 58.633 58.000 -0.114 0.000 1.255 10 F CB -0.447 38.646 39.000 0.154 0.000 0.997 10 F HN -0.059 nan 8.300 nan 0.000 0.479 11 I N -0.342 120.204 120.570 -0.040 0.000 2.163 11 I HA -0.312 3.857 4.170 -0.000 0.000 0.243 11 I C 2.400 178.339 176.117 -0.296 0.000 1.085 11 I CA 1.210 62.440 61.300 -0.116 0.000 1.347 11 I CB -0.438 37.519 38.000 -0.071 0.000 1.044 11 I HN 0.016 nan 8.210 nan 0.000 0.408 12 K N 0.160 120.254 120.400 -0.510 0.000 2.057 12 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 12 K C 2.065 178.215 176.600 -0.750 0.000 1.049 12 K CA 1.350 57.200 56.287 -0.728 0.000 0.931 12 K CB -0.274 31.382 32.500 -1.407 0.000 0.714 12 K HN 0.282 nan 8.250 nan 0.000 0.440 13 M N 0.379 119.380 119.600 -0.999 0.000 2.254 13 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 13 M C 2.000 177.766 176.300 -0.889 0.000 1.066 13 M CA 1.230 55.843 55.300 -1.144 0.000 1.123 13 M CB -0.684 30.628 32.600 -2.146 0.000 1.388 13 M HN 0.087 nan 8.290 nan 0.000 0.425 14 R N -0.065 120.095 120.500 -0.568 0.000 2.081 14 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 14 R C 2.317 178.550 176.300 -0.112 0.000 1.131 14 R CA 1.600 57.634 56.100 -0.110 0.000 0.960 14 R CB -0.533 29.780 30.300 0.023 0.000 0.856 14 R HN 0.375 nan 8.270 nan 0.000 0.436 15 A N 1.205 123.925 122.820 -0.166 0.000 1.873 15 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 15 A C 2.385 179.911 177.584 -0.097 0.000 1.186 15 A CA 1.624 53.595 52.037 -0.110 0.000 0.616 15 A CB -0.748 18.183 19.000 -0.114 0.000 0.823 15 A HN 0.391 nan 8.150 nan 0.000 0.442 16 A N -0.470 122.267 122.820 -0.138 0.000 1.877 16 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 16 A C 2.437 179.977 177.584 -0.074 0.000 1.186 16 A CA 2.011 53.988 52.037 -0.101 0.000 0.620 16 A CB -1.463 17.484 19.000 -0.089 0.000 0.822 16 A HN 0.748 nan 8.150 nan 0.000 0.443 17 G N -0.387 108.360 108.800 -0.088 0.000 2.446 17 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 17 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 17 G C 1.659 176.580 174.900 0.035 0.000 1.168 17 G CA 1.278 46.382 45.100 0.006 0.000 0.771 17 G HN 0.592 nan 8.290 nan 0.000 0.551 18 K N -0.266 120.145 120.400 0.019 0.000 2.063 18 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 18 K C 2.435 179.055 176.600 0.032 0.000 1.048 18 K CA 1.316 57.622 56.287 0.032 0.000 0.928 18 K CB -0.264 32.248 32.500 0.020 0.000 0.713 18 K HN 0.266 nan 8.250 nan 0.000 0.442 19 L N 0.933 122.159 121.223 0.005 0.000 2.046 19 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 19 L C 2.192 179.077 176.870 0.024 0.000 1.077 19 L CA 2.030 56.867 54.840 -0.006 0.000 0.747 19 L CB -0.686 41.342 42.059 -0.053 0.000 0.896 19 L HN 0.218 nan 8.230 nan 0.000 0.432 20 A N -0.282 122.549 122.820 0.019 0.000 1.908 20 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 20 A C 2.469 180.090 177.584 0.062 0.000 1.181 20 A CA 1.966 54.024 52.037 0.036 0.000 0.627 20 A CB -1.245 17.776 19.000 0.035 0.000 0.818 20 A HN 0.595 nan 8.150 nan 0.000 0.445 21 A N -0.254 122.612 122.820 0.076 0.000 1.902 21 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 21 A C 1.896 179.524 177.584 0.074 0.000 1.181 21 A CA 1.653 53.745 52.037 0.092 0.000 0.623 21 A CB -0.538 18.524 19.000 0.105 0.000 0.818 21 A HN 0.649 nan 8.150 nan 0.000 0.443 22 E N -0.763 119.481 120.200 0.074 0.000 2.153 22 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 22 E C 1.984 178.546 176.600 -0.065 0.000 0.988 22 E CA 1.456 57.904 56.400 0.080 0.000 0.811 22 E CB -0.282 29.517 29.700 0.165 0.000 0.746 22 E HN 0.627 nan 8.360 nan 0.000 0.466 23 T N 1.526 116.043 114.554 -0.061 0.000 2.746 23 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 23 T C 1.933 176.588 174.700 -0.075 0.000 1.039 23 T CA 0.796 62.754 62.100 -0.237 0.000 1.142 23 T CB -0.139 68.724 68.868 -0.008 0.000 0.866 23 T HN 0.107 nan 8.240 nan 0.000 0.444 24 L N 0.789 122.030 121.223 0.030 0.000 2.093 24 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 24 L C 2.461 179.412 176.870 0.135 0.000 1.085 24 L CA 1.029 55.946 54.840 0.128 0.000 0.755 24 L CB -0.598 41.560 42.059 0.164 0.000 0.904 24 L HN 0.170 nan 8.230 nan 0.000 0.435 25 D N 0.118 120.559 120.400 0.068 0.000 2.084 25 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 25 D C 1.885 178.205 176.300 0.034 0.000 0.990 25 D CA 1.291 55.325 54.000 0.057 0.000 0.826 25 D CB -0.338 40.496 40.800 0.057 0.000 0.971 25 D HN 0.235 nan 8.370 nan 0.000 0.453 26 F N 1.218 121.041 119.950 -0.211 0.000 2.120 26 F HA -0.212 4.315 4.527 0.000 0.000 0.300 26 F C 2.025 177.763 175.800 -0.103 0.000 1.095 26 F CA 0.987 58.824 58.000 -0.273 0.000 1.249 26 F CB -0.265 38.223 39.000 -0.854 0.000 0.995 26 F HN -0.107 nan 8.300 nan 0.000 0.480 27 I N 0.529 120.891 120.570 -0.346 0.000 2.761 27 I HA -0.152 4.018 4.170 -0.000 0.000 0.261 27 I C 2.107 178.080 176.117 -0.241 0.000 1.198 27 I CA 1.346 62.400 61.300 -0.410 0.000 1.482 27 I CB -0.976 36.859 38.000 -0.274 0.000 1.100 27 I HN 0.215 nan 8.210 nan 0.000 0.445 28 T N 0.598 115.111 114.554 -0.068 0.000 2.620 28 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 28 T C 1.475 176.136 174.700 -0.065 0.000 1.044 28 T CA 2.072 64.224 62.100 0.087 0.000 1.161 28 T CB -0.431 68.505 68.868 0.114 0.000 0.862 28 T HN 0.338 nan 8.240 nan 0.000 0.438 29 D N 0.113 120.392 120.400 -0.203 0.000 2.350 29 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 29 D C 1.756 177.829 176.300 -0.378 0.000 0.968 29 D CA 0.700 54.530 54.000 -0.283 0.000 0.894 29 D CB -0.240 40.362 40.800 -0.331 0.000 0.909 29 D HN 0.572 nan 8.370 nan 0.000 0.520 30 H N -0.589 118.358 119.070 -0.205 0.000 2.551 30 H HA 0.132 4.688 4.556 -0.000 0.000 0.266 30 H C 0.325 175.566 175.328 -0.145 0.000 0.964 30 H CA 0.066 56.002 56.048 -0.187 0.000 1.180 30 H CB 0.728 30.333 29.762 -0.262 0.000 1.408 30 H HN -0.056 nan 8.280 nan 0.000 0.563 31 V N 4.309 124.187 119.914 -0.059 0.000 2.405 31 V HA 0.114 4.234 4.120 -0.000 0.000 0.264 31 V C 0.391 176.479 176.094 -0.010 0.000 1.048 31 V CA 0.136 62.402 62.300 -0.057 0.000 0.966 31 V CB 0.160 31.930 31.823 -0.088 0.000 1.015 31 V HN 0.417 nan 8.190 nan 0.000 0.477 32 K N 4.811 125.209 120.400 -0.004 0.000 2.597 32 K HA 0.582 4.902 4.320 -0.000 0.000 0.282 32 K C -3.384 173.221 176.600 0.009 0.000 0.975 32 K CA -2.057 54.234 56.287 0.008 0.000 0.867 32 K CB 1.798 34.297 32.500 -0.002 0.000 1.465 32 K HN 0.171 nan 8.250 nan 0.000 0.417 33 P HA -0.008 nan 4.420 nan 0.000 0.264 33 P C -0.619 176.684 177.300 0.006 0.000 1.179 33 P CA 0.416 63.522 63.100 0.010 0.000 0.763 33 P CB 0.155 31.861 31.700 0.009 0.000 0.806 34 N N -1.944 116.760 118.700 0.005 0.000 2.878 34 N HA -0.128 4.612 4.740 -0.000 0.000 0.247 34 N C -0.092 175.419 175.510 0.001 0.000 1.021 34 N CA 1.118 54.170 53.050 0.004 0.000 0.873 34 N CB -1.646 36.843 38.487 0.004 0.000 1.128 34 N HN 0.386 nan 8.380 nan 0.000 0.571 35 V N -1.412 118.502 119.914 -0.001 0.000 2.732 35 V HA 0.852 4.972 4.120 -0.000 0.000 0.310 35 V C 0.921 177.008 176.094 -0.011 0.000 1.053 35 V CA 0.036 62.333 62.300 -0.005 0.000 0.957 35 V CB 1.988 33.808 31.823 -0.005 0.000 1.018 35 V HN 0.253 nan 8.190 nan 0.000 0.452 36 T N -0.064 114.482 114.554 -0.015 0.000 2.934 36 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 36 T C 1.218 175.902 174.700 -0.026 0.000 1.005 36 T CA 0.240 62.330 62.100 -0.017 0.000 1.041 36 T CB 1.129 69.987 68.868 -0.016 0.000 1.042 36 T HN 1.193 nan 8.240 nan 0.000 0.505 37 T N -0.183 114.356 114.554 -0.025 0.000 2.915 37 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 37 T C 1.715 176.398 174.700 -0.028 0.000 1.071 37 T CA 0.712 62.793 62.100 -0.031 0.000 1.132 37 T CB -0.575 68.281 68.868 -0.021 0.000 0.878 37 T HN 0.553 nan 8.240 nan 0.000 0.479 38 N N 2.222 120.905 118.700 -0.027 0.000 2.061 38 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 38 N C 2.310 177.803 175.510 -0.028 0.000 1.030 38 N CA 1.935 54.967 53.050 -0.030 0.000 0.856 38 N CB -0.607 37.861 38.487 -0.032 0.000 1.023 38 N HN 0.742 nan 8.380 nan 0.000 0.424 39 S N 0.662 116.343 115.700 -0.030 0.000 2.382 39 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 39 S C 2.195 176.766 174.600 -0.049 0.000 1.027 39 S CA 0.693 58.872 58.200 -0.035 0.000 0.991 39 S CB -0.681 62.498 63.200 -0.034 0.000 0.823 39 S HN 0.261 nan 8.310 nan 0.000 0.469 40 L N 1.738 122.927 121.223 -0.057 0.000 2.056 40 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 40 L C 2.854 179.708 176.870 -0.026 0.000 1.078 40 L CA 1.626 56.420 54.840 -0.076 0.000 0.749 40 L CB -0.976 41.022 42.059 -0.102 0.000 0.901 40 L HN 0.405 nan 8.230 nan 0.000 0.433 41 N N 0.318 119.014 118.700 -0.007 0.000 2.061 41 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 41 N C 1.484 177.035 175.510 0.067 0.000 1.030 41 N CA 1.896 54.964 53.050 0.031 0.000 0.856 41 N CB -0.012 38.482 38.487 0.012 0.000 1.023 41 N HN 0.215 nan 8.380 nan 0.000 0.424 42 D N -0.100 120.323 120.400 0.038 0.000 2.144 42 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 42 D C 2.055 178.427 176.300 0.121 0.000 0.978 42 D CA 0.638 54.678 54.000 0.066 0.000 0.833 42 D CB -0.301 40.510 40.800 0.018 0.000 0.961 42 D HN 0.349 nan 8.370 nan 0.000 0.470 43 L N 0.299 121.571 121.223 0.082 0.000 2.017 43 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 43 L C 2.700 179.760 176.870 0.318 0.000 1.073 43 L CA 0.996 55.932 54.840 0.160 0.000 0.745 43 L CB -0.432 41.605 42.059 -0.036 0.000 0.894 43 L HN 0.112 nan 8.230 nan 0.000 0.432 44 C N -1.382 118.064 119.300 0.244 0.000 2.429 44 C HA -0.196 4.264 4.460 -0.000 0.000 0.277 44 C C 2.777 177.876 174.990 0.182 0.000 1.262 44 C CA 0.928 60.082 59.018 0.226 0.000 1.733 44 C CB -1.055 26.765 27.740 0.134 0.000 2.010 44 C HN 0.580 nan 8.230 nan 0.000 0.483 45 H N 1.434 120.558 119.070 0.090 0.000 2.290 45 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 45 H C 1.847 177.209 175.328 0.056 0.000 1.087 45 H CA 2.373 58.456 56.048 0.059 0.000 1.291 45 H CB -0.453 29.331 29.762 0.038 0.000 1.369 45 H HN 0.557 nan 8.280 nan 0.000 0.492 46 N N -0.994 117.775 118.700 0.114 0.000 2.244 46 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 46 N C 1.473 176.976 175.510 -0.011 0.000 1.016 46 N CA 0.811 53.885 53.050 0.040 0.000 0.866 46 N CB -0.174 38.380 38.487 0.111 0.000 0.980 46 N HN 0.268 nan 8.380 nan 0.000 0.430 47 F N 1.571 121.421 119.950 -0.166 0.000 2.102 47 F HA -0.065 4.462 4.527 0.000 0.000 0.298 47 F C 1.832 177.552 175.800 -0.132 0.000 1.105 47 F CA 1.198 59.026 58.000 -0.287 0.000 1.239 47 F CB -0.083 38.491 39.000 -0.710 0.000 0.991 47 F HN -0.059 nan 8.300 nan 0.000 0.474 48 I N 0.032 120.602 120.570 -0.000 0.000 2.142 48 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 48 I C 2.574 178.599 176.117 -0.153 0.000 1.078 48 I CA 1.916 63.161 61.300 -0.092 0.000 1.343 48 I CB -0.953 36.996 38.000 -0.085 0.000 1.046 48 I HN 0.295 nan 8.210 nan 0.000 0.405 49 T N -1.755 112.662 114.554 -0.228 0.000 2.821 49 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 49 T C 1.956 176.561 174.700 -0.159 0.000 1.046 49 T CA 1.241 63.215 62.100 -0.211 0.000 1.139 49 T CB -0.751 67.959 68.868 -0.265 0.000 0.871 49 T HN 0.438 nan 8.240 nan 0.000 0.454 50 S N 0.929 116.530 115.700 -0.165 0.000 2.507 50 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 50 S C 1.212 175.617 174.600 -0.326 0.000 0.988 50 S CA 0.620 58.692 58.200 -0.214 0.000 0.944 50 S CB -0.822 62.243 63.200 -0.224 0.000 0.762 50 S HN 0.730 nan 8.310 nan 0.000 0.526 51 H N 1.434 120.298 119.070 -0.343 0.000 2.568 51 H HA 0.395 4.951 4.556 -0.000 0.000 0.302 51 H C 0.569 175.774 175.328 -0.205 0.000 1.065 51 H CA -0.062 55.799 56.048 -0.311 0.000 1.140 51 H CB -0.487 29.037 29.762 -0.397 0.000 1.474 51 H HN 0.459 nan 8.280 nan 0.000 0.545 52 N N -0.024 118.612 118.700 -0.107 0.000 2.735 52 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 52 N C -0.996 174.464 175.510 -0.083 0.000 1.083 52 N CA 0.711 53.706 53.050 -0.091 0.000 0.703 52 N CB -0.869 37.568 38.487 -0.084 0.000 1.005 52 N HN 0.538 nan 8.380 nan 0.000 0.550 53 A N -0.373 122.389 122.820 -0.096 0.000 2.437 53 A HA 0.863 5.183 4.320 -0.000 0.000 0.292 53 A C -0.391 177.113 177.584 -0.134 0.000 1.173 53 A CA -0.705 51.265 52.037 -0.112 0.000 0.785 53 A CB 1.275 20.209 19.000 -0.110 0.000 1.351 53 A HN 0.209 nan 8.150 nan 0.000 0.431 54 I N 1.186 121.664 120.570 -0.154 0.000 2.474 54 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 54 I C -2.385 173.641 176.117 -0.150 0.000 1.005 54 I CA -2.289 58.926 61.300 -0.143 0.000 1.113 54 I CB 2.584 40.502 38.000 -0.136 0.000 1.289 54 I HN 0.366 nan 8.210 nan 0.000 0.436 55 P HA 0.155 nan 4.420 nan 0.000 0.284 55 P C 0.401 177.672 177.300 -0.049 0.000 1.343 55 P CA -0.188 62.879 63.100 -0.056 0.000 0.826 55 P CB 1.386 33.114 31.700 0.047 0.000 0.956 56 A N 6.589 129.309 122.820 -0.165 0.000 1.948 56 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 56 A C -0.487 177.103 177.584 0.009 0.000 1.177 56 A CA 1.785 53.704 52.037 -0.196 0.000 0.636 56 A CB -2.191 16.440 19.000 -0.616 0.000 0.815 56 A HN 0.376 nan 8.150 nan 0.000 0.449 57 P HA -0.023 nan 4.420 nan 0.000 0.223 57 P C 0.422 177.896 177.300 0.290 0.000 1.151 57 P CA 0.266 63.444 63.100 0.130 0.000 0.787 57 P CB -0.092 31.586 31.700 -0.035 0.000 0.788 58 L N 0.761 122.123 121.223 0.232 0.000 2.597 58 L HA 0.077 4.417 4.340 -0.000 0.000 0.271 58 L C 0.692 177.686 176.870 0.207 0.000 1.157 58 L CA 0.501 55.467 54.840 0.210 0.000 0.928 58 L CB -1.508 40.648 42.059 0.162 0.000 1.216 58 L HN 0.025 nan 8.230 nan 0.000 0.481 59 N N 3.196 122.008 118.700 0.188 0.000 2.741 59 N HA -0.341 4.399 4.740 -0.000 0.000 0.251 59 N C -0.634 175.020 175.510 0.240 0.000 1.112 59 N CA 1.136 54.286 53.050 0.168 0.000 0.750 59 N CB -1.776 36.777 38.487 0.111 0.000 1.119 59 N HN 0.628 nan 8.380 nan 0.000 0.561 60 Y N 2.038 122.456 120.300 0.195 0.000 2.637 60 Y HA 0.181 4.731 4.550 -0.000 0.000 0.350 60 Y C 0.883 176.963 175.900 0.300 0.000 1.069 60 Y CA 0.346 58.583 58.100 0.229 0.000 1.397 60 Y CB 0.055 38.667 38.460 0.254 0.000 1.163 60 Y HN 0.171 nan 8.280 nan 0.000 0.527 61 K N 4.578 124.890 120.400 -0.147 0.000 3.012 61 K HA -0.274 4.046 4.320 -0.000 0.000 0.259 61 K C 0.971 177.752 176.600 0.302 0.000 0.989 61 K CA 0.797 57.098 56.287 0.024 0.000 0.728 61 K CB -1.752 30.744 32.500 -0.007 0.000 1.260 61 K HN 1.234 nan 8.250 nan 0.000 0.480 62 G N 0.152 109.094 108.800 0.238 0.000 2.195 62 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.246 62 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.246 62 G C 0.157 175.193 174.900 0.227 0.000 0.984 62 G CA 0.070 45.310 45.100 0.235 0.000 0.633 62 G HN 0.432 nan 8.290 nan 0.000 0.525 63 F N 3.406 123.382 119.950 0.043 0.000 2.580 63 F HA 0.351 4.877 4.527 -0.000 0.000 0.398 63 F C -0.401 175.292 175.800 -0.178 0.000 1.023 63 F CA -0.342 57.424 58.000 -0.390 0.000 1.188 63 F CB 1.005 39.522 39.000 -0.804 0.000 1.005 63 F HN 0.009 nan 8.300 nan 0.000 0.546 64 P HA 0.060 nan 4.420 nan 0.000 0.262 64 P C -0.675 176.381 177.300 -0.406 0.000 1.304 64 P CA 0.542 63.370 63.100 -0.453 0.000 0.859 64 P CB 0.401 31.887 31.700 -0.357 0.000 1.310 65 K N -1.343 118.750 120.400 -0.511 0.000 2.399 65 K HA 0.426 4.746 4.320 -0.000 0.000 0.260 65 K C 0.753 177.461 176.600 0.179 0.000 1.049 65 K CA -0.667 55.532 56.287 -0.146 0.000 0.890 65 K CB 0.962 33.363 32.500 -0.165 0.000 1.430 65 K HN -0.377 nan 8.250 nan 0.000 0.459 66 S N -0.043 115.759 115.700 0.169 0.000 2.503 66 S HA 0.185 4.655 4.470 -0.000 0.000 0.217 66 S C 0.917 175.627 174.600 0.184 0.000 0.999 66 S CA -0.046 58.282 58.200 0.213 0.000 0.914 66 S CB -0.159 63.212 63.200 0.285 0.000 0.782 66 S HN 0.532 nan 8.310 nan 0.000 0.520 67 I N -2.803 117.887 120.570 0.200 0.000 3.074 67 I HA 0.631 4.801 4.170 -0.000 0.000 0.310 67 I C -1.279 174.944 176.117 0.177 0.000 1.153 67 I CA -1.278 60.097 61.300 0.125 0.000 0.993 67 I CB 1.669 39.715 38.000 0.077 0.000 1.237 67 I HN -0.225 nan 8.210 nan 0.000 0.443 68 C N 1.795 121.125 119.300 0.051 0.000 2.358 68 C HA 0.782 5.242 4.460 -0.000 0.000 0.342 68 C C 0.347 175.380 174.990 0.073 0.000 1.234 68 C CA -0.150 58.919 59.018 0.084 0.000 1.969 68 C CB 0.832 28.560 27.740 -0.019 0.000 2.346 68 C HN 0.840 nan 8.230 nan 0.000 0.525 69 T N 0.060 114.666 114.554 0.085 0.000 2.890 69 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 69 T C -0.689 174.026 174.700 0.025 0.000 0.993 69 T CA -0.335 61.782 62.100 0.028 0.000 0.979 69 T CB 1.015 69.887 68.868 0.006 0.000 0.967 69 T HN 0.506 nan 8.240 nan 0.000 0.441 70 S N 3.558 119.258 115.700 0.001 0.000 2.594 70 S HA 0.509 4.979 4.470 -0.000 0.000 0.322 70 S C -0.029 174.557 174.600 -0.024 0.000 1.085 70 S CA -0.730 57.458 58.200 -0.019 0.000 1.116 70 S CB 0.155 63.333 63.200 -0.038 0.000 0.979 70 S HN 0.707 nan 8.310 nan 0.000 0.465 71 I N 3.865 124.420 120.570 -0.024 0.000 2.365 71 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 71 I C 0.792 176.911 176.117 0.003 0.000 1.004 71 I CA -0.390 60.909 61.300 -0.003 0.000 1.311 71 I CB 0.659 38.665 38.000 0.010 0.000 1.401 71 I HN 0.585 nan 8.210 nan 0.000 0.491 72 N N 3.608 122.330 118.700 0.037 0.000 1.758 72 N HA -0.349 4.391 4.740 -0.000 0.000 0.152 72 N C 1.154 176.720 175.510 0.093 0.000 0.558 72 N CA 2.329 55.428 53.050 0.082 0.000 1.229 72 N CB -0.865 37.704 38.487 0.137 0.000 1.337 72 N HN 0.882 nan 8.380 nan 0.000 0.432 73 H N 1.531 120.606 119.070 0.008 0.000 2.547 73 H HA 0.317 4.873 4.556 0.000 0.000 0.266 73 H C 0.239 175.565 175.328 -0.003 0.000 0.988 73 H CA 0.297 56.348 56.048 0.005 0.000 1.147 73 H CB -0.571 29.197 29.762 0.009 0.000 1.365 73 H HN 0.182 nan 8.280 nan 0.000 0.589 74 V N 2.259 121.972 119.914 -0.334 0.000 2.529 74 V HA -0.072 4.048 4.120 -0.000 0.000 0.292 74 V C 1.538 177.549 176.094 -0.138 0.000 1.028 74 V CA -0.045 62.101 62.300 -0.256 0.000 1.074 74 V CB 1.457 33.170 31.823 -0.184 0.000 0.958 74 V HN 0.164 nan 8.190 nan 0.000 0.481 75 V N 3.933 123.762 119.914 -0.142 0.000 2.426 75 V HA -0.002 4.118 4.120 -0.000 0.000 0.242 75 V C 0.774 176.760 176.094 -0.181 0.000 1.036 75 V CA 1.542 63.762 62.300 -0.132 0.000 1.044 75 V CB 0.390 32.133 31.823 -0.133 0.000 0.688 75 V HN 1.097 nan 8.190 nan 0.000 0.462 76 C N -2.828 116.314 119.300 -0.264 0.000 3.306 76 C HA 0.573 5.033 4.460 -0.000 0.000 0.335 76 C C 0.267 175.128 174.990 -0.216 0.000 1.382 76 C CA -0.665 58.160 59.018 -0.322 0.000 1.254 76 C CB 0.762 28.136 27.740 -0.610 0.000 1.555 76 C HN 0.736 nan 8.230 nan 0.000 0.463 77 H N -0.780 118.266 119.070 -0.039 0.000 2.899 77 H HA -0.116 4.440 4.556 -0.000 0.000 0.282 77 H C 0.950 176.361 175.328 0.139 0.000 1.198 77 H CA 0.502 56.564 56.048 0.022 0.000 1.140 77 H CB -1.368 28.485 29.762 0.151 0.000 1.317 77 H HN 1.243 nan 8.280 nan 0.000 0.375 78 G N 0.648 109.554 108.800 0.176 0.000 2.491 78 G HA2 0.383 4.343 3.960 -0.000 0.000 0.238 78 G HA3 0.383 4.343 3.960 -0.000 0.000 0.238 78 G C 0.238 175.277 174.900 0.232 0.000 1.277 78 G CA -0.373 44.819 45.100 0.154 0.000 0.851 78 G HN 0.328 nan 8.290 nan 0.000 0.573 79 I N 3.075 123.746 120.570 0.168 0.000 2.321 79 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 79 I C -1.962 174.164 176.117 0.015 0.000 0.998 79 I CA -1.975 59.369 61.300 0.074 0.000 1.227 79 I CB 2.074 40.028 38.000 -0.076 0.000 1.368 79 I HN 0.244 nan 8.210 nan 0.000 0.466 80 P HA -0.032 nan 4.420 nan 0.000 0.263 80 P C -1.169 176.107 177.300 -0.040 0.000 1.175 80 P CA 0.357 63.450 63.100 -0.011 0.000 0.761 80 P CB 0.281 31.975 31.700 -0.010 0.000 0.794 81 N N 0.910 119.594 118.700 -0.027 0.000 3.344 81 N HA 0.230 4.970 4.740 -0.000 0.000 0.296 81 N C -0.490 175.007 175.510 -0.021 0.000 1.571 81 N CA -0.671 52.363 53.050 -0.028 0.000 0.844 81 N CB -0.076 38.400 38.487 -0.019 0.000 1.718 81 N HN 0.210 nan 8.380 nan 0.000 0.589 82 D N -1.334 119.056 120.400 -0.017 0.000 2.325 82 D HA 0.063 4.703 4.640 -0.000 0.000 0.225 82 D C -0.655 175.641 176.300 -0.007 0.000 1.096 82 D CA 0.054 54.046 54.000 -0.013 0.000 0.844 82 D CB -0.151 40.641 40.800 -0.014 0.000 0.925 82 D HN 0.425 nan 8.370 nan 0.000 0.513 83 K N 2.083 122.480 120.400 -0.004 0.000 2.339 83 K HA 0.219 4.539 4.320 -0.000 0.000 0.286 83 K C -2.321 174.280 176.600 0.001 0.000 1.050 83 K CA -1.527 54.761 56.287 0.002 0.000 0.956 83 K CB 0.706 33.211 32.500 0.008 0.000 0.990 83 K HN 0.117 nan 8.250 nan 0.000 0.475 84 P HA 0.030 nan 4.420 nan 0.000 0.271 84 P C -0.181 177.123 177.300 0.006 0.000 1.220 84 P CA -0.068 63.034 63.100 0.002 0.000 0.768 84 P CB 0.467 32.169 31.700 0.003 0.000 0.848 85 L N 3.344 124.569 121.223 0.004 0.000 2.506 85 L HA 0.044 4.384 4.340 -0.000 0.000 0.281 85 L C 1.190 178.068 176.870 0.013 0.000 1.228 85 L CA 0.643 55.488 54.840 0.009 0.000 0.850 85 L CB -0.274 41.788 42.059 0.005 0.000 1.110 85 L HN 0.299 nan 8.230 nan 0.000 0.496 86 K N 1.599 122.010 120.400 0.018 0.000 2.267 86 K HA 0.277 4.597 4.320 -0.000 0.000 0.246 86 K C -0.581 176.030 176.600 0.018 0.000 0.954 86 K CA -1.124 55.173 56.287 0.016 0.000 0.824 86 K CB 1.293 33.803 32.500 0.016 0.000 1.167 86 K HN 0.351 nan 8.250 nan 0.000 0.431 87 N N 0.717 119.425 118.700 0.013 0.000 2.294 87 N HA -0.021 4.719 4.740 -0.000 0.000 0.263 87 N C 0.853 176.368 175.510 0.008 0.000 1.281 87 N CA 2.132 55.188 53.050 0.010 0.000 0.846 87 N CB 0.215 38.704 38.487 0.004 0.000 1.061 87 N HN 0.783 nan 8.380 nan 0.000 0.478 88 G N 2.149 110.952 108.800 0.006 0.000 2.217 88 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 88 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 88 G C -0.196 174.717 174.900 0.020 0.000 0.990 88 G CA 0.155 45.255 45.100 -0.001 0.000 0.627 88 G HN 0.666 nan 8.290 nan 0.000 0.522 89 D N 0.957 121.379 120.400 0.036 0.000 2.382 89 D HA 0.511 5.151 4.640 -0.000 0.000 0.240 89 D C 1.203 177.550 176.300 0.078 0.000 1.146 89 D CA 0.553 54.583 54.000 0.051 0.000 0.897 89 D CB 0.924 41.752 40.800 0.046 0.000 1.197 89 D HN 0.807 nan 8.370 nan 0.000 0.432 90 I N -1.839 118.780 120.570 0.082 0.000 2.530 90 I HA 0.653 4.823 4.170 -0.000 0.000 0.297 90 I C -0.833 175.327 176.117 0.071 0.000 1.011 90 I CA -1.018 60.346 61.300 0.107 0.000 1.107 90 I CB 2.081 40.147 38.000 0.109 0.000 1.285 90 I HN 0.019 nan 8.210 nan 0.000 0.436 91 V N 5.351 125.314 119.914 0.080 0.000 2.686 91 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 91 V C -0.873 175.256 176.094 0.059 0.000 1.065 91 V CA -0.488 61.839 62.300 0.045 0.000 0.894 91 V CB 1.901 33.735 31.823 0.017 0.000 1.004 91 V HN 0.953 nan 8.190 nan 0.000 0.424 92 N N 6.407 125.107 118.700 0.000 0.000 2.444 92 N HA 0.380 5.120 4.740 -0.000 0.000 0.271 92 N C -0.939 174.578 175.510 0.011 0.000 1.069 92 N CA -0.198 52.843 53.050 -0.015 0.000 0.965 92 N CB 1.041 39.481 38.487 -0.078 0.000 1.092 92 N HN 0.690 nan 8.380 nan 0.000 0.476 93 I N 2.202 122.810 120.570 0.063 0.000 2.362 93 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 93 I C -0.404 175.741 176.117 0.047 0.000 0.994 93 I CA -0.777 60.523 61.300 -0.000 0.000 1.158 93 I CB 1.544 39.441 38.000 -0.171 0.000 1.315 93 I HN 0.377 nan 8.210 nan 0.000 0.451 94 D N 6.459 126.878 120.400 0.032 0.000 2.425 94 D HA 0.469 5.109 4.640 -0.000 0.000 0.240 94 D C -1.133 175.194 176.300 0.045 0.000 1.080 94 D CA -0.238 53.791 54.000 0.049 0.000 0.836 94 D CB 1.987 42.821 40.800 0.058 0.000 1.125 94 D HN 0.092 nan 8.370 nan 0.000 0.525 95 V N 3.230 123.177 119.914 0.055 0.000 2.555 95 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 95 V C -0.027 176.082 176.094 0.024 0.000 1.038 95 V CA -0.501 61.821 62.300 0.036 0.000 0.887 95 V CB 2.180 34.026 31.823 0.039 0.000 0.991 95 V HN 0.644 nan 8.190 nan 0.000 0.434 96 T N 3.807 118.339 114.554 -0.037 0.000 2.881 96 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 96 T C -0.551 174.037 174.700 -0.187 0.000 0.990 96 T CA -0.445 61.575 62.100 -0.133 0.000 0.976 96 T CB 1.593 70.266 68.868 -0.325 0.000 0.970 96 T HN 0.716 nan 8.240 nan 0.000 0.438 97 V N 1.652 121.463 119.914 -0.171 0.000 2.732 97 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 97 V C -0.584 175.313 176.094 -0.329 0.000 1.053 97 V CA -1.060 61.120 62.300 -0.201 0.000 0.957 97 V CB 1.337 33.085 31.823 -0.125 0.000 1.018 97 V HN 0.853 nan 8.190 nan 0.000 0.452 98 I N 4.625 124.960 120.570 -0.391 0.000 2.354 98 I HA 0.493 4.663 4.170 -0.000 0.000 0.286 98 I C -0.900 175.051 176.117 -0.277 0.000 1.007 98 I CA -0.460 60.526 61.300 -0.523 0.000 1.167 98 I CB 1.534 39.118 38.000 -0.693 0.000 1.320 98 I HN 0.511 nan 8.210 nan 0.000 0.458 99 L N 6.814 127.930 121.223 -0.178 0.000 2.343 99 L HA 0.451 4.790 4.340 -0.000 0.000 0.278 99 L C 0.134 177.009 176.870 0.009 0.000 0.996 99 L CA 0.172 54.964 54.840 -0.080 0.000 0.831 99 L CB 0.993 43.016 42.059 -0.060 0.000 1.232 99 L HN 0.575 nan 8.230 nan 0.000 0.413 100 D N 4.394 124.794 120.400 -0.001 0.000 2.701 100 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 100 D C 1.098 177.446 176.300 0.080 0.000 1.155 100 D CA 1.796 55.831 54.000 0.059 0.000 0.649 100 D CB -0.925 39.941 40.800 0.110 0.000 1.050 100 D HN 1.320 nan 8.370 nan 0.000 0.425 101 G N -2.104 106.649 108.800 -0.078 0.000 2.159 101 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 101 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 101 G C 0.046 174.713 174.900 -0.388 0.000 0.977 101 G CA 0.272 45.235 45.100 -0.228 0.000 0.652 101 G HN 0.315 nan 8.290 nan 0.000 0.531 102 W N -0.432 120.783 121.300 -0.142 0.000 2.573 102 W HA 0.750 5.410 4.660 -0.000 0.000 0.326 102 W C -0.221 176.172 176.519 -0.210 0.000 1.049 102 W CA -1.343 55.947 57.345 -0.091 0.000 1.220 102 W CB 0.921 30.307 29.460 -0.122 0.000 1.373 102 W HN 0.066 nan 8.180 nan 0.000 0.507 103 Y N 1.746 122.068 120.300 0.036 0.000 2.326 103 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 103 Y C 0.839 176.688 175.900 -0.086 0.000 1.023 103 Y CA -0.816 57.223 58.100 -0.102 0.000 1.143 103 Y CB 1.375 39.737 38.460 -0.163 0.000 1.183 103 Y HN 0.476 nan 8.280 nan 0.000 0.485 104 G N 2.470 111.266 108.800 -0.008 0.000 2.487 104 G HA2 0.406 4.365 3.960 -0.000 0.000 0.314 104 G HA3 0.406 4.365 3.960 -0.000 0.000 0.314 104 G C -1.708 173.205 174.900 0.021 0.000 1.267 104 G CA -0.476 44.623 45.100 -0.002 0.000 0.937 104 G HN 0.485 nan 8.290 nan 0.000 0.481 105 D N 0.910 121.360 120.400 0.085 0.000 2.505 105 D HA 0.613 5.253 4.640 -0.000 0.000 0.250 105 D C -0.633 175.751 176.300 0.139 0.000 1.164 105 D CA -0.211 53.867 54.000 0.130 0.000 0.870 105 D CB 1.943 42.893 40.800 0.249 0.000 1.160 105 D HN 0.324 nan 8.370 nan 0.000 0.549 106 T N 1.097 115.722 114.554 0.117 0.000 2.932 106 T HA 0.654 5.004 4.350 -0.000 0.000 0.318 106 T C -1.545 173.201 174.700 0.078 0.000 1.265 106 T CA -0.465 61.697 62.100 0.103 0.000 1.036 106 T CB 1.025 69.972 68.868 0.132 0.000 1.209 106 T HN 0.338 nan 8.240 nan 0.000 0.484 107 S N 3.453 119.179 115.700 0.043 0.000 2.569 107 S HA 0.895 5.365 4.470 -0.000 0.000 0.280 107 S C -1.099 173.473 174.600 -0.046 0.000 1.111 107 S CA -0.930 57.283 58.200 0.022 0.000 0.887 107 S CB 2.084 65.290 63.200 0.011 0.000 1.095 107 S HN 0.866 nan 8.310 nan 0.000 0.476 108 R N 0.653 121.094 120.500 -0.098 0.000 2.808 108 R HA 0.552 4.892 4.340 -0.000 0.000 0.272 108 R C -0.896 175.078 176.300 -0.543 0.000 0.995 108 R CA -1.031 54.821 56.100 -0.413 0.000 0.917 108 R CB 1.515 31.616 30.300 -0.332 0.000 1.217 108 R HN 0.522 nan 8.270 nan 0.000 0.471 109 M N 1.655 120.652 119.600 -1.005 0.000 2.274 109 M HA 0.331 4.811 4.480 -0.000 0.000 0.344 109 M C -0.903 175.091 176.300 -0.511 0.000 1.161 109 M CA -0.035 54.931 55.300 -0.556 0.000 1.126 109 M CB 0.402 32.681 32.600 -0.535 0.000 1.522 109 M HN 0.499 nan 8.290 nan 0.000 0.461 110 Y N 0.898 121.083 120.300 -0.191 0.000 2.406 110 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 110 Y C -0.651 175.240 175.900 -0.014 0.000 0.975 110 Y CA -0.960 57.049 58.100 -0.151 0.000 1.056 110 Y CB 1.416 39.817 38.460 -0.098 0.000 1.210 110 Y HN 0.415 nan 8.280 nan 0.000 0.448 111 Y N 1.856 122.205 120.300 0.083 0.000 2.425 111 Y HA 0.320 4.870 4.550 0.000 0.000 0.331 111 Y C 0.101 176.038 175.900 0.062 0.000 1.157 111 Y CA -1.236 56.896 58.100 0.053 0.000 1.372 111 Y CB 0.420 38.895 38.460 0.026 0.000 1.253 111 Y HN 0.214 nan 8.280 nan 0.000 0.536 112 V N 3.861 123.896 119.914 0.202 0.000 2.313 112 V HA 0.575 4.695 4.120 -0.000 0.000 0.278 112 V C 0.742 176.880 176.094 0.073 0.000 1.017 112 V CA -0.134 62.233 62.300 0.111 0.000 0.823 112 V CB 0.395 32.261 31.823 0.072 0.000 1.010 112 V HN 1.128 nan 8.190 nan 0.000 0.443 113 G N 5.424 114.263 108.800 0.065 0.000 2.583 113 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.292 113 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.292 113 G C -0.288 174.617 174.900 0.009 0.000 1.203 113 G CA 0.198 45.317 45.100 0.032 0.000 0.987 113 G HN 0.629 nan 8.290 nan 0.000 0.554 114 D N 0.933 121.320 120.400 -0.022 0.000 2.280 114 D HA 0.507 5.147 4.640 -0.000 0.000 0.243 114 D C 0.088 176.327 176.300 -0.101 0.000 1.129 114 D CA -0.054 53.906 54.000 -0.067 0.000 0.848 114 D CB 1.697 42.467 40.800 -0.049 0.000 1.107 114 D HN 0.358 nan 8.370 nan 0.000 0.471 115 V N 1.968 121.757 119.914 -0.208 0.000 2.435 115 V HA 0.515 4.635 4.120 -0.000 0.000 0.290 115 V C 0.685 176.664 176.094 -0.192 0.000 1.030 115 V CA -0.910 61.256 62.300 -0.223 0.000 0.881 115 V CB 1.578 33.167 31.823 -0.390 0.000 0.983 115 V HN 0.671 nan 8.190 nan 0.000 0.445 116 A N 3.570 126.328 122.820 -0.103 0.000 2.386 116 A HA 0.350 4.670 4.320 -0.000 0.000 0.246 116 A C 1.197 178.745 177.584 -0.060 0.000 1.089 116 A CA -0.005 51.993 52.037 -0.065 0.000 0.790 116 A CB -0.010 18.974 19.000 -0.027 0.000 1.042 116 A HN 0.890 nan 8.150 nan 0.000 0.497 117 I N 0.001 120.553 120.570 -0.030 0.000 2.226 117 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 117 I C 2.157 178.293 176.117 0.032 0.000 1.100 117 I CA 1.899 63.196 61.300 -0.004 0.000 1.374 117 I CB -0.318 37.687 38.000 0.009 0.000 1.057 117 I HN 0.774 nan 8.210 nan 0.000 0.413 118 K N 0.333 120.758 120.400 0.042 0.000 2.026 118 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 118 K C -0.319 176.334 176.600 0.088 0.000 1.048 118 K CA 1.797 58.133 56.287 0.082 0.000 0.929 118 K CB -1.437 31.112 32.500 0.082 0.000 0.713 118 K HN 0.352 nan 8.250 nan 0.000 0.439 119 P HA -0.170 nan 4.420 nan 0.000 0.215 119 P C 0.673 178.024 177.300 0.085 0.000 1.153 119 P CA 1.381 64.515 63.100 0.058 0.000 0.853 119 P CB 0.056 31.780 31.700 0.041 0.000 0.788 120 K N -0.262 120.177 120.400 0.065 0.000 2.044 120 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 120 K C 2.298 178.982 176.600 0.140 0.000 1.049 120 K CA 1.540 57.900 56.287 0.122 0.000 0.927 120 K CB -0.330 32.185 32.500 0.025 0.000 0.713 120 K HN 0.073 nan 8.250 nan 0.000 0.443 121 R N 0.558 121.132 120.500 0.124 0.000 2.081 121 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 121 R C 2.413 178.805 176.300 0.154 0.000 1.131 121 R CA 1.132 57.331 56.100 0.164 0.000 0.960 121 R CB -0.448 29.975 30.300 0.204 0.000 0.856 121 R HN 0.127 nan 8.270 nan 0.000 0.436 122 L N 1.218 122.475 121.223 0.057 0.000 2.012 122 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 122 L C 1.959 178.771 176.870 -0.096 0.000 1.073 122 L CA 1.701 56.386 54.840 -0.258 0.000 0.748 122 L CB -0.322 41.585 42.059 -0.253 0.000 0.891 122 L HN 0.130 nan 8.230 nan 0.000 0.431 123 I N -0.739 119.867 120.570 0.060 0.000 2.163 123 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 123 I C 2.586 178.837 176.117 0.223 0.000 1.085 123 I CA 1.543 62.957 61.300 0.190 0.000 1.347 123 I CB -0.356 37.780 38.000 0.228 0.000 1.044 123 I HN 0.419 nan 8.210 nan 0.000 0.408 124 Q N 0.878 120.764 119.800 0.144 0.000 2.050 124 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 124 Q C 2.123 178.184 176.000 0.101 0.000 0.980 124 Q CA 2.021 57.883 55.803 0.099 0.000 0.840 124 Q CB -0.413 28.381 28.738 0.092 0.000 0.898 124 Q HN 0.344 nan 8.270 nan 0.000 0.424 125 V N 0.065 120.044 119.914 0.109 0.000 2.407 125 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 125 V C 2.171 178.342 176.094 0.128 0.000 1.055 125 V CA 2.127 64.512 62.300 0.142 0.000 1.049 125 V CB -0.939 30.998 31.823 0.189 0.000 0.662 125 V HN 0.475 nan 8.190 nan 0.000 0.455 126 T N -0.822 113.786 114.554 0.089 0.000 2.684 126 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 126 T C 1.726 176.455 174.700 0.049 0.000 1.036 126 T CA 2.275 64.447 62.100 0.120 0.000 1.148 126 T CB -0.402 68.590 68.868 0.206 0.000 0.863 126 T HN 0.603 nan 8.240 nan 0.000 0.436 127 Y N 2.208 122.376 120.300 -0.220 0.000 2.097 127 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 127 Y C 2.170 177.826 175.900 -0.407 0.000 1.152 127 Y CA 1.661 59.344 58.100 -0.695 0.000 1.136 127 Y CB -0.365 37.444 38.460 -1.086 0.000 0.975 127 Y HN 0.126 nan 8.280 nan 0.000 0.498 128 D N 0.114 120.373 120.400 -0.235 0.000 2.144 128 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 128 D C 2.262 178.183 176.300 -0.632 0.000 0.984 128 D CA 1.329 55.080 54.000 -0.416 0.000 0.834 128 D CB -0.518 40.075 40.800 -0.345 0.000 0.955 128 D HN 0.511 nan 8.370 nan 0.000 0.465 129 A N 1.194 123.776 122.820 -0.397 0.000 1.877 129 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 129 A C 2.215 179.672 177.584 -0.212 0.000 1.186 129 A CA 1.664 53.573 52.037 -0.213 0.000 0.620 129 A CB -0.680 18.371 19.000 0.084 0.000 0.822 129 A HN 0.233 nan 8.150 nan 0.000 0.443 130 M N -1.251 118.211 119.600 -0.229 0.000 2.082 130 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 130 M C 1.923 178.036 176.300 -0.312 0.000 1.069 130 M CA 2.086 57.247 55.300 -0.232 0.000 1.102 130 M CB -0.250 32.194 32.600 -0.259 0.000 1.336 130 M HN 0.321 nan 8.290 nan 0.000 0.404 131 M N 0.400 119.721 119.600 -0.466 0.000 2.159 131 M HA -0.153 4.326 4.480 -0.000 0.000 0.263 131 M C 1.874 177.982 176.300 -0.320 0.000 1.063 131 M CA 1.502 56.548 55.300 -0.423 0.000 1.110 131 M CB -1.372 30.946 32.600 -0.469 0.000 1.374 131 M HN 0.173 nan 8.290 nan 0.000 0.411 132 K N -0.040 120.173 120.400 -0.312 0.000 2.097 132 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 132 K C 2.141 178.657 176.600 -0.141 0.000 1.049 132 K CA 1.472 57.632 56.287 -0.211 0.000 0.933 132 K CB -1.153 31.222 32.500 -0.207 0.000 0.717 132 K HN 0.466 nan 8.250 nan 0.000 0.442 133 G N 1.174 109.889 108.800 -0.142 0.000 2.404 133 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 133 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 133 G C 1.726 176.553 174.900 -0.123 0.000 1.174 133 G CA 0.400 45.449 45.100 -0.086 0.000 0.780 133 G HN 0.197 nan 8.290 nan 0.000 0.537 134 I N 0.529 120.957 120.570 -0.237 0.000 2.226 134 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 134 I C 2.669 178.421 176.117 -0.610 0.000 1.100 134 I CA 1.206 62.239 61.300 -0.445 0.000 1.374 134 I CB -0.227 37.413 38.000 -0.599 0.000 1.057 134 I HN 0.212 nan 8.210 nan 0.000 0.413 135 E N 0.187 120.128 120.200 -0.432 0.000 2.333 135 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 135 E C 2.095 178.696 176.600 0.002 0.000 1.007 135 E CA 1.259 57.545 56.400 -0.190 0.000 0.845 135 E CB -0.009 29.652 29.700 -0.065 0.000 0.766 135 E HN 0.537 nan 8.360 nan 0.000 0.507 136 V N -1.706 118.199 119.914 -0.014 0.000 3.380 136 V HA 0.030 4.150 4.120 -0.000 0.000 0.268 136 V C 0.841 176.995 176.094 0.099 0.000 1.168 136 V CA 0.057 62.391 62.300 0.057 0.000 1.156 136 V CB -0.139 31.718 31.823 0.057 0.000 0.785 136 V HN -0.149 nan 8.190 nan 0.000 0.487 137 V N 4.335 124.313 119.914 0.108 0.000 2.470 137 V HA 0.509 4.629 4.120 -0.000 0.000 0.276 137 V C 0.411 176.652 176.094 0.244 0.000 1.040 137 V CA 0.319 62.731 62.300 0.187 0.000 1.008 137 V CB -0.104 31.824 31.823 0.175 0.000 0.990 137 V HN 0.964 nan 8.190 nan 0.000 0.477 138 R N 3.994 124.607 120.500 0.188 0.000 2.728 138 R HA 0.476 4.816 4.340 -0.000 0.000 0.274 138 R C -3.394 172.984 176.300 0.129 0.000 1.032 138 R CA -1.989 54.202 56.100 0.152 0.000 0.866 138 R CB 0.931 31.300 30.300 0.114 0.000 1.263 138 R HN 0.277 nan 8.270 nan 0.000 0.475 139 P HA 0.040 nan 4.420 nan 0.000 0.264 139 P C 0.622 177.964 177.300 0.070 0.000 1.183 139 P CA 1.938 65.092 63.100 0.090 0.000 0.763 139 P CB 0.676 32.419 31.700 0.072 0.000 0.807 140 G N 1.576 110.413 108.800 0.062 0.000 2.258 140 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.233 140 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.233 140 G C 0.502 175.427 174.900 0.042 0.000 1.006 140 G CA 0.038 45.164 45.100 0.045 0.000 0.620 140 G HN 0.847 nan 8.290 nan 0.000 0.511 141 A N 0.325 123.180 122.820 0.057 0.000 2.346 141 A HA 0.633 4.953 4.320 -0.000 0.000 0.252 141 A C 0.467 178.074 177.584 0.038 0.000 1.089 141 A CA 0.444 52.512 52.037 0.051 0.000 0.797 141 A CB 0.435 19.479 19.000 0.073 0.000 1.047 141 A HN 0.264 nan 8.150 nan 0.000 0.494 142 K N 0.483 120.895 120.400 0.020 0.000 2.156 142 K HA 0.354 4.674 4.320 -0.000 0.000 0.250 142 K C 0.715 177.304 176.600 -0.018 0.000 0.955 142 K CA -0.903 55.383 56.287 -0.002 0.000 0.855 142 K CB 1.301 33.791 32.500 -0.015 0.000 1.101 142 K HN 0.485 nan 8.250 nan 0.000 0.434 143 L N 2.135 123.329 121.223 -0.048 0.000 2.012 143 L HA -0.118 4.221 4.340 -0.000 0.000 0.210 143 L C 1.814 178.633 176.870 -0.085 0.000 1.073 143 L CA 2.342 57.124 54.840 -0.097 0.000 0.748 143 L CB -0.893 41.092 42.059 -0.123 0.000 0.891 143 L HN 0.971 nan 8.230 nan 0.000 0.431 144 G N -1.809 106.952 108.800 -0.064 0.000 2.559 144 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 144 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 144 G C 1.158 176.064 174.900 0.010 0.000 1.126 144 G CA 0.696 45.767 45.100 -0.047 0.000 0.778 144 G HN 0.393 nan 8.290 nan 0.000 0.543 145 D N 0.899 121.307 120.400 0.014 0.000 2.144 145 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 145 D C 2.535 178.890 176.300 0.092 0.000 0.984 145 D CA 0.373 54.411 54.000 0.065 0.000 0.834 145 D CB -0.001 40.826 40.800 0.046 0.000 0.955 145 D HN 0.247 nan 8.370 nan 0.000 0.465 146 I N 0.825 121.416 120.570 0.035 0.000 2.113 146 I HA -0.155 4.015 4.170 -0.000 0.000 0.238 146 I C 2.593 178.726 176.117 0.028 0.000 1.070 146 I CA 1.493 62.804 61.300 0.019 0.000 1.332 146 I CB -1.630 36.355 38.000 -0.024 0.000 1.044 146 I HN 0.016 nan 8.210 nan 0.000 0.402 147 G N -0.394 108.409 108.800 0.005 0.000 2.418 147 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 147 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 147 G C 1.777 176.724 174.900 0.080 0.000 1.158 147 G CA 0.683 45.785 45.100 0.002 0.000 0.771 147 G HN 0.360 nan 8.290 nan 0.000 0.545 148 Y N 2.047 122.349 120.300 0.002 0.000 2.128 148 Y HA -0.090 4.460 4.550 0.000 0.000 0.284 148 Y C 2.947 178.880 175.900 0.055 0.000 1.154 148 Y CA 1.617 59.737 58.100 0.033 0.000 1.149 148 Y CB -0.471 38.001 38.460 0.020 0.000 0.976 148 Y HN 0.251 nan 8.280 nan 0.000 0.505 149 A N 0.274 123.129 122.820 0.059 0.000 1.883 149 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 149 A C 2.334 179.910 177.584 -0.014 0.000 1.186 149 A CA 2.072 54.110 52.037 0.002 0.000 0.624 149 A CB -1.142 17.889 19.000 0.052 0.000 0.822 149 A HN 0.576 nan 8.150 nan 0.000 0.444 150 I N -0.851 119.723 120.570 0.007 0.000 2.113 150 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 150 I C 2.866 179.025 176.117 0.071 0.000 1.070 150 I CA 1.908 63.231 61.300 0.039 0.000 1.332 150 I CB -0.467 37.558 38.000 0.041 0.000 1.044 150 I HN 0.540 nan 8.210 nan 0.000 0.402 151 Q N 0.766 120.590 119.800 0.040 0.000 2.061 151 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 151 Q C 2.313 178.297 176.000 -0.027 0.000 0.984 151 Q CA 2.383 58.210 55.803 0.040 0.000 0.846 151 Q CB 0.011 28.788 28.738 0.066 0.000 0.902 151 Q HN 0.399 nan 8.270 nan 0.000 0.421 152 S N -0.256 115.337 115.700 -0.179 0.000 2.359 152 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 152 S C 1.526 176.108 174.600 -0.031 0.000 1.035 152 S CA 1.467 59.537 58.200 -0.217 0.000 1.018 152 S CB -0.574 62.338 63.200 -0.480 0.000 0.876 152 S HN 0.522 nan 8.310 nan 0.000 0.448 153 Y N 2.028 122.304 120.300 -0.041 0.000 2.114 153 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 153 Y C 2.499 178.512 175.900 0.188 0.000 1.143 153 Y CA 1.251 59.398 58.100 0.078 0.000 1.135 153 Y CB -0.777 37.705 38.460 0.035 0.000 0.980 153 Y HN 0.219 nan 8.280 nan 0.000 0.499 154 A N 0.217 123.197 122.820 0.267 0.000 1.865 154 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 154 A C 2.064 179.763 177.584 0.191 0.000 1.191 154 A CA 2.083 54.280 52.037 0.268 0.000 0.623 154 A CB -0.847 18.298 19.000 0.241 0.000 0.826 154 A HN 0.635 nan 8.150 nan 0.000 0.444 155 E N -0.159 120.096 120.200 0.091 0.000 2.110 155 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 155 E C 1.922 178.488 176.600 -0.058 0.000 0.988 155 E CA 1.573 57.984 56.400 0.017 0.000 0.804 155 E CB -0.154 29.539 29.700 -0.012 0.000 0.745 155 E HN 0.832 nan 8.360 nan 0.000 0.458 156 K N -0.054 120.287 120.400 -0.098 0.000 2.362 156 K HA -0.097 4.223 4.320 -0.000 0.000 0.200 156 K C 0.938 177.304 176.600 -0.390 0.000 1.046 156 K CA 1.321 57.474 56.287 -0.223 0.000 0.952 156 K CB -0.146 32.202 32.500 -0.254 0.000 0.753 156 K HN 0.154 nan 8.250 nan 0.000 0.466 157 H N 0.202 119.122 119.070 -0.250 0.000 2.517 157 H HA 0.205 4.761 4.556 -0.000 0.000 0.282 157 H C -0.248 174.791 175.328 -0.482 0.000 1.023 157 H CA 0.145 56.019 56.048 -0.290 0.000 1.169 157 H CB 0.228 29.878 29.762 -0.188 0.000 1.454 157 H HN 0.381 nan 8.280 nan 0.000 0.556 158 N N -0.778 117.747 118.700 -0.293 0.000 2.829 158 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 158 N C -1.367 173.911 175.510 -0.386 0.000 1.090 158 N CA 0.417 53.274 53.050 -0.321 0.000 0.781 158 N CB -1.499 36.790 38.487 -0.331 0.000 1.124 158 N HN 0.291 nan 8.380 nan 0.000 0.559 159 Y N -0.341 119.991 120.300 0.054 0.000 2.596 159 Y HA 0.695 5.245 4.550 -0.000 0.000 0.326 159 Y C 1.163 177.097 175.900 0.057 0.000 1.167 159 Y CA -0.454 57.685 58.100 0.065 0.000 1.246 159 Y CB 1.233 39.744 38.460 0.085 0.000 1.347 159 Y HN 0.167 nan 8.280 nan 0.000 0.515 160 S N -0.631 115.232 115.700 0.271 0.000 2.638 160 S HA 0.848 5.318 4.470 -0.000 0.000 0.302 160 S C -1.520 173.187 174.600 0.178 0.000 1.096 160 S CA -0.801 57.506 58.200 0.178 0.000 0.953 160 S CB 1.526 64.838 63.200 0.186 0.000 1.107 160 S HN 0.322 nan 8.310 nan 0.000 0.503 161 V N 1.940 121.945 119.914 0.152 0.000 2.409 161 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 161 V C -0.172 176.035 176.094 0.189 0.000 1.020 161 V CA -0.857 61.538 62.300 0.157 0.000 0.848 161 V CB 1.457 33.367 31.823 0.144 0.000 0.990 161 V HN 0.827 nan 8.190 nan 0.000 0.430 162 V N 6.457 126.480 119.914 0.182 0.000 2.585 162 V HA 0.156 4.276 4.120 -0.000 0.000 0.296 162 V C 1.325 177.529 176.094 0.184 0.000 1.035 162 V CA 0.369 62.777 62.300 0.180 0.000 1.084 162 V CB 0.694 32.617 31.823 0.166 0.000 0.953 162 V HN 0.848 nan 8.190 nan 0.000 0.483 163 R N 1.707 122.279 120.500 0.119 0.000 2.225 163 R HA 0.083 4.423 4.340 -0.000 0.000 0.194 163 R C 0.880 177.240 176.300 0.100 0.000 0.957 163 R CA 0.217 56.331 56.100 0.023 0.000 1.042 163 R CB 0.253 30.381 30.300 -0.288 0.000 1.004 163 R HN 0.688 nan 8.270 nan 0.000 0.509 164 D N -0.448 119.933 120.400 -0.031 0.000 2.349 164 D HA 0.003 4.643 4.640 -0.000 0.000 0.215 164 D C -0.436 175.481 176.300 -0.638 0.000 1.016 164 D CA 0.884 54.682 54.000 -0.336 0.000 0.870 164 D CB 0.381 40.869 40.800 -0.519 0.000 0.917 164 D HN 0.109 nan 8.370 nan 0.000 0.524 165 Y N -0.088 120.256 120.300 0.073 0.000 2.462 165 Y HA 0.378 4.928 4.550 -0.000 0.000 0.346 165 Y C 0.722 176.682 175.900 0.099 0.000 0.976 165 Y CA -1.015 57.122 58.100 0.062 0.000 1.044 165 Y CB 2.044 40.506 38.460 0.003 0.000 1.230 165 Y HN -0.308 nan 8.280 nan 0.000 0.455 166 T N -1.369 113.316 114.554 0.218 0.000 2.883 166 T HA 0.765 5.115 4.350 -0.000 0.000 0.296 166 T C 0.224 175.060 174.700 0.226 0.000 1.117 166 T CA -0.760 61.445 62.100 0.174 0.000 1.006 166 T CB 1.488 70.418 68.868 0.103 0.000 1.191 166 T HN 0.886 nan 8.240 nan 0.000 0.508 167 G N 0.187 109.088 108.800 0.169 0.000 2.683 167 G HA2 0.555 4.514 3.960 -0.000 0.000 0.260 167 G HA3 0.555 4.514 3.960 -0.000 0.000 0.260 167 G C -0.581 174.437 174.900 0.196 0.000 1.238 167 G CA -0.335 44.852 45.100 0.146 0.000 0.934 167 G HN 1.347 nan 8.290 nan 0.000 0.534 168 H N -3.714 115.482 119.070 0.209 0.000 3.068 168 H HA 0.552 5.108 4.556 -0.000 0.000 0.342 168 H C 0.213 175.705 175.328 0.274 0.000 1.284 168 H CA -0.701 55.470 56.048 0.205 0.000 1.181 168 H CB 0.398 30.309 29.762 0.249 0.000 1.898 168 H HN 0.824 nan 8.280 nan 0.000 0.540 169 G N 0.839 109.844 108.800 0.342 0.000 2.562 169 G HA2 0.341 4.301 3.960 -0.000 0.000 0.233 169 G HA3 0.341 4.301 3.960 -0.000 0.000 0.233 169 G C -0.458 174.685 174.900 0.405 0.000 1.266 169 G CA 0.237 45.555 45.100 0.363 0.000 0.852 169 G HN 0.882 nan 8.290 nan 0.000 0.581 170 I N 0.189 120.973 120.570 0.356 0.000 2.947 170 I HA 0.635 4.805 4.170 -0.000 0.000 0.301 170 I C 0.452 176.754 176.117 0.308 0.000 1.453 170 I CA 0.216 61.692 61.300 0.294 0.000 0.984 170 I CB 1.815 39.992 38.000 0.295 0.000 1.333 170 I HN 0.989 nan 8.210 nan 0.000 0.475 171 G N 4.443 113.392 108.800 0.248 0.000 2.229 171 G HA2 0.046 4.006 3.960 -0.000 0.000 0.089 171 G HA3 0.046 4.006 3.960 -0.000 0.000 0.089 171 G C 0.182 175.191 174.900 0.180 0.000 0.832 171 G CA -0.351 44.979 45.100 0.382 0.000 1.234 171 G HN 0.496 nan 8.290 nan 0.000 0.466 172 R N -0.204 120.223 120.500 -0.122 0.000 2.310 172 R HA 0.447 4.787 4.340 -0.000 0.000 0.202 172 R C -0.008 176.269 176.300 -0.039 0.000 0.933 172 R CA 0.315 56.248 56.100 -0.277 0.000 1.054 172 R CB 0.707 30.745 30.300 -0.437 0.000 0.985 172 R HN 0.165 nan 8.270 nan 0.000 0.489 173 V N 0.448 120.278 119.914 -0.140 0.000 2.769 173 V HA 0.089 4.209 4.120 -0.000 0.000 0.312 173 V C 0.359 176.034 176.094 -0.698 0.000 1.061 173 V CA -0.677 61.434 62.300 -0.314 0.000 0.931 173 V CB 1.830 33.609 31.823 -0.073 0.000 1.010 173 V HN -0.027 nan 8.190 nan 0.000 0.433 174 F N 2.794 122.021 119.950 -1.206 0.000 2.031 174 F HA 0.011 4.538 4.527 -0.000 0.000 0.295 174 F C 0.980 176.313 175.800 -0.778 0.000 1.133 174 F CA 1.393 58.686 58.000 -1.179 0.000 1.188 174 F CB -0.246 38.106 39.000 -1.080 0.000 0.974 174 F HN 0.600 nan 8.300 nan 0.000 0.473 175 H N -0.275 118.716 119.070 -0.132 0.000 2.638 175 H HA 0.370 4.926 4.556 -0.000 0.000 0.317 175 H C -0.866 174.468 175.328 0.010 0.000 1.006 175 H CA -0.829 55.110 56.048 -0.182 0.000 1.222 175 H CB 1.155 30.683 29.762 -0.391 0.000 1.419 175 H HN -0.022 nan 8.280 nan 0.000 0.489 176 D N 1.329 121.859 120.400 0.217 0.000 2.533 176 D HA 0.188 4.828 4.640 -0.000 0.000 0.247 176 D C -0.523 175.886 176.300 0.180 0.000 1.056 176 D CA -0.970 53.131 54.000 0.168 0.000 1.054 176 D CB 1.651 42.545 40.800 0.158 0.000 1.400 176 D HN 0.565 nan 8.370 nan 0.000 0.533 177 K N 0.231 120.709 120.400 0.129 0.000 2.168 177 K HA 0.513 4.833 4.320 -0.000 0.000 0.258 177 K C -2.389 174.284 176.600 0.121 0.000 1.010 177 K CA -1.109 55.240 56.287 0.103 0.000 0.929 177 K CB 0.805 33.342 32.500 0.062 0.000 0.998 177 K HN 0.118 nan 8.250 nan 0.000 0.479 178 P HA 0.135 nan 4.420 nan 0.000 0.284 178 P C -0.929 176.387 177.300 0.026 0.000 1.287 178 P CA -0.809 62.302 63.100 0.017 0.000 0.824 178 P CB 1.092 32.761 31.700 -0.052 0.000 1.180 179 S N 0.364 116.069 115.700 0.008 0.000 2.548 179 S HA 0.280 4.750 4.470 -0.000 0.000 0.277 179 S C 0.413 174.978 174.600 -0.058 0.000 1.315 179 S CA -0.289 57.920 58.200 0.016 0.000 1.050 179 S CB -0.277 62.928 63.200 0.010 0.000 0.918 179 S HN 0.213 nan 8.310 nan 0.000 0.497 180 I N 4.269 124.811 120.570 -0.046 0.000 2.310 180 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 180 I C -0.358 175.718 176.117 -0.069 0.000 1.073 180 I CA -0.644 60.584 61.300 -0.119 0.000 1.216 180 I CB -0.176 37.752 38.000 -0.120 0.000 1.415 180 I HN 0.390 nan 8.210 nan 0.000 0.480 181 L N 6.517 127.658 121.223 -0.136 0.000 2.426 181 L HA 0.185 4.524 4.340 -0.000 0.000 0.271 181 L C 1.605 178.397 176.870 -0.130 0.000 1.169 181 L CA 0.512 55.236 54.840 -0.193 0.000 0.836 181 L CB 0.123 41.883 42.059 -0.499 0.000 1.112 181 L HN 0.388 nan 8.230 nan 0.000 0.465 182 N N 1.872 120.578 118.700 0.011 0.000 2.383 182 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 182 N C -0.924 174.695 175.510 0.181 0.000 1.141 182 N CA 0.271 53.388 53.050 0.112 0.000 0.851 182 N CB 0.167 38.764 38.487 0.183 0.000 0.976 182 N HN 0.608 nan 8.380 nan 0.000 0.465 183 Y N -2.635 117.695 120.300 0.050 0.000 2.597 183 Y HA 0.779 5.329 4.550 -0.000 0.000 0.340 183 Y C 0.136 176.074 175.900 0.063 0.000 1.097 183 Y CA -1.205 56.925 58.100 0.051 0.000 1.037 183 Y CB 1.115 39.602 38.460 0.045 0.000 1.305 183 Y HN -0.063 nan 8.280 nan 0.000 0.463 184 G N -0.156 108.729 108.800 0.143 0.000 2.327 184 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 184 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 184 G C -1.949 173.080 174.900 0.216 0.000 1.290 184 G CA -0.567 44.592 45.100 0.097 0.000 0.857 184 G HN 1.022 nan 8.290 nan 0.000 0.520 185 R N -0.076 120.500 120.500 0.126 0.000 2.368 185 R HA 0.767 5.107 4.340 -0.000 0.000 0.302 185 R C 0.302 176.569 176.300 -0.055 0.000 1.002 185 R CA -0.344 55.802 56.100 0.077 0.000 0.929 185 R CB 0.514 30.827 30.300 0.022 0.000 1.073 185 R HN 0.950 nan 8.270 nan 0.000 0.464 186 N N 0.827 119.306 118.700 -0.368 0.000 2.407 186 N HA 0.197 4.937 4.740 -0.000 0.000 0.250 186 N C 1.427 176.806 175.510 -0.219 0.000 1.236 186 N CA 1.875 54.644 53.050 -0.468 0.000 0.879 186 N CB 0.741 38.644 38.487 -0.974 0.000 1.088 186 N HN 1.207 nan 8.380 nan 0.000 0.450 187 G N 0.947 109.669 108.800 -0.130 0.000 2.175 187 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 187 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 187 G C 0.334 175.199 174.900 -0.058 0.000 0.979 187 G CA 1.129 46.182 45.100 -0.079 0.000 0.663 187 G HN 0.925 nan 8.290 nan 0.000 0.533 188 T N -1.787 112.734 114.554 -0.056 0.000 2.847 188 T HA 0.814 5.164 4.350 -0.000 0.000 0.279 188 T C 1.098 175.773 174.700 -0.042 0.000 0.984 188 T CA 0.567 62.641 62.100 -0.043 0.000 0.988 188 T CB 2.130 70.974 68.868 -0.039 0.000 1.040 188 T HN 2.305 nan 8.240 nan 0.000 0.528 189 G N 0.370 109.147 108.800 -0.038 0.000 2.728 189 G HA2 0.147 4.107 3.960 -0.000 0.000 0.294 189 G HA3 0.147 4.107 3.960 -0.000 0.000 0.294 189 G C -0.529 174.352 174.900 -0.032 0.000 1.342 189 G CA -0.504 44.571 45.100 -0.042 0.000 0.866 189 G HN 1.545 nan 8.290 nan 0.000 0.534 190 L N -2.143 119.060 121.223 -0.034 0.000 2.476 190 L HA 0.781 5.120 4.340 -0.000 0.000 0.255 190 L C 0.864 177.726 176.870 -0.013 0.000 1.218 190 L CA -0.083 54.745 54.840 -0.020 0.000 0.819 190 L CB -0.146 41.903 42.059 -0.018 0.000 1.119 190 L HN 0.673 nan 8.230 nan 0.000 0.485 191 T N 2.330 116.886 114.554 0.003 0.000 2.771 191 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 191 T C 0.034 174.758 174.700 0.039 0.000 0.954 191 T CA -0.360 61.751 62.100 0.018 0.000 1.045 191 T CB 0.642 69.522 68.868 0.021 0.000 0.917 191 T HN 0.360 nan 8.240 nan 0.000 0.484 192 L N 3.498 124.756 121.223 0.059 0.000 2.456 192 L HA 0.481 4.821 4.340 -0.000 0.000 0.272 192 L C 0.654 177.591 176.870 0.112 0.000 1.189 192 L CA 0.495 55.401 54.840 0.110 0.000 0.846 192 L CB -0.327 41.825 42.059 0.156 0.000 1.111 192 L HN 0.786 nan 8.230 nan 0.000 0.475 193 K N 2.574 123.055 120.400 0.135 0.000 2.375 193 K HA 0.469 4.789 4.320 -0.000 0.000 0.249 193 K C -0.263 176.428 176.600 0.152 0.000 0.942 193 K CA -0.807 55.551 56.287 0.117 0.000 0.806 193 K CB 1.053 33.605 32.500 0.087 0.000 1.227 193 K HN 0.690 nan 8.250 nan 0.000 0.430 194 E N 0.311 120.593 120.200 0.136 0.000 2.608 194 E HA 0.238 4.588 4.350 -0.000 0.000 0.259 194 E C 1.042 177.765 176.600 0.205 0.000 0.951 194 E CA 1.910 58.412 56.400 0.169 0.000 0.945 194 E CB -0.070 29.697 29.700 0.111 0.000 0.916 194 E HN 1.290 nan 8.360 nan 0.000 0.477 195 G N 3.710 112.709 108.800 0.332 0.000 2.176 195 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 195 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 195 G C 0.231 175.143 174.900 0.020 0.000 0.986 195 G CA 0.158 45.428 45.100 0.284 0.000 0.643 195 G HN 0.520 nan 8.290 nan 0.000 0.522 196 M N 0.814 120.491 119.600 0.129 0.000 2.217 196 M HA 0.582 5.062 4.480 -0.000 0.000 0.354 196 M C -0.451 175.971 176.300 0.204 0.000 1.225 196 M CA 0.090 55.489 55.300 0.165 0.000 1.137 196 M CB 0.407 33.210 32.600 0.339 0.000 1.576 196 M HN 0.034 nan 8.290 nan 0.000 0.461 197 F N 3.964 124.016 119.950 0.171 0.000 2.495 197 F HA 0.728 5.255 4.527 -0.000 0.000 0.327 197 F C -0.354 175.535 175.800 0.148 0.000 1.103 197 F CA -1.523 56.475 58.000 -0.003 0.000 0.949 197 F CB 0.957 39.904 39.000 -0.089 0.000 1.142 197 F HN 0.492 nan 8.300 nan 0.000 0.457 198 F N -1.466 118.643 119.950 0.266 0.000 2.773 198 F HA 0.718 5.245 4.527 -0.000 0.000 0.314 198 F C -0.715 175.100 175.800 0.025 0.000 1.160 198 F CA -1.467 56.604 58.000 0.118 0.000 0.920 198 F CB 0.983 40.038 39.000 0.090 0.000 1.323 198 F HN 0.416 nan 8.300 nan 0.000 0.457 199 T N -0.589 114.056 114.554 0.151 0.000 2.929 199 T HA 0.788 5.138 4.350 -0.000 0.000 0.284 199 T C -1.131 173.669 174.700 0.167 0.000 1.014 199 T CA -0.753 61.372 62.100 0.041 0.000 1.051 199 T CB 1.653 70.401 68.868 -0.199 0.000 1.028 199 T HN 0.764 nan 8.240 nan 0.000 0.485 200 V N 3.095 123.088 119.914 0.131 0.000 2.409 200 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 200 V C -0.124 176.017 176.094 0.080 0.000 1.017 200 V CA -0.722 61.647 62.300 0.115 0.000 0.841 200 V CB 0.982 32.861 31.823 0.095 0.000 1.003 200 V HN 1.112 nan 8.190 nan 0.000 0.426 201 E N 4.721 124.974 120.200 0.089 0.000 3.909 201 E HA 0.325 4.675 4.350 -0.000 0.000 0.236 201 E C -2.995 173.666 176.600 0.102 0.000 1.222 201 E CA -1.570 54.890 56.400 0.099 0.000 1.205 201 E CB 1.408 31.186 29.700 0.130 0.000 1.249 201 E HN 0.473 nan 8.360 nan 0.000 0.411 202 P HA 0.086 nan 4.420 nan 0.000 0.271 202 P C -0.571 176.786 177.300 0.095 0.000 1.216 202 P CA -0.100 63.060 63.100 0.100 0.000 0.776 202 P CB 0.897 32.648 31.700 0.085 0.000 0.881 203 M N 3.441 123.099 119.600 0.096 0.000 2.227 203 M HA 0.425 4.905 4.480 -0.000 0.000 0.335 203 M C -0.333 176.017 176.300 0.084 0.000 1.053 203 M CA -0.506 54.835 55.300 0.068 0.000 0.973 203 M CB 1.606 34.234 32.600 0.047 0.000 1.623 203 M HN 0.118 nan 8.290 nan 0.000 0.434 204 I N 3.147 123.751 120.570 0.057 0.000 2.436 204 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 204 I C -0.737 175.390 176.117 0.015 0.000 1.010 204 I CA -0.790 60.542 61.300 0.052 0.000 1.098 204 I CB 1.588 39.599 38.000 0.019 0.000 1.266 204 I HN 0.623 nan 8.210 nan 0.000 0.434 205 N N 3.816 122.560 118.700 0.073 0.000 2.456 205 N HA 0.448 5.188 4.740 -0.000 0.000 0.288 205 N C 0.917 176.512 175.510 0.143 0.000 1.059 205 N CA -0.399 52.701 53.050 0.084 0.000 0.946 205 N CB 2.072 40.630 38.487 0.118 0.000 1.150 205 N HN 0.695 nan 8.380 nan 0.000 0.479 206 A N 1.325 124.222 122.820 0.129 0.000 2.019 206 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 206 A C 1.258 178.993 177.584 0.252 0.000 1.164 206 A CA 1.782 53.986 52.037 0.279 0.000 0.644 206 A CB -0.517 18.599 19.000 0.193 0.000 0.805 206 A HN 0.651 nan 8.150 nan 0.000 0.449 207 G N -1.002 107.898 108.800 0.167 0.000 3.410 207 G HA2 0.274 4.234 3.960 -0.000 0.000 0.189 207 G HA3 0.274 4.234 3.960 -0.000 0.000 0.189 207 G C -0.012 174.972 174.900 0.140 0.000 1.404 207 G CA -0.236 44.943 45.100 0.131 0.000 0.898 207 G HN 0.354 nan 8.290 nan 0.000 0.650 208 N N -0.036 118.738 118.700 0.123 0.000 2.482 208 N HA 0.022 4.762 4.740 -0.000 0.000 0.260 208 N C 1.250 176.877 175.510 0.194 0.000 1.236 208 N CA -0.251 52.897 53.050 0.164 0.000 0.938 208 N CB 1.031 39.591 38.487 0.121 0.000 1.128 208 N HN 0.445 nan 8.380 nan 0.000 0.448 209 Y N 0.913 121.231 120.300 0.031 0.000 2.509 209 Y HA 0.141 4.691 4.550 -0.000 0.000 0.293 209 Y C 0.337 176.252 175.900 0.025 0.000 1.133 209 Y CA -0.303 57.812 58.100 0.025 0.000 1.283 209 Y CB -0.667 37.790 38.460 -0.005 0.000 1.001 209 Y HN 0.333 nan 8.280 nan 0.000 0.555 210 D N 1.909 122.008 120.400 -0.502 0.000 2.458 210 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 210 D C 0.080 176.260 176.300 -0.200 0.000 1.146 210 D CA 0.728 54.412 54.000 -0.527 0.000 0.877 210 D CB 0.894 41.478 40.800 -0.360 0.000 1.176 210 D HN 0.507 nan 8.370 nan 0.000 0.461 211 T N 0.576 115.043 114.554 -0.144 0.000 2.907 211 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 211 T C 0.020 174.721 174.700 0.002 0.000 1.066 211 T CA -0.934 61.153 62.100 -0.023 0.000 1.012 211 T CB 0.932 69.835 68.868 0.058 0.000 1.184 211 T HN 0.288 nan 8.240 nan 0.000 0.522 212 I N 1.465 122.050 120.570 0.025 0.000 2.499 212 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 212 I C -1.239 174.903 176.117 0.042 0.000 1.048 212 I CA -1.193 60.125 61.300 0.031 0.000 1.062 212 I CB 2.144 40.156 38.000 0.021 0.000 1.238 212 I HN 0.542 nan 8.210 nan 0.000 0.426 213 L N 5.632 126.892 121.223 0.063 0.000 2.276 213 L HA 0.363 4.703 4.340 -0.000 0.000 0.286 213 L C 0.528 177.417 176.870 0.033 0.000 1.061 213 L CA 0.370 55.246 54.840 0.060 0.000 0.807 213 L CB 1.527 43.644 42.059 0.098 0.000 1.177 213 L HN 0.646 nan 8.230 nan 0.000 0.429 214 S N 4.473 120.194 115.700 0.035 0.000 2.571 214 S HA 0.043 4.512 4.470 -0.000 0.000 0.297 214 S C 1.299 175.911 174.600 0.019 0.000 1.234 214 S CA -0.250 57.971 58.200 0.034 0.000 1.120 214 S CB 0.002 63.234 63.200 0.055 0.000 0.923 214 S HN 0.725 nan 8.310 nan 0.000 0.504 215 K N 4.073 124.480 120.400 0.011 0.000 2.063 215 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 215 K C 1.832 178.436 176.600 0.006 0.000 1.048 215 K CA 0.903 57.191 56.287 0.000 0.000 0.928 215 K CB -0.652 31.849 32.500 0.001 0.000 0.713 215 K HN 0.614 nan 8.250 nan 0.000 0.442 216 L N 2.471 123.705 121.223 0.018 0.000 1.956 216 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 216 L C 1.715 178.607 176.870 0.037 0.000 1.073 216 L CA 2.548 57.403 54.840 0.025 0.000 0.762 216 L CB -0.673 41.403 42.059 0.028 0.000 0.889 216 L HN 0.356 nan 8.230 nan 0.000 0.433 217 D N -2.445 117.991 120.400 0.060 0.000 2.367 217 D HA 0.162 4.802 4.640 -0.000 0.000 0.207 217 D C 1.583 177.966 176.300 0.138 0.000 1.034 217 D CA 0.743 54.807 54.000 0.106 0.000 0.861 217 D CB -0.001 40.877 40.800 0.129 0.000 0.943 217 D HN 0.467 nan 8.370 nan 0.000 0.515 218 G N -0.652 108.171 108.800 0.038 0.000 2.184 218 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 218 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 218 G C 0.577 175.288 174.900 -0.315 0.000 0.975 218 G CA 0.487 45.506 45.100 -0.135 0.000 0.642 218 G HN 0.397 nan 8.290 nan 0.000 0.536 219 W N -0.426 120.941 121.300 0.112 0.000 4.011 219 W HA 0.325 4.985 4.660 -0.000 0.000 0.213 219 W C 1.122 177.721 176.519 0.133 0.000 1.060 219 W CA 0.589 58.036 57.345 0.169 0.000 1.775 219 W CB 0.083 29.715 29.460 0.287 0.000 0.793 219 W HN 0.137 nan 8.180 nan 0.000 0.863 220 T N 2.964 117.707 114.554 0.316 0.000 2.817 220 T HA 0.277 4.627 4.350 -0.000 0.000 0.295 220 T C -0.070 174.652 174.700 0.037 0.000 0.958 220 T CA 0.247 62.445 62.100 0.162 0.000 1.157 220 T CB 0.671 69.604 68.868 0.108 0.000 0.898 220 T HN -0.353 nan 8.240 nan 0.000 0.536 221 V N 5.074 124.950 119.914 -0.064 0.000 2.398 221 V HA 0.606 4.726 4.120 -0.000 0.000 0.286 221 V C 0.646 176.662 176.094 -0.130 0.000 1.026 221 V CA -0.838 61.375 62.300 -0.146 0.000 0.868 221 V CB 1.483 33.060 31.823 -0.410 0.000 0.982 221 V HN 1.094 nan 8.190 nan 0.000 0.443 222 T N -0.008 114.498 114.554 -0.080 0.000 2.916 222 T HA 0.579 4.929 4.350 -0.000 0.000 0.292 222 T C -0.034 174.670 174.700 0.006 0.000 1.055 222 T CA -0.579 61.474 62.100 -0.078 0.000 1.009 222 T CB 1.700 70.531 68.868 -0.063 0.000 1.118 222 T HN 0.754 nan 8.240 nan 0.000 0.497 223 T N -0.460 114.130 114.554 0.060 0.000 2.901 223 T HA 0.231 4.581 4.350 -0.000 0.000 0.301 223 T C 1.259 176.008 174.700 0.083 0.000 1.012 223 T CA -0.718 61.424 62.100 0.071 0.000 1.135 223 T CB 1.041 69.966 68.868 0.094 0.000 0.936 223 T HN 0.867 nan 8.240 nan 0.000 0.539 224 R N 1.861 122.379 120.500 0.031 0.000 2.081 224 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 224 R C 1.461 177.779 176.300 0.029 0.000 1.131 224 R CA 2.056 58.169 56.100 0.022 0.000 0.960 224 R CB -0.408 29.883 30.300 -0.015 0.000 0.856 224 R HN 0.886 nan 8.270 nan 0.000 0.436 225 D N 0.169 120.586 120.400 0.029 0.000 2.349 225 D HA -0.082 4.558 4.640 -0.000 0.000 0.224 225 D C -0.178 176.130 176.300 0.012 0.000 1.029 225 D CA 0.211 54.225 54.000 0.022 0.000 0.879 225 D CB 0.118 40.937 40.800 0.031 0.000 0.906 225 D HN 0.164 nan 8.370 nan 0.000 0.528 226 K N -0.323 120.094 120.400 0.028 0.000 3.209 226 K HA -0.176 4.144 4.320 -0.000 0.000 0.289 226 K C 0.229 176.823 176.600 -0.009 0.000 1.191 226 K CA 0.945 57.205 56.287 -0.046 0.000 0.851 226 K CB -3.050 29.333 32.500 -0.196 0.000 1.242 226 K HN 0.565 nan 8.250 nan 0.000 0.480 227 S N 0.101 115.833 115.700 0.054 0.000 2.614 227 S HA 0.505 4.975 4.470 -0.000 0.000 0.265 227 S C 0.886 175.547 174.600 0.102 0.000 1.303 227 S CA -1.028 57.212 58.200 0.068 0.000 1.000 227 S CB 1.249 64.496 63.200 0.079 0.000 0.935 227 S HN 0.264 nan 8.310 nan 0.000 0.551 228 L N 1.675 122.950 121.223 0.087 0.000 2.483 228 L HA 0.340 4.680 4.340 -0.000 0.000 0.275 228 L C 0.712 177.615 176.870 0.055 0.000 1.220 228 L CA -0.047 54.840 54.840 0.080 0.000 0.833 228 L CB 0.921 43.015 42.059 0.058 0.000 1.102 228 L HN 0.830 nan 8.230 nan 0.000 0.490 229 S N 0.988 116.708 115.700 0.034 0.000 2.540 229 S HA 0.832 5.302 4.470 -0.000 0.000 0.275 229 S C -1.031 173.557 174.600 -0.020 0.000 1.123 229 S CA -0.401 57.802 58.200 0.004 0.000 0.907 229 S CB 1.758 64.961 63.200 0.006 0.000 1.081 229 S HN 0.724 nan 8.310 nan 0.000 0.476 230 A N 2.931 125.731 122.820 -0.032 0.000 2.454 230 A HA 0.870 5.190 4.320 -0.000 0.000 0.302 230 A C -0.998 176.573 177.584 -0.021 0.000 1.079 230 A CA -0.624 51.389 52.037 -0.040 0.000 0.731 230 A CB 1.917 20.906 19.000 -0.019 0.000 1.299 230 A HN 0.778 nan 8.150 nan 0.000 0.413 231 Q N 0.461 120.214 119.800 -0.079 0.000 2.379 231 Q HA 0.717 5.057 4.340 -0.000 0.000 0.278 231 Q C -2.190 173.712 176.000 -0.164 0.000 1.068 231 Q CA -0.419 55.360 55.803 -0.040 0.000 0.816 231 Q CB 1.772 30.480 28.738 -0.050 0.000 1.387 231 Q HN 0.650 nan 8.270 nan 0.000 0.413 232 F N 0.666 120.599 119.950 -0.029 0.000 2.603 232 F HA 0.529 5.055 4.527 -0.000 0.000 0.317 232 F C -0.527 175.221 175.800 -0.086 0.000 1.066 232 F CA -0.593 57.369 58.000 -0.064 0.000 0.941 232 F CB 2.463 41.418 39.000 -0.074 0.000 1.291 232 F HN 0.542 nan 8.300 nan 0.000 0.472 233 E N 1.269 121.504 120.200 0.058 0.000 2.321 233 E HA 0.345 4.695 4.350 -0.000 0.000 0.278 233 E C -1.907 174.638 176.600 -0.092 0.000 0.902 233 E CA -0.666 55.742 56.400 0.014 0.000 0.758 233 E CB 1.346 31.091 29.700 0.074 0.000 1.213 233 E HN 0.584 nan 8.360 nan 0.000 0.426 234 H N 1.395 120.499 119.070 0.056 0.000 2.747 234 H HA 0.389 4.945 4.556 -0.000 0.000 0.371 234 H C -0.826 174.510 175.328 0.014 0.000 1.161 234 H CA -0.544 55.521 56.048 0.028 0.000 1.167 234 H CB 2.325 32.069 29.762 -0.030 0.000 1.732 234 H HN 0.391 nan 8.280 nan 0.000 0.544 235 T N 4.053 118.718 114.554 0.186 0.000 2.767 235 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 235 T C 0.694 175.408 174.700 0.024 0.000 0.963 235 T CA -0.531 61.635 62.100 0.109 0.000 1.019 235 T CB 0.023 68.974 68.868 0.139 0.000 0.923 235 T HN 0.477 nan 8.240 nan 0.000 0.468 236 I N -0.166 120.326 120.570 -0.130 0.000 3.042 236 I HA 0.990 5.160 4.170 -0.000 0.000 0.310 236 I C -0.245 175.618 176.117 -0.423 0.000 1.117 236 I CA -1.232 59.834 61.300 -0.389 0.000 1.003 236 I CB 2.329 40.103 38.000 -0.377 0.000 1.228 236 I HN 0.667 nan 8.210 nan 0.000 0.443 237 G N 2.404 110.880 108.800 -0.540 0.000 2.524 237 G HA2 0.586 4.545 3.960 -0.000 0.000 0.310 237 G HA3 0.586 4.545 3.960 -0.000 0.000 0.310 237 G C -1.144 173.791 174.900 0.059 0.000 1.279 237 G CA -0.708 44.349 45.100 -0.071 0.000 0.974 237 G HN 0.526 nan 8.290 nan 0.000 0.484 238 V N 2.050 122.092 119.914 0.213 0.000 2.455 238 V HA 0.395 4.515 4.120 -0.000 0.000 0.273 238 V C 1.161 177.459 176.094 0.340 0.000 1.045 238 V CA -0.197 62.251 62.300 0.248 0.000 0.976 238 V CB 0.292 32.266 31.823 0.252 0.000 0.993 238 V HN 1.012 nan 8.190 nan 0.000 0.475 239 T N 2.178 116.851 114.554 0.199 0.000 2.867 239 T HA 0.506 4.856 4.350 -0.000 0.000 0.286 239 T C 1.504 176.230 174.700 0.044 0.000 1.022 239 T CA 0.054 62.204 62.100 0.084 0.000 0.933 239 T CB 1.049 69.898 68.868 -0.031 0.000 1.280 239 T HN 0.618 nan 8.240 nan 0.000 0.566 240 K N -0.166 120.221 120.400 -0.021 0.000 2.147 240 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 240 K C 1.627 178.227 176.600 -0.001 0.000 1.049 240 K CA 2.014 58.294 56.287 -0.012 0.000 0.936 240 K CB -1.098 31.377 32.500 -0.041 0.000 0.722 240 K HN 0.750 nan 8.250 nan 0.000 0.446 241 D N -2.881 117.507 120.400 -0.019 0.000 2.469 241 D HA 0.260 4.900 4.640 -0.000 0.000 0.240 241 D C 1.021 177.311 176.300 -0.015 0.000 1.087 241 D CA 1.082 55.066 54.000 -0.027 0.000 0.876 241 D CB 1.285 42.046 40.800 -0.065 0.000 1.160 241 D HN 0.517 nan 8.370 nan 0.000 0.497 242 G N -0.657 108.135 108.800 -0.014 0.000 2.818 242 G HA2 0.387 4.347 3.960 -0.000 0.000 0.109 242 G HA3 0.387 4.347 3.960 -0.000 0.000 0.109 242 G C -1.459 173.490 174.900 0.082 0.000 1.206 242 G CA -0.285 44.820 45.100 0.008 0.000 1.243 242 G HN 0.115 nan 8.290 nan 0.000 0.609 243 F N -0.223 119.702 119.950 -0.041 0.000 2.629 243 F HA 0.911 5.438 4.527 -0.000 0.000 0.316 243 F C -0.790 174.921 175.800 -0.148 0.000 1.081 243 F CA -1.261 56.686 58.000 -0.089 0.000 0.954 243 F CB 2.320 41.253 39.000 -0.111 0.000 1.337 243 F HN 0.546 nan 8.300 nan 0.000 0.474 244 E N 2.068 122.230 120.200 -0.062 0.000 2.224 244 E HA 0.481 4.831 4.350 -0.000 0.000 0.265 244 E C -1.583 174.786 176.600 -0.385 0.000 0.878 244 E CA -0.776 55.468 56.400 -0.259 0.000 0.759 244 E CB 1.808 31.312 29.700 -0.327 0.000 1.164 244 E HN 0.769 nan 8.360 nan 0.000 0.414 245 I N 6.075 126.505 120.570 -0.233 0.000 2.322 245 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 245 I C 0.347 176.268 176.117 -0.326 0.000 1.060 245 I CA -0.299 60.804 61.300 -0.327 0.000 1.309 245 I CB 0.298 38.088 38.000 -0.350 0.000 1.415 245 I HN 0.703 nan 8.210 nan 0.000 0.492 246 F N 2.517 122.376 119.950 -0.152 0.000 2.259 246 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 246 F C 2.454 178.200 175.800 -0.091 0.000 1.088 246 F CA 0.784 58.694 58.000 -0.150 0.000 1.358 246 F CB -0.542 38.315 39.000 -0.238 0.000 1.040 246 F HN 0.460 nan 8.300 nan 0.000 0.505 247 T N -1.526 113.096 114.554 0.113 0.000 3.273 247 T HA 0.274 4.624 4.350 -0.000 0.000 0.254 247 T C 0.471 175.257 174.700 0.143 0.000 1.002 247 T CA -0.154 62.042 62.100 0.159 0.000 0.913 247 T CB -0.665 68.370 68.868 0.278 0.000 1.056 247 T HN -0.080 nan 8.240 nan 0.000 0.576 248 L N 0.000 121.221 121.223 -0.004 0.000 2.949 248 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 248 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 248 L CB 0.000 42.010 42.059 -0.083 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502