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 3ina_1_A DATA FIRST_RESID 9 DATA SEQUENCE TQTLMPLTER VNVQADSARI NQIIDGCWVA VGTNKPHAIQ RDFTNLFDGK DATA SEQUENCE PSYRFELKTE DNTLEGYAKG ETKGRAEFSY CYATSDDFKG LPADVYQKAQ DATA SEQUENCE ITKTVYHHGK GACPQGSSRD YEFSVYIPSS LDSNVSTIFA QWAGMPDRTL DATA SEQUENCE VQTPQGEVKK LTVDEFVELE KTTFFKKNAG HEKVVRLDKQ GNPMKDKNGK DATA SEQUENCE PVYKAGKLNG WLVEQGGYPP LAFGFSGGLF YIKANSDRKW LTDKDDRCNA DATA SEQUENCE NPGKTPVMKP LTSEYKASTI AYKLPFADFP KDCWITFRVH IDWTVYGKEA DATA SEQUENCE ETIVKPGMLD VRMDYQEQGK KVSKHIVNNE KILIGRNDED GYYFKFGIYR DATA SEQUENCE VGDSTVPVCY NLAGYSERLE 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.631 174.700 -0.116 0.000 1.109 9 T CA 0.000 62.049 62.100 -0.086 0.000 1.349 9 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 10 Q N 1.273 120.941 119.800 -0.220 0.000 2.271 10 Q HA 0.526 4.863 4.340 -0.005 0.000 0.273 10 Q C 0.786 176.658 176.000 -0.214 0.000 1.051 10 Q CA 0.817 56.443 55.803 -0.295 0.000 0.901 10 Q CB 0.749 29.112 28.738 -0.625 0.000 1.174 10 Q HN 0.832 nan 8.270 nan 0.000 0.385 11 T N 3.061 117.603 114.554 -0.019 0.000 3.146 11 T HA 0.318 4.665 4.350 -0.005 0.000 0.235 11 T C -0.121 174.736 174.700 0.261 0.000 0.985 11 T CA 0.082 62.246 62.100 0.107 0.000 1.265 11 T CB 0.302 69.210 68.868 0.067 0.000 0.946 11 T HN 0.447 nan 8.240 nan 0.000 0.418 12 L N 1.449 122.788 121.223 0.192 0.000 2.365 12 L HA 0.625 4.962 4.340 -0.005 0.000 0.273 12 L C -0.820 176.173 176.870 0.206 0.000 1.000 12 L CA -0.583 54.382 54.840 0.207 0.000 0.819 12 L CB 2.144 44.272 42.059 0.115 0.000 1.284 12 L HN 0.235 nan 8.230 nan 0.000 0.418 13 M N 4.996 124.747 119.600 0.253 0.000 2.046 13 M HA 0.455 4.932 4.480 -0.005 0.000 0.309 13 M C -2.629 173.753 176.300 0.137 0.000 0.935 13 M CA -1.591 53.839 55.300 0.217 0.000 0.915 13 M CB 2.140 34.952 32.600 0.353 0.000 1.474 13 M HN 0.167 nan 8.290 nan 0.000 0.415 14 P HA 0.097 nan 4.420 nan 0.000 0.265 14 P C -1.290 176.049 177.300 0.065 0.000 1.193 14 P CA 0.209 63.344 63.100 0.059 0.000 0.765 14 P CB 0.402 32.130 31.700 0.046 0.000 0.823 15 L N 3.099 124.354 121.223 0.053 0.000 2.356 15 L HA 0.268 4.605 4.340 -0.005 0.000 0.264 15 L C 1.314 178.212 176.870 0.046 0.000 1.029 15 L CA -0.182 54.699 54.840 0.069 0.000 0.897 15 L CB 0.767 42.899 42.059 0.121 0.000 1.256 15 L HN 0.404 nan 8.230 nan 0.000 0.444 16 T N -3.244 111.328 114.554 0.030 0.000 3.065 16 T HA 0.136 4.483 4.350 -0.005 0.000 0.252 16 T C 0.727 175.435 174.700 0.013 0.000 1.099 16 T CA -0.266 61.844 62.100 0.016 0.000 1.063 16 T CB 0.175 69.048 68.868 0.009 0.000 0.948 16 T HN 0.232 nan 8.240 nan 0.000 0.506 17 E N 2.292 122.497 120.200 0.009 0.000 2.414 17 E HA 0.279 4.626 4.350 -0.005 0.000 0.263 17 E C 0.018 176.612 176.600 -0.008 0.000 1.000 17 E CA 0.202 56.598 56.400 -0.007 0.000 0.914 17 E CB 0.580 30.266 29.700 -0.023 0.000 0.948 17 E HN 0.343 nan 8.360 nan 0.000 0.444 18 R N 1.024 121.517 120.500 -0.010 0.000 2.744 18 R HA 0.570 4.907 4.340 -0.005 0.000 0.279 18 R C -0.834 175.453 176.300 -0.021 0.000 0.977 18 R CA -0.988 55.109 56.100 -0.005 0.000 0.906 18 R CB 1.805 32.113 30.300 0.012 0.000 1.197 18 R HN 0.192 nan 8.270 nan 0.000 0.463 19 V N 2.088 121.986 119.914 -0.027 0.000 2.656 19 V HA 0.301 4.418 4.120 -0.005 0.000 0.307 19 V C -0.029 176.051 176.094 -0.023 0.000 1.051 19 V CA -1.043 61.238 62.300 -0.032 0.000 0.893 19 V CB 2.231 34.016 31.823 -0.063 0.000 0.999 19 V HN 0.593 nan 8.190 nan 0.000 0.426 20 N N 3.328 122.011 118.700 -0.028 0.000 2.602 20 N HA 0.083 4.820 4.740 -0.005 0.000 0.238 20 N C 1.004 176.464 175.510 -0.083 0.000 1.084 20 N CA -0.042 52.976 53.050 -0.054 0.000 0.952 20 N CB 1.615 40.071 38.487 -0.051 0.000 1.244 20 N HN 0.655 nan 8.380 nan 0.000 0.512 21 V N 2.184 122.029 119.914 -0.114 0.000 2.594 21 V HA -0.205 3.912 4.120 -0.005 0.000 0.253 21 V C 1.510 177.370 176.094 -0.390 0.000 1.069 21 V CA 1.423 63.628 62.300 -0.158 0.000 1.082 21 V CB -0.497 31.253 31.823 -0.122 0.000 0.680 21 V HN 0.414 nan 8.190 nan 0.000 0.469 22 Q N 1.340 120.826 119.800 -0.522 0.000 2.187 22 Q HA 0.355 4.692 4.340 -0.005 0.000 0.199 22 Q C 2.074 177.924 176.000 -0.251 0.000 0.957 22 Q CA 1.744 57.193 55.803 -0.590 0.000 0.857 22 Q CB -0.342 28.102 28.738 -0.491 0.000 0.929 22 Q HN 0.766 nan 8.270 nan 0.000 0.453 23 A N -0.598 122.114 122.820 -0.179 0.000 2.469 23 A HA 0.194 4.511 4.320 -0.005 0.000 0.245 23 A C -0.392 177.120 177.584 -0.120 0.000 1.221 23 A CA -0.173 51.776 52.037 -0.147 0.000 0.946 23 A CB 0.657 19.581 19.000 -0.127 0.000 1.049 23 A HN 0.059 nan 8.150 nan 0.000 0.529 24 D N 0.011 120.391 120.400 -0.032 0.000 2.753 24 D HA 0.319 4.956 4.640 -0.005 0.000 0.224 24 D C -0.777 175.623 176.300 0.167 0.000 1.213 24 D CA -0.108 53.941 54.000 0.082 0.000 0.833 24 D CB 2.031 42.861 40.800 0.049 0.000 1.607 24 D HN 0.197 nan 8.370 nan 0.000 0.463 25 S N -0.291 115.560 115.700 0.251 0.000 2.584 25 S HA 0.647 5.114 4.470 -0.005 0.000 0.273 25 S C 0.174 174.833 174.600 0.097 0.000 1.311 25 S CA -0.817 57.496 58.200 0.189 0.000 1.034 25 S CB 1.597 64.826 63.200 0.048 0.000 0.939 25 S HN 0.538 nan 8.310 nan 0.000 0.513 26 A N 2.983 125.870 122.820 0.111 0.000 2.401 26 A HA 0.461 4.778 4.320 -0.005 0.000 0.259 26 A C 0.582 178.170 177.584 0.007 0.000 1.103 26 A CA -0.760 51.289 52.037 0.020 0.000 0.789 26 A CB 0.115 19.076 19.000 -0.066 0.000 1.035 26 A HN 0.875 nan 8.150 nan 0.000 0.491 27 R N 1.479 121.965 120.500 -0.023 0.000 2.560 27 R HA 0.227 4.564 4.340 -0.005 0.000 0.270 27 R C 0.994 177.279 176.300 -0.025 0.000 1.074 27 R CA -0.692 55.395 56.100 -0.021 0.000 1.140 27 R CB 0.527 30.813 30.300 -0.024 0.000 1.073 27 R HN 0.754 nan 8.270 nan 0.000 0.527 28 I N 2.424 122.986 120.570 -0.013 0.000 2.248 28 I HA -0.326 3.841 4.170 -0.005 0.000 0.248 28 I C 1.804 177.911 176.117 -0.016 0.000 1.107 28 I CA 1.735 63.030 61.300 -0.008 0.000 1.373 28 I CB -0.371 37.630 38.000 0.001 0.000 1.055 28 I HN 0.690 nan 8.210 nan 0.000 0.418 29 N N 0.188 118.878 118.700 -0.017 0.000 2.521 29 N HA -0.158 4.579 4.740 -0.005 0.000 0.188 29 N C 1.348 176.841 175.510 -0.029 0.000 1.146 29 N CA 0.829 53.871 53.050 -0.013 0.000 0.893 29 N CB -0.307 38.176 38.487 -0.006 0.000 0.975 29 N HN 0.611 nan 8.380 nan 0.000 0.451 30 Q N -0.053 119.714 119.800 -0.056 0.000 2.352 30 Q HA 0.341 4.678 4.340 -0.005 0.000 0.212 30 Q C 0.146 176.055 176.000 -0.153 0.000 0.888 30 Q CA -0.092 55.657 55.803 -0.089 0.000 0.934 30 Q CB 1.000 29.681 28.738 -0.095 0.000 1.093 30 Q HN 0.373 nan 8.270 nan 0.000 0.523 31 I N 1.890 122.371 120.570 -0.148 0.000 2.471 31 I HA 0.102 4.269 4.170 -0.005 0.000 0.286 31 I C -0.163 175.890 176.117 -0.106 0.000 1.079 31 I CA -0.133 61.049 61.300 -0.197 0.000 1.398 31 I CB 0.698 38.624 38.000 -0.123 0.000 1.403 31 I HN 0.017 nan 8.210 nan 0.000 0.530 32 I N 6.137 126.628 120.570 -0.132 0.000 2.336 32 I HA 0.157 4.324 4.170 -0.005 0.000 0.292 32 I C 0.092 176.286 176.117 0.128 0.000 0.991 32 I CA -0.261 61.016 61.300 -0.038 0.000 1.227 32 I CB 0.925 38.781 38.000 -0.240 0.000 1.366 32 I HN 0.612 nan 8.210 nan 0.000 0.466 33 D N 5.089 125.601 120.400 0.187 0.000 2.882 33 D HA -0.215 4.422 4.640 -0.005 0.000 0.229 33 D C 1.229 177.635 176.300 0.177 0.000 1.167 33 D CA 1.641 55.789 54.000 0.247 0.000 0.759 33 D CB -1.112 39.954 40.800 0.443 0.000 1.088 33 D HN 1.120 nan 8.370 nan 0.000 0.425 34 G N -0.981 107.882 108.800 0.105 0.000 2.175 34 G HA2 -0.407 3.550 3.960 -0.005 0.000 0.265 34 G HA3 -0.407 3.550 3.960 -0.005 0.000 0.265 34 G C 1.071 175.995 174.900 0.040 0.000 0.979 34 G CA 1.010 46.151 45.100 0.068 0.000 0.663 34 G HN 1.256 nan 8.290 nan 0.000 0.533 35 C N -4.530 114.776 119.300 0.010 0.000 4.095 35 C HA 0.670 5.127 4.460 -0.005 0.000 0.327 35 C C 0.412 175.262 174.990 -0.234 0.000 1.811 35 C CA -0.907 58.010 59.018 -0.169 0.000 1.785 35 C CB -0.887 26.693 27.740 -0.266 0.000 3.120 35 C HN 0.516 nan 8.230 nan 0.000 0.621 36 W N 0.969 122.237 121.300 -0.053 0.000 2.975 36 W HA 0.734 5.390 4.660 -0.006 0.000 0.342 36 W C -0.474 175.670 176.519 -0.624 0.000 1.168 36 W CA -0.803 56.379 57.345 -0.272 0.000 1.141 36 W CB 1.711 30.800 29.460 -0.618 0.000 1.445 36 W HN 0.158 nan 8.180 nan 0.000 0.560 37 V N -0.682 119.048 119.914 -0.306 0.000 2.925 37 V HA 0.947 5.064 4.120 -0.005 0.000 0.311 37 V C -0.616 175.361 176.094 -0.195 0.000 1.104 37 V CA -1.422 60.634 62.300 -0.407 0.000 0.954 37 V CB 0.932 32.438 31.823 -0.529 0.000 1.022 37 V HN 0.808 nan 8.190 nan 0.000 0.427 38 A N 2.753 125.503 122.820 -0.116 0.000 2.312 38 A HA 0.990 5.307 4.320 -0.005 0.000 0.328 38 A C -0.125 177.521 177.584 0.105 0.000 1.158 38 A CA -0.152 51.960 52.037 0.126 0.000 0.821 38 A CB 1.535 20.659 19.000 0.207 0.000 1.170 38 A HN 2.334 nan 8.150 nan 0.000 0.490 39 V N -0.986 119.021 119.914 0.156 0.000 2.962 39 V HA 1.009 5.126 4.120 -0.005 0.000 0.313 39 V C 0.280 176.433 176.094 0.098 0.000 1.099 39 V CA 0.085 62.442 62.300 0.094 0.000 0.971 39 V CB 0.864 32.734 31.823 0.079 0.000 1.028 39 V HN 2.778 nan 8.190 nan 0.000 0.430 40 G N 1.010 109.850 108.800 0.067 0.000 2.549 40 G HA2 0.134 4.091 3.960 -0.005 0.000 0.404 40 G HA3 0.134 4.091 3.960 -0.005 0.000 0.404 40 G C -0.097 174.836 174.900 0.055 0.000 1.292 40 G CA -0.067 45.075 45.100 0.070 0.000 0.935 40 G HN 1.936 nan 8.290 nan 0.000 0.512 41 T N 0.151 114.735 114.554 0.050 0.000 2.933 41 T HA 0.283 4.630 4.350 -0.005 0.000 0.306 41 T C 1.678 176.377 174.700 -0.001 0.000 1.045 41 T CA 1.107 63.220 62.100 0.022 0.000 1.143 41 T CB -0.003 68.873 68.868 0.014 0.000 1.003 41 T HN 1.408 nan 8.240 nan 0.000 0.540 42 N N 2.894 121.587 118.700 -0.012 0.000 2.313 42 N HA 0.046 4.783 4.740 -0.005 0.000 0.207 42 N C -0.217 175.257 175.510 -0.061 0.000 1.141 42 N CA -0.276 52.761 53.050 -0.022 0.000 0.830 42 N CB 0.048 38.532 38.487 -0.005 0.000 1.008 42 N HN 0.362 nan 8.380 nan 0.000 0.481 43 K N 1.532 121.859 120.400 -0.122 0.000 2.524 43 K HA 0.031 4.348 4.320 -0.005 0.000 0.279 43 K C -1.441 175.024 176.600 -0.225 0.000 0.993 43 K CA -1.196 54.967 56.287 -0.207 0.000 1.030 43 K CB 0.317 32.548 32.500 -0.448 0.000 0.891 43 K HN 0.034 nan 8.250 nan 0.000 0.488 44 P HA -0.182 nan 4.420 nan 0.000 0.216 44 P C 0.974 178.252 177.300 -0.037 0.000 1.150 44 P CA 1.445 64.525 63.100 -0.034 0.000 0.843 44 P CB -0.038 31.684 31.700 0.036 0.000 0.787 45 H N -1.821 117.254 119.070 0.008 0.000 2.551 45 H HA 0.311 4.864 4.556 -0.005 0.000 0.266 45 H C 1.579 176.899 175.328 -0.013 0.000 0.977 45 H CA 0.783 56.830 56.048 -0.002 0.000 1.163 45 H CB -0.503 29.261 29.762 0.002 0.000 1.381 45 H HN 0.001 nan 8.280 nan 0.000 0.581 46 A N 2.049 124.656 122.820 -0.354 0.000 1.877 46 A HA 0.094 4.411 4.320 -0.005 0.000 0.216 46 A C 1.302 178.822 177.584 -0.107 0.000 1.186 46 A CA 1.031 52.963 52.037 -0.175 0.000 0.620 46 A CB -0.133 18.767 19.000 -0.166 0.000 0.822 46 A HN 0.377 nan 8.150 nan 0.000 0.443 47 I N -0.841 119.632 120.570 -0.160 0.000 2.571 47 I HA 0.334 4.501 4.170 -0.005 0.000 0.289 47 I C -1.338 174.667 176.117 -0.187 0.000 1.115 47 I CA -0.396 60.702 61.300 -0.337 0.000 1.045 47 I CB 2.065 39.872 38.000 -0.322 0.000 1.238 47 I HN 0.270 nan 8.210 nan 0.000 0.424 48 Q N 4.575 124.254 119.800 -0.201 0.000 2.345 48 Q HA 0.484 4.820 4.340 -0.005 0.000 0.275 48 Q C -0.903 175.086 176.000 -0.018 0.000 1.063 48 Q CA -1.021 54.754 55.803 -0.046 0.000 0.819 48 Q CB 3.443 32.181 28.738 0.001 0.000 1.356 48 Q HN 0.496 nan 8.270 nan 0.000 0.418 49 R N 1.504 122.031 120.500 0.046 0.000 2.389 49 R HA 0.083 4.420 4.340 -0.005 0.000 0.295 49 R C -0.941 175.277 176.300 -0.137 0.000 1.075 49 R CA 0.055 56.126 56.100 -0.049 0.000 1.005 49 R CB 0.544 30.791 30.300 -0.088 0.000 0.987 49 R HN 0.499 nan 8.270 nan 0.000 0.452 50 D N 4.928 125.197 120.400 -0.218 0.000 2.460 50 D HA 0.101 4.738 4.640 -0.005 0.000 0.232 50 D C -0.093 176.106 176.300 -0.169 0.000 1.079 50 D CA -0.499 53.439 54.000 -0.103 0.000 0.864 50 D CB 0.441 41.219 40.800 -0.037 0.000 1.048 50 D HN 0.509 nan 8.370 nan 0.000 0.523 51 F N 0.909 120.870 119.950 0.019 0.000 2.661 51 F HA -0.017 4.507 4.527 -0.004 0.000 0.298 51 F C 2.575 178.385 175.800 0.017 0.000 1.137 51 F CA 0.691 58.702 58.000 0.018 0.000 1.454 51 F CB -0.029 38.983 39.000 0.020 0.000 1.103 51 F HN 0.366 nan 8.300 nan 0.000 0.577 52 T N -3.321 111.332 114.554 0.165 0.000 3.081 52 T HA 0.024 4.371 4.350 -0.005 0.000 0.255 52 T C 0.711 175.446 174.700 0.058 0.000 1.113 52 T CA 0.275 62.436 62.100 0.101 0.000 1.082 52 T CB -0.219 68.695 68.868 0.076 0.000 0.939 52 T HN 0.040 nan 8.240 nan 0.000 0.506 53 N N 1.261 119.988 118.700 0.045 0.000 2.716 53 N HA 0.339 5.076 4.740 -0.005 0.000 0.253 53 N C -1.137 174.444 175.510 0.118 0.000 1.170 53 N CA -0.533 52.551 53.050 0.056 0.000 0.807 53 N CB 0.522 38.978 38.487 -0.052 0.000 1.183 53 N HN 0.357 nan 8.380 nan 0.000 0.524 54 L N 1.762 123.035 121.223 0.084 0.000 2.395 54 L HA 0.485 4.822 4.340 -0.005 0.000 0.269 54 L C -0.253 176.575 176.870 -0.071 0.000 1.133 54 L CA -0.644 54.195 54.840 -0.002 0.000 0.812 54 L CB 0.606 42.651 42.059 -0.022 0.000 1.125 54 L HN 0.331 nan 8.230 nan 0.000 0.452 55 F N 2.230 121.943 119.950 -0.395 0.000 2.507 55 F HA 0.309 4.833 4.527 -0.006 0.000 0.328 55 F C -0.166 175.416 175.800 -0.363 0.000 1.136 55 F CA -0.828 56.761 58.000 -0.684 0.000 0.930 55 F CB 0.863 39.110 39.000 -1.255 0.000 1.166 55 F HN 0.543 nan 8.300 nan 0.000 0.436 56 D N 4.584 124.343 120.400 -1.068 0.000 2.689 56 D HA -0.151 4.486 4.640 -0.005 0.000 0.237 56 D C 1.155 177.266 176.300 -0.316 0.000 1.148 56 D CA 1.864 55.450 54.000 -0.690 0.000 0.656 56 D CB -1.100 39.256 40.800 -0.741 0.000 1.050 56 D HN 1.305 nan 8.370 nan 0.000 0.426 57 G N -0.505 108.153 108.800 -0.237 0.000 2.168 57 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.257 57 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.257 57 G C 0.315 175.169 174.900 -0.076 0.000 0.997 57 G CA 0.907 45.935 45.100 -0.120 0.000 0.708 57 G HN 0.661 nan 8.290 nan 0.000 0.520 58 K N 0.050 120.391 120.400 -0.098 0.000 2.422 58 K HA 0.577 4.894 4.320 -0.005 0.000 0.251 58 K C -2.810 173.713 176.600 -0.129 0.000 0.933 58 K CA -2.453 53.792 56.287 -0.070 0.000 0.798 58 K CB 2.284 34.767 32.500 -0.027 0.000 1.238 58 K HN -0.098 nan 8.250 nan 0.000 0.428 59 P HA -0.036 nan 4.420 nan 0.000 0.265 59 P C -0.826 176.249 177.300 -0.376 0.000 1.193 59 P CA 0.017 62.918 63.100 -0.331 0.000 0.765 59 P CB 0.884 32.158 31.700 -0.711 0.000 0.823 60 S N 2.574 118.102 115.700 -0.287 0.000 2.671 60 S HA 0.439 4.906 4.470 -0.005 0.000 0.272 60 S C -0.758 173.595 174.600 -0.411 0.000 1.174 60 S CA -0.453 57.547 58.200 -0.333 0.000 1.004 60 S CB 0.258 63.520 63.200 0.104 0.000 1.077 60 S HN 0.315 nan 8.310 nan 0.000 0.553 61 Y N -0.140 120.196 120.300 0.060 0.000 2.334 61 Y HA 0.510 5.057 4.550 -0.006 0.000 0.336 61 Y C 0.542 176.338 175.900 -0.173 0.000 0.960 61 Y CA -0.886 57.121 58.100 -0.155 0.000 1.164 61 Y CB 1.099 39.380 38.460 -0.297 0.000 1.155 61 Y HN 0.597 nan 8.280 nan 0.000 0.478 62 R N 3.961 124.390 120.500 -0.118 0.000 2.229 62 R HA 0.466 4.803 4.340 -0.005 0.000 0.328 62 R C -1.772 174.384 176.300 -0.240 0.000 1.009 62 R CA -0.372 55.691 56.100 -0.062 0.000 0.864 62 R CB 0.394 30.679 30.300 -0.026 0.000 1.085 62 R HN 0.563 nan 8.270 nan 0.000 0.453 63 F N 2.248 122.164 119.950 -0.056 0.000 2.450 63 F HA 0.392 4.916 4.527 -0.004 0.000 0.332 63 F C 0.132 175.840 175.800 -0.153 0.000 1.093 63 F CA -0.479 57.449 58.000 -0.119 0.000 1.003 63 F CB 1.914 40.821 39.000 -0.154 0.000 1.151 63 F HN 0.506 nan 8.300 nan 0.000 0.474 64 E N 3.636 123.887 120.200 0.085 0.000 2.347 64 E HA 0.478 4.825 4.350 -0.005 0.000 0.285 64 E C -2.202 174.477 176.600 0.132 0.000 0.925 64 E CA -0.546 55.891 56.400 0.061 0.000 0.779 64 E CB 1.554 31.313 29.700 0.098 0.000 1.233 64 E HN 0.658 nan 8.360 nan 0.000 0.414 65 L N 4.527 125.797 121.223 0.079 0.000 2.372 65 L HA 0.501 4.838 4.340 -0.005 0.000 0.274 65 L C -0.063 176.858 176.870 0.084 0.000 0.988 65 L CA -0.859 54.048 54.840 0.111 0.000 0.833 65 L CB 1.675 43.774 42.059 0.067 0.000 1.236 65 L HN 0.473 nan 8.230 nan 0.000 0.410 66 K N 0.340 120.812 120.400 0.120 0.000 2.118 66 K HA 0.148 4.465 4.320 -0.005 0.000 0.240 66 K C 1.120 177.739 176.600 0.033 0.000 1.035 66 K CA -0.327 55.977 56.287 0.028 0.000 0.899 66 K CB 1.042 33.518 32.500 -0.040 0.000 1.085 66 K HN 0.469 nan 8.250 nan 0.000 0.498 67 T N 1.070 115.628 114.554 0.007 0.000 2.760 67 T HA -0.152 4.195 4.350 -0.005 0.000 0.269 67 T C 1.105 175.818 174.700 0.021 0.000 1.047 67 T CA 1.821 63.926 62.100 0.009 0.000 1.139 67 T CB -0.126 68.740 68.868 -0.003 0.000 0.855 67 T HN 0.655 nan 8.240 nan 0.000 0.471 68 E N -0.060 120.158 120.200 0.031 0.000 2.451 68 E HA 0.098 4.445 4.350 -0.005 0.000 0.194 68 E C 0.216 176.849 176.600 0.056 0.000 1.027 68 E CA -0.041 56.382 56.400 0.038 0.000 0.914 68 E CB -0.007 29.712 29.700 0.032 0.000 1.054 68 E HN 0.435 nan 8.360 nan 0.000 0.461 69 D N 1.029 121.471 120.400 0.071 0.000 2.328 69 D HA 0.045 4.682 4.640 -0.005 0.000 0.226 69 D C -0.329 176.010 176.300 0.066 0.000 1.066 69 D CA 0.025 54.075 54.000 0.083 0.000 0.861 69 D CB -0.090 40.781 40.800 0.118 0.000 0.912 69 D HN 0.061 nan 8.370 nan 0.000 0.521 70 N N 0.039 118.772 118.700 0.055 0.000 2.497 70 N HA 0.069 4.806 4.740 -0.005 0.000 0.271 70 N C 1.090 176.633 175.510 0.054 0.000 1.142 70 N CA 0.354 53.437 53.050 0.055 0.000 0.965 70 N CB 1.161 39.674 38.487 0.042 0.000 1.077 70 N HN 0.011 nan 8.380 nan 0.000 0.462 71 T N -1.615 112.976 114.554 0.062 0.000 3.087 71 T HA 0.320 4.667 4.350 -0.005 0.000 0.283 71 T C 0.035 174.772 174.700 0.062 0.000 0.956 71 T CA -0.146 61.988 62.100 0.056 0.000 0.894 71 T CB 0.131 69.031 68.868 0.053 0.000 1.160 71 T HN 0.051 nan 8.240 nan 0.000 0.532 72 L N 1.397 122.666 121.223 0.076 0.000 2.303 72 L HA 0.658 4.995 4.340 -0.005 0.000 0.266 72 L C -0.168 176.748 176.870 0.077 0.000 1.011 72 L CA -1.014 53.878 54.840 0.086 0.000 0.818 72 L CB 1.785 43.920 42.059 0.127 0.000 1.326 72 L HN 0.193 nan 8.230 nan 0.000 0.435 73 E N -0.245 120.001 120.200 0.076 0.000 2.204 73 E HA 0.574 4.921 4.350 -0.005 0.000 0.276 73 E C -0.191 176.461 176.600 0.087 0.000 0.974 73 E CA -0.605 55.834 56.400 0.065 0.000 0.815 73 E CB 1.603 31.331 29.700 0.046 0.000 1.119 73 E HN 0.747 nan 8.360 nan 0.000 0.393 74 G N 0.572 109.423 108.800 0.084 0.000 2.563 74 G HA2 -0.035 3.922 3.960 -0.005 0.000 0.283 74 G HA3 -0.035 3.922 3.960 -0.005 0.000 0.283 74 G C 0.027 175.013 174.900 0.142 0.000 1.309 74 G CA -0.148 45.025 45.100 0.122 0.000 1.022 74 G HN 0.673 nan 8.290 nan 0.000 0.501 75 Y N 0.205 120.542 120.300 0.062 0.000 2.263 75 Y HA 0.256 4.804 4.550 -0.004 0.000 0.292 75 Y C 2.021 177.950 175.900 0.048 0.000 1.130 75 Y CA 1.098 59.231 58.100 0.055 0.000 1.179 75 Y CB 0.026 38.520 38.460 0.057 0.000 0.998 75 Y HN 0.478 nan 8.280 nan 0.000 0.532 76 A N 1.512 124.430 122.820 0.164 0.000 2.331 76 A HA 0.211 4.528 4.320 -0.005 0.000 0.283 76 A C -0.171 177.434 177.584 0.035 0.000 1.142 76 A CA -0.714 51.377 52.037 0.090 0.000 0.812 76 A CB 0.237 19.300 19.000 0.105 0.000 1.074 76 A HN 0.117 nan 8.150 nan 0.000 0.497 77 K N 1.064 121.470 120.400 0.010 0.000 2.524 77 K HA 0.169 4.486 4.320 -0.005 0.000 0.279 77 K C 1.355 177.965 176.600 0.016 0.000 0.993 77 K CA 1.681 57.971 56.287 0.004 0.000 1.030 77 K CB 0.081 32.581 32.500 0.001 0.000 0.891 77 K HN 1.674 nan 8.250 nan 0.000 0.488 78 G N 3.498 112.306 108.800 0.015 0.000 2.363 78 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.238 78 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.238 78 G C 0.022 174.935 174.900 0.023 0.000 1.062 78 G CA 0.357 45.467 45.100 0.017 0.000 0.629 78 G HN 0.672 nan 8.290 nan 0.000 0.514 79 E N 1.757 121.975 120.200 0.030 0.000 2.415 79 E HA 0.454 4.801 4.350 -0.005 0.000 0.262 79 E C 0.756 177.379 176.600 0.037 0.000 1.038 79 E CA 0.891 57.312 56.400 0.035 0.000 0.921 79 E CB 0.619 30.349 29.700 0.049 0.000 0.950 79 E HN 0.578 nan 8.360 nan 0.000 0.438 80 T N -0.284 114.289 114.554 0.032 0.000 2.887 80 T HA 0.683 5.030 4.350 -0.005 0.000 0.292 80 T C -0.756 173.961 174.700 0.029 0.000 1.087 80 T CA -1.121 61.001 62.100 0.037 0.000 1.009 80 T CB 1.997 70.885 68.868 0.032 0.000 1.203 80 T HN 0.557 nan 8.240 nan 0.000 0.518 81 K N -0.557 119.868 120.400 0.041 0.000 2.548 81 K HA 0.754 5.071 4.320 -0.005 0.000 0.282 81 K C -0.824 175.817 176.600 0.069 0.000 1.006 81 K CA -1.342 54.959 56.287 0.023 0.000 0.892 81 K CB 1.582 34.080 32.500 -0.002 0.000 1.499 81 K HN 0.970 nan 8.250 nan 0.000 0.433 82 G N 0.514 109.359 108.800 0.074 0.000 2.519 82 G HA2 0.655 4.612 3.960 -0.005 0.000 0.307 82 G HA3 0.655 4.612 3.960 -0.005 0.000 0.307 82 G C -1.604 173.421 174.900 0.208 0.000 1.266 82 G CA -0.873 44.298 45.100 0.118 0.000 0.970 82 G HN 0.535 nan 8.290 nan 0.000 0.481 83 R N 0.078 120.688 120.500 0.183 0.000 2.564 83 R HA 0.633 4.970 4.340 -0.005 0.000 0.284 83 R C -1.599 174.781 176.300 0.133 0.000 1.031 83 R CA -0.676 55.541 56.100 0.194 0.000 0.904 83 R CB 1.968 32.370 30.300 0.169 0.000 1.199 83 R HN 0.919 nan 8.270 nan 0.000 0.443 84 A N 4.201 127.103 122.820 0.138 0.000 2.741 84 A HA 0.400 4.717 4.320 -0.005 0.000 0.298 84 A C -1.304 176.396 177.584 0.192 0.000 1.153 84 A CA -0.634 51.513 52.037 0.184 0.000 0.816 84 A CB 0.899 20.028 19.000 0.214 0.000 1.396 84 A HN 0.798 nan 8.150 nan 0.000 0.407 85 E N 0.664 120.975 120.200 0.186 0.000 2.445 85 E HA 0.686 5.033 4.350 -0.005 0.000 0.273 85 E C -1.555 175.265 176.600 0.367 0.000 0.961 85 E CA -0.814 55.651 56.400 0.109 0.000 0.807 85 E CB 1.757 31.439 29.700 -0.030 0.000 1.362 85 E HN 0.389 nan 8.360 nan 0.000 0.453 86 F N 0.930 120.896 119.950 0.027 0.000 2.469 86 F HA 0.441 4.964 4.527 -0.006 0.000 0.332 86 F C 0.260 176.102 175.800 0.070 0.000 1.103 86 F CA -1.162 56.811 58.000 -0.044 0.000 0.979 86 F CB 1.991 40.657 39.000 -0.556 0.000 1.137 86 F HN 0.203 nan 8.300 nan 0.000 0.463 87 S N 2.794 118.761 115.700 0.445 0.000 2.454 87 S HA 0.283 4.750 4.470 -0.005 0.000 0.306 87 S C 0.091 175.090 174.600 0.666 0.000 1.100 87 S CA -0.281 58.217 58.200 0.497 0.000 1.087 87 S CB 0.530 63.968 63.200 0.397 0.000 1.019 87 S HN 0.532 nan 8.310 nan 0.000 0.480 88 Y N 3.415 123.964 120.300 0.415 0.000 2.529 88 Y HA 0.316 4.864 4.550 -0.004 0.000 0.290 88 Y C 0.683 176.625 175.900 0.069 0.000 1.177 88 Y CA -0.342 57.799 58.100 0.069 0.000 1.305 88 Y CB 0.034 38.386 38.460 -0.180 0.000 1.047 88 Y HN 0.708 nan 8.280 nan 0.000 0.522 89 C N 2.286 121.696 119.300 0.184 0.000 2.340 89 C HA 0.663 5.120 4.460 -0.005 0.000 0.323 89 C C -1.418 173.588 174.990 0.028 0.000 1.260 89 C CA -0.497 58.456 59.018 -0.107 0.000 1.464 89 C CB -1.147 26.439 27.740 -0.258 0.000 2.156 89 C HN 0.406 nan 8.230 nan 0.000 0.476 90 Y N 2.949 123.213 120.300 -0.060 0.000 2.662 90 Y HA 0.712 5.259 4.550 -0.005 0.000 0.334 90 Y C -0.617 175.297 175.900 0.022 0.000 1.185 90 Y CA -0.656 57.450 58.100 0.009 0.000 1.074 90 Y CB 0.258 38.711 38.460 -0.013 0.000 1.330 90 Y HN 0.849 nan 8.280 nan 0.000 0.458 91 A N 1.255 124.221 122.820 0.243 0.000 2.294 91 A HA 0.889 5.206 4.320 -0.005 0.000 0.330 91 A C -0.017 177.741 177.584 0.290 0.000 1.133 91 A CA -0.035 52.130 52.037 0.214 0.000 0.836 91 A CB 0.857 20.100 19.000 0.404 0.000 1.190 91 A HN 1.269 nan 8.150 nan 0.000 0.492 92 T N -2.334 112.341 114.554 0.202 0.000 2.910 92 T HA 0.473 4.820 4.350 -0.005 0.000 0.287 92 T C 1.121 175.913 174.700 0.154 0.000 1.050 92 T CA 0.268 62.469 62.100 0.168 0.000 1.011 92 T CB 1.220 70.157 68.868 0.115 0.000 1.195 92 T HN 0.760 nan 8.240 nan 0.000 0.540 93 S N -0.200 115.540 115.700 0.067 0.000 2.382 93 S HA -0.132 4.335 4.470 -0.005 0.000 0.228 93 S C 1.445 176.078 174.600 0.054 0.000 1.027 93 S CA 1.599 59.812 58.200 0.023 0.000 0.991 93 S CB -1.042 62.134 63.200 -0.040 0.000 0.823 93 S HN 0.709 nan 8.310 nan 0.000 0.469 94 D N 1.413 121.830 120.400 0.027 0.000 2.221 94 D HA -0.092 4.545 4.640 -0.005 0.000 0.204 94 D C 1.419 177.702 176.300 -0.028 0.000 0.982 94 D CA 0.922 54.922 54.000 -0.000 0.000 0.857 94 D CB -0.434 40.359 40.800 -0.012 0.000 0.934 94 D HN 0.493 nan 8.370 nan 0.000 0.475 95 D N -0.626 119.748 120.400 -0.043 0.000 2.219 95 D HA -0.093 4.544 4.640 -0.005 0.000 0.205 95 D C 1.305 177.370 176.300 -0.392 0.000 0.970 95 D CA 0.569 54.441 54.000 -0.213 0.000 0.851 95 D CB -0.094 40.542 40.800 -0.272 0.000 0.943 95 D HN 0.311 nan 8.370 nan 0.000 0.488 96 F N 0.498 120.409 119.950 -0.066 0.000 2.678 96 F HA 0.171 4.695 4.527 -0.005 0.000 0.305 96 F C 1.053 176.812 175.800 -0.067 0.000 1.090 96 F CA -0.474 57.478 58.000 -0.081 0.000 1.272 96 F CB 0.259 39.167 39.000 -0.153 0.000 1.060 96 F HN -0.377 nan 8.300 nan 0.000 0.576 97 K N 0.689 121.124 120.400 0.059 0.000 2.472 97 K HA 0.267 4.584 4.320 -0.005 0.000 0.280 97 K C 1.272 177.884 176.600 0.019 0.000 1.028 97 K CA 1.161 57.465 56.287 0.027 0.000 1.045 97 K CB 0.075 32.577 32.500 0.004 0.000 0.902 97 K HN 0.421 nan 8.250 nan 0.000 0.478 98 G N 2.735 111.549 108.800 0.023 0.000 2.217 98 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.246 98 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.246 98 G C -0.384 174.535 174.900 0.031 0.000 0.990 98 G CA 0.055 45.166 45.100 0.019 0.000 0.627 98 G HN 0.437 nan 8.290 nan 0.000 0.522 99 L N 1.491 122.746 121.223 0.053 0.000 2.399 99 L HA 0.651 4.988 4.340 -0.005 0.000 0.265 99 L C -1.616 175.298 176.870 0.074 0.000 1.089 99 L CA -2.049 52.833 54.840 0.071 0.000 0.802 99 L CB 0.141 42.264 42.059 0.108 0.000 1.180 99 L HN -0.101 nan 8.230 nan 0.000 0.454 100 P HA 0.113 nan 4.420 nan 0.000 0.268 100 P C 0.118 177.461 177.300 0.072 0.000 1.205 100 P CA -0.091 63.044 63.100 0.058 0.000 0.771 100 P CB 0.665 32.396 31.700 0.052 0.000 0.858 101 A N 3.349 126.202 122.820 0.054 0.000 1.986 101 A HA -0.241 4.076 4.320 -0.005 0.000 0.220 101 A C 1.785 179.407 177.584 0.063 0.000 1.171 101 A CA 2.097 54.167 52.037 0.056 0.000 0.640 101 A CB -1.076 17.945 19.000 0.036 0.000 0.811 101 A HN 0.719 nan 8.150 nan 0.000 0.451 102 D N -0.089 120.341 120.400 0.050 0.000 2.310 102 D HA -0.074 4.563 4.640 -0.005 0.000 0.212 102 D C 1.656 177.983 176.300 0.045 0.000 0.965 102 D CA 1.273 55.294 54.000 0.036 0.000 0.879 102 D CB -0.620 40.198 40.800 0.029 0.000 0.921 102 D HN 0.265 nan 8.370 nan 0.000 0.510 103 V N 0.304 120.270 119.914 0.087 0.000 2.270 103 V HA -0.255 3.862 4.120 -0.005 0.000 0.245 103 V C 2.369 178.519 176.094 0.093 0.000 1.043 103 V CA 1.630 64.003 62.300 0.121 0.000 1.014 103 V CB -1.007 30.926 31.823 0.183 0.000 0.645 103 V HN 0.167 nan 8.190 nan 0.000 0.447 104 Y N 1.087 121.325 120.300 -0.103 0.000 2.181 104 Y HA -0.252 4.295 4.550 -0.005 0.000 0.288 104 Y C 2.639 178.370 175.900 -0.281 0.000 1.146 104 Y CA 1.854 59.672 58.100 -0.471 0.000 1.164 104 Y CB -0.397 37.598 38.460 -0.775 0.000 0.982 104 Y HN 0.335 nan 8.280 nan 0.000 0.515 105 Q N 0.087 119.761 119.800 -0.209 0.000 2.096 105 Q HA -0.218 4.119 4.340 -0.005 0.000 0.204 105 Q C 2.152 178.029 176.000 -0.205 0.000 0.982 105 Q CA 2.019 57.682 55.803 -0.234 0.000 0.850 105 Q CB -0.202 28.489 28.738 -0.077 0.000 0.901 105 Q HN 0.459 nan 8.270 nan 0.000 0.422 106 K N 0.256 120.590 120.400 -0.110 0.000 2.155 106 K HA -0.041 4.276 4.320 -0.005 0.000 0.203 106 K C 2.068 178.622 176.600 -0.077 0.000 1.052 106 K CA 0.908 57.162 56.287 -0.055 0.000 0.948 106 K CB -0.071 32.431 32.500 0.004 0.000 0.728 106 K HN 0.137 nan 8.250 nan 0.000 0.448 107 A N 1.473 124.223 122.820 -0.115 0.000 1.969 107 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 107 A C 1.997 179.469 177.584 -0.187 0.000 1.169 107 A CA 1.210 53.201 52.037 -0.076 0.000 0.635 107 A CB -0.314 18.691 19.000 0.007 0.000 0.810 107 A HN 0.283 nan 8.150 nan 0.000 0.445 108 Q N -0.550 119.029 119.800 -0.369 0.000 2.079 108 Q HA -0.095 4.242 4.340 -0.005 0.000 0.200 108 Q C 2.028 177.922 176.000 -0.176 0.000 0.974 108 Q CA 1.497 57.095 55.803 -0.342 0.000 0.840 108 Q CB -0.300 28.164 28.738 -0.456 0.000 0.898 108 Q HN 0.746 nan 8.270 nan 0.000 0.430 109 I N 0.726 121.223 120.570 -0.122 0.000 2.252 109 I HA -0.213 3.954 4.170 -0.005 0.000 0.245 109 I C 2.307 178.448 176.117 0.039 0.000 1.102 109 I CA 1.517 62.806 61.300 -0.017 0.000 1.385 109 I CB -0.348 37.664 38.000 0.020 0.000 1.064 109 I HN 0.289 nan 8.210 nan 0.000 0.414 110 T N -2.534 111.993 114.554 -0.044 0.000 3.129 110 T HA 0.072 4.419 4.350 -0.005 0.000 0.251 110 T C 0.797 175.357 174.700 -0.233 0.000 1.117 110 T CA -0.230 61.736 62.100 -0.225 0.000 1.034 110 T CB -0.193 68.513 68.868 -0.270 0.000 0.968 110 T HN 0.253 nan 8.240 nan 0.000 0.526 111 K N 1.384 121.698 120.400 -0.143 0.000 3.150 111 K HA -0.143 4.174 4.320 -0.005 0.000 0.267 111 K C 0.249 176.802 176.600 -0.078 0.000 1.028 111 K CA 0.973 57.178 56.287 -0.137 0.000 0.753 111 K CB -2.376 30.030 32.500 -0.157 0.000 1.288 111 K HN 0.764 nan 8.250 nan 0.000 0.473 112 T N -4.286 110.272 114.554 0.006 0.000 3.252 112 T HA 0.226 4.573 4.350 -0.005 0.000 0.286 112 T C 1.345 176.264 174.700 0.365 0.000 1.013 112 T CA -0.029 62.175 62.100 0.174 0.000 0.914 112 T CB 0.595 69.491 68.868 0.046 0.000 1.131 112 T HN -0.010 nan 8.240 nan 0.000 0.529 113 V N 1.815 121.886 119.914 0.262 0.000 2.282 113 V HA -0.211 3.906 4.120 -0.005 0.000 0.249 113 V C 2.455 178.876 176.094 0.545 0.000 1.057 113 V CA 2.143 64.682 62.300 0.397 0.000 1.032 113 V CB -1.009 30.928 31.823 0.191 0.000 0.645 113 V HN 0.863 nan 8.190 nan 0.000 0.447 114 Y N 0.560 120.949 120.300 0.148 0.000 2.639 114 Y HA -0.087 4.460 4.550 -0.004 0.000 0.297 114 Y C 2.169 178.072 175.900 0.005 0.000 1.151 114 Y CA 0.848 58.974 58.100 0.044 0.000 1.335 114 Y CB -2.045 36.354 38.460 -0.102 0.000 0.994 114 Y HN 0.537 nan 8.280 nan 0.000 0.548 115 H N 0.005 119.138 119.070 0.105 0.000 2.491 115 H HA -0.056 4.497 4.556 -0.006 0.000 0.290 115 H C 1.271 176.442 175.328 -0.262 0.000 1.050 115 H CA 1.798 57.733 56.048 -0.187 0.000 1.309 115 H CB -0.255 29.404 29.762 -0.171 0.000 1.392 115 H HN 0.472 nan 8.280 nan 0.000 0.554 116 H N -0.975 118.044 119.070 -0.085 0.000 2.539 116 H HA 0.228 4.781 4.556 -0.005 0.000 0.269 116 H C 0.799 175.964 175.328 -0.271 0.000 0.980 116 H CA 0.455 56.345 56.048 -0.264 0.000 1.152 116 H CB 0.424 29.935 29.762 -0.418 0.000 1.407 116 H HN 0.391 nan 8.280 nan 0.000 0.564 117 G N 0.981 109.711 108.800 -0.116 0.000 2.552 117 G HA2 0.375 4.332 3.960 -0.005 0.000 0.324 117 G HA3 0.375 4.332 3.960 -0.005 0.000 0.324 117 G C -0.276 174.455 174.900 -0.280 0.000 1.217 117 G CA -0.796 44.194 45.100 -0.185 0.000 0.989 117 G HN 0.112 nan 8.290 nan 0.000 0.490 118 K N -1.800 118.386 120.400 -0.357 0.000 2.118 118 K HA 0.659 4.976 4.320 -0.005 0.000 0.240 118 K C 0.947 177.332 176.600 -0.358 0.000 1.035 118 K CA 0.336 56.420 56.287 -0.339 0.000 0.899 118 K CB 1.037 33.316 32.500 -0.369 0.000 1.085 118 K HN 1.599 nan 8.250 nan 0.000 0.498 119 G N -1.732 106.944 108.800 -0.206 0.000 2.201 119 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.212 119 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.212 119 G C 0.029 175.033 174.900 0.173 0.000 0.994 119 G CA -0.097 44.991 45.100 -0.020 0.000 0.644 119 G HN 0.992 nan 8.290 nan 0.000 0.508 120 A N -0.469 122.381 122.820 0.049 0.000 2.337 120 A HA 0.833 5.150 4.320 -0.005 0.000 0.331 120 A C 0.689 178.333 177.584 0.101 0.000 1.137 120 A CA 0.143 52.239 52.037 0.098 0.000 0.807 120 A CB 1.048 20.005 19.000 -0.071 0.000 1.250 120 A HN 1.893 nan 8.150 nan 0.000 0.468 121 C N 0.042 119.438 119.300 0.161 0.000 2.399 121 C HA 0.906 5.363 4.460 -0.005 0.000 0.348 121 C C -2.720 172.285 174.990 0.025 0.000 1.183 121 C CA -2.114 57.000 59.018 0.160 0.000 2.023 121 C CB 1.020 28.976 27.740 0.359 0.000 2.361 121 C HN 0.607 nan 8.230 nan 0.000 0.521 122 P HA 0.249 nan 4.420 nan 0.000 0.276 122 P C -0.664 176.623 177.300 -0.021 0.000 1.261 122 P CA -0.183 62.903 63.100 -0.023 0.000 0.800 122 P CB 0.391 32.104 31.700 0.021 0.000 1.066 123 Q N 0.447 120.217 119.800 -0.051 0.000 2.349 123 Q HA 0.149 4.485 4.340 -0.005 0.000 0.287 123 Q C 1.394 177.504 176.000 0.183 0.000 1.044 123 Q CA 1.489 57.315 55.803 0.039 0.000 0.918 123 Q CB -0.226 28.544 28.738 0.052 0.000 1.242 123 Q HN 0.877 nan 8.270 nan 0.000 0.405 124 G N 2.100 111.093 108.800 0.321 0.000 2.212 124 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.267 124 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.267 124 G C 0.339 175.419 174.900 0.301 0.000 1.002 124 G CA 0.821 46.106 45.100 0.309 0.000 0.729 124 G HN 0.727 nan 8.290 nan 0.000 0.517 125 S N -1.262 114.673 115.700 0.392 0.000 2.681 125 S HA 0.786 5.253 4.470 -0.005 0.000 0.270 125 S C 0.172 174.982 174.600 0.350 0.000 1.209 125 S CA 0.134 58.532 58.200 0.330 0.000 0.988 125 S CB 2.057 65.433 63.200 0.294 0.000 1.006 125 S HN 0.633 nan 8.310 nan 0.000 0.558 126 S N 1.082 116.905 115.700 0.207 0.000 2.478 126 S HA 0.658 5.125 4.470 -0.005 0.000 0.312 126 S C -0.578 174.070 174.600 0.080 0.000 1.094 126 S CA -0.883 57.371 58.200 0.091 0.000 1.081 126 S CB 0.597 63.886 63.200 0.148 0.000 1.007 126 S HN 0.542 nan 8.310 nan 0.000 0.475 127 R N 1.630 122.090 120.500 -0.066 0.000 2.808 127 R HA 0.524 4.861 4.340 -0.005 0.000 0.272 127 R C -1.705 174.469 176.300 -0.211 0.000 0.995 127 R CA -0.829 55.200 56.100 -0.119 0.000 0.917 127 R CB 1.610 31.839 30.300 -0.117 0.000 1.217 127 R HN 0.475 nan 8.270 nan 0.000 0.471 128 D N 0.789 121.039 120.400 -0.250 0.000 2.362 128 D HA 0.461 5.098 4.640 -0.005 0.000 0.247 128 D C -0.990 175.121 176.300 -0.315 0.000 1.050 128 D CA -0.029 53.919 54.000 -0.088 0.000 0.839 128 D CB 1.135 41.944 40.800 0.015 0.000 1.283 128 D HN 0.210 nan 8.370 nan 0.000 0.477 129 Y N 0.197 120.577 120.300 0.134 0.000 2.512 129 Y HA 0.498 5.044 4.550 -0.008 0.000 0.348 129 Y C 0.073 176.047 175.900 0.122 0.000 0.990 129 Y CA -0.909 57.253 58.100 0.103 0.000 1.033 129 Y CB 2.233 40.943 38.460 0.417 0.000 1.259 129 Y HN 0.172 nan 8.280 nan 0.000 0.461 130 E N 2.798 123.081 120.200 0.139 0.000 2.321 130 E HA 0.616 4.963 4.350 -0.005 0.000 0.278 130 E C -1.973 174.816 176.600 0.315 0.000 0.902 130 E CA -0.700 55.819 56.400 0.198 0.000 0.758 130 E CB 1.958 31.701 29.700 0.072 0.000 1.213 130 E HN 0.481 nan 8.360 nan 0.000 0.426 131 F N -0.041 120.065 119.950 0.260 0.000 2.713 131 F HA 0.710 5.233 4.527 -0.006 0.000 0.311 131 F C -1.564 174.431 175.800 0.325 0.000 1.141 131 F CA -0.766 57.459 58.000 0.375 0.000 0.939 131 F CB 1.421 40.782 39.000 0.603 0.000 1.325 131 F HN 0.171 nan 8.300 nan 0.000 0.453 132 S N 1.128 116.965 115.700 0.227 0.000 2.542 132 S HA 0.822 5.289 4.470 -0.005 0.000 0.293 132 S C -1.500 173.302 174.600 0.336 0.000 1.089 132 S CA -0.795 57.401 58.200 -0.008 0.000 0.961 132 S CB 2.020 64.824 63.200 -0.660 0.000 1.062 132 S HN 0.882 nan 8.310 nan 0.000 0.483 133 V N 2.739 122.836 119.914 0.305 0.000 2.876 133 V HA 0.684 4.801 4.120 -0.005 0.000 0.312 133 V C -2.167 173.860 176.094 -0.111 0.000 1.085 133 V CA -0.645 61.752 62.300 0.160 0.000 0.945 133 V CB 2.093 33.907 31.823 -0.015 0.000 1.017 133 V HN 0.912 nan 8.190 nan 0.000 0.428 134 Y N 6.373 126.318 120.300 -0.592 0.000 2.332 134 Y HA 0.641 5.188 4.550 -0.005 0.000 0.326 134 Y C -0.674 174.982 175.900 -0.407 0.000 0.978 134 Y CA -0.940 56.660 58.100 -0.833 0.000 1.205 134 Y CB 1.420 38.868 38.460 -1.686 0.000 1.131 134 Y HN 0.493 nan 8.280 nan 0.000 0.462 135 I N 9.306 129.598 120.570 -0.463 0.000 2.330 135 I HA 0.288 4.455 4.170 -0.005 0.000 0.286 135 I C -2.365 173.560 176.117 -0.320 0.000 1.025 135 I CA -2.644 58.502 61.300 -0.257 0.000 1.197 135 I CB 0.950 38.816 38.000 -0.224 0.000 1.358 135 I HN 0.464 nan 8.210 nan 0.000 0.467 136 P HA 0.164 nan 4.420 nan 0.000 0.274 136 P C 0.610 177.870 177.300 -0.066 0.000 1.237 136 P CA -0.237 62.816 63.100 -0.079 0.000 0.793 136 P CB 1.138 32.881 31.700 0.071 0.000 0.977 137 S N 0.730 116.395 115.700 -0.058 0.000 2.469 137 S HA -0.116 4.351 4.470 -0.005 0.000 0.238 137 S C 1.809 176.416 174.600 0.012 0.000 0.998 137 S CA 1.679 59.863 58.200 -0.027 0.000 0.957 137 S CB -0.767 62.419 63.200 -0.024 0.000 0.764 137 S HN 0.702 nan 8.310 nan 0.000 0.514 138 S N 0.684 116.392 115.700 0.013 0.000 2.515 138 S HA 0.091 4.558 4.470 -0.005 0.000 0.231 138 S C 0.534 175.144 174.600 0.016 0.000 0.987 138 S CA -0.123 58.086 58.200 0.014 0.000 0.936 138 S CB -0.435 62.773 63.200 0.014 0.000 0.766 138 S HN 0.324 nan 8.310 nan 0.000 0.528 139 L N 3.389 124.635 121.223 0.040 0.000 2.477 139 L HA 0.341 4.678 4.340 -0.005 0.000 0.272 139 L C -0.090 176.773 176.870 -0.011 0.000 1.157 139 L CA -0.045 54.821 54.840 0.043 0.000 0.889 139 L CB -0.008 42.115 42.059 0.107 0.000 1.158 139 L HN 0.131 nan 8.230 nan 0.000 0.473 140 D N 1.842 122.176 120.400 -0.109 0.000 2.458 140 D HA -0.007 4.630 4.640 -0.005 0.000 0.243 140 D C 1.254 177.223 176.300 -0.552 0.000 1.146 140 D CA 0.916 54.786 54.000 -0.217 0.000 0.877 140 D CB 1.059 41.764 40.800 -0.158 0.000 1.176 140 D HN 0.710 nan 8.370 nan 0.000 0.461 141 S N 2.908 118.177 115.700 -0.718 0.000 2.469 141 S HA -0.150 4.317 4.470 -0.005 0.000 0.238 141 S C 1.007 175.093 174.600 -0.857 0.000 0.998 141 S CA 0.508 57.875 58.200 -1.388 0.000 0.957 141 S CB -0.017 62.797 63.200 -0.643 0.000 0.764 141 S HN 0.521 nan 8.310 nan 0.000 0.514 142 N N 2.107 120.541 118.700 -0.443 0.000 2.279 142 N HA 0.209 4.946 4.740 -0.005 0.000 0.226 142 N C 0.315 175.737 175.510 -0.147 0.000 1.126 142 N CA 0.143 53.054 53.050 -0.232 0.000 0.846 142 N CB 0.970 39.371 38.487 -0.142 0.000 1.050 142 N HN 0.537 nan 8.380 nan 0.000 0.502 143 V N -1.256 118.554 119.914 -0.174 0.000 3.237 143 V HA 0.266 4.383 4.120 -0.005 0.000 0.305 143 V C 0.832 176.971 176.094 0.076 0.000 1.096 143 V CA -0.472 61.810 62.300 -0.030 0.000 1.130 143 V CB 1.240 33.074 31.823 0.019 0.000 1.048 143 V HN 0.063 nan 8.190 nan 0.000 0.484 144 S N 1.181 116.945 115.700 0.105 0.000 2.395 144 S HA 0.552 5.019 4.470 -0.005 0.000 0.207 144 S C -0.474 174.216 174.600 0.150 0.000 1.454 144 S CA 0.069 58.346 58.200 0.129 0.000 1.211 144 S CB 0.122 63.351 63.200 0.049 0.000 1.093 144 S HN 1.370 nan 8.310 nan 0.000 0.472 145 T N 4.198 118.915 114.554 0.271 0.000 2.923 145 T HA 0.612 4.959 4.350 -0.005 0.000 0.311 145 T C -1.276 173.600 174.700 0.293 0.000 1.183 145 T CA -0.532 61.734 62.100 0.276 0.000 1.020 145 T CB 0.886 69.980 68.868 0.377 0.000 1.165 145 T HN 0.497 nan 8.240 nan 0.000 0.482 146 I N 5.558 126.261 120.570 0.223 0.000 2.339 146 I HA 0.347 4.514 4.170 -0.005 0.000 0.290 146 I C 0.475 176.679 176.117 0.146 0.000 0.994 146 I CA -0.767 60.597 61.300 0.106 0.000 1.191 146 I CB 1.398 39.497 38.000 0.164 0.000 1.343 146 I HN 0.781 nan 8.210 nan 0.000 0.458 147 F N 4.431 124.367 119.950 -0.022 0.000 2.721 147 F HA 0.737 5.261 4.527 -0.005 0.000 0.301 147 F C 0.496 176.164 175.800 -0.220 0.000 1.096 147 F CA -0.454 57.485 58.000 -0.101 0.000 1.308 147 F CB 0.215 39.018 39.000 -0.329 0.000 1.086 147 F HN 0.292 nan 8.300 nan 0.000 0.587 148 A N 1.560 124.084 122.820 -0.493 0.000 2.513 148 A HA 0.661 4.978 4.320 -0.005 0.000 0.296 148 A C -1.349 175.871 177.584 -0.607 0.000 1.052 148 A CA -0.649 50.945 52.037 -0.739 0.000 0.714 148 A CB 1.065 19.458 19.000 -1.011 0.000 1.279 148 A HN 0.463 nan 8.150 nan 0.000 0.397 149 Q N 1.604 120.914 119.800 -0.816 0.000 2.435 149 Q HA 0.582 4.919 4.340 -0.005 0.000 0.282 149 Q C -1.783 173.890 176.000 -0.546 0.000 1.020 149 Q CA -0.809 54.782 55.803 -0.354 0.000 0.820 149 Q CB 1.799 30.424 28.738 -0.187 0.000 1.436 149 Q HN 0.745 nan 8.270 nan 0.000 0.395 150 W N 1.206 122.356 121.300 -0.249 0.000 2.329 150 W HA 0.688 5.349 4.660 0.002 0.000 0.312 150 W C -0.591 175.813 176.519 -0.192 0.000 1.054 150 W CA -0.706 56.535 57.345 -0.172 0.000 1.245 150 W CB 2.045 31.545 29.460 0.067 0.000 1.255 150 W HN 0.805 nan 8.180 nan 0.000 0.436 151 A N 2.392 125.056 122.820 -0.261 0.000 2.306 151 A HA 0.820 5.137 4.320 -0.005 0.000 0.330 151 A C 0.273 177.821 177.584 -0.060 0.000 1.146 151 A CA -0.330 51.541 52.037 -0.277 0.000 0.827 151 A CB 0.800 19.429 19.000 -0.619 0.000 1.178 151 A HN 0.642 nan 8.150 nan 0.000 0.490 152 G N -0.225 108.634 108.800 0.098 0.000 2.547 152 G HA2 0.535 4.492 3.960 -0.005 0.000 0.291 152 G HA3 0.535 4.492 3.960 -0.005 0.000 0.291 152 G C -0.344 174.623 174.900 0.113 0.000 1.211 152 G CA -0.654 44.528 45.100 0.137 0.000 0.950 152 G HN 0.614 nan 8.290 nan 0.000 0.504 153 M N 2.412 121.989 119.600 -0.037 0.000 2.066 153 M HA 0.239 4.716 4.480 -0.005 0.000 0.264 153 M C -2.562 173.675 176.300 -0.106 0.000 0.886 153 M CA -1.463 53.816 55.300 -0.036 0.000 0.810 153 M CB 2.273 34.742 32.600 -0.218 0.000 1.451 153 M HN 0.296 nan 8.290 nan 0.000 0.373 154 P HA 0.139 nan 4.420 nan 0.000 0.279 154 P C -1.173 176.020 177.300 -0.178 0.000 1.239 154 P CA -0.085 62.919 63.100 -0.160 0.000 0.789 154 P CB 1.319 32.930 31.700 -0.148 0.000 0.933 155 D N 2.851 123.095 120.400 -0.260 0.000 2.317 155 D HA 0.059 4.696 4.640 -0.005 0.000 0.234 155 D C 1.353 177.439 176.300 -0.357 0.000 1.112 155 D CA -0.425 53.398 54.000 -0.295 0.000 0.840 155 D CB 0.990 41.603 40.800 -0.311 0.000 1.078 155 D HN 0.339 nan 8.370 nan 0.000 0.486 156 R N 1.774 122.015 120.500 -0.432 0.000 2.339 156 R HA -0.064 4.273 4.340 -0.005 0.000 0.199 156 R C 1.080 176.980 176.300 -0.668 0.000 1.018 156 R CA 0.761 56.539 56.100 -0.536 0.000 1.036 156 R CB -0.729 29.201 30.300 -0.617 0.000 0.899 156 R HN 0.308 nan 8.270 nan 0.000 0.473 157 T N -1.403 112.794 114.554 -0.596 0.000 3.113 157 T HA 0.012 4.359 4.350 -0.005 0.000 0.263 157 T C 0.668 175.287 174.700 -0.135 0.000 1.143 157 T CA -0.126 61.744 62.100 -0.384 0.000 1.090 157 T CB -0.031 68.681 68.868 -0.260 0.000 0.922 157 T HN 0.161 nan 8.240 nan 0.000 0.521 158 L N 3.629 124.729 121.223 -0.205 0.000 2.261 158 L HA 0.606 4.943 4.340 -0.005 0.000 0.289 158 L C -0.216 176.603 176.870 -0.085 0.000 1.059 158 L CA -0.847 53.894 54.840 -0.164 0.000 0.816 158 L CB 0.885 42.722 42.059 -0.370 0.000 1.191 158 L HN 0.274 nan 8.230 nan 0.000 0.431 159 V N 2.421 122.367 119.914 0.052 0.000 3.155 159 V HA 0.678 4.795 4.120 -0.005 0.000 0.313 159 V C -0.875 175.308 176.094 0.149 0.000 1.162 159 V CA -0.871 61.522 62.300 0.154 0.000 1.048 159 V CB 1.769 33.807 31.823 0.358 0.000 1.092 159 V HN 0.831 nan 8.190 nan 0.000 0.447 160 Q N 1.235 121.137 119.800 0.170 0.000 2.330 160 Q HA 0.564 4.901 4.340 -0.005 0.000 0.269 160 Q C -0.181 175.797 176.000 -0.036 0.000 1.022 160 Q CA -0.375 55.464 55.803 0.059 0.000 0.796 160 Q CB 1.921 30.672 28.738 0.022 0.000 1.271 160 Q HN 1.167 nan 8.270 nan 0.000 0.450 161 T N 0.784 115.199 114.554 -0.231 0.000 2.788 161 T HA 0.281 4.628 4.350 -0.005 0.000 0.287 161 T C -1.872 172.428 174.700 -0.667 0.000 1.007 161 T CA -1.262 60.372 62.100 -0.776 0.000 1.005 161 T CB 0.594 69.134 68.868 -0.546 0.000 1.012 161 T HN 0.456 nan 8.240 nan 0.000 0.530 162 P HA -0.075 nan 4.420 nan 0.000 0.219 162 P C 1.558 178.686 177.300 -0.287 0.000 1.146 162 P CA 1.136 63.930 63.100 -0.509 0.000 0.808 162 P CB 0.003 31.410 31.700 -0.489 0.000 0.779 163 Q N -2.102 117.539 119.800 -0.265 0.000 2.172 163 Q HA 0.087 4.423 4.340 -0.005 0.000 0.200 163 Q C 1.459 177.389 176.000 -0.117 0.000 0.964 163 Q CA 1.229 56.940 55.803 -0.154 0.000 0.855 163 Q CB -0.237 28.426 28.738 -0.125 0.000 0.918 163 Q HN 0.265 nan 8.270 nan 0.000 0.444 164 G N 0.660 109.379 108.800 -0.135 0.000 2.183 164 G HA2 -0.169 3.787 3.960 -0.005 0.000 0.168 164 G HA3 -0.169 3.787 3.960 -0.005 0.000 0.168 164 G C -0.533 174.336 174.900 -0.051 0.000 1.008 164 G CA -0.521 44.531 45.100 -0.080 0.000 0.677 164 G HN 0.238 nan 8.290 nan 0.000 0.498 165 E N 0.622 120.785 120.200 -0.062 0.000 2.289 165 E HA 0.451 4.798 4.350 -0.005 0.000 0.278 165 E C 0.137 176.743 176.600 0.010 0.000 1.032 165 E CA -0.558 55.831 56.400 -0.017 0.000 0.854 165 E CB 2.282 31.972 29.700 -0.016 0.000 1.046 165 E HN 0.086 nan 8.360 nan 0.000 0.409 166 V N 4.666 124.608 119.914 0.047 0.000 2.461 166 V HA 0.156 4.273 4.120 -0.005 0.000 0.275 166 V C 0.163 176.326 176.094 0.114 0.000 1.047 166 V CA -0.114 62.234 62.300 0.080 0.000 0.955 166 V CB 0.543 32.432 31.823 0.110 0.000 0.988 166 V HN 0.542 nan 8.190 nan 0.000 0.471 167 K N 3.492 123.968 120.400 0.127 0.000 2.468 167 K HA 0.451 4.768 4.320 -0.005 0.000 0.252 167 K C -0.863 175.821 176.600 0.140 0.000 0.932 167 K CA -1.194 55.181 56.287 0.146 0.000 0.794 167 K CB 2.469 35.065 32.500 0.161 0.000 1.241 167 K HN 0.495 nan 8.250 nan 0.000 0.428 168 K N 3.838 124.324 120.400 0.144 0.000 2.268 168 K HA 0.318 4.635 4.320 -0.005 0.000 0.276 168 K C -0.536 176.121 176.600 0.096 0.000 1.080 168 K CA -0.198 56.157 56.287 0.113 0.000 0.910 168 K CB -0.074 32.523 32.500 0.163 0.000 1.163 168 K HN 0.517 nan 8.250 nan 0.000 0.465 169 L N 3.158 124.436 121.223 0.091 0.000 2.421 169 L HA 0.400 4.737 4.340 -0.005 0.000 0.263 169 L C 0.867 177.777 176.870 0.066 0.000 1.122 169 L CA -0.945 53.954 54.840 0.099 0.000 0.804 169 L CB 1.206 43.353 42.059 0.147 0.000 1.150 169 L HN 0.753 nan 8.230 nan 0.000 0.457 170 T N -1.929 112.663 114.554 0.063 0.000 2.828 170 T HA 0.178 4.525 4.350 -0.005 0.000 0.290 170 T C 1.235 175.970 174.700 0.058 0.000 1.019 170 T CA -0.858 61.269 62.100 0.044 0.000 1.031 170 T CB 1.343 70.235 68.868 0.040 0.000 1.001 170 T HN 0.263 nan 8.240 nan 0.000 0.531 171 V N 1.201 121.137 119.914 0.037 0.000 2.332 171 V HA -0.156 3.961 4.120 -0.005 0.000 0.248 171 V C 2.502 178.647 176.094 0.085 0.000 1.055 171 V CA 2.103 64.433 62.300 0.051 0.000 1.038 171 V CB -0.749 31.090 31.823 0.028 0.000 0.651 171 V HN 0.884 nan 8.190 nan 0.000 0.450 172 D N -0.363 120.070 120.400 0.054 0.000 2.144 172 D HA -0.142 4.495 4.640 -0.005 0.000 0.200 172 D C 2.188 178.504 176.300 0.025 0.000 0.978 172 D CA 1.119 55.141 54.000 0.037 0.000 0.833 172 D CB -0.054 40.760 40.800 0.024 0.000 0.961 172 D HN 0.580 nan 8.370 nan 0.000 0.470 173 E N -0.236 119.986 120.200 0.036 0.000 2.106 173 E HA -0.127 4.220 4.350 -0.005 0.000 0.192 173 E C 1.841 178.427 176.600 -0.023 0.000 0.984 173 E CA 0.310 56.714 56.400 0.006 0.000 0.806 173 E CB -0.114 29.604 29.700 0.030 0.000 0.750 173 E HN 0.211 nan 8.360 nan 0.000 0.458 174 F N 1.055 120.956 119.950 -0.081 0.000 2.146 174 F HA -0.175 4.350 4.527 -0.004 0.000 0.298 174 F C 2.079 177.820 175.800 -0.099 0.000 1.096 174 F CA 0.859 58.795 58.000 -0.107 0.000 1.275 174 F CB -0.070 38.865 39.000 -0.109 0.000 1.008 174 F HN -0.213 nan 8.300 nan 0.000 0.480 175 V N 0.141 120.076 119.914 0.036 0.000 2.392 175 V HA -0.303 3.814 4.120 -0.005 0.000 0.249 175 V C 2.294 178.297 176.094 -0.152 0.000 1.059 175 V CA 2.196 64.476 62.300 -0.035 0.000 1.051 175 V CB -0.656 31.175 31.823 0.013 0.000 0.658 175 V HN 0.251 nan 8.190 nan 0.000 0.455 176 E N -0.095 120.016 120.200 -0.148 0.000 2.051 176 E HA -0.213 4.134 4.350 -0.005 0.000 0.192 176 E C 1.938 178.376 176.600 -0.270 0.000 0.991 176 E CA 1.202 57.503 56.400 -0.166 0.000 0.799 176 E CB -0.428 29.199 29.700 -0.123 0.000 0.748 176 E HN 0.446 nan 8.360 nan 0.000 0.449 177 L N 0.957 121.938 121.223 -0.403 0.000 2.046 177 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 177 L C 2.060 178.613 176.870 -0.529 0.000 1.077 177 L CA 1.835 56.333 54.840 -0.570 0.000 0.747 177 L CB -0.424 41.154 42.059 -0.802 0.000 0.896 177 L HN 0.111 nan 8.230 nan 0.000 0.432 178 E N 0.075 119.953 120.200 -0.537 0.000 2.265 178 E HA -0.243 4.104 4.350 -0.005 0.000 0.196 178 E C 1.993 178.420 176.600 -0.289 0.000 0.996 178 E CA 0.902 57.082 56.400 -0.367 0.000 0.832 178 E CB 0.063 29.585 29.700 -0.297 0.000 0.756 178 E HN 0.577 nan 8.360 nan 0.000 0.491 179 K N -0.639 119.599 120.400 -0.269 0.000 2.211 179 K HA -0.069 4.248 4.320 -0.005 0.000 0.203 179 K C 1.862 178.304 176.600 -0.264 0.000 1.050 179 K CA 1.571 57.718 56.287 -0.234 0.000 0.945 179 K CB 0.098 32.498 32.500 -0.165 0.000 0.732 179 K HN 0.136 nan 8.250 nan 0.000 0.451 180 T N -2.986 111.404 114.554 -0.273 0.000 3.044 180 T HA 0.122 4.469 4.350 -0.005 0.000 0.260 180 T C 0.310 174.851 174.700 -0.266 0.000 1.019 180 T CA -0.433 61.525 62.100 -0.237 0.000 0.921 180 T CB 0.549 69.305 68.868 -0.186 0.000 1.053 180 T HN -0.212 nan 8.240 nan 0.000 0.533 181 T N 2.000 116.339 114.554 -0.359 0.000 2.879 181 T HA 0.545 4.892 4.350 -0.005 0.000 0.290 181 T C -1.764 172.662 174.700 -0.457 0.000 0.993 181 T CA -0.553 61.270 62.100 -0.461 0.000 0.975 181 T CB 1.525 69.933 68.868 -0.766 0.000 0.981 181 T HN 0.264 nan 8.240 nan 0.000 0.439 182 F N 3.781 123.470 119.950 -0.436 0.000 2.391 182 F HA 0.625 5.150 4.527 -0.005 0.000 0.359 182 F C -1.112 174.531 175.800 -0.262 0.000 1.122 182 F CA -1.321 56.524 58.000 -0.259 0.000 1.120 182 F CB 0.288 39.212 39.000 -0.128 0.000 1.142 182 F HN 0.481 nan 8.300 nan 0.000 0.483 183 F N 5.140 124.917 119.950 -0.288 0.000 2.405 183 F HA 0.334 4.859 4.527 -0.004 0.000 0.355 183 F C 0.033 175.749 175.800 -0.140 0.000 1.121 183 F CA -0.710 57.236 58.000 -0.089 0.000 1.112 183 F CB 1.166 40.127 39.000 -0.064 0.000 1.126 183 F HN 0.273 nan 8.300 nan 0.000 0.481 184 K N 4.995 125.561 120.400 0.276 0.000 2.299 184 K HA 0.322 4.639 4.320 -0.005 0.000 0.268 184 K C 0.026 176.739 176.600 0.188 0.000 1.075 184 K CA -0.219 56.178 56.287 0.184 0.000 0.936 184 K CB 0.304 32.899 32.500 0.158 0.000 1.228 184 K HN 0.620 nan 8.250 nan 0.000 0.454 185 K N 1.021 121.490 120.400 0.116 0.000 3.238 185 K HA -0.338 3.979 4.320 -0.005 0.000 0.187 185 K C 0.733 177.400 176.600 0.112 0.000 0.809 185 K CA 2.038 58.381 56.287 0.093 0.000 0.511 185 K CB -1.058 31.497 32.500 0.092 0.000 0.762 185 K HN 0.810 nan 8.250 nan 0.000 0.754 186 N N 1.276 120.054 118.700 0.131 0.000 2.282 186 N HA 0.138 4.875 4.740 -0.005 0.000 0.185 186 N C -0.204 175.457 175.510 0.253 0.000 1.099 186 N CA 0.748 53.872 53.050 0.123 0.000 0.878 186 N CB 0.598 39.134 38.487 0.081 0.000 0.993 186 N HN 0.414 nan 8.380 nan 0.000 0.481 187 A N 0.529 123.528 122.820 0.298 0.000 2.290 187 A HA 0.696 5.013 4.320 -0.005 0.000 0.310 187 A C 0.507 178.304 177.584 0.355 0.000 1.202 187 A CA -0.386 51.825 52.037 0.289 0.000 0.837 187 A CB 0.506 19.608 19.000 0.169 0.000 1.139 187 A HN 0.256 nan 8.150 nan 0.000 0.509 188 G N 1.151 110.070 108.800 0.198 0.000 2.372 188 G HA2 0.534 4.491 3.960 -0.005 0.000 0.283 188 G HA3 0.534 4.491 3.960 -0.005 0.000 0.283 188 G C -0.617 174.130 174.900 -0.255 0.000 1.177 188 G CA -0.145 44.833 45.100 -0.204 0.000 0.842 188 G HN 0.835 nan 8.290 nan 0.000 0.503 189 H N -0.240 118.738 119.070 -0.153 0.000 2.865 189 H HA 0.312 4.865 4.556 -0.005 0.000 0.372 189 H C -0.289 174.994 175.328 -0.075 0.000 1.173 189 H CA -0.737 55.287 56.048 -0.039 0.000 1.147 189 H CB 1.513 31.301 29.762 0.044 0.000 1.805 189 H HN 0.524 nan 8.280 nan 0.000 0.553 190 E N 1.363 121.601 120.200 0.063 0.000 2.415 190 E HA -0.011 4.336 4.350 -0.005 0.000 0.263 190 E C -0.299 176.296 176.600 -0.008 0.000 0.995 190 E CA 0.158 56.557 56.400 -0.000 0.000 0.915 190 E CB 0.885 30.586 29.700 0.002 0.000 0.951 190 E HN 0.232 nan 8.360 nan 0.000 0.449 191 K N 3.054 123.420 120.400 -0.057 0.000 2.310 191 K HA 0.158 4.475 4.320 -0.005 0.000 0.290 191 K C -1.092 175.479 176.600 -0.047 0.000 1.077 191 K CA -0.298 55.944 56.287 -0.075 0.000 0.922 191 K CB 0.478 32.848 32.500 -0.217 0.000 1.057 191 K HN 0.221 nan 8.250 nan 0.000 0.479 192 V N 4.953 124.855 119.914 -0.020 0.000 2.435 192 V HA 0.173 4.290 4.120 -0.005 0.000 0.290 192 V C -0.016 176.159 176.094 0.135 0.000 1.030 192 V CA -1.076 61.238 62.300 0.024 0.000 0.881 192 V CB 1.664 33.464 31.823 -0.040 0.000 0.983 192 V HN 0.450 nan 8.190 nan 0.000 0.445 193 V N 5.254 125.255 119.914 0.145 0.000 2.485 193 V HA 0.155 4.272 4.120 -0.005 0.000 0.287 193 V C 0.701 176.791 176.094 -0.006 0.000 1.022 193 V CA -0.091 62.276 62.300 0.112 0.000 1.067 193 V CB 0.268 32.128 31.823 0.061 0.000 0.967 193 V HN 0.855 nan 8.190 nan 0.000 0.479 194 R N 5.555 126.012 120.500 -0.072 0.000 2.216 194 R HA 0.431 4.768 4.340 -0.005 0.000 0.332 194 R C -1.056 175.194 176.300 -0.083 0.000 1.056 194 R CA -0.583 55.468 56.100 -0.083 0.000 0.901 194 R CB 0.363 30.604 30.300 -0.099 0.000 1.039 194 R HN 0.527 nan 8.270 nan 0.000 0.456 195 L N 3.351 124.538 121.223 -0.060 0.000 2.334 195 L HA 0.403 4.740 4.340 -0.005 0.000 0.270 195 L C 0.262 177.104 176.870 -0.046 0.000 1.018 195 L CA -0.732 54.077 54.840 -0.052 0.000 0.811 195 L CB 1.236 43.272 42.059 -0.039 0.000 1.271 195 L HN 0.761 nan 8.230 nan 0.000 0.443 196 D N -0.039 120.336 120.400 -0.041 0.000 2.469 196 D HA 0.141 4.778 4.640 -0.005 0.000 0.278 196 D C 0.893 177.176 176.300 -0.028 0.000 1.231 196 D CA -0.562 53.417 54.000 -0.035 0.000 1.075 196 D CB 0.944 41.725 40.800 -0.032 0.000 1.121 196 D HN 0.501 nan 8.370 nan 0.000 0.571 197 K N -1.343 119.042 120.400 -0.024 0.000 2.103 197 K HA -0.202 4.114 4.320 -0.005 0.000 0.207 197 K C 0.951 177.539 176.600 -0.019 0.000 1.048 197 K CA 1.221 57.495 56.287 -0.020 0.000 0.930 197 K CB -0.024 32.466 32.500 -0.018 0.000 0.716 197 K HN 0.266 nan 8.250 nan 0.000 0.444 198 Q N -0.294 119.495 119.800 -0.020 0.000 2.225 198 Q HA 0.178 4.515 4.340 -0.005 0.000 0.222 198 Q C 0.268 176.256 176.000 -0.020 0.000 0.887 198 Q CA 0.548 56.340 55.803 -0.018 0.000 0.958 198 Q CB 0.431 29.159 28.738 -0.017 0.000 1.058 198 Q HN 0.513 nan 8.270 nan 0.000 0.459 199 G N 0.977 109.764 108.800 -0.022 0.000 2.361 199 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.294 199 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.294 199 G C -0.216 174.669 174.900 -0.026 0.000 1.004 199 G CA 0.216 45.302 45.100 -0.023 0.000 0.870 199 G HN 0.325 nan 8.290 nan 0.000 0.510 200 N N 0.500 119.182 118.700 -0.030 0.000 2.430 200 N HA 0.422 5.159 4.740 -0.005 0.000 0.292 200 N C -2.793 172.689 175.510 -0.045 0.000 1.051 200 N CA -1.629 51.402 53.050 -0.033 0.000 0.917 200 N CB 1.586 40.055 38.487 -0.030 0.000 1.164 200 N HN -0.047 nan 8.380 nan 0.000 0.484 201 P HA 0.090 nan 4.420 nan 0.000 0.263 201 P C -0.159 177.090 177.300 -0.085 0.000 1.195 201 P CA 0.429 63.483 63.100 -0.078 0.000 0.762 201 P CB 0.474 32.128 31.700 -0.077 0.000 0.799 202 M N 3.352 122.889 119.600 -0.104 0.000 2.249 202 M HA 0.279 4.756 4.480 -0.005 0.000 0.351 202 M C 0.716 176.949 176.300 -0.112 0.000 1.180 202 M CA -0.085 55.160 55.300 -0.093 0.000 1.127 202 M CB 0.824 33.373 32.600 -0.084 0.000 1.546 202 M HN 0.151 nan 8.290 nan 0.000 0.461 203 K N 1.234 121.585 120.400 -0.080 0.000 2.316 203 K HA 0.546 4.863 4.320 -0.005 0.000 0.234 203 K C -0.774 175.794 176.600 -0.052 0.000 1.054 203 K CA -0.621 55.622 56.287 -0.073 0.000 0.879 203 K CB 1.197 33.664 32.500 -0.054 0.000 1.252 203 K HN 0.697 nan 8.250 nan 0.000 0.471 204 D N -0.595 119.782 120.400 -0.039 0.000 2.723 204 D HA 0.244 4.881 4.640 -0.005 0.000 0.247 204 D C 0.625 176.916 176.300 -0.016 0.000 1.134 204 D CA -0.467 53.519 54.000 -0.023 0.000 1.099 204 D CB 0.059 40.851 40.800 -0.013 0.000 1.287 204 D HN 0.050 nan 8.370 nan 0.000 0.634 205 K N -0.798 119.597 120.400 -0.009 0.000 2.160 205 K HA -0.074 4.243 4.320 -0.005 0.000 0.206 205 K C 0.848 177.444 176.600 -0.007 0.000 1.047 205 K CA 1.633 57.916 56.287 -0.006 0.000 0.930 205 K CB -0.490 32.009 32.500 -0.002 0.000 0.720 205 K HN 0.363 nan 8.250 nan 0.000 0.450 206 N N -1.434 117.262 118.700 -0.006 0.000 2.214 206 N HA 0.182 4.919 4.740 -0.005 0.000 0.214 206 N C 0.190 175.695 175.510 -0.009 0.000 1.132 206 N CA 0.570 53.617 53.050 -0.005 0.000 0.856 206 N CB 1.411 39.898 38.487 -0.001 0.000 1.020 206 N HN 0.215 nan 8.380 nan 0.000 0.509 207 G N 0.530 109.321 108.800 -0.015 0.000 2.143 207 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.248 207 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.248 207 G C -0.167 174.718 174.900 -0.025 0.000 0.991 207 G CA 0.052 45.140 45.100 -0.021 0.000 0.689 207 G HN 0.321 nan 8.290 nan 0.000 0.522 208 K N 1.627 122.013 120.400 -0.023 0.000 2.205 208 K HA 0.426 4.743 4.320 -0.005 0.000 0.279 208 K C -2.016 174.548 176.600 -0.059 0.000 1.027 208 K CA -1.723 54.551 56.287 -0.022 0.000 0.932 208 K CB 1.352 33.851 32.500 -0.001 0.000 1.032 208 K HN 0.107 nan 8.250 nan 0.000 0.466 209 P HA -0.053 nan 4.420 nan 0.000 0.266 209 P C -0.532 176.556 177.300 -0.354 0.000 1.195 209 P CA -0.048 62.903 63.100 -0.248 0.000 0.768 209 P CB 0.646 32.175 31.700 -0.285 0.000 0.838 210 V N 4.060 123.716 119.914 -0.430 0.000 2.667 210 V HA 0.419 4.536 4.120 -0.005 0.000 0.308 210 V C -0.146 175.639 176.094 -0.516 0.000 1.048 210 V CA -0.299 61.816 62.300 -0.307 0.000 0.928 210 V CB 1.033 32.771 31.823 -0.141 0.000 1.004 210 V HN 0.482 nan 8.190 nan 0.000 0.444 211 Y N 1.352 121.669 120.300 0.029 0.000 2.693 211 Y HA 0.697 5.244 4.550 -0.005 0.000 0.331 211 Y C 0.033 175.800 175.900 -0.222 0.000 1.092 211 Y CA -1.043 57.034 58.100 -0.038 0.000 1.131 211 Y CB 1.777 40.275 38.460 0.063 0.000 1.318 211 Y HN 0.490 nan 8.280 nan 0.000 0.510 212 K N 0.433 120.717 120.400 -0.193 0.000 2.443 212 K HA 0.865 5.182 4.320 -0.005 0.000 0.251 212 K C -1.657 174.493 176.600 -0.751 0.000 0.972 212 K CA -0.980 55.015 56.287 -0.487 0.000 0.833 212 K CB 1.919 34.275 32.500 -0.240 0.000 1.317 212 K HN 0.767 nan 8.250 nan 0.000 0.441 213 A N 1.903 124.212 122.820 -0.851 0.000 2.269 213 A HA 0.514 4.831 4.320 -0.005 0.000 0.302 213 A C 0.254 177.696 177.584 -0.237 0.000 1.266 213 A CA -0.073 51.602 52.037 -0.602 0.000 0.894 213 A CB 0.574 19.218 19.000 -0.594 0.000 1.147 213 A HN 0.842 nan 8.150 nan 0.000 0.537 214 G N 1.705 110.461 108.800 -0.074 0.000 2.666 214 G HA2 0.426 4.383 3.960 -0.005 0.000 0.207 214 G HA3 0.426 4.383 3.960 -0.005 0.000 0.207 214 G C 0.086 175.061 174.900 0.125 0.000 1.481 214 G CA -0.521 44.580 45.100 0.002 0.000 1.071 214 G HN 0.669 nan 8.290 nan 0.000 0.572 215 K N -0.979 119.475 120.400 0.090 0.000 2.138 215 K HA 0.387 4.704 4.320 -0.005 0.000 0.251 215 K C -0.182 176.437 176.600 0.033 0.000 1.015 215 K CA -0.435 55.907 56.287 0.092 0.000 0.917 215 K CB 0.535 33.052 32.500 0.028 0.000 1.021 215 K HN 0.065 nan 8.250 nan 0.000 0.485 216 L N 2.463 123.627 121.223 -0.099 0.000 2.490 216 L HA -0.011 4.326 4.340 -0.005 0.000 0.274 216 L C 1.117 177.906 176.870 -0.135 0.000 1.201 216 L CA 0.842 55.496 54.840 -0.310 0.000 0.869 216 L CB -0.058 41.848 42.059 -0.254 0.000 1.123 216 L HN 0.799 nan 8.230 nan 0.000 0.484 217 N N 0.943 119.581 118.700 -0.103 0.000 2.214 217 N HA 0.208 4.945 4.740 -0.005 0.000 0.214 217 N C 0.993 176.500 175.510 -0.005 0.000 1.132 217 N CA 0.449 53.499 53.050 0.000 0.000 0.856 217 N CB 0.613 39.149 38.487 0.082 0.000 1.020 217 N HN 0.769 nan 8.380 nan 0.000 0.509 218 G N 0.410 109.171 108.800 -0.065 0.000 2.268 218 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.240 218 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.240 218 G C -0.363 174.450 174.900 -0.145 0.000 1.010 218 G CA -0.179 44.836 45.100 -0.142 0.000 0.618 218 G HN 0.371 nan 8.290 nan 0.000 0.516 219 W N 0.940 122.231 121.300 -0.014 0.000 2.218 219 W HA 0.718 5.375 4.660 -0.006 0.000 0.326 219 W C 0.636 177.256 176.519 0.168 0.000 1.276 219 W CA -0.450 56.942 57.345 0.079 0.000 1.210 219 W CB 0.597 30.125 29.460 0.112 0.000 1.143 219 W HN 0.121 nan 8.180 nan 0.000 0.563 220 L N 3.712 125.193 121.223 0.429 0.000 2.388 220 L HA 0.714 5.051 4.340 -0.005 0.000 0.264 220 L C -0.344 176.680 176.870 0.257 0.000 0.998 220 L CA -1.524 53.503 54.840 0.311 0.000 0.817 220 L CB 1.646 43.793 42.059 0.147 0.000 1.338 220 L HN 0.235 nan 8.230 nan 0.000 0.414 221 V N -1.458 118.515 119.914 0.098 0.000 2.864 221 V HA 0.523 4.640 4.120 -0.005 0.000 0.314 221 V C -0.419 175.609 176.094 -0.110 0.000 1.073 221 V CA -0.886 61.369 62.300 -0.075 0.000 0.956 221 V CB 1.889 33.494 31.823 -0.365 0.000 1.023 221 V HN 0.837 nan 8.190 nan 0.000 0.435 222 E N 2.458 122.558 120.200 -0.167 0.000 2.299 222 E HA 0.377 4.724 4.350 -0.005 0.000 0.272 222 E C -0.523 175.974 176.600 -0.172 0.000 1.043 222 E CA -0.084 56.209 56.400 -0.179 0.000 0.895 222 E CB 0.551 30.100 29.700 -0.253 0.000 1.011 222 E HN 0.759 nan 8.360 nan 0.000 0.432 223 Q N 3.431 123.161 119.800 -0.116 0.000 2.472 223 Q HA 0.398 4.735 4.340 -0.005 0.000 0.281 223 Q C -0.147 175.824 176.000 -0.049 0.000 0.997 223 Q CA 0.221 55.973 55.803 -0.086 0.000 0.828 223 Q CB 1.543 30.235 28.738 -0.076 0.000 1.443 223 Q HN 0.775 nan 8.270 nan 0.000 0.390 224 G N 1.251 110.035 108.800 -0.026 0.000 2.569 224 G HA2 0.193 4.150 3.960 -0.005 0.000 0.259 224 G HA3 0.193 4.150 3.960 -0.005 0.000 0.259 224 G C 0.315 175.188 174.900 -0.045 0.000 1.263 224 G CA 0.478 45.571 45.100 -0.011 0.000 0.928 224 G HN 1.962 nan 8.290 nan 0.000 0.572 225 G N -3.092 105.654 108.800 -0.090 0.000 2.617 225 G HA2 0.364 4.321 3.960 -0.005 0.000 0.686 225 G HA3 0.364 4.321 3.960 -0.005 0.000 0.686 225 G C -0.224 174.634 174.900 -0.070 0.000 1.214 225 G CA 0.105 45.104 45.100 -0.169 0.000 0.796 225 G HN 1.622 nan 8.290 nan 0.000 0.654 226 Y N 1.366 121.681 120.300 0.025 0.000 2.683 226 Y HA 0.311 4.858 4.550 -0.005 0.000 0.340 226 Y C -0.806 175.128 175.900 0.056 0.000 1.245 226 Y CA -0.489 57.638 58.100 0.046 0.000 1.485 226 Y CB 0.483 38.964 38.460 0.035 0.000 1.328 226 Y HN 0.450 nan 8.280 nan 0.000 0.603 227 P HA 0.097 nan 4.420 nan 0.000 0.280 227 P C -2.475 174.929 177.300 0.175 0.000 1.244 227 P CA -1.833 61.361 63.100 0.157 0.000 0.784 227 P CB 1.428 33.197 31.700 0.115 0.000 0.913 228 P HA -0.043 nan 4.420 nan 0.000 0.221 228 P C 0.172 177.548 177.300 0.128 0.000 1.145 228 P CA 1.344 64.536 63.100 0.153 0.000 0.795 228 P CB 0.151 31.912 31.700 0.101 0.000 0.775 229 L N -1.893 119.433 121.223 0.171 0.000 2.482 229 L HA 0.730 5.067 4.340 -0.005 0.000 0.263 229 L C -1.737 175.311 176.870 0.296 0.000 0.957 229 L CA -0.975 53.937 54.840 0.120 0.000 0.836 229 L CB 1.909 43.857 42.059 -0.185 0.000 1.324 229 L HN -0.243 nan 8.230 nan 0.000 0.406 230 A N 3.322 126.280 122.820 0.230 0.000 2.488 230 A HA 0.809 5.126 4.320 -0.005 0.000 0.298 230 A C -1.966 175.668 177.584 0.082 0.000 1.044 230 A CA -0.311 51.846 52.037 0.200 0.000 0.693 230 A CB 1.025 20.102 19.000 0.128 0.000 1.272 230 A HN 0.405 nan 8.150 nan 0.000 0.402 231 F N 1.168 120.852 119.950 -0.444 0.000 2.444 231 F HA 0.782 5.305 4.527 -0.007 0.000 0.342 231 F C 0.840 175.917 175.800 -1.205 0.000 1.121 231 F CA 0.086 57.584 58.000 -0.837 0.000 0.997 231 F CB 2.388 40.831 39.000 -0.928 0.000 1.130 231 F HN 0.998 nan 8.300 nan 0.000 0.454 232 G N 1.985 110.097 108.800 -1.147 0.000 2.554 232 G HA2 0.587 4.544 3.960 -0.005 0.000 0.306 232 G HA3 0.587 4.544 3.960 -0.005 0.000 0.306 232 G C -2.192 172.284 174.900 -0.706 0.000 1.320 232 G CA -0.724 43.904 45.100 -0.787 0.000 0.800 232 G HN 0.251 nan 8.290 nan 0.000 0.481 233 F N 0.200 120.311 119.950 0.269 0.000 2.520 233 F HA 0.804 5.329 4.527 -0.004 0.000 0.322 233 F C 0.442 176.480 175.800 0.396 0.000 1.103 233 F CA -0.765 57.464 58.000 0.382 0.000 0.926 233 F CB 2.790 42.008 39.000 0.363 0.000 1.154 233 F HN 0.536 nan 8.300 nan 0.000 0.453 234 S N 0.966 116.975 115.700 0.515 0.000 2.560 234 S HA 0.495 4.962 4.470 -0.005 0.000 0.283 234 S C -0.011 174.667 174.600 0.130 0.000 1.141 234 S CA -0.110 58.233 58.200 0.237 0.000 0.902 234 S CB 1.264 64.513 63.200 0.081 0.000 1.104 234 S HN 1.522 nan 8.310 nan 0.000 0.454 235 G N 2.302 111.135 108.800 0.054 0.000 2.321 235 G HA2 0.060 4.017 3.960 -0.005 0.000 0.287 235 G HA3 0.060 4.017 3.960 -0.005 0.000 0.287 235 G C 1.419 176.346 174.900 0.045 0.000 1.018 235 G CA 1.148 46.260 45.100 0.020 0.000 0.855 235 G HN 2.331 nan 8.290 nan 0.000 0.507 236 G N -2.305 106.531 108.800 0.061 0.000 2.143 236 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.248 236 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.248 236 G C 0.166 175.212 174.900 0.243 0.000 0.991 236 G CA 0.652 45.801 45.100 0.082 0.000 0.689 236 G HN 1.440 nan 8.290 nan 0.000 0.522 237 L N -0.838 120.574 121.223 0.314 0.000 2.388 237 L HA 0.776 5.113 4.340 -0.005 0.000 0.264 237 L C -0.106 177.112 176.870 0.580 0.000 0.998 237 L CA -1.504 53.560 54.840 0.374 0.000 0.817 237 L CB 1.809 43.988 42.059 0.201 0.000 1.338 237 L HN 0.098 nan 8.230 nan 0.000 0.414 238 F N 3.173 123.356 119.950 0.389 0.000 2.404 238 F HA 0.642 5.166 4.527 -0.005 0.000 0.339 238 F C -0.790 175.092 175.800 0.137 0.000 1.105 238 F CA -0.774 57.367 58.000 0.235 0.000 1.087 238 F CB 0.728 39.901 39.000 0.289 0.000 1.143 238 F HN 0.328 nan 8.300 nan 0.000 0.491 239 Y N 3.858 123.652 120.300 -0.844 0.000 2.625 239 Y HA 0.770 5.316 4.550 -0.007 0.000 0.338 239 Y C -1.988 173.346 175.900 -0.943 0.000 1.123 239 Y CA -2.123 55.486 58.100 -0.818 0.000 1.046 239 Y CB 1.065 39.291 38.460 -0.390 0.000 1.299 239 Y HN 0.509 nan 8.280 nan 0.000 0.464 240 I N 2.673 122.859 120.570 -0.641 0.000 2.447 240 I HA 0.406 4.573 4.170 -0.005 0.000 0.287 240 I C -0.980 175.024 176.117 -0.188 0.000 1.023 240 I CA -0.828 60.068 61.300 -0.675 0.000 1.083 240 I CB 2.046 39.547 38.000 -0.833 0.000 1.245 240 I HN 0.635 nan 8.210 nan 0.000 0.434 241 K N 5.618 125.987 120.400 -0.052 0.000 2.345 241 K HA 0.830 5.147 4.320 -0.005 0.000 0.255 241 K C -1.242 175.345 176.600 -0.022 0.000 0.934 241 K CA -0.451 55.846 56.287 0.016 0.000 0.801 241 K CB 2.017 34.582 32.500 0.109 0.000 1.137 241 K HN 0.696 nan 8.250 nan 0.000 0.424 242 A N 3.955 126.748 122.820 -0.045 0.000 2.337 242 A HA 0.533 4.850 4.320 -0.005 0.000 0.329 242 A C -1.176 176.408 177.584 -0.001 0.000 1.146 242 A CA -0.829 51.188 52.037 -0.034 0.000 0.800 242 A CB 0.678 19.637 19.000 -0.068 0.000 1.220 242 A HN 0.925 nan 8.150 nan 0.000 0.472 243 N N -0.060 118.669 118.700 0.047 0.000 2.238 243 N HA 0.625 5.362 4.740 -0.005 0.000 0.302 243 N C -1.163 174.434 175.510 0.144 0.000 1.072 243 N CA -0.393 52.708 53.050 0.085 0.000 0.792 243 N CB 2.131 40.688 38.487 0.116 0.000 1.425 243 N HN 0.546 nan 8.380 nan 0.000 0.478 244 S N 0.764 116.564 115.700 0.167 0.000 2.538 244 S HA 0.416 4.883 4.470 -0.005 0.000 0.288 244 S C -2.113 172.613 174.600 0.211 0.000 1.108 244 S CA -0.671 57.676 58.200 0.244 0.000 0.971 244 S CB 1.041 64.404 63.200 0.272 0.000 1.041 244 S HN 0.529 nan 8.310 nan 0.000 0.483 245 D N 2.434 122.921 120.400 0.146 0.000 2.476 245 D HA 0.291 4.928 4.640 -0.005 0.000 0.251 245 D C 0.737 176.994 176.300 -0.071 0.000 1.291 245 D CA -0.543 53.498 54.000 0.068 0.000 0.939 245 D CB 1.134 41.938 40.800 0.008 0.000 1.221 245 D HN 0.724 nan 8.370 nan 0.000 0.567 246 R N 2.712 123.297 120.500 0.141 0.000 2.317 246 R HA 0.197 4.534 4.340 -0.005 0.000 0.208 246 R C 0.549 176.928 176.300 0.133 0.000 0.914 246 R CA -0.282 55.930 56.100 0.186 0.000 1.060 246 R CB 0.390 30.970 30.300 0.466 0.000 1.015 246 R HN 0.018 nan 8.270 nan 0.000 0.498 247 K N 1.248 121.636 120.400 -0.020 0.000 2.382 247 K HA -0.112 4.205 4.320 -0.005 0.000 0.275 247 K C 0.283 176.838 176.600 -0.076 0.000 1.009 247 K CA -0.370 55.720 56.287 -0.328 0.000 0.970 247 K CB 0.410 32.491 32.500 -0.698 0.000 0.934 247 K HN 0.310 nan 8.250 nan 0.000 0.479 248 W N 5.007 126.170 121.300 -0.229 0.000 2.354 248 W HA -0.155 4.502 4.660 -0.006 0.000 0.315 248 W C 0.130 176.559 176.519 -0.151 0.000 1.206 248 W CA 0.408 57.666 57.345 -0.145 0.000 1.290 248 W CB 0.218 29.622 29.460 -0.094 0.000 1.152 248 W HN 0.401 nan 8.180 nan 0.000 0.489 249 L N 2.504 123.623 121.223 -0.174 0.000 2.276 249 L HA 0.355 4.692 4.340 -0.005 0.000 0.286 249 L C -0.043 176.701 176.870 -0.210 0.000 1.024 249 L CA -0.016 54.661 54.840 -0.272 0.000 0.826 249 L CB 1.185 43.135 42.059 -0.181 0.000 1.211 249 L HN -0.284 nan 8.230 nan 0.000 0.422 250 T N 3.300 117.729 114.554 -0.208 0.000 2.934 250 T HA 0.012 4.359 4.350 -0.005 0.000 0.306 250 T C -0.287 174.341 174.700 -0.121 0.000 1.042 250 T CA 0.431 62.433 62.100 -0.163 0.000 1.145 250 T CB 0.033 68.810 68.868 -0.152 0.000 0.982 250 T HN 0.614 nan 8.240 nan 0.000 0.544 251 D N 2.215 122.557 120.400 -0.098 0.000 2.443 251 D HA 0.196 4.833 4.640 -0.005 0.000 0.221 251 D C 0.881 177.141 176.300 -0.066 0.000 1.097 251 D CA -0.533 53.437 54.000 -0.050 0.000 0.865 251 D CB 0.736 41.529 40.800 -0.012 0.000 1.034 251 D HN 0.365 nan 8.370 nan 0.000 0.511 252 K N 2.012 122.381 120.400 -0.051 0.000 2.362 252 K HA -0.071 4.246 4.320 -0.005 0.000 0.200 252 K C 0.498 176.985 176.600 -0.187 0.000 1.046 252 K CA 0.555 56.767 56.287 -0.126 0.000 0.952 252 K CB 0.424 32.955 32.500 0.052 0.000 0.753 252 K HN 0.377 nan 8.250 nan 0.000 0.466 253 D N 1.216 121.614 120.400 -0.003 0.000 2.347 253 D HA -0.089 4.548 4.640 -0.005 0.000 0.215 253 D C 0.137 176.427 176.300 -0.017 0.000 0.976 253 D CA 0.811 54.835 54.000 0.040 0.000 0.884 253 D CB -0.069 40.797 40.800 0.111 0.000 0.915 253 D HN 0.095 nan 8.370 nan 0.000 0.526 254 D N 0.970 121.352 120.400 -0.031 0.000 2.422 254 D HA 0.017 4.654 4.640 -0.005 0.000 0.227 254 D C 0.224 176.531 176.300 0.012 0.000 1.190 254 D CA -0.323 53.687 54.000 0.018 0.000 0.905 254 D CB 0.313 41.150 40.800 0.062 0.000 1.034 254 D HN -0.258 nan 8.370 nan 0.000 0.507 255 R N 3.059 123.578 120.500 0.031 0.000 3.192 255 R HA 0.071 4.408 4.340 -0.005 0.000 0.264 255 R C 0.088 176.481 176.300 0.154 0.000 1.464 255 R CA -0.336 55.830 56.100 0.111 0.000 1.309 255 R CB -1.356 28.970 30.300 0.045 0.000 1.283 255 R HN 0.333 nan 8.270 nan 0.000 0.584 256 C N 2.506 121.905 119.300 0.165 0.000 2.693 256 C HA 0.178 4.635 4.460 -0.005 0.000 0.393 256 C C 0.149 175.137 174.990 -0.004 0.000 1.348 256 C CA -0.151 58.918 59.018 0.085 0.000 1.508 256 C CB -1.617 26.181 27.740 0.097 0.000 2.295 256 C HN 0.479 nan 8.230 nan 0.000 0.605 257 N N 4.175 122.803 118.700 -0.119 0.000 2.519 257 N HA 0.435 5.172 4.740 -0.005 0.000 0.291 257 N C -0.620 174.764 175.510 -0.210 0.000 1.107 257 N CA -0.201 52.667 53.050 -0.304 0.000 0.904 257 N CB 1.930 40.106 38.487 -0.517 0.000 1.500 257 N HN 0.784 nan 8.380 nan 0.000 0.510 258 A N 2.998 125.697 122.820 -0.201 0.000 2.477 258 A HA 0.133 4.450 4.320 -0.005 0.000 0.246 258 A C 0.384 177.839 177.584 -0.215 0.000 1.078 258 A CA -0.195 51.740 52.037 -0.171 0.000 0.770 258 A CB 0.095 19.006 19.000 -0.148 0.000 1.011 258 A HN 0.708 nan 8.150 nan 0.000 0.494 259 N N 2.791 121.382 118.700 -0.182 0.000 2.414 259 N HA 0.233 4.970 4.740 -0.005 0.000 0.256 259 N C -2.039 173.334 175.510 -0.229 0.000 1.029 259 N CA -1.907 51.022 53.050 -0.202 0.000 0.948 259 N CB 1.427 39.832 38.487 -0.137 0.000 1.102 259 N HN 0.166 nan 8.380 nan 0.000 0.496 260 P HA -0.099 nan 4.420 nan 0.000 0.216 260 P C 1.072 178.267 177.300 -0.175 0.000 1.154 260 P CA 1.366 64.268 63.100 -0.330 0.000 0.865 260 P CB 0.163 31.538 31.700 -0.541 0.000 0.789 261 G N -0.577 108.139 108.800 -0.140 0.000 2.408 261 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.215 261 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.215 261 G C 1.369 176.225 174.900 -0.074 0.000 1.156 261 G CA 0.514 45.564 45.100 -0.083 0.000 0.793 261 G HN 0.286 nan 8.290 nan 0.000 0.535 262 K N -0.097 120.253 120.400 -0.083 0.000 2.323 262 K HA 0.098 4.415 4.320 -0.005 0.000 0.197 262 K C 0.237 176.797 176.600 -0.067 0.000 1.043 262 K CA 0.298 56.545 56.287 -0.066 0.000 0.997 262 K CB 0.408 32.872 32.500 -0.061 0.000 0.807 262 K HN 0.086 nan 8.250 nan 0.000 0.497 263 T N 3.861 118.364 114.554 -0.085 0.000 2.780 263 T HA 0.224 4.571 4.350 -0.005 0.000 0.294 263 T C -2.529 172.128 174.700 -0.072 0.000 0.949 263 T CA -1.578 60.475 62.100 -0.078 0.000 1.074 263 T CB 1.332 70.144 68.868 -0.094 0.000 0.910 263 T HN -0.116 nan 8.240 nan 0.000 0.501 264 P HA 0.136 nan 4.420 nan 0.000 0.269 264 P C -0.288 176.981 177.300 -0.052 0.000 1.209 264 P CA -0.525 62.546 63.100 -0.048 0.000 0.776 264 P CB 0.389 32.067 31.700 -0.036 0.000 0.876 265 V N 5.011 124.895 119.914 -0.050 0.000 2.673 265 V HA -0.074 4.043 4.120 -0.005 0.000 0.303 265 V C 1.237 177.313 176.094 -0.031 0.000 1.046 265 V CA 0.562 62.835 62.300 -0.044 0.000 1.126 265 V CB -0.525 31.277 31.823 -0.035 0.000 0.934 265 V HN 0.665 nan 8.190 nan 0.000 0.487 266 M N 2.236 121.817 119.600 -0.031 0.000 2.682 266 M HA -0.164 4.313 4.480 -0.005 0.000 0.196 266 M C -0.062 176.222 176.300 -0.027 0.000 0.542 266 M CA 1.051 56.334 55.300 -0.028 0.000 0.593 266 M CB -1.424 31.164 32.600 -0.020 0.000 2.183 266 M HN 0.660 nan 8.290 nan 0.000 0.663 267 K N 1.157 121.538 120.400 -0.031 0.000 2.530 267 K HA 0.482 4.799 4.320 -0.005 0.000 0.230 267 K C -2.169 174.413 176.600 -0.030 0.000 1.002 267 K CA -1.287 54.983 56.287 -0.027 0.000 1.014 267 K CB 1.562 34.045 32.500 -0.028 0.000 1.286 267 K HN 0.128 nan 8.250 nan 0.000 0.480 268 P HA -0.003 nan 4.420 nan 0.000 0.265 268 P C -0.233 177.055 177.300 -0.020 0.000 1.193 268 P CA -0.614 62.473 63.100 -0.021 0.000 0.765 268 P CB 0.746 32.440 31.700 -0.009 0.000 0.823 269 L N 4.340 125.548 121.223 -0.026 0.000 2.276 269 L HA 0.490 4.827 4.340 -0.005 0.000 0.286 269 L C 0.117 176.983 176.870 -0.006 0.000 1.061 269 L CA 0.439 55.265 54.840 -0.024 0.000 0.807 269 L CB 0.786 42.821 42.059 -0.040 0.000 1.177 269 L HN 0.592 nan 8.230 nan 0.000 0.429 270 T N 1.213 115.768 114.554 0.001 0.000 2.906 270 T HA 0.870 5.217 4.350 -0.005 0.000 0.295 270 T C -0.212 174.497 174.700 0.015 0.000 1.061 270 T CA -0.134 61.975 62.100 0.015 0.000 1.000 270 T CB 1.558 70.433 68.868 0.012 0.000 1.103 270 T HN 0.808 nan 8.240 nan 0.000 0.486 271 S N 0.417 116.134 115.700 0.028 0.000 2.874 271 S HA 0.471 4.938 4.470 -0.005 0.000 0.318 271 S C 1.079 175.672 174.600 -0.011 0.000 1.109 271 S CA -0.466 57.748 58.200 0.022 0.000 0.878 271 S CB 1.326 64.561 63.200 0.058 0.000 1.307 271 S HN 0.951 nan 8.310 nan 0.000 0.592 272 E N -0.053 120.113 120.200 -0.057 0.000 2.038 272 E HA -0.189 4.158 4.350 -0.005 0.000 0.195 272 E C 1.025 177.449 176.600 -0.294 0.000 1.000 272 E CA 1.629 57.891 56.400 -0.230 0.000 0.803 272 E CB -0.273 29.214 29.700 -0.356 0.000 0.750 272 E HN 0.766 nan 8.360 nan 0.000 0.448 273 Y N -0.389 119.946 120.300 0.058 0.000 2.442 273 Y HA 0.300 4.847 4.550 -0.006 0.000 0.250 273 Y C 0.453 176.404 175.900 0.086 0.000 1.113 273 Y CA -0.300 57.844 58.100 0.074 0.000 1.273 273 Y CB 0.867 39.366 38.460 0.064 0.000 1.138 273 Y HN -0.216 nan 8.280 nan 0.000 0.522 274 K N 0.577 121.101 120.400 0.207 0.000 2.281 274 K HA 0.822 5.139 4.320 -0.005 0.000 0.242 274 K C -1.045 175.627 176.600 0.121 0.000 0.971 274 K CA -0.991 55.399 56.287 0.171 0.000 0.834 274 K CB 2.130 34.733 32.500 0.172 0.000 1.181 274 K HN -0.093 nan 8.250 nan 0.000 0.435 275 A N 0.757 123.646 122.820 0.115 0.000 2.408 275 A HA 0.502 4.819 4.320 -0.005 0.000 0.295 275 A C -1.283 176.330 177.584 0.049 0.000 1.040 275 A CA -0.590 51.489 52.037 0.071 0.000 0.707 275 A CB 1.794 20.838 19.000 0.074 0.000 1.235 275 A HN 0.426 nan 8.150 nan 0.000 0.418 276 S N 1.233 116.936 115.700 0.004 0.000 2.552 276 S HA 0.754 5.221 4.470 -0.005 0.000 0.314 276 S C -0.600 173.970 174.600 -0.050 0.000 1.099 276 S CA -0.199 57.977 58.200 -0.040 0.000 1.070 276 S CB 0.847 63.986 63.200 -0.101 0.000 0.998 276 S HN 0.779 nan 8.310 nan 0.000 0.474 277 T N 5.502 120.027 114.554 -0.049 0.000 2.824 277 T HA 0.451 4.798 4.350 -0.005 0.000 0.282 277 T C -0.474 174.186 174.700 -0.067 0.000 0.993 277 T CA -0.585 61.482 62.100 -0.054 0.000 0.967 277 T CB 0.806 69.650 68.868 -0.041 0.000 0.960 277 T HN 0.508 nan 8.240 nan 0.000 0.441 278 I N 3.351 123.876 120.570 -0.075 0.000 2.294 278 I HA 0.244 4.411 4.170 -0.005 0.000 0.295 278 I C 1.416 177.495 176.117 -0.063 0.000 1.098 278 I CA -0.416 60.836 61.300 -0.080 0.000 1.277 278 I CB 0.120 38.058 38.000 -0.104 0.000 1.434 278 I HN 0.853 nan 8.210 nan 0.000 0.498 279 A N 6.577 129.358 122.820 -0.065 0.000 2.014 279 A HA -0.070 4.247 4.320 -0.005 0.000 0.218 279 A C 0.536 178.144 177.584 0.040 0.000 1.163 279 A CA 1.076 53.087 52.037 -0.043 0.000 0.652 279 A CB 0.057 19.006 19.000 -0.085 0.000 0.808 279 A HN 0.655 nan 8.150 nan 0.000 0.449 280 Y N -0.912 119.284 120.300 -0.174 0.000 2.573 280 Y HA 0.454 5.000 4.550 -0.006 0.000 0.328 280 Y C -1.407 174.375 175.900 -0.196 0.000 1.170 280 Y CA -1.189 56.817 58.100 -0.157 0.000 1.078 280 Y CB 0.951 39.314 38.460 -0.162 0.000 1.341 280 Y HN 0.247 nan 8.280 nan 0.000 0.459 281 K N 4.772 124.648 120.400 -0.873 0.000 2.532 281 K HA 0.809 5.126 4.320 -0.005 0.000 0.265 281 K C -2.621 173.568 176.600 -0.686 0.000 0.948 281 K CA -1.090 54.836 56.287 -0.602 0.000 0.842 281 K CB 2.949 35.293 32.500 -0.260 0.000 1.392 281 K HN 0.650 nan 8.250 nan 0.000 0.436 282 L N 1.253 122.350 121.223 -0.210 0.000 2.513 282 L HA 0.498 4.835 4.340 -0.005 0.000 0.261 282 L C -3.009 173.989 176.870 0.212 0.000 0.945 282 L CA -1.367 53.496 54.840 0.039 0.000 0.848 282 L CB 2.416 44.670 42.059 0.325 0.000 1.334 282 L HN 0.543 nan 8.230 nan 0.000 0.407 283 P HA 0.098 nan 4.420 nan 0.000 0.264 283 P C 0.342 177.821 177.300 0.297 0.000 1.193 283 P CA 0.192 63.417 63.100 0.209 0.000 0.763 283 P CB 0.237 32.023 31.700 0.143 0.000 0.810 284 F N 4.728 124.789 119.950 0.185 0.000 2.115 284 F HA -0.323 4.201 4.527 -0.005 0.000 0.300 284 F C 2.059 177.927 175.800 0.112 0.000 1.092 284 F CA 2.250 60.344 58.000 0.157 0.000 1.245 284 F CB -0.470 38.556 39.000 0.043 0.000 0.995 284 F HN 0.361 nan 8.300 nan 0.000 0.481 285 A N -0.598 122.378 122.820 0.261 0.000 2.070 285 A HA -0.182 4.135 4.320 -0.005 0.000 0.220 285 A C 1.677 179.284 177.584 0.039 0.000 1.159 285 A CA 1.871 53.988 52.037 0.134 0.000 0.656 285 A CB -0.722 18.361 19.000 0.139 0.000 0.800 285 A HN 0.487 nan 8.150 nan 0.000 0.453 286 D N -1.890 118.555 120.400 0.074 0.000 2.339 286 D HA 0.113 4.750 4.640 -0.005 0.000 0.217 286 D C -0.141 176.166 176.300 0.011 0.000 1.050 286 D CA -0.035 53.997 54.000 0.054 0.000 0.856 286 D CB -0.081 40.781 40.800 0.103 0.000 0.922 286 D HN 0.420 nan 8.370 nan 0.000 0.518 287 F N 2.219 122.054 119.950 -0.193 0.000 2.467 287 F HA 0.234 4.757 4.527 -0.006 0.000 0.362 287 F C -2.021 173.534 175.800 -0.408 0.000 1.090 287 F CA -2.342 55.478 58.000 -0.300 0.000 1.202 287 F CB 0.806 39.591 39.000 -0.359 0.000 1.113 287 F HN -0.277 nan 8.300 nan 0.000 0.541 288 P HA -0.019 nan 4.420 nan 0.000 0.262 288 P C -1.153 175.888 177.300 -0.432 0.000 1.182 288 P CA 0.268 63.012 63.100 -0.593 0.000 0.761 288 P CB 0.440 31.559 31.700 -0.969 0.000 0.795 289 K N 2.321 122.523 120.400 -0.331 0.000 2.166 289 K HA 0.237 4.554 4.320 -0.005 0.000 0.245 289 K C 0.171 176.523 176.600 -0.412 0.000 0.967 289 K CA -0.569 55.515 56.287 -0.338 0.000 0.863 289 K CB 0.654 33.014 32.500 -0.233 0.000 1.107 289 K HN 0.470 nan 8.250 nan 0.000 0.436 290 D N -0.128 119.905 120.400 -0.612 0.000 2.751 290 D HA -0.184 4.453 4.640 -0.005 0.000 0.233 290 D C -0.012 175.876 176.300 -0.688 0.000 1.149 290 D CA 0.972 54.534 54.000 -0.731 0.000 0.682 290 D CB -1.596 39.069 40.800 -0.224 0.000 1.068 290 D HN 0.680 nan 8.370 nan 0.000 0.429 291 C N -3.486 115.264 119.300 -0.917 0.000 3.285 291 C HA 0.666 5.122 4.460 -0.005 0.000 0.325 291 C C -0.603 174.205 174.990 -0.303 0.000 1.304 291 C CA -1.571 57.255 59.018 -0.320 0.000 1.319 291 C CB 0.828 28.494 27.740 -0.123 0.000 1.640 291 C HN 0.209 nan 8.230 nan 0.000 0.477 292 W N 1.763 123.170 121.300 0.180 0.000 2.311 292 W HA 0.657 5.313 4.660 -0.006 0.000 0.310 292 W C 0.005 176.519 176.519 -0.009 0.000 1.274 292 W CA -0.417 57.022 57.345 0.157 0.000 1.215 292 W CB 0.762 30.420 29.460 0.330 0.000 1.227 292 W HN 0.507 nan 8.180 nan 0.000 0.523 293 I N 3.688 124.298 120.570 0.066 0.000 2.378 293 I HA 0.274 4.441 4.170 -0.005 0.000 0.291 293 I C -0.013 175.958 176.117 -0.243 0.000 0.992 293 I CA -0.628 60.556 61.300 -0.193 0.000 1.154 293 I CB 1.438 39.112 38.000 -0.543 0.000 1.315 293 I HN 0.186 nan 8.210 nan 0.000 0.448 294 T N 6.286 120.698 114.554 -0.237 0.000 2.758 294 T HA 0.501 4.848 4.350 -0.005 0.000 0.285 294 T C -0.510 173.983 174.700 -0.345 0.000 0.981 294 T CA -0.275 61.700 62.100 -0.208 0.000 0.965 294 T CB 0.418 69.293 68.868 0.011 0.000 0.927 294 T HN 0.122 nan 8.240 nan 0.000 0.448 295 F N 2.460 122.275 119.950 -0.224 0.000 2.415 295 F HA 0.490 5.013 4.527 -0.007 0.000 0.348 295 F C 1.102 176.890 175.800 -0.020 0.000 1.119 295 F CA -0.991 56.933 58.000 -0.127 0.000 1.069 295 F CB 1.263 40.104 39.000 -0.265 0.000 1.124 295 F HN 0.174 nan 8.300 nan 0.000 0.472 296 R N 2.821 123.482 120.500 0.269 0.000 2.288 296 R HA 0.599 4.936 4.340 -0.005 0.000 0.326 296 R C -1.491 174.986 176.300 0.295 0.000 0.959 296 R CA -0.682 55.553 56.100 0.224 0.000 0.834 296 R CB 1.792 32.165 30.300 0.121 0.000 1.157 296 R HN 0.384 nan 8.270 nan 0.000 0.470 297 V N 3.349 123.475 119.914 0.353 0.000 2.409 297 V HA 0.206 4.323 4.120 -0.005 0.000 0.291 297 V C -0.644 175.627 176.094 0.295 0.000 1.020 297 V CA -0.870 61.632 62.300 0.337 0.000 0.848 297 V CB 1.343 33.401 31.823 0.391 0.000 0.990 297 V HN 0.677 nan 8.190 nan 0.000 0.430 298 H N 5.072 124.202 119.070 0.100 0.000 2.466 298 H HA 0.755 5.306 4.556 -0.009 0.000 0.338 298 H C -1.011 174.267 175.328 -0.082 0.000 1.091 298 H CA -0.561 55.506 56.048 0.032 0.000 1.207 298 H CB 1.296 31.062 29.762 0.007 0.000 1.466 298 H HN 0.592 nan 8.280 nan 0.000 0.493 299 I N 4.225 124.302 120.570 -0.822 0.000 2.533 299 I HA 0.200 4.367 4.170 -0.005 0.000 0.290 299 I C -0.917 174.657 176.117 -0.905 0.000 1.056 299 I CA -0.862 59.918 61.300 -0.867 0.000 1.057 299 I CB 2.037 39.361 38.000 -1.126 0.000 1.240 299 I HN 0.564 nan 8.210 nan 0.000 0.423 300 D N 5.906 125.938 120.400 -0.613 0.000 2.460 300 D HA 0.234 4.871 4.640 -0.005 0.000 0.232 300 D C -0.876 175.272 176.300 -0.254 0.000 1.079 300 D CA -0.190 53.634 54.000 -0.293 0.000 0.864 300 D CB 0.804 41.550 40.800 -0.090 0.000 1.048 300 D HN 0.207 nan 8.370 nan 0.000 0.523 301 W N 1.600 122.891 121.300 -0.014 0.000 2.210 301 W HA 0.095 4.757 4.660 0.002 0.000 0.330 301 W C 1.197 177.723 176.519 0.012 0.000 1.334 301 W CA -0.288 57.064 57.345 0.011 0.000 1.227 301 W CB 0.293 29.845 29.460 0.155 0.000 1.178 301 W HN 0.075 nan 8.180 nan 0.000 0.560 302 T N 2.591 117.279 114.554 0.223 0.000 2.946 302 T HA 0.126 4.473 4.350 -0.005 0.000 0.311 302 T C -0.026 174.599 174.700 -0.125 0.000 1.063 302 T CA -0.402 61.666 62.100 -0.054 0.000 1.139 302 T CB 0.329 69.053 68.868 -0.241 0.000 0.994 302 T HN 0.130 nan 8.240 nan 0.000 0.547 303 V N 4.356 124.149 119.914 -0.201 0.000 2.407 303 V HA 0.367 4.484 4.120 -0.005 0.000 0.278 303 V C -0.638 175.305 176.094 -0.251 0.000 1.037 303 V CA -0.686 61.559 62.300 -0.091 0.000 0.900 303 V CB 0.213 32.034 31.823 -0.004 0.000 0.983 303 V HN 0.730 nan 8.190 nan 0.000 0.459 304 Y N 1.657 122.034 120.300 0.128 0.000 2.534 304 Y HA 0.599 5.149 4.550 0.000 0.000 0.329 304 Y C 1.306 177.252 175.900 0.077 0.000 1.154 304 Y CA -0.629 57.541 58.100 0.117 0.000 1.192 304 Y CB 1.494 40.048 38.460 0.157 0.000 1.275 304 Y HN 0.603 nan 8.280 nan 0.000 0.491 305 G N 0.880 109.809 108.800 0.215 0.000 3.518 305 G HA2 0.243 4.200 3.960 -0.005 0.000 0.273 305 G HA3 0.243 4.200 3.960 -0.005 0.000 0.273 305 G C 0.200 175.086 174.900 -0.024 0.000 1.199 305 G CA -0.174 44.974 45.100 0.078 0.000 0.899 305 G HN 0.708 nan 8.290 nan 0.000 0.533 306 K N -0.855 119.541 120.400 -0.006 0.000 1.699 306 K HA -0.320 3.997 4.320 -0.005 0.000 0.127 306 K C 1.444 177.611 176.600 -0.722 0.000 1.157 306 K CA 1.881 57.937 56.287 -0.385 0.000 0.341 306 K CB -0.764 31.433 32.500 -0.504 0.000 0.645 306 K HN 0.197 nan 8.250 nan 0.000 0.848 307 E N 0.592 120.133 120.200 -1.097 0.000 2.209 307 E HA -0.126 4.221 4.350 -0.005 0.000 0.196 307 E C 1.843 178.239 176.600 -0.340 0.000 0.993 307 E CA 1.575 57.433 56.400 -0.904 0.000 0.819 307 E CB -0.178 29.121 29.700 -0.669 0.000 0.745 307 E HN 0.511 nan 8.360 nan 0.000 0.477 308 A N 0.629 123.317 122.820 -0.219 0.000 2.015 308 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 308 A C 0.571 178.169 177.584 0.024 0.000 1.163 308 A CA 1.137 53.132 52.037 -0.070 0.000 0.646 308 A CB -0.324 18.648 19.000 -0.046 0.000 0.806 308 A HN 0.303 nan 8.150 nan 0.000 0.448 309 E N -0.507 119.722 120.200 0.050 0.000 2.637 309 E HA -0.174 4.173 4.350 -0.005 0.000 0.265 309 E C 0.071 176.807 176.600 0.226 0.000 1.073 309 E CA 0.558 57.067 56.400 0.181 0.000 0.778 309 E CB -2.581 27.259 29.700 0.233 0.000 1.362 309 E HN 0.836 nan 8.360 nan 0.000 0.413 310 T N -2.164 112.492 114.554 0.171 0.000 2.944 310 T HA 0.625 4.972 4.350 -0.005 0.000 0.284 310 T C 0.373 175.174 174.700 0.167 0.000 1.010 310 T CA -1.011 61.178 62.100 0.147 0.000 1.025 310 T CB 1.656 70.572 68.868 0.079 0.000 1.079 310 T HN 0.073 nan 8.240 nan 0.000 0.516 311 I N 3.317 123.949 120.570 0.102 0.000 2.287 311 I HA 0.160 4.327 4.170 -0.005 0.000 0.290 311 I C 1.275 177.381 176.117 -0.018 0.000 1.069 311 I CA -0.485 60.821 61.300 0.011 0.000 1.237 311 I CB 0.587 38.588 38.000 0.002 0.000 1.418 311 I HN 0.598 nan 8.210 nan 0.000 0.481 312 V N 5.810 125.702 119.914 -0.036 0.000 2.453 312 V HA -0.037 4.080 4.120 -0.005 0.000 0.247 312 V C 1.003 177.076 176.094 -0.034 0.000 1.048 312 V CA 1.292 63.581 62.300 -0.019 0.000 1.049 312 V CB -0.254 31.569 31.823 -0.001 0.000 0.672 312 V HN 0.705 nan 8.190 nan 0.000 0.457 313 K N -0.118 120.241 120.400 -0.069 0.000 2.565 313 K HA 0.358 4.675 4.320 -0.005 0.000 0.251 313 K C -3.073 173.477 176.600 -0.084 0.000 0.956 313 K CA -1.697 54.558 56.287 -0.053 0.000 0.809 313 K CB 2.650 35.136 32.500 -0.025 0.000 1.267 313 K HN -0.059 nan 8.250 nan 0.000 0.438 314 P HA 0.093 nan 4.420 nan 0.000 0.271 314 P C -0.326 176.941 177.300 -0.055 0.000 1.233 314 P CA -0.208 62.854 63.100 -0.063 0.000 0.789 314 P CB 0.746 32.423 31.700 -0.038 0.000 0.951 315 G N 0.075 108.841 108.800 -0.056 0.000 2.568 315 G HA2 0.643 4.600 3.960 -0.005 0.000 0.293 315 G HA3 0.643 4.600 3.960 -0.005 0.000 0.293 315 G C -1.045 173.809 174.900 -0.076 0.000 1.347 315 G CA -0.400 44.663 45.100 -0.063 0.000 1.039 315 G HN 0.520 nan 8.290 nan 0.000 0.523 316 M N -0.765 118.760 119.600 -0.124 0.000 2.365 316 M HA 0.700 5.176 4.480 -0.005 0.000 0.287 316 M C -2.355 173.843 176.300 -0.170 0.000 1.154 316 M CA -0.780 54.460 55.300 -0.100 0.000 0.941 316 M CB 2.177 34.758 32.600 -0.031 0.000 1.704 316 M HN 0.586 nan 8.290 nan 0.000 0.479 317 L N 3.429 124.579 121.223 -0.123 0.000 2.410 317 L HA 0.839 5.176 4.340 -0.005 0.000 0.270 317 L C -1.946 174.905 176.870 -0.031 0.000 0.983 317 L CA 0.221 54.976 54.840 -0.141 0.000 0.822 317 L CB 2.081 44.035 42.059 -0.174 0.000 1.285 317 L HN 0.924 nan 8.230 nan 0.000 0.409 318 D N 3.045 123.465 120.400 0.033 0.000 2.863 318 D HA 0.699 5.336 4.640 -0.005 0.000 0.245 318 D C -1.780 174.622 176.300 0.169 0.000 1.211 318 D CA -0.190 53.887 54.000 0.129 0.000 0.888 318 D CB 2.052 42.970 40.800 0.196 0.000 1.483 318 D HN 0.353 nan 8.370 nan 0.000 0.533 319 V N 4.169 124.203 119.914 0.201 0.000 2.686 319 V HA 0.611 4.728 4.120 -0.005 0.000 0.306 319 V C -0.454 175.803 176.094 0.273 0.000 1.065 319 V CA -0.908 61.545 62.300 0.256 0.000 0.894 319 V CB 1.839 33.811 31.823 0.249 0.000 1.004 319 V HN 0.495 nan 8.190 nan 0.000 0.424 320 R N 4.130 124.779 120.500 0.248 0.000 2.637 320 R HA 0.644 4.981 4.340 -0.005 0.000 0.291 320 R C -0.865 175.547 176.300 0.187 0.000 0.963 320 R CA -0.701 55.487 56.100 0.145 0.000 0.901 320 R CB 2.381 32.684 30.300 0.006 0.000 1.160 320 R HN 0.784 nan 8.270 nan 0.000 0.457 321 M N 2.618 122.276 119.600 0.097 0.000 2.085 321 M HA 0.285 4.762 4.480 -0.005 0.000 0.309 321 M C -1.525 174.736 176.300 -0.065 0.000 0.947 321 M CA -0.508 54.765 55.300 -0.045 0.000 0.918 321 M CB 1.140 33.773 32.600 0.056 0.000 1.504 321 M HN 0.381 nan 8.290 nan 0.000 0.420 322 D N 4.914 125.238 120.400 -0.127 0.000 2.256 322 D HA 0.664 5.301 4.640 -0.005 0.000 0.246 322 D C -1.470 174.828 176.300 -0.003 0.000 1.042 322 D CA 0.413 54.343 54.000 -0.117 0.000 0.841 322 D CB 1.265 42.010 40.800 -0.092 0.000 1.223 322 D HN 0.536 nan 8.370 nan 0.000 0.470 323 Y N -1.579 118.636 120.300 -0.142 0.000 2.741 323 Y HA 0.432 4.978 4.550 -0.006 0.000 0.339 323 Y C -1.567 174.291 175.900 -0.070 0.000 1.226 323 Y CA -1.273 56.759 58.100 -0.114 0.000 1.072 323 Y CB 0.738 39.076 38.460 -0.204 0.000 1.331 323 Y HN 0.003 nan 8.280 nan 0.000 0.453 324 Q N 1.696 121.573 119.800 0.127 0.000 2.278 324 Q HA 0.453 4.790 4.340 -0.005 0.000 0.257 324 Q C -1.300 174.766 176.000 0.110 0.000 0.928 324 Q CA -0.408 55.426 55.803 0.052 0.000 0.932 324 Q CB 2.103 30.884 28.738 0.071 0.000 1.221 324 Q HN 0.757 nan 8.270 nan 0.000 0.434 325 E N 2.107 122.330 120.200 0.039 0.000 2.263 325 E HA 0.175 4.522 4.350 -0.005 0.000 0.268 325 E C -0.896 175.715 176.600 0.019 0.000 0.884 325 E CA -0.260 56.180 56.400 0.067 0.000 0.766 325 E CB 0.655 30.427 29.700 0.121 0.000 1.196 325 E HN 0.385 nan 8.360 nan 0.000 0.416 326 Q N 2.443 122.257 119.800 0.022 0.000 2.481 326 Q HA -0.243 4.094 4.340 -0.005 0.000 0.258 326 Q C 0.779 176.783 176.000 0.006 0.000 0.961 326 Q CA 1.456 57.265 55.803 0.011 0.000 1.121 326 Q CB -2.162 26.579 28.738 0.005 0.000 1.503 326 Q HN 1.355 nan 8.270 nan 0.000 0.544 327 G N -0.710 108.096 108.800 0.010 0.000 2.179 327 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.260 327 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.260 327 G C 0.094 174.990 174.900 -0.007 0.000 0.977 327 G CA 0.805 45.909 45.100 0.007 0.000 0.641 327 G HN 0.375 nan 8.290 nan 0.000 0.533 328 K N 0.083 120.471 120.400 -0.020 0.000 2.118 328 K HA 0.555 4.872 4.320 -0.005 0.000 0.254 328 K C 0.122 176.677 176.600 -0.075 0.000 0.961 328 K CA -0.843 55.419 56.287 -0.042 0.000 0.876 328 K CB 1.724 34.197 32.500 -0.046 0.000 1.077 328 K HN 0.125 nan 8.250 nan 0.000 0.440 329 K N 2.043 122.390 120.400 -0.087 0.000 2.297 329 K HA 0.207 4.524 4.320 -0.005 0.000 0.286 329 K C -1.061 175.420 176.600 -0.198 0.000 1.053 329 K CA -0.393 55.819 56.287 -0.127 0.000 0.940 329 K CB 0.679 33.123 32.500 -0.093 0.000 1.019 329 K HN 0.303 nan 8.250 nan 0.000 0.475 330 V N 2.730 122.436 119.914 -0.345 0.000 2.555 330 V HA 0.379 4.496 4.120 -0.005 0.000 0.302 330 V C -0.679 175.135 176.094 -0.466 0.000 1.038 330 V CA -0.786 61.229 62.300 -0.474 0.000 0.887 330 V CB 1.742 33.064 31.823 -0.835 0.000 0.991 330 V HN 0.823 nan 8.190 nan 0.000 0.434 331 S N 4.205 119.729 115.700 -0.293 0.000 2.775 331 S HA 0.497 4.964 4.470 -0.005 0.000 0.277 331 S C -0.937 173.601 174.600 -0.104 0.000 1.156 331 S CA -0.798 57.288 58.200 -0.189 0.000 1.081 331 S CB 0.523 63.641 63.200 -0.136 0.000 1.054 331 S HN 0.592 nan 8.310 nan 0.000 0.482 332 K N 3.343 123.716 120.400 -0.046 0.000 2.240 332 K HA 0.241 4.558 4.320 -0.005 0.000 0.271 332 K C -0.538 176.115 176.600 0.088 0.000 1.018 332 K CA -0.705 55.607 56.287 0.040 0.000 0.874 332 K CB 0.855 33.412 32.500 0.095 0.000 1.098 332 K HN 0.660 nan 8.250 nan 0.000 0.458 333 H N 4.850 123.914 119.070 -0.011 0.000 2.799 333 H HA 0.088 4.641 4.556 -0.005 0.000 0.225 333 H C 1.272 176.574 175.328 -0.043 0.000 1.904 333 H CA -0.551 55.491 56.048 -0.011 0.000 1.344 333 H CB -0.668 29.091 29.762 -0.004 0.000 1.744 333 H HN 0.622 nan 8.280 nan 0.000 0.542 334 I N -0.507 120.074 120.570 0.018 0.000 2.454 334 I HA -0.066 4.101 4.170 -0.005 0.000 0.254 334 I C -0.174 175.802 176.117 -0.234 0.000 1.156 334 I CA 0.602 61.717 61.300 -0.307 0.000 1.433 334 I CB 0.103 37.580 38.000 -0.871 0.000 1.082 334 I HN 0.011 nan 8.210 nan 0.000 0.432 335 V N 3.005 122.866 119.914 -0.088 0.000 2.419 335 V HA 0.290 4.407 4.120 -0.005 0.000 0.287 335 V C -0.605 175.420 176.094 -0.115 0.000 1.017 335 V CA -0.555 61.702 62.300 -0.071 0.000 0.844 335 V CB 0.973 32.772 31.823 -0.039 0.000 1.011 335 V HN 0.277 nan 8.190 nan 0.000 0.429 336 N N 4.057 122.592 118.700 -0.275 0.000 2.521 336 N HA 0.162 4.899 4.740 -0.005 0.000 0.236 336 N C 0.429 175.833 175.510 -0.177 0.000 1.067 336 N CA -0.089 52.668 53.050 -0.489 0.000 0.939 336 N CB -0.190 37.948 38.487 -0.583 0.000 1.201 336 N HN 0.696 nan 8.380 nan 0.000 0.511 337 N N 1.288 119.962 118.700 -0.043 0.000 2.700 337 N HA -0.218 4.519 4.740 -0.005 0.000 0.265 337 N C -1.009 174.487 175.510 -0.023 0.000 0.975 337 N CA 0.682 53.735 53.050 0.006 0.000 0.800 337 N CB -0.334 38.167 38.487 0.023 0.000 0.908 337 N HN 0.550 nan 8.380 nan 0.000 0.551 338 E N 1.010 121.188 120.200 -0.036 0.000 2.259 338 E HA 0.049 4.396 4.350 -0.005 0.000 0.281 338 E C 0.590 177.166 176.600 -0.040 0.000 1.037 338 E CA -0.287 56.088 56.400 -0.041 0.000 0.854 338 E CB 0.934 30.605 29.700 -0.048 0.000 1.051 338 E HN 0.285 nan 8.360 nan 0.000 0.409 339 K N 3.778 124.158 120.400 -0.033 0.000 2.401 339 K HA 0.296 4.613 4.320 -0.005 0.000 0.278 339 K C -0.298 176.279 176.600 -0.039 0.000 1.018 339 K CA 0.023 56.290 56.287 -0.033 0.000 0.981 339 K CB 0.476 32.962 32.500 -0.024 0.000 0.933 339 K HN 0.570 nan 8.250 nan 0.000 0.477 340 I N 3.460 124.003 120.570 -0.045 0.000 3.021 340 I HA 0.192 4.359 4.170 -0.005 0.000 0.305 340 I C -1.716 174.382 176.117 -0.033 0.000 1.434 340 I CA -0.976 60.299 61.300 -0.042 0.000 0.969 340 I CB 1.556 39.519 38.000 -0.061 0.000 1.328 340 I HN 0.553 nan 8.210 nan 0.000 0.486 341 L N 6.426 127.646 121.223 -0.005 0.000 2.264 341 L HA 0.588 4.925 4.340 -0.005 0.000 0.289 341 L C -0.649 176.260 176.870 0.065 0.000 1.044 341 L CA -0.383 54.477 54.840 0.033 0.000 0.807 341 L CB 1.328 43.428 42.059 0.069 0.000 1.192 341 L HN 0.406 nan 8.230 nan 0.000 0.425 342 I N 3.287 123.919 120.570 0.103 0.000 2.611 342 I HA 0.717 4.884 4.170 -0.005 0.000 0.287 342 I C -0.248 176.072 176.117 0.339 0.000 1.184 342 I CA 0.165 61.549 61.300 0.139 0.000 1.054 342 I CB 1.552 39.522 38.000 -0.049 0.000 1.257 342 I HN 0.725 nan 8.210 nan 0.000 0.435 343 G N 6.454 115.466 108.800 0.354 0.000 2.325 343 G HA2 0.198 4.155 3.960 -0.005 0.000 0.285 343 G HA3 0.198 4.155 3.960 -0.005 0.000 0.285 343 G C -1.814 173.289 174.900 0.339 0.000 1.303 343 G CA -1.082 44.238 45.100 0.368 0.000 0.970 343 G HN 0.667 nan 8.290 nan 0.000 0.490 344 R N -0.460 120.211 120.500 0.285 0.000 2.673 344 R HA 0.448 4.785 4.340 -0.005 0.000 0.281 344 R C -0.865 175.141 176.300 -0.489 0.000 0.991 344 R CA -1.053 54.954 56.100 -0.155 0.000 0.896 344 R CB 1.770 32.077 30.300 0.011 0.000 1.201 344 R HN 0.447 nan 8.270 nan 0.000 0.457 345 N N 2.081 120.349 118.700 -0.721 0.000 2.895 345 N HA 0.055 4.792 4.740 -0.005 0.000 0.277 345 N C -1.363 174.097 175.510 -0.082 0.000 1.185 345 N CA 0.357 53.169 53.050 -0.396 0.000 1.106 345 N CB 0.080 38.446 38.487 -0.201 0.000 1.422 345 N HN 0.426 nan 8.380 nan 0.000 0.521 346 D N 0.028 120.385 120.400 -0.071 0.000 2.533 346 D HA 0.264 4.901 4.640 -0.005 0.000 0.247 346 D C 0.969 177.261 176.300 -0.013 0.000 1.056 346 D CA -0.512 53.402 54.000 -0.144 0.000 1.054 346 D CB 0.975 41.637 40.800 -0.229 0.000 1.400 346 D HN 0.112 nan 8.370 nan 0.000 0.533 347 E N -0.033 120.131 120.200 -0.060 0.000 2.076 347 E HA -0.011 4.336 4.350 -0.005 0.000 0.190 347 E C -0.164 176.392 176.600 -0.073 0.000 0.979 347 E CA 0.918 57.323 56.400 0.009 0.000 0.807 347 E CB 0.178 29.873 29.700 -0.007 0.000 0.761 347 E HN 0.408 nan 8.360 nan 0.000 0.454 348 D N -0.506 119.799 120.400 -0.159 0.000 2.388 348 D HA 0.282 4.919 4.640 -0.005 0.000 0.254 348 D C 0.617 176.678 176.300 -0.400 0.000 1.111 348 D CA -0.098 53.777 54.000 -0.208 0.000 0.993 348 D CB 1.243 41.934 40.800 -0.183 0.000 1.118 348 D HN -0.019 nan 8.370 nan 0.000 0.502 349 G N -0.722 107.805 108.800 -0.455 0.000 2.928 349 G HA2 0.377 4.334 3.960 -0.005 0.000 0.163 349 G HA3 0.377 4.334 3.960 -0.005 0.000 0.163 349 G C -0.964 173.293 174.900 -1.072 0.000 1.573 349 G CA 0.036 44.627 45.100 -0.848 0.000 1.084 349 G HN 0.445 nan 8.290 nan 0.000 0.569 350 Y N -1.570 118.599 120.300 -0.218 0.000 2.576 350 Y HA 0.589 5.136 4.550 -0.004 0.000 0.346 350 Y C -0.732 175.268 175.900 0.167 0.000 1.018 350 Y CA -1.115 56.911 58.100 -0.124 0.000 1.050 350 Y CB 2.046 40.227 38.460 -0.465 0.000 1.280 350 Y HN 0.697 nan 8.280 nan 0.000 0.474 351 Y N -0.477 119.949 120.300 0.211 0.000 2.576 351 Y HA 0.728 5.275 4.550 -0.005 0.000 0.346 351 Y C -1.656 174.334 175.900 0.150 0.000 1.018 351 Y CA -2.596 55.635 58.100 0.217 0.000 1.050 351 Y CB 1.135 39.674 38.460 0.131 0.000 1.280 351 Y HN 0.563 nan 8.280 nan 0.000 0.474 352 F N 2.691 122.626 119.950 -0.026 0.000 2.379 352 F HA 0.711 5.234 4.527 -0.006 0.000 0.332 352 F C -0.741 174.866 175.800 -0.321 0.000 1.096 352 F CA -0.459 57.238 58.000 -0.505 0.000 1.105 352 F CB 1.042 39.641 39.000 -0.670 0.000 1.189 352 F HN 0.587 nan 8.300 nan 0.000 0.515 353 K N 6.428 126.006 120.400 -1.371 0.000 2.527 353 K HA 0.444 4.761 4.320 -0.005 0.000 0.260 353 K C -1.616 174.235 176.600 -1.247 0.000 0.937 353 K CA -0.756 55.020 56.287 -0.852 0.000 0.826 353 K CB 2.814 35.042 32.500 -0.452 0.000 1.359 353 K HN 0.701 nan 8.250 nan 0.000 0.434 354 F N -1.645 117.853 119.950 -0.753 0.000 2.626 354 F HA 0.842 5.365 4.527 -0.006 0.000 0.311 354 F C 0.051 175.433 175.800 -0.698 0.000 1.088 354 F CA -0.748 56.842 58.000 -0.683 0.000 0.949 354 F CB 2.105 40.826 39.000 -0.466 0.000 1.322 354 F HN 0.734 nan 8.300 nan 0.000 0.461 355 G N 1.526 109.999 108.800 -0.545 0.000 2.286 355 G HA2 0.146 4.103 3.960 -0.005 0.000 0.118 355 G HA3 0.146 4.103 3.960 -0.005 0.000 0.118 355 G C -2.012 172.651 174.900 -0.395 0.000 1.267 355 G CA -0.581 43.720 45.100 -1.331 0.000 1.171 355 G HN 0.816 nan 8.290 nan 0.000 0.465 356 I N 0.881 121.309 120.570 -0.237 0.000 2.466 356 I HA 0.479 4.646 4.170 -0.005 0.000 0.289 356 I C -1.346 174.873 176.117 0.170 0.000 1.026 356 I CA -0.588 60.750 61.300 0.063 0.000 1.078 356 I CB 2.266 40.270 38.000 0.006 0.000 1.249 356 I HN 0.589 nan 8.210 nan 0.000 0.429 357 Y N 6.848 127.182 120.300 0.056 0.000 2.594 357 Y HA 0.428 4.974 4.550 -0.006 0.000 0.338 357 Y C -0.185 175.768 175.900 0.088 0.000 1.019 357 Y CA -1.007 57.124 58.100 0.051 0.000 1.306 357 Y CB 0.840 39.316 38.460 0.025 0.000 1.094 357 Y HN 0.547 nan 8.280 nan 0.000 0.534 358 R N 5.607 126.117 120.500 0.017 0.000 2.248 358 R HA 0.449 4.786 4.340 -0.005 0.000 0.328 358 R C -0.781 175.397 176.300 -0.203 0.000 1.067 358 R CA -0.212 55.858 56.100 -0.050 0.000 0.924 358 R CB 0.401 30.712 30.300 0.018 0.000 1.013 358 R HN 0.538 nan 8.270 nan 0.000 0.454 359 V N 1.290 121.072 119.914 -0.221 0.000 3.240 359 V HA 0.769 4.886 4.120 -0.005 0.000 0.306 359 V C 0.829 176.868 176.094 -0.092 0.000 1.227 359 V CA -0.277 61.882 62.300 -0.234 0.000 1.047 359 V CB 1.109 32.739 31.823 -0.322 0.000 1.203 359 V HN 0.852 nan 8.190 nan 0.000 0.471 360 G N 0.393 109.153 108.800 -0.066 0.000 2.198 360 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.260 360 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.260 360 G C 0.324 175.215 174.900 -0.016 0.000 1.025 360 G CA 1.493 46.576 45.100 -0.029 0.000 0.769 360 G HN 2.128 nan 8.290 nan 0.000 0.507 361 D N -1.269 119.122 120.400 -0.014 0.000 2.837 361 D HA -0.171 4.466 4.640 -0.005 0.000 0.230 361 D C 0.510 176.808 176.300 -0.004 0.000 1.152 361 D CA 1.846 55.845 54.000 -0.001 0.000 0.736 361 D CB -1.090 39.715 40.800 0.008 0.000 1.084 361 D HN 1.099 nan 8.370 nan 0.000 0.429 362 S N -1.230 114.464 115.700 -0.009 0.000 2.585 362 S HA 0.604 5.070 4.470 -0.005 0.000 0.277 362 S C 1.116 175.716 174.600 0.000 0.000 1.241 362 S CA 0.342 58.539 58.200 -0.005 0.000 1.041 362 S CB 1.358 64.556 63.200 -0.003 0.000 0.987 362 S HN 0.418 nan 8.310 nan 0.000 0.512 363 T N 0.569 115.123 114.554 -0.000 0.000 3.170 363 T HA 0.278 4.625 4.350 -0.005 0.000 0.288 363 T C -0.097 174.601 174.700 -0.002 0.000 0.992 363 T CA -0.285 61.818 62.100 0.004 0.000 0.909 363 T CB -0.328 68.543 68.868 0.005 0.000 1.133 363 T HN 0.338 nan 8.240 nan 0.000 0.530 364 V N 3.817 123.726 119.914 -0.008 0.000 2.529 364 V HA 0.250 4.367 4.120 -0.005 0.000 0.292 364 V C -2.071 174.014 176.094 -0.014 0.000 1.028 364 V CA -1.503 60.786 62.300 -0.019 0.000 1.074 364 V CB 0.388 32.192 31.823 -0.032 0.000 0.958 364 V HN 0.304 nan 8.190 nan 0.000 0.481 365 P HA 0.128 nan 4.420 nan 0.000 0.265 365 P C -0.802 176.481 177.300 -0.029 0.000 1.187 365 P CA 0.219 63.307 63.100 -0.020 0.000 0.766 365 P CB 0.479 32.162 31.700 -0.028 0.000 0.820 366 V N 3.224 123.113 119.914 -0.042 0.000 2.638 366 V HA 0.525 4.642 4.120 -0.005 0.000 0.306 366 V C -0.547 175.436 176.094 -0.184 0.000 1.052 366 V CA -0.327 61.916 62.300 -0.096 0.000 0.885 366 V CB 2.149 33.917 31.823 -0.092 0.000 0.999 366 V HN 0.741 nan 8.190 nan 0.000 0.424 367 C N 6.654 125.818 119.300 -0.227 0.000 2.871 367 C HA 0.857 5.314 4.460 -0.005 0.000 0.378 367 C C -1.328 173.594 174.990 -0.113 0.000 1.052 367 C CA -0.670 58.224 59.018 -0.206 0.000 1.250 367 C CB 0.257 27.965 27.740 -0.054 0.000 1.689 367 C HN 1.018 nan 8.230 nan 0.000 0.506 368 Y N 2.968 123.325 120.300 0.095 0.000 2.750 368 Y HA 0.674 5.222 4.550 -0.004 0.000 0.335 368 Y C -0.962 175.001 175.900 0.104 0.000 1.252 368 Y CA -1.058 57.081 58.100 0.064 0.000 1.064 368 Y CB 0.718 39.182 38.460 0.007 0.000 1.321 368 Y HN 0.509 nan 8.280 nan 0.000 0.451 369 N N 0.440 119.337 118.700 0.328 0.000 2.319 369 N HA 0.779 5.516 4.740 -0.005 0.000 0.305 369 N C -1.702 173.961 175.510 0.256 0.000 1.103 369 N CA -0.604 52.603 53.050 0.262 0.000 0.815 369 N CB 2.216 40.760 38.487 0.095 0.000 1.288 369 N HN 0.645 nan 8.380 nan 0.000 0.493 370 L N 0.674 122.090 121.223 0.322 0.000 2.350 370 L HA 0.993 5.330 4.340 -0.005 0.000 0.260 370 L C -0.472 176.540 176.870 0.236 0.000 1.015 370 L CA -0.623 54.288 54.840 0.119 0.000 0.821 370 L CB 2.011 43.630 42.059 -0.734 0.000 1.370 370 L HN 0.708 nan 8.230 nan 0.000 0.416 371 A N 0.220 123.178 122.820 0.230 0.000 2.438 371 A HA 0.626 4.943 4.320 -0.005 0.000 0.301 371 A C 0.079 177.872 177.584 0.348 0.000 1.101 371 A CA -0.084 52.126 52.037 0.289 0.000 0.621 371 A CB 0.291 19.187 19.000 -0.174 0.000 1.350 371 A HN 1.369 nan 8.150 nan 0.000 0.496 372 G N -1.257 107.823 108.800 0.466 0.000 2.366 372 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.299 372 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.299 372 G C -0.057 175.159 174.900 0.526 0.000 1.020 372 G CA 1.022 46.438 45.100 0.526 0.000 1.026 372 G HN 2.035 nan 8.290 nan 0.000 0.512 373 Y N 1.251 121.874 120.300 0.538 0.000 2.346 373 Y HA 0.527 5.074 4.550 -0.005 0.000 0.330 373 Y C 0.575 176.529 175.900 0.090 0.000 1.178 373 Y CA -0.366 57.922 58.100 0.313 0.000 1.331 373 Y CB 1.251 39.893 38.460 0.303 0.000 1.253 373 Y HN 0.894 nan 8.280 nan 0.000 0.529 374 S N 4.338 119.455 115.700 -0.973 0.000 2.543 374 S HA 0.621 5.088 4.470 -0.005 0.000 0.274 374 S C -1.710 172.355 174.600 -0.890 0.000 1.149 374 S CA -1.014 56.752 58.200 -0.723 0.000 0.866 374 S CB 1.767 64.820 63.200 -0.245 0.000 1.111 374 S HN 0.800 nan 8.310 nan 0.000 0.457 375 E N 1.269 121.112 120.200 -0.595 0.000 2.356 375 E HA 0.813 5.160 4.350 -0.005 0.000 0.275 375 E C -0.855 175.596 176.600 -0.248 0.000 0.904 375 E CA -1.239 54.896 56.400 -0.442 0.000 0.757 375 E CB 2.133 31.600 29.700 -0.388 0.000 1.232 375 E HN 0.978 nan 8.360 nan 0.000 0.442 376 R N 1.411 121.778 120.500 -0.221 0.000 2.766 376 R HA 0.535 4.872 4.340 -0.005 0.000 0.270 376 R C -1.063 175.182 176.300 -0.092 0.000 1.035 376 R CA -1.080 54.948 56.100 -0.119 0.000 0.911 376 R CB 0.770 31.020 30.300 -0.084 0.000 1.243 376 R HN 0.450 nan 8.270 nan 0.000 0.460 377 L N 0.352 121.553 121.223 -0.038 0.000 2.439 377 L HA 0.567 4.904 4.340 -0.005 0.000 0.259 377 L C 0.245 177.127 176.870 0.021 0.000 1.129 377 L CA -0.718 54.122 54.840 0.001 0.000 0.803 377 L CB 0.762 42.827 42.059 0.011 0.000 1.161 377 L HN 0.637 nan 8.230 nan 0.000 0.462 378 E N 0.000 120.238 120.200 0.063 0.000 2.725 378 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 378 E CA 0.000 56.432 56.400 0.054 0.000 0.976 378 E CB 0.000 29.736 29.700 0.059 0.000 0.812 378 E HN 0.000 nan 8.360 nan 0.000 0.440