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 1zmd_1_H DATA FIRST_RESID 4 DATA SEQUENCE PIDADVTVIG SGPGGYVAAI KAAQLGFKTV CIEKNETLGG TCLNVGCIPS DATA SEQUENCE KALLNNSHYY HMAHGTDFAS RGIEMSEVRL NLDKMMEQKS TAVKALTGGI DATA SEQUENCE AHLFKQNKVV HVNGYGKITG KNQVTATKAD GGTQVIDTKN ILIATGSEVT DATA SEQUENCE PFPGITIDED TIVSSTGALS LKKVPEKMVV IGAGVIGVEL GSVWQRLGAD DATA SEQUENCE VTAVEFLGHV GGVGIDMEIS KNFQRILQKQ GFKFKLNTKV TGATKKSDGK DATA SEQUENCE IDVSIEAASG GKAEVITCDV LLVCIGRRPF TKNLGLEELG IELDPRGRIP DATA SEQUENCE VNTRFQTKIP NIYAIGDVVA GPMLAHKAED EGIICVEGMA GGAVHIDYNC DATA SEQUENCE VPSVIYTHPE VAWVGKSEEQ LKEEGIEYKV GKFPFAANSR AKTNADTDGM DATA SEQUENCE VKILGQKSTD RVLGAHILGP GAGEMVNEAA LALEYGASCE DIARVCHAHP DATA SEQUENCE TLSEAFREAN LAASFGKSIN F 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.304 177.300 0.006 0.000 1.155 4 P CA 0.000 63.104 63.100 0.007 0.000 0.800 4 P CB 0.000 31.704 31.700 0.006 0.000 0.726 5 I N -0.383 120.191 120.570 0.006 0.000 2.677 5 I HA 0.748 4.918 4.170 0.000 0.000 0.305 5 I C -0.518 175.603 176.117 0.007 0.000 0.988 5 I CA -0.430 60.874 61.300 0.006 0.000 1.260 5 I CB 1.620 39.622 38.000 0.004 0.000 1.410 5 I HN 0.082 nan 8.210 nan 0.000 0.523 6 D N 3.434 123.838 120.400 0.007 0.000 2.575 6 D HA 0.789 5.429 4.640 0.000 0.000 0.236 6 D C -1.065 175.240 176.300 0.008 0.000 1.075 6 D CA -0.623 53.382 54.000 0.008 0.000 0.860 6 D CB 2.116 42.922 40.800 0.011 0.000 1.475 6 D HN 0.960 nan 8.370 nan 0.000 0.474 7 A N 1.064 123.888 122.820 0.007 0.000 2.593 7 A HA 0.493 4.813 4.320 0.000 0.000 0.290 7 A C -0.163 177.426 177.584 0.008 0.000 1.126 7 A CA -0.637 51.404 52.037 0.007 0.000 0.695 7 A CB 1.553 20.548 19.000 -0.008 0.000 1.290 7 A HN 0.428 nan 8.150 nan 0.000 0.414 8 D N -0.667 119.745 120.400 0.020 0.000 2.162 8 D HA 0.158 4.798 4.640 0.000 0.000 0.205 8 D C 0.123 176.349 176.300 -0.124 0.000 0.964 8 D CA 1.693 55.701 54.000 0.012 0.000 0.847 8 D CB 0.400 41.304 40.800 0.174 0.000 0.988 8 D HN 0.215 nan 8.370 nan 0.000 0.480 9 V N 0.660 120.490 119.914 -0.140 0.000 2.623 9 V HA 0.303 4.423 4.120 0.000 0.000 0.304 9 V C -0.458 175.569 176.094 -0.113 0.000 1.054 9 V CA -0.582 61.594 62.300 -0.206 0.000 0.882 9 V CB 2.238 33.844 31.823 -0.361 0.000 1.002 9 V HN -0.146 nan 8.190 nan 0.000 0.424 10 T N 4.262 118.766 114.554 -0.082 0.000 2.791 10 T HA 0.505 4.855 4.350 0.000 0.000 0.288 10 T C -0.352 174.325 174.700 -0.039 0.000 0.999 10 T CA -0.352 61.719 62.100 -0.048 0.000 0.952 10 T CB 1.435 70.291 68.868 -0.019 0.000 0.938 10 T HN 0.342 nan 8.240 nan 0.000 0.444 11 V N 5.539 125.428 119.914 -0.042 0.000 2.383 11 V HA 0.411 4.531 4.120 0.000 0.000 0.275 11 V C 0.166 176.266 176.094 0.010 0.000 1.036 11 V CA -0.749 61.537 62.300 -0.023 0.000 0.889 11 V CB 0.846 32.649 31.823 -0.033 0.000 0.985 11 V HN 0.804 nan 8.190 nan 0.000 0.459 12 I N 5.053 125.634 120.570 0.018 0.000 2.291 12 I HA 0.696 4.867 4.170 0.000 0.000 0.290 12 I C 0.768 176.902 176.117 0.028 0.000 1.050 12 I CA 0.114 61.429 61.300 0.024 0.000 1.245 12 I CB 0.801 38.814 38.000 0.021 0.000 1.405 12 I HN 0.869 nan 8.210 nan 0.000 0.478 13 G N 3.716 112.539 108.800 0.039 0.000 2.841 13 G HA2 -0.060 3.900 3.960 0.000 0.000 0.684 13 G HA3 -0.060 3.900 3.960 0.000 0.000 0.684 13 G C -0.161 174.790 174.900 0.084 0.000 1.273 13 G CA -0.315 44.810 45.100 0.042 0.000 0.811 13 G HN 0.670 nan 8.290 nan 0.000 0.631 14 S N 0.779 116.531 115.700 0.086 0.000 2.651 14 S HA 0.622 5.092 4.470 0.000 0.000 0.246 14 S C 1.186 175.875 174.600 0.147 0.000 1.039 14 S CA 0.667 58.955 58.200 0.147 0.000 1.013 14 S CB 0.658 63.900 63.200 0.070 0.000 0.861 14 S HN 1.843 nan 8.310 nan 0.000 0.485 15 G N 2.232 111.102 108.800 0.116 0.000 2.535 15 G HA2 0.462 4.422 3.960 0.000 0.000 0.282 15 G HA3 0.462 4.422 3.960 0.000 0.000 0.282 15 G C -1.663 173.356 174.900 0.199 0.000 1.350 15 G CA -1.720 43.453 45.100 0.122 0.000 1.039 15 G HN 0.145 nan 8.290 nan 0.000 0.509 16 P HA -0.181 nan 4.420 nan 0.000 0.217 16 P C 2.037 179.225 177.300 -0.187 0.000 1.158 16 P CA 2.213 65.311 63.100 -0.003 0.000 0.887 16 P CB -0.059 31.643 31.700 0.003 0.000 0.792 17 G N -0.792 107.947 108.800 -0.102 0.000 2.453 17 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 17 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 17 G C 1.830 176.655 174.900 -0.124 0.000 1.201 17 G CA 1.063 46.085 45.100 -0.131 0.000 0.784 17 G HN 0.383 nan 8.290 nan 0.000 0.545 18 G N 0.293 109.070 108.800 -0.038 0.000 2.421 18 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 18 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 18 G C 1.742 176.700 174.900 0.096 0.000 1.171 18 G CA 1.409 46.521 45.100 0.019 0.000 0.775 18 G HN 0.630 nan 8.290 nan 0.000 0.543 19 Y N 0.828 121.197 120.300 0.114 0.000 2.293 19 Y HA 0.079 4.629 4.550 0.000 0.000 0.291 19 Y C 2.353 178.383 175.900 0.216 0.000 1.137 19 Y CA 1.032 59.289 58.100 0.262 0.000 1.202 19 Y CB -0.631 37.852 38.460 0.039 0.000 0.990 19 Y HN 0.015 nan 8.280 nan 0.000 0.537 20 V N 1.231 120.754 119.914 -0.651 0.000 2.379 20 V HA -0.196 3.924 4.120 0.000 0.000 0.245 20 V C 2.860 178.849 176.094 -0.176 0.000 1.044 20 V CA 1.622 63.619 62.300 -0.505 0.000 1.036 20 V CB -1.344 30.149 31.823 -0.550 0.000 0.664 20 V HN 0.626 nan 8.190 nan 0.000 0.453 21 A N 0.170 122.899 122.820 -0.151 0.000 1.877 21 A HA -0.154 4.166 4.320 0.000 0.000 0.216 21 A C 2.448 179.996 177.584 -0.060 0.000 1.186 21 A CA 2.185 54.157 52.037 -0.108 0.000 0.620 21 A CB -0.868 18.059 19.000 -0.122 0.000 0.822 21 A HN 0.557 nan 8.150 nan 0.000 0.443 22 A N -0.015 122.788 122.820 -0.028 0.000 1.865 22 A HA -0.156 4.164 4.320 0.000 0.000 0.217 22 A C 2.153 179.715 177.584 -0.037 0.000 1.191 22 A CA 1.728 53.723 52.037 -0.070 0.000 0.623 22 A CB -0.714 18.182 19.000 -0.173 0.000 0.826 22 A HN 0.504 nan 8.150 nan 0.000 0.444 23 I N -0.832 119.777 120.570 0.065 0.000 2.127 23 I HA -0.268 3.902 4.170 0.000 0.000 0.241 23 I C 2.552 178.693 176.117 0.040 0.000 1.075 23 I CA 1.947 63.302 61.300 0.091 0.000 1.334 23 I CB -0.189 37.920 38.000 0.183 0.000 1.040 23 I HN 0.252 nan 8.210 nan 0.000 0.405 24 K N 1.350 121.761 120.400 0.018 0.000 2.097 24 K HA -0.128 4.192 4.320 0.000 0.000 0.206 24 K C 2.009 178.636 176.600 0.045 0.000 1.049 24 K CA 1.668 57.963 56.287 0.013 0.000 0.933 24 K CB -0.420 32.072 32.500 -0.013 0.000 0.717 24 K HN 0.310 nan 8.250 nan 0.000 0.442 25 A N 0.507 123.367 122.820 0.068 0.000 1.877 25 A HA -0.077 4.243 4.320 0.000 0.000 0.216 25 A C 2.394 180.083 177.584 0.175 0.000 1.186 25 A CA 2.156 54.316 52.037 0.205 0.000 0.620 25 A CB -1.204 17.865 19.000 0.115 0.000 0.822 25 A HN 0.407 nan 8.150 nan 0.000 0.443 26 A N -0.868 121.994 122.820 0.070 0.000 1.883 26 A HA -0.253 4.067 4.320 0.000 0.000 0.217 26 A C 2.110 179.696 177.584 0.004 0.000 1.186 26 A CA 1.803 53.858 52.037 0.031 0.000 0.624 26 A CB -0.678 18.319 19.000 -0.006 0.000 0.822 26 A HN 0.644 nan 8.150 nan 0.000 0.444 27 Q N -0.790 119.013 119.800 0.006 0.000 2.291 27 Q HA -0.037 4.303 4.340 0.000 0.000 0.206 27 Q C 1.698 177.669 176.000 -0.048 0.000 0.976 27 Q CA 1.045 56.840 55.803 -0.013 0.000 0.875 27 Q CB -0.235 28.503 28.738 0.000 0.000 0.927 27 Q HN 0.691 nan 8.270 nan 0.000 0.450 28 L N -1.805 119.378 121.223 -0.065 0.000 2.509 28 L HA 0.112 4.452 4.340 0.000 0.000 0.222 28 L C 1.277 177.961 176.870 -0.311 0.000 1.123 28 L CA 0.596 55.338 54.840 -0.163 0.000 0.856 28 L CB 0.296 42.268 42.059 -0.145 0.000 0.985 28 L HN 0.433 nan 8.230 nan 0.000 0.456 29 G N -1.071 107.587 108.800 -0.237 0.000 2.255 29 G HA2 -0.228 3.732 3.960 0.000 0.000 0.196 29 G HA3 -0.228 3.732 3.960 0.000 0.000 0.196 29 G C 0.119 174.899 174.900 -0.199 0.000 0.998 29 G CA -0.694 44.262 45.100 -0.241 0.000 0.656 29 G HN 0.048 nan 8.290 nan 0.000 0.490 30 F N 1.497 121.426 119.950 -0.035 0.000 2.506 30 F HA 0.587 5.114 4.527 0.000 0.000 0.351 30 F C 0.883 176.658 175.800 -0.042 0.000 1.136 30 F CA -0.500 57.478 58.000 -0.038 0.000 1.298 30 F CB 0.934 39.905 39.000 -0.048 0.000 1.145 30 F HN -0.018 nan 8.300 nan 0.000 0.593 31 K N 2.224 122.731 120.400 0.178 0.000 2.285 31 K HA 0.296 4.616 4.320 0.000 0.000 0.286 31 K C -0.915 175.718 176.600 0.054 0.000 1.072 31 K CA -0.122 56.209 56.287 0.074 0.000 0.913 31 K CB 0.129 32.661 32.500 0.053 0.000 1.067 31 K HN 0.644 nan 8.250 nan 0.000 0.479 32 T N 3.248 117.805 114.554 0.005 0.000 2.856 32 T HA 0.535 4.885 4.350 0.000 0.000 0.283 32 T C -0.930 173.716 174.700 -0.089 0.000 1.008 32 T CA -0.719 61.355 62.100 -0.045 0.000 0.997 32 T CB 1.528 70.357 68.868 -0.064 0.000 0.992 32 T HN 0.268 nan 8.240 nan 0.000 0.454 33 V N 1.686 121.547 119.914 -0.089 0.000 2.540 33 V HA 0.565 4.685 4.120 0.000 0.000 0.302 33 V C -0.477 175.561 176.094 -0.093 0.000 1.035 33 V CA -0.835 61.418 62.300 -0.078 0.000 0.873 33 V CB 1.782 33.587 31.823 -0.031 0.000 0.992 33 V HN 1.102 nan 8.190 nan 0.000 0.428 34 C N 7.062 126.305 119.300 -0.095 0.000 2.346 34 C HA 0.696 5.156 4.460 0.000 0.000 0.326 34 C C -0.343 174.717 174.990 0.115 0.000 1.224 34 C CA -0.506 58.491 59.018 -0.036 0.000 1.408 34 C CB -0.537 27.111 27.740 -0.152 0.000 2.089 34 C HN 0.815 nan 8.230 nan 0.000 0.456 35 I N 4.840 125.472 120.570 0.103 0.000 2.353 35 I HA 0.484 4.654 4.170 0.000 0.000 0.293 35 I C -0.260 175.935 176.117 0.130 0.000 0.992 35 I CA 0.269 61.649 61.300 0.133 0.000 1.268 35 I CB 1.435 39.478 38.000 0.072 0.000 1.387 35 I HN 0.621 nan 8.210 nan 0.000 0.478 36 E N 5.633 125.942 120.200 0.182 0.000 2.263 36 E HA 0.252 4.602 4.350 0.000 0.000 0.268 36 E C -0.029 176.633 176.600 0.103 0.000 0.884 36 E CA -0.807 55.667 56.400 0.123 0.000 0.766 36 E CB 1.447 31.227 29.700 0.132 0.000 1.196 36 E HN 0.554 nan 8.360 nan 0.000 0.416 37 K N 2.631 123.041 120.400 0.017 0.000 2.243 37 K HA 0.162 4.482 4.320 0.000 0.000 0.201 37 K C 0.237 176.865 176.600 0.047 0.000 1.051 37 K CA 0.147 56.449 56.287 0.025 0.000 0.970 37 K CB 0.018 32.479 32.500 -0.065 0.000 0.755 37 K HN 0.209 nan 8.250 nan 0.000 0.465 38 N N 1.884 120.596 118.700 0.021 0.000 2.381 38 N HA -0.020 4.720 4.740 0.000 0.000 0.254 38 N C 0.545 176.078 175.510 0.039 0.000 1.264 38 N CA -0.205 52.854 53.050 0.016 0.000 0.942 38 N CB 0.866 39.341 38.487 -0.019 0.000 1.190 38 N HN 0.212 nan 8.380 nan 0.000 0.495 39 E N -0.994 119.221 120.200 0.025 0.000 2.204 39 E HA -0.099 4.251 4.350 0.000 0.000 0.195 39 E C -0.036 176.582 176.600 0.030 0.000 0.990 39 E CA 0.892 57.310 56.400 0.029 0.000 0.821 39 E CB 0.258 29.967 29.700 0.014 0.000 0.750 39 E HN 0.728 nan 8.360 nan 0.000 0.477 40 T N -2.971 111.585 114.554 0.003 0.000 2.864 40 T HA 0.555 4.905 4.350 0.000 0.000 0.289 40 T C -0.048 174.612 174.700 -0.067 0.000 1.082 40 T CA -1.005 61.079 62.100 -0.028 0.000 1.009 40 T CB 1.316 70.151 68.868 -0.055 0.000 1.234 40 T HN -0.053 nan 8.240 nan 0.000 0.526 41 L N 0.155 121.288 121.223 -0.150 0.000 2.448 41 L HA 0.667 5.007 4.340 0.000 0.000 0.258 41 L C 1.675 178.411 176.870 -0.223 0.000 1.104 41 L CA -0.171 54.531 54.840 -0.230 0.000 0.800 41 L CB 0.741 42.538 42.059 -0.437 0.000 1.241 41 L HN 1.183 nan 8.230 nan 0.000 0.472 42 G N -0.620 108.053 108.800 -0.212 0.000 2.218 42 G HA2 -0.023 3.937 3.960 0.000 0.000 0.216 42 G HA3 -0.023 3.937 3.960 0.000 0.000 0.216 42 G C 0.644 175.517 174.900 -0.044 0.000 0.994 42 G CA -0.042 44.960 45.100 -0.164 0.000 0.637 42 G HN 1.406 nan 8.290 nan 0.000 0.505 43 G N -0.652 108.123 108.800 -0.041 0.000 2.578 43 G HA2 -0.128 3.832 3.960 0.000 0.000 0.275 43 G HA3 -0.128 3.832 3.960 0.000 0.000 0.275 43 G C 1.089 175.967 174.900 -0.037 0.000 1.271 43 G CA 1.481 46.564 45.100 -0.029 0.000 0.941 43 G HN 1.312 nan 8.290 nan 0.000 0.564 44 T N -0.186 114.350 114.554 -0.031 0.000 2.708 44 T HA -0.194 4.156 4.350 0.000 0.000 0.266 44 T C 2.511 177.200 174.700 -0.018 0.000 1.037 44 T CA 2.715 64.797 62.100 -0.030 0.000 1.146 44 T CB -0.808 68.045 68.868 -0.024 0.000 0.865 44 T HN 1.159 nan 8.240 nan 0.000 0.435 45 C N 1.455 120.751 119.300 -0.006 0.000 2.359 45 C HA -0.144 4.316 4.460 0.000 0.000 0.277 45 C C 2.522 177.500 174.990 -0.019 0.000 1.192 45 C CA 1.013 60.030 59.018 -0.002 0.000 1.759 45 C CB -1.432 26.322 27.740 0.024 0.000 2.038 45 C HN 0.464 nan 8.230 nan 0.000 0.448 46 L N 1.482 122.687 121.223 -0.029 0.000 2.109 46 L HA -0.004 4.336 4.340 0.000 0.000 0.207 46 L C 2.575 179.412 176.870 -0.055 0.000 1.086 46 L CA 1.849 56.656 54.840 -0.056 0.000 0.760 46 L CB -0.788 41.214 42.059 -0.094 0.000 0.910 46 L HN 0.481 nan 8.230 nan 0.000 0.437 47 N N -0.660 118.010 118.700 -0.050 0.000 2.336 47 N HA 0.005 4.745 4.740 0.000 0.000 0.177 47 N C 0.979 176.471 175.510 -0.030 0.000 1.018 47 N CA 1.624 54.647 53.050 -0.044 0.000 0.878 47 N CB 0.669 39.127 38.487 -0.048 0.000 0.997 47 N HN 0.327 nan 8.380 nan 0.000 0.433 48 V N -3.569 116.330 119.914 -0.024 0.000 3.047 48 V HA 0.634 4.754 4.120 0.000 0.000 0.374 48 V C 0.437 176.530 176.094 -0.002 0.000 1.399 48 V CA -0.256 62.038 62.300 -0.010 0.000 1.251 48 V CB 0.547 32.364 31.823 -0.010 0.000 1.228 48 V HN 0.114 nan 8.190 nan 0.000 0.589 49 G N -0.060 108.734 108.800 -0.010 0.000 3.359 49 G HA2 0.180 4.140 3.960 0.000 0.000 0.187 49 G HA3 0.180 4.140 3.960 0.000 0.000 0.187 49 G C 1.212 176.101 174.900 -0.017 0.000 1.294 49 G CA 0.605 45.703 45.100 -0.003 0.000 0.769 49 G HN 0.533 nan 8.290 nan 0.000 0.733 50 C N 0.627 119.911 119.300 -0.027 0.000 2.398 50 C HA -0.075 4.385 4.460 0.000 0.000 0.276 50 C C 2.687 177.614 174.990 -0.104 0.000 1.222 50 C CA 1.476 60.452 59.018 -0.071 0.000 1.746 50 C CB -1.228 26.474 27.740 -0.064 0.000 2.039 50 C HN 0.360 nan 8.230 nan 0.000 0.470 51 I N 2.871 123.395 120.570 -0.077 0.000 2.113 51 I HA -0.054 4.116 4.170 0.000 0.000 0.238 51 I C 0.238 176.314 176.117 -0.069 0.000 1.070 51 I CA 1.711 62.963 61.300 -0.080 0.000 1.332 51 I CB -2.895 35.066 38.000 -0.065 0.000 1.044 51 I HN 0.332 nan 8.210 nan 0.000 0.402 52 P HA -0.101 nan 4.420 nan 0.000 0.217 52 P C 1.896 179.170 177.300 -0.042 0.000 1.150 52 P CA 2.027 65.105 63.100 -0.038 0.000 0.832 52 P CB -0.078 31.611 31.700 -0.018 0.000 0.787 53 S N 0.392 116.069 115.700 -0.039 0.000 2.356 53 S HA -0.154 4.316 4.470 0.000 0.000 0.223 53 S C 2.074 176.633 174.600 -0.068 0.000 1.032 53 S CA 1.225 59.405 58.200 -0.034 0.000 1.005 53 S CB -1.031 62.168 63.200 -0.002 0.000 0.867 53 S HN -0.024 nan 8.310 nan 0.000 0.449 54 K N 2.187 122.514 120.400 -0.121 0.000 2.063 54 K HA 0.204 4.524 4.320 0.000 0.000 0.208 54 K C 2.412 178.956 176.600 -0.093 0.000 1.048 54 K CA 1.283 57.473 56.287 -0.161 0.000 0.928 54 K CB -1.050 31.279 32.500 -0.286 0.000 0.713 54 K HN 0.504 nan 8.250 nan 0.000 0.442 55 A N 0.640 123.415 122.820 -0.075 0.000 1.883 55 A HA -0.168 4.152 4.320 0.000 0.000 0.217 55 A C 2.129 179.684 177.584 -0.050 0.000 1.186 55 A CA 1.528 53.538 52.037 -0.045 0.000 0.624 55 A CB -0.734 18.241 19.000 -0.041 0.000 0.822 55 A HN 0.222 nan 8.150 nan 0.000 0.444 56 L N -0.939 120.236 121.223 -0.079 0.000 2.093 56 L HA -0.129 4.211 4.340 0.000 0.000 0.208 56 L C 2.549 179.344 176.870 -0.124 0.000 1.085 56 L CA 0.769 55.530 54.840 -0.132 0.000 0.755 56 L CB -0.482 41.462 42.059 -0.191 0.000 0.904 56 L HN 0.369 nan 8.230 nan 0.000 0.435 57 L N -0.365 120.810 121.223 -0.080 0.000 2.046 57 L HA -0.237 4.103 4.340 0.000 0.000 0.208 57 L C 2.447 179.294 176.870 -0.038 0.000 1.077 57 L CA 1.384 56.200 54.840 -0.039 0.000 0.747 57 L CB -0.608 41.461 42.059 0.017 0.000 0.896 57 L HN 0.400 nan 8.230 nan 0.000 0.432 58 N N -0.011 118.660 118.700 -0.047 0.000 2.058 58 N HA -0.197 4.543 4.740 0.000 0.000 0.191 58 N C 1.575 177.061 175.510 -0.041 0.000 1.037 58 N CA 1.454 54.459 53.050 -0.075 0.000 0.848 58 N CB 0.068 38.569 38.487 0.022 0.000 1.021 58 N HN 0.331 nan 8.380 nan 0.000 0.422 59 N N 0.621 119.346 118.700 0.041 0.000 2.142 59 N HA -0.122 4.618 4.740 0.000 0.000 0.186 59 N C 1.947 177.489 175.510 0.054 0.000 1.023 59 N CA 1.482 54.589 53.050 0.094 0.000 0.852 59 N CB -0.624 37.877 38.487 0.023 0.000 0.998 59 N HN 0.361 nan 8.380 nan 0.000 0.424 60 S N -0.100 115.581 115.700 -0.032 0.000 2.402 60 S HA -0.157 4.313 4.470 0.000 0.000 0.229 60 S C 1.914 176.549 174.600 0.059 0.000 1.021 60 S CA 1.113 59.300 58.200 -0.022 0.000 0.974 60 S CB -0.542 62.572 63.200 -0.143 0.000 0.800 60 S HN 0.482 nan 8.310 nan 0.000 0.484 61 H N 0.624 119.634 119.070 -0.099 0.000 2.357 61 H HA -0.027 4.529 4.556 0.000 0.000 0.301 61 H C 1.632 176.853 175.328 -0.179 0.000 1.082 61 H CA 1.890 57.836 56.048 -0.169 0.000 1.342 61 H CB -0.623 28.921 29.762 -0.362 0.000 1.389 61 H HN 0.438 nan 8.280 nan 0.000 0.511 62 Y N -0.920 119.273 120.300 -0.178 0.000 2.293 62 Y HA -0.175 4.375 4.550 0.000 0.000 0.291 62 Y C 2.392 178.128 175.900 -0.273 0.000 1.137 62 Y CA 1.269 59.202 58.100 -0.279 0.000 1.202 62 Y CB -1.092 37.307 38.460 -0.101 0.000 0.990 62 Y HN 0.350 nan 8.280 nan 0.000 0.537 63 Y N -0.026 120.236 120.300 -0.063 0.000 2.145 63 Y HA -0.304 4.247 4.550 0.000 0.000 0.286 63 Y C 2.846 178.708 175.900 -0.064 0.000 1.145 63 Y CA 2.188 60.245 58.100 -0.072 0.000 1.148 63 Y CB -1.010 37.409 38.460 -0.069 0.000 0.981 63 Y HN 0.327 nan 8.280 nan 0.000 0.507 64 H N -0.716 118.213 119.070 -0.236 0.000 2.319 64 H HA -0.194 4.362 4.556 0.000 0.000 0.297 64 H C 1.970 177.086 175.328 -0.353 0.000 1.097 64 H CA 1.629 57.513 56.048 -0.272 0.000 1.285 64 H CB 0.076 29.742 29.762 -0.159 0.000 1.368 64 H HN 0.293 nan 8.280 nan 0.000 0.495 65 M N 0.424 119.683 119.600 -0.568 0.000 2.117 65 M HA -0.105 4.375 4.480 0.000 0.000 0.262 65 M C 2.722 178.563 176.300 -0.765 0.000 1.065 65 M CA 1.296 56.186 55.300 -0.684 0.000 1.114 65 M CB -1.080 31.098 32.600 -0.703 0.000 1.361 65 M HN 0.441 nan 8.290 nan 0.000 0.408 66 A N -1.111 121.194 122.820 -0.858 0.000 1.874 66 A HA -0.163 4.157 4.320 0.000 0.000 0.214 66 A C 2.162 179.527 177.584 -0.365 0.000 1.189 66 A CA 1.308 52.918 52.037 -0.711 0.000 0.615 66 A CB -1.007 17.671 19.000 -0.536 0.000 0.830 66 A HN 0.532 nan 8.150 nan 0.000 0.443 67 H N 0.010 118.776 119.070 -0.508 0.000 2.428 67 H HA 0.017 4.573 4.556 0.000 0.000 0.296 67 H C 1.425 176.612 175.328 -0.235 0.000 1.062 67 H CA 1.304 57.091 56.048 -0.435 0.000 1.350 67 H CB -0.138 29.123 29.762 -0.835 0.000 1.403 67 H HN 0.441 nan 8.280 nan 0.000 0.533 68 G N -0.759 107.971 108.800 -0.117 0.000 2.714 68 G HA2 0.027 3.987 3.960 0.000 0.000 0.197 68 G HA3 0.027 3.987 3.960 0.000 0.000 0.197 68 G C 1.153 176.002 174.900 -0.085 0.000 1.449 68 G CA 0.484 45.557 45.100 -0.045 0.000 1.065 68 G HN 0.377 nan 8.290 nan 0.000 0.575 69 T N -2.687 111.840 114.554 -0.045 0.000 3.081 69 T HA 0.013 4.363 4.350 0.000 0.000 0.255 69 T C 1.516 176.213 174.700 -0.005 0.000 1.113 69 T CA 1.420 63.507 62.100 -0.023 0.000 1.082 69 T CB 0.042 68.911 68.868 0.002 0.000 0.939 69 T HN 0.401 nan 8.240 nan 0.000 0.506 70 D N 0.474 120.854 120.400 -0.034 0.000 2.084 70 D HA -0.107 4.533 4.640 0.000 0.000 0.194 70 D C 1.530 177.950 176.300 0.199 0.000 0.990 70 D CA 1.073 55.102 54.000 0.048 0.000 0.826 70 D CB -0.267 40.529 40.800 -0.006 0.000 0.971 70 D HN 0.279 nan 8.370 nan 0.000 0.453 71 F N 0.866 120.762 119.950 -0.090 0.000 2.171 71 F HA 0.015 4.542 4.527 0.000 0.000 0.300 71 F C 2.448 178.216 175.800 -0.054 0.000 1.090 71 F CA 0.922 58.882 58.000 -0.068 0.000 1.293 71 F CB -1.140 37.816 39.000 -0.074 0.000 1.013 71 F HN 0.037 nan 8.300 nan 0.000 0.486 72 A N -0.197 122.702 122.820 0.131 0.000 1.908 72 A HA -0.213 4.107 4.320 0.000 0.000 0.218 72 A C 2.364 179.961 177.584 0.021 0.000 1.181 72 A CA 2.152 54.217 52.037 0.047 0.000 0.627 72 A CB -1.218 17.793 19.000 0.019 0.000 0.818 72 A HN 0.408 nan 8.150 nan 0.000 0.445 73 S N -0.516 115.202 115.700 0.029 0.000 2.474 73 S HA -0.090 4.380 4.470 0.000 0.000 0.235 73 S C 1.610 176.209 174.600 -0.001 0.000 0.997 73 S CA 1.077 59.286 58.200 0.015 0.000 0.949 73 S CB -0.321 62.893 63.200 0.024 0.000 0.766 73 S HN 0.628 nan 8.310 nan 0.000 0.517 74 R N 0.352 120.841 120.500 -0.019 0.000 2.362 74 R HA 0.326 4.666 4.340 0.000 0.000 0.227 74 R C 1.300 177.551 176.300 -0.081 0.000 0.905 74 R CA 0.372 56.433 56.100 -0.065 0.000 1.067 74 R CB 0.165 30.385 30.300 -0.134 0.000 1.078 74 R HN 0.531 nan 8.270 nan 0.000 0.516 75 G N 1.655 110.422 108.800 -0.055 0.000 2.132 75 G HA2 -0.243 3.717 3.960 0.000 0.000 0.234 75 G HA3 -0.243 3.717 3.960 0.000 0.000 0.234 75 G C 0.043 174.901 174.900 -0.070 0.000 0.989 75 G CA -0.357 44.711 45.100 -0.053 0.000 0.676 75 G HN 0.246 nan 8.290 nan 0.000 0.522 76 I N 1.429 121.948 120.570 -0.085 0.000 2.347 76 I HA 0.313 4.483 4.170 0.000 0.000 0.283 76 I C 0.076 176.201 176.117 0.013 0.000 1.058 76 I CA -0.355 60.894 61.300 -0.084 0.000 1.202 76 I CB 0.888 38.739 38.000 -0.247 0.000 1.386 76 I HN 0.102 nan 8.210 nan 0.000 0.475 77 E N 8.169 128.371 120.200 0.003 0.000 2.109 77 E HA 0.485 4.835 4.350 0.000 0.000 0.278 77 E C -0.576 176.033 176.600 0.016 0.000 0.954 77 E CA -0.636 55.771 56.400 0.012 0.000 0.779 77 E CB 1.459 31.158 29.700 -0.002 0.000 1.093 77 E HN 0.442 nan 8.360 nan 0.000 0.401 78 M N 0.555 120.166 119.600 0.019 0.000 2.464 78 M HA 0.393 4.873 4.480 0.000 0.000 0.308 78 M C 0.589 176.886 176.300 -0.005 0.000 1.127 78 M CA -0.832 54.475 55.300 0.013 0.000 0.913 78 M CB 1.633 34.248 32.600 0.025 0.000 1.689 78 M HN 0.304 nan 8.290 nan 0.000 0.445 79 S N 0.602 116.300 115.700 -0.003 0.000 2.348 79 S HA -0.035 4.435 4.470 0.000 0.000 0.221 79 S C 0.493 175.083 174.600 -0.017 0.000 1.033 79 S CA 1.453 59.647 58.200 -0.009 0.000 1.010 79 S CB 0.209 63.407 63.200 -0.003 0.000 0.891 79 S HN 0.794 nan 8.310 nan 0.000 0.442 80 E N -0.449 119.747 120.200 -0.006 0.000 2.340 80 E HA 0.546 4.896 4.350 0.000 0.000 0.273 80 E C -2.006 174.603 176.600 0.016 0.000 0.891 80 E CA -0.638 55.760 56.400 -0.003 0.000 0.757 80 E CB 2.227 31.938 29.700 0.017 0.000 1.231 80 E HN 0.069 nan 8.360 nan 0.000 0.439 81 V N 4.241 124.172 119.914 0.029 0.000 2.483 81 V HA 0.523 4.643 4.120 0.000 0.000 0.297 81 V C -0.643 175.599 176.094 0.246 0.000 1.027 81 V CA -0.688 61.668 62.300 0.094 0.000 0.855 81 V CB 1.533 33.359 31.823 0.006 0.000 0.995 81 V HN 0.650 nan 8.190 nan 0.000 0.424 82 R N 3.909 124.554 120.500 0.243 0.000 2.795 82 R HA 0.819 5.159 4.340 0.000 0.000 0.275 82 R C -1.390 175.054 176.300 0.241 0.000 0.981 82 R CA -1.006 55.246 56.100 0.254 0.000 0.917 82 R CB 2.199 32.579 30.300 0.134 0.000 1.202 82 R HN 0.494 nan 8.270 nan 0.000 0.469 83 L N 1.947 123.231 121.223 0.103 0.000 2.305 83 L HA 0.338 4.678 4.340 0.000 0.000 0.281 83 L C -0.710 176.112 176.870 -0.081 0.000 1.085 83 L CA -0.074 54.675 54.840 -0.150 0.000 0.813 83 L CB 1.018 42.785 42.059 -0.487 0.000 1.157 83 L HN 0.740 nan 8.230 nan 0.000 0.436 84 N N 4.526 123.183 118.700 -0.072 0.000 2.800 84 N HA 0.067 4.807 4.740 0.000 0.000 0.240 84 N C 0.596 176.069 175.510 -0.061 0.000 1.096 84 N CA -0.376 52.649 53.050 -0.041 0.000 0.877 84 N CB 0.524 39.003 38.487 -0.013 0.000 1.138 84 N HN 0.756 nan 8.380 nan 0.000 0.509 85 L N 2.488 123.672 121.223 -0.065 0.000 2.127 85 L HA -0.080 4.260 4.340 0.000 0.000 0.211 85 L C 1.334 178.194 176.870 -0.017 0.000 1.089 85 L CA 1.816 56.627 54.840 -0.047 0.000 0.757 85 L CB -0.178 41.883 42.059 0.004 0.000 0.899 85 L HN 0.419 nan 8.230 nan 0.000 0.434 86 D N -0.459 119.935 120.400 -0.010 0.000 2.104 86 D HA -0.226 4.414 4.640 0.000 0.000 0.194 86 D C 2.120 178.415 176.300 -0.009 0.000 0.994 86 D CA 1.287 55.285 54.000 -0.004 0.000 0.830 86 D CB 0.027 40.824 40.800 -0.004 0.000 0.959 86 D HN 0.193 nan 8.370 nan 0.000 0.452 87 K N 0.657 121.049 120.400 -0.014 0.000 2.097 87 K HA -0.009 4.311 4.320 0.000 0.000 0.205 87 K C 2.048 178.637 176.600 -0.018 0.000 1.050 87 K CA 0.719 56.998 56.287 -0.013 0.000 0.938 87 K CB -0.428 32.066 32.500 -0.010 0.000 0.718 87 K HN 0.074 nan 8.250 nan 0.000 0.442 88 M N -0.592 118.988 119.600 -0.033 0.000 2.159 88 M HA -0.134 4.346 4.480 0.000 0.000 0.263 88 M C 1.581 177.858 176.300 -0.038 0.000 1.063 88 M CA 1.388 56.661 55.300 -0.045 0.000 1.110 88 M CB 0.014 32.559 32.600 -0.090 0.000 1.374 88 M HN 0.158 nan 8.290 nan 0.000 0.411 89 M N -0.419 119.166 119.600 -0.025 0.000 2.229 89 M HA -0.177 4.303 4.480 0.000 0.000 0.264 89 M C 1.891 178.186 176.300 -0.009 0.000 1.063 89 M CA 1.471 56.766 55.300 -0.009 0.000 1.114 89 M CB -1.204 31.406 32.600 0.017 0.000 1.387 89 M HN 0.419 nan 8.290 nan 0.000 0.420 90 E N 0.081 120.275 120.200 -0.010 0.000 2.051 90 E HA -0.240 4.110 4.350 0.000 0.000 0.192 90 E C 2.079 178.671 176.600 -0.013 0.000 0.991 90 E CA 1.085 57.478 56.400 -0.010 0.000 0.799 90 E CB -0.005 29.689 29.700 -0.009 0.000 0.748 90 E HN 0.362 nan 8.360 nan 0.000 0.449 91 Q N 1.339 121.132 119.800 -0.013 0.000 2.096 91 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 91 Q C 2.106 178.096 176.000 -0.016 0.000 0.982 91 Q CA 1.777 57.573 55.803 -0.012 0.000 0.850 91 Q CB -0.215 28.520 28.738 -0.005 0.000 0.901 91 Q HN 0.222 nan 8.270 nan 0.000 0.422 92 K N -0.255 120.133 120.400 -0.019 0.000 1.991 92 K HA -0.116 4.204 4.320 0.000 0.000 0.212 92 K C 2.153 178.739 176.600 -0.023 0.000 1.049 92 K CA 1.770 58.042 56.287 -0.024 0.000 0.932 92 K CB -0.108 32.376 32.500 -0.026 0.000 0.717 92 K HN 0.086 nan 8.250 nan 0.000 0.441 93 S N 0.424 116.112 115.700 -0.019 0.000 2.383 93 S HA -0.135 4.335 4.470 0.000 0.000 0.229 93 S C 1.919 176.504 174.600 -0.025 0.000 1.030 93 S CA 1.892 60.080 58.200 -0.020 0.000 1.002 93 S CB -0.487 62.704 63.200 -0.014 0.000 0.829 93 S HN 0.475 nan 8.310 nan 0.000 0.467 94 T N 2.337 116.877 114.554 -0.024 0.000 2.684 94 T HA -0.091 4.259 4.350 0.000 0.000 0.267 94 T C 2.170 176.850 174.700 -0.034 0.000 1.036 94 T CA 1.311 63.395 62.100 -0.027 0.000 1.148 94 T CB -0.569 68.285 68.868 -0.022 0.000 0.863 94 T HN 0.490 nan 8.240 nan 0.000 0.436 95 A N 0.965 123.765 122.820 -0.033 0.000 1.883 95 A HA -0.090 4.230 4.320 0.000 0.000 0.217 95 A C 2.600 180.154 177.584 -0.050 0.000 1.186 95 A CA 1.654 53.667 52.037 -0.040 0.000 0.624 95 A CB -1.134 17.843 19.000 -0.037 0.000 0.822 95 A HN 0.353 nan 8.150 nan 0.000 0.444 96 V N 0.274 120.159 119.914 -0.048 0.000 2.332 96 V HA -0.298 3.822 4.120 0.000 0.000 0.248 96 V C 2.568 178.624 176.094 -0.063 0.000 1.055 96 V CA 2.518 64.784 62.300 -0.056 0.000 1.038 96 V CB -0.702 31.094 31.823 -0.046 0.000 0.651 96 V HN 0.734 nan 8.190 nan 0.000 0.450 97 K N 0.355 120.724 120.400 -0.053 0.000 2.026 97 K HA -0.171 4.149 4.320 0.000 0.000 0.208 97 K C 2.170 178.731 176.600 -0.065 0.000 1.048 97 K CA 1.655 57.909 56.287 -0.054 0.000 0.929 97 K CB -0.389 32.087 32.500 -0.040 0.000 0.713 97 K HN 0.407 nan 8.250 nan 0.000 0.439 98 A N 0.977 123.759 122.820 -0.063 0.000 1.930 98 A HA -0.086 4.234 4.320 0.000 0.000 0.217 98 A C 2.101 179.631 177.584 -0.091 0.000 1.175 98 A CA 1.242 53.236 52.037 -0.071 0.000 0.627 98 A CB -0.520 18.443 19.000 -0.061 0.000 0.815 98 A HN 0.336 nan 8.150 nan 0.000 0.443 99 L N -0.159 121.006 121.223 -0.096 0.000 2.109 99 L HA -0.120 4.220 4.340 0.000 0.000 0.207 99 L C 2.981 179.746 176.870 -0.175 0.000 1.086 99 L CA 1.647 56.414 54.840 -0.123 0.000 0.760 99 L CB -0.681 41.314 42.059 -0.107 0.000 0.910 99 L HN 0.646 nan 8.230 nan 0.000 0.437 100 T N -3.360 111.099 114.554 -0.159 0.000 2.821 100 T HA -0.082 4.268 4.350 0.000 0.000 0.267 100 T C 1.972 176.557 174.700 -0.191 0.000 1.046 100 T CA 0.932 62.913 62.100 -0.198 0.000 1.139 100 T CB -0.889 67.891 68.868 -0.147 0.000 0.871 100 T HN 0.355 nan 8.240 nan 0.000 0.454 101 G N 1.371 110.093 108.800 -0.130 0.000 2.442 101 G HA2 0.039 3.999 3.960 0.000 0.000 0.219 101 G HA3 0.039 3.999 3.960 0.000 0.000 0.219 101 G C 1.724 176.562 174.900 -0.102 0.000 1.141 101 G CA 0.656 45.697 45.100 -0.098 0.000 0.763 101 G HN 0.660 nan 8.290 nan 0.000 0.554 102 G N 0.967 109.690 108.800 -0.128 0.000 2.432 102 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 102 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 102 G C 1.621 176.431 174.900 -0.150 0.000 1.135 102 G CA 0.848 45.883 45.100 -0.108 0.000 0.767 102 G HN 0.331 nan 8.290 nan 0.000 0.550 103 I N 1.856 122.227 120.570 -0.331 0.000 2.252 103 I HA -0.084 4.086 4.170 0.000 0.000 0.245 103 I C 3.234 179.033 176.117 -0.529 0.000 1.102 103 I CA 1.010 61.960 61.300 -0.583 0.000 1.385 103 I CB -1.439 36.024 38.000 -0.896 0.000 1.064 103 I HN 0.251 nan 8.210 nan 0.000 0.414 104 A N 0.310 122.924 122.820 -0.345 0.000 1.908 104 A HA -0.281 4.039 4.320 0.000 0.000 0.218 104 A C 2.405 179.990 177.584 0.002 0.000 1.181 104 A CA 1.955 53.895 52.037 -0.160 0.000 0.627 104 A CB -1.211 17.759 19.000 -0.050 0.000 0.818 104 A HN 0.548 nan 8.150 nan 0.000 0.445 105 H N -0.061 118.966 119.070 -0.073 0.000 2.387 105 H HA -0.034 4.522 4.556 0.000 0.000 0.299 105 H C 1.872 177.216 175.328 0.026 0.000 1.090 105 H CA 1.813 57.853 56.048 -0.014 0.000 1.332 105 H CB -0.132 29.611 29.762 -0.031 0.000 1.386 105 H HN 0.436 nan 8.280 nan 0.000 0.516 106 L N -0.306 120.940 121.223 0.040 0.000 2.141 106 L HA -0.155 4.185 4.340 0.000 0.000 0.209 106 L C 2.566 179.549 176.870 0.189 0.000 1.094 106 L CA 0.459 55.343 54.840 0.073 0.000 0.763 106 L CB -0.465 41.661 42.059 0.113 0.000 0.908 106 L HN 0.157 nan 8.230 nan 0.000 0.437 107 F N 0.778 120.710 119.950 -0.029 0.000 2.102 107 F HA -0.201 4.326 4.527 0.000 0.000 0.298 107 F C 2.604 178.384 175.800 -0.034 0.000 1.105 107 F CA 1.210 59.202 58.000 -0.015 0.000 1.239 107 F CB -0.764 38.226 39.000 -0.017 0.000 0.991 107 F HN 0.042 nan 8.300 nan 0.000 0.474 108 K N 0.430 120.911 120.400 0.136 0.000 1.991 108 K HA -0.271 4.049 4.320 0.000 0.000 0.212 108 K C 2.180 178.754 176.600 -0.044 0.000 1.049 108 K CA 1.843 58.143 56.287 0.021 0.000 0.932 108 K CB -0.464 32.018 32.500 -0.030 0.000 0.717 108 K HN 0.267 nan 8.250 nan 0.000 0.441 109 Q N 0.220 119.938 119.800 -0.137 0.000 2.152 109 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 109 Q C 1.011 176.991 176.000 -0.033 0.000 0.985 109 Q CA 1.691 57.420 55.803 -0.124 0.000 0.863 109 Q CB -0.004 28.624 28.738 -0.184 0.000 0.904 109 Q HN 0.404 nan 8.270 nan 0.000 0.422 110 N N -0.215 118.490 118.700 0.010 0.000 2.280 110 N HA 0.008 4.748 4.740 0.000 0.000 0.192 110 N C -0.395 175.113 175.510 -0.003 0.000 1.109 110 N CA 0.240 53.300 53.050 0.018 0.000 0.855 110 N CB 0.637 39.156 38.487 0.053 0.000 0.974 110 N HN 0.080 nan 8.380 nan 0.000 0.482 111 K N -0.345 120.051 120.400 -0.006 0.000 3.230 111 K HA -0.104 4.216 4.320 0.000 0.000 0.285 111 K C -0.768 175.804 176.600 -0.046 0.000 1.196 111 K CA 0.203 56.480 56.287 -0.017 0.000 0.838 111 K CB -1.980 30.511 32.500 -0.014 0.000 1.262 111 K HN -0.031 nan 8.250 nan 0.000 0.492 112 V N 0.931 120.791 119.914 -0.090 0.000 2.614 112 V HA 0.147 4.267 4.120 0.000 0.000 0.291 112 V C 0.783 176.774 176.094 -0.171 0.000 1.049 112 V CA -0.631 61.530 62.300 -0.232 0.000 1.038 112 V CB 1.540 32.996 31.823 -0.612 0.000 0.980 112 V HN 0.036 nan 8.190 nan 0.000 0.481 113 V N 5.297 125.131 119.914 -0.134 0.000 2.406 113 V HA 0.196 4.316 4.120 0.000 0.000 0.272 113 V C 0.248 176.347 176.094 0.008 0.000 1.043 113 V CA -0.382 61.896 62.300 -0.038 0.000 0.915 113 V CB 0.671 32.481 31.823 -0.022 0.000 0.988 113 V HN 0.897 nan 8.190 nan 0.000 0.466 114 H N 4.720 123.779 119.070 -0.018 0.000 2.594 114 H HA 0.550 5.106 4.556 0.000 0.000 0.304 114 H C -1.192 174.165 175.328 0.048 0.000 1.068 114 H CA -0.725 55.356 56.048 0.055 0.000 1.308 114 H CB 1.459 31.333 29.762 0.187 0.000 1.409 114 H HN 0.461 nan 8.280 nan 0.000 0.460 115 V N 6.468 126.469 119.914 0.146 0.000 2.347 115 V HA 0.066 4.186 4.120 0.000 0.000 0.280 115 V C 0.213 176.301 176.094 -0.011 0.000 1.021 115 V CA -0.742 61.548 62.300 -0.016 0.000 0.847 115 V CB 1.129 32.972 31.823 0.034 0.000 0.990 115 V HN 0.809 nan 8.190 nan 0.000 0.444 116 N N 3.768 122.361 118.700 -0.178 0.000 2.419 116 N HA 0.633 5.373 4.740 0.000 0.000 0.264 116 N C 0.006 175.530 175.510 0.024 0.000 1.031 116 N CA 0.404 53.424 53.050 -0.049 0.000 0.951 116 N CB 1.026 39.437 38.487 -0.127 0.000 1.101 116 N HN 0.967 nan 8.380 nan 0.000 0.488 117 G N 1.928 110.774 108.800 0.076 0.000 2.352 117 G HA2 -0.023 3.937 3.960 0.000 0.000 0.302 117 G HA3 -0.023 3.937 3.960 0.000 0.000 0.302 117 G C -2.295 172.684 174.900 0.131 0.000 1.370 117 G CA -0.906 44.255 45.100 0.101 0.000 0.918 117 G HN 0.496 nan 8.290 nan 0.000 0.610 118 Y N 1.391 121.726 120.300 0.059 0.000 2.436 118 Y HA 0.516 5.066 4.550 0.000 0.000 0.343 118 Y C 0.956 176.894 175.900 0.063 0.000 1.008 118 Y CA 0.707 58.850 58.100 0.072 0.000 1.241 118 Y CB 1.017 39.520 38.460 0.071 0.000 1.153 118 Y HN 0.771 nan 8.280 nan 0.000 0.521 119 G N 5.708 114.578 108.800 0.117 0.000 2.367 119 G HA2 0.435 4.395 3.960 0.000 0.000 0.314 119 G HA3 0.435 4.395 3.960 0.000 0.000 0.314 119 G C -1.425 173.586 174.900 0.186 0.000 1.130 119 G CA -0.817 44.364 45.100 0.134 0.000 0.864 119 G HN 0.608 nan 8.290 nan 0.000 0.486 120 K N 2.042 122.532 120.400 0.151 0.000 2.427 120 K HA 0.450 4.770 4.320 0.000 0.000 0.252 120 K C -0.507 176.137 176.600 0.073 0.000 0.931 120 K CA -0.874 55.489 56.287 0.125 0.000 0.793 120 K CB 1.716 34.285 32.500 0.116 0.000 1.211 120 K HN 0.378 nan 8.250 nan 0.000 0.426 121 I N 4.810 125.413 120.570 0.055 0.000 2.329 121 I HA 0.008 4.178 4.170 0.000 0.000 0.295 121 I C 1.158 177.293 176.117 0.030 0.000 1.109 121 I CA -0.060 61.262 61.300 0.037 0.000 1.297 121 I CB 0.872 38.889 38.000 0.028 0.000 1.433 121 I HN 0.794 nan 8.210 nan 0.000 0.509 122 T N 1.147 115.718 114.554 0.028 0.000 3.081 122 T HA 0.289 4.639 4.350 0.000 0.000 0.250 122 T C 0.714 175.422 174.700 0.014 0.000 1.100 122 T CA -0.058 62.054 62.100 0.021 0.000 1.038 122 T CB 0.373 69.254 68.868 0.022 0.000 0.962 122 T HN 0.658 nan 8.240 nan 0.000 0.516 123 G N -0.030 108.778 108.800 0.013 0.000 2.646 123 G HA2 0.446 4.406 3.960 0.000 0.000 0.291 123 G HA3 0.446 4.406 3.960 0.000 0.000 0.291 123 G C -0.065 174.839 174.900 0.008 0.000 1.445 123 G CA -0.838 44.267 45.100 0.009 0.000 0.814 123 G HN -0.197 nan 8.290 nan 0.000 0.495 124 K N 0.096 120.498 120.400 0.004 0.000 2.211 124 K HA -0.046 4.274 4.320 0.000 0.000 0.204 124 K C 0.721 177.324 176.600 0.005 0.000 1.047 124 K CA 0.982 57.269 56.287 0.001 0.000 0.935 124 K CB 0.091 32.589 32.500 -0.003 0.000 0.728 124 K HN 0.481 nan 8.250 nan 0.000 0.452 125 N N 0.542 119.247 118.700 0.008 0.000 2.365 125 N HA 0.015 4.755 4.740 0.000 0.000 0.257 125 N C -0.672 174.845 175.510 0.011 0.000 1.287 125 N CA 0.028 53.084 53.050 0.010 0.000 0.882 125 N CB 1.294 39.787 38.487 0.009 0.000 1.250 125 N HN 0.229 nan 8.380 nan 0.000 0.507 126 Q N 0.918 120.726 119.800 0.013 0.000 2.315 126 Q HA 0.448 4.788 4.340 0.000 0.000 0.273 126 Q C -1.883 174.129 176.000 0.020 0.000 1.053 126 Q CA -0.502 55.310 55.803 0.015 0.000 0.817 126 Q CB 2.488 31.234 28.738 0.014 0.000 1.326 126 Q HN -0.136 nan 8.270 nan 0.000 0.423 127 V N 2.372 122.299 119.914 0.023 0.000 2.638 127 V HA 0.522 4.642 4.120 0.000 0.000 0.306 127 V C -0.680 175.435 176.094 0.035 0.000 1.052 127 V CA -0.551 61.768 62.300 0.032 0.000 0.885 127 V CB 2.212 34.053 31.823 0.031 0.000 0.999 127 V HN 0.847 nan 8.190 nan 0.000 0.424 128 T N 3.992 118.574 114.554 0.046 0.000 2.779 128 T HA 0.691 5.041 4.350 0.000 0.000 0.280 128 T C -0.070 174.672 174.700 0.071 0.000 0.987 128 T CA -0.267 61.862 62.100 0.049 0.000 0.966 128 T CB 1.502 70.396 68.868 0.043 0.000 0.933 128 T HN 0.916 nan 8.240 nan 0.000 0.442 129 A N 3.070 125.929 122.820 0.065 0.000 2.271 129 A HA 0.650 4.970 4.320 0.000 0.000 0.317 129 A C 0.283 177.914 177.584 0.080 0.000 1.245 129 A CA -0.639 51.449 52.037 0.085 0.000 0.857 129 A CB 0.400 19.440 19.000 0.066 0.000 1.175 129 A HN 0.683 nan 8.150 nan 0.000 0.512 130 T N 3.818 118.438 114.554 0.109 0.000 2.770 130 T HA 0.340 4.690 4.350 0.000 0.000 0.297 130 T C 0.264 175.017 174.700 0.088 0.000 0.997 130 T CA -0.307 61.841 62.100 0.081 0.000 0.949 130 T CB 0.574 69.480 68.868 0.063 0.000 0.941 130 T HN 0.663 nan 8.240 nan 0.000 0.457 131 K N 1.357 121.791 120.400 0.057 0.000 2.143 131 K HA 0.489 4.809 4.320 0.000 0.000 0.239 131 K C 1.603 178.233 176.600 0.049 0.000 1.048 131 K CA -0.098 56.219 56.287 0.051 0.000 0.867 131 K CB 0.112 32.629 32.500 0.028 0.000 1.088 131 K HN 0.530 nan 8.250 nan 0.000 0.510 132 A N 1.156 124.002 122.820 0.044 0.000 1.873 132 A HA -0.165 4.155 4.320 0.000 0.000 0.215 132 A C 1.244 178.841 177.584 0.023 0.000 1.186 132 A CA 1.992 54.051 52.037 0.037 0.000 0.616 132 A CB -0.867 18.154 19.000 0.034 0.000 0.823 132 A HN 0.879 nan 8.150 nan 0.000 0.442 133 D N -1.566 118.845 120.400 0.018 0.000 2.390 133 D HA 0.238 4.878 4.640 0.000 0.000 0.235 133 D C 1.174 177.480 176.300 0.010 0.000 1.040 133 D CA 1.109 55.116 54.000 0.012 0.000 0.923 133 D CB -0.767 40.038 40.800 0.009 0.000 0.886 133 D HN 0.834 nan 8.370 nan 0.000 0.532 134 G N -0.954 107.854 108.800 0.013 0.000 2.253 134 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 134 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 134 G C 0.775 175.682 174.900 0.012 0.000 0.998 134 G CA 0.152 45.258 45.100 0.010 0.000 0.621 134 G HN 0.851 nan 8.290 nan 0.000 0.524 135 G N -0.295 108.513 108.800 0.013 0.000 2.670 135 G HA2 0.466 4.426 3.960 0.000 0.000 0.233 135 G HA3 0.466 4.426 3.960 0.000 0.000 0.233 135 G C 0.039 174.950 174.900 0.018 0.000 1.251 135 G CA 1.356 46.464 45.100 0.013 0.000 0.849 135 G HN 0.840 nan 8.290 nan 0.000 0.588 136 T N 0.176 114.740 114.554 0.016 0.000 2.903 136 T HA 0.567 4.917 4.350 0.000 0.000 0.299 136 T C -0.870 173.840 174.700 0.017 0.000 1.093 136 T CA -0.360 61.752 62.100 0.020 0.000 1.002 136 T CB 2.002 70.881 68.868 0.018 0.000 1.127 136 T HN 0.634 nan 8.240 nan 0.000 0.488 137 Q N 2.024 121.837 119.800 0.021 0.000 2.296 137 Q HA 0.542 4.882 4.340 0.000 0.000 0.254 137 Q C -1.418 174.594 176.000 0.021 0.000 0.936 137 Q CA -0.776 55.037 55.803 0.017 0.000 0.834 137 Q CB 1.164 29.910 28.738 0.013 0.000 1.340 137 Q HN 0.643 nan 8.270 nan 0.000 0.428 138 V N 1.690 121.614 119.914 0.017 0.000 2.532 138 V HA 0.833 4.953 4.120 0.000 0.000 0.295 138 V C -0.591 175.512 176.094 0.015 0.000 1.041 138 V CA -0.628 61.683 62.300 0.019 0.000 0.926 138 V CB 1.256 33.089 31.823 0.016 0.000 0.992 138 V HN 0.670 nan 8.190 nan 0.000 0.457 139 I N 3.723 124.303 120.570 0.016 0.000 2.436 139 I HA 0.486 4.656 4.170 0.000 0.000 0.289 139 I C -0.381 175.743 176.117 0.011 0.000 1.010 139 I CA -0.106 61.202 61.300 0.012 0.000 1.098 139 I CB 1.643 39.650 38.000 0.011 0.000 1.266 139 I HN 0.605 nan 8.210 nan 0.000 0.434 140 D N 4.289 124.694 120.400 0.010 0.000 2.274 140 D HA 0.408 5.048 4.640 0.000 0.000 0.239 140 D C -0.198 176.107 176.300 0.007 0.000 1.104 140 D CA 0.087 54.093 54.000 0.009 0.000 0.840 140 D CB 2.008 42.814 40.800 0.010 0.000 1.100 140 D HN 0.465 nan 8.370 nan 0.000 0.477 141 T N 0.767 115.325 114.554 0.006 0.000 2.900 141 T HA 0.224 4.574 4.350 0.000 0.000 0.303 141 T C 0.865 175.566 174.700 0.001 0.000 1.142 141 T CA -0.624 61.476 62.100 -0.000 0.000 1.007 141 T CB 1.561 70.424 68.868 -0.009 0.000 1.156 141 T HN 0.136 nan 8.240 nan 0.000 0.490 142 K N 1.730 122.128 120.400 -0.004 0.000 2.001 142 K HA 0.130 4.450 4.320 0.000 0.000 0.208 142 K C 0.616 177.218 176.600 0.003 0.000 1.048 142 K CA 0.904 57.192 56.287 0.002 0.000 0.932 142 K CB 0.064 32.567 32.500 0.004 0.000 0.715 142 K HN 0.478 nan 8.250 nan 0.000 0.437 143 N N 0.505 119.189 118.700 -0.027 0.000 2.269 143 N HA 0.348 5.088 4.740 0.000 0.000 0.304 143 N C -0.975 174.540 175.510 0.008 0.000 1.072 143 N CA -0.433 52.625 53.050 0.014 0.000 0.802 143 N CB 2.370 40.824 38.487 -0.055 0.000 1.348 143 N HN -0.053 nan 8.380 nan 0.000 0.484 144 I N 1.808 122.428 120.570 0.083 0.000 2.406 144 I HA 0.276 4.446 4.170 0.000 0.000 0.290 144 I C -0.861 175.328 176.117 0.120 0.000 0.999 144 I CA -0.884 60.454 61.300 0.063 0.000 1.124 144 I CB 1.954 39.986 38.000 0.053 0.000 1.289 144 I HN 0.183 nan 8.210 nan 0.000 0.441 145 L N 8.456 129.710 121.223 0.051 0.000 2.316 145 L HA 0.550 4.890 4.340 0.000 0.000 0.280 145 L C -0.667 176.231 176.870 0.047 0.000 1.006 145 L CA -0.205 54.670 54.840 0.057 0.000 0.836 145 L CB 0.995 43.026 42.059 -0.046 0.000 1.221 145 L HN 0.389 nan 8.230 nan 0.000 0.418 146 I N 5.625 126.240 120.570 0.074 0.000 2.337 146 I HA 0.433 4.603 4.170 0.000 0.000 0.291 146 I C 0.583 176.727 176.117 0.046 0.000 1.046 146 I CA 0.093 61.427 61.300 0.056 0.000 1.324 146 I CB 1.214 39.250 38.000 0.061 0.000 1.409 146 I HN 0.837 nan 8.210 nan 0.000 0.494 147 A N 3.742 126.582 122.820 0.034 0.000 3.176 147 A HA 0.229 4.549 4.320 0.000 0.000 0.265 147 A C 0.943 178.552 177.584 0.042 0.000 0.936 147 A CA -0.358 51.694 52.037 0.024 0.000 1.033 147 A CB -0.363 18.638 19.000 0.003 0.000 1.158 147 A HN 0.735 nan 8.150 nan 0.000 0.485 148 T N -2.887 111.708 114.554 0.067 0.000 3.160 148 T HA 0.405 4.755 4.350 0.000 0.000 0.257 148 T C 1.428 176.218 174.700 0.149 0.000 1.147 148 T CA 1.043 63.212 62.100 0.115 0.000 1.064 148 T CB -0.413 68.549 68.868 0.156 0.000 0.949 148 T HN 1.933 nan 8.240 nan 0.000 0.526 149 G N 1.863 110.717 108.800 0.091 0.000 2.596 149 G HA2 -0.189 3.771 3.960 0.000 0.000 0.295 149 G HA3 -0.189 3.771 3.960 0.000 0.000 0.295 149 G C 0.086 175.057 174.900 0.118 0.000 1.240 149 G CA 0.536 45.679 45.100 0.072 0.000 0.985 149 G HN 1.613 nan 8.290 nan 0.000 0.555 150 S N -0.643 115.104 115.700 0.078 0.000 2.732 150 S HA 0.824 5.294 4.470 0.000 0.000 0.293 150 S C -0.663 173.963 174.600 0.044 0.000 1.159 150 S CA 0.374 58.635 58.200 0.102 0.000 0.847 150 S CB 2.478 65.713 63.200 0.059 0.000 1.169 150 S HN 1.767 nan 8.310 nan 0.000 0.501 151 E N -0.598 119.651 120.200 0.081 0.000 2.449 151 E HA 0.650 5.000 4.350 0.000 0.000 0.278 151 E C -1.413 175.224 176.600 0.061 0.000 0.992 151 E CA -1.282 55.141 56.400 0.039 0.000 0.807 151 E CB 1.352 31.121 29.700 0.115 0.000 1.350 151 E HN 0.406 nan 8.360 nan 0.000 0.462 152 V N 1.317 121.260 119.914 0.048 0.000 2.843 152 V HA 0.105 4.225 4.120 0.000 0.000 0.305 152 V C 0.136 176.271 176.094 0.069 0.000 1.065 152 V CA 0.151 62.485 62.300 0.057 0.000 1.116 152 V CB 1.165 33.019 31.823 0.052 0.000 0.968 152 V HN 0.725 nan 8.190 nan 0.000 0.487 153 T N 7.249 121.843 114.554 0.067 0.000 2.749 153 T HA 0.295 4.645 4.350 0.000 0.000 0.295 153 T C -2.079 172.662 174.700 0.069 0.000 0.936 153 T CA -0.603 61.532 62.100 0.059 0.000 1.060 153 T CB 0.994 69.888 68.868 0.044 0.000 0.904 153 T HN 0.616 nan 8.240 nan 0.000 0.500 154 P HA 0.273 nan 4.420 nan 0.000 0.277 154 P C -0.890 176.463 177.300 0.088 0.000 1.240 154 P CA -0.648 62.503 63.100 0.085 0.000 0.798 154 P CB 0.689 32.430 31.700 0.068 0.000 0.979 155 F N 4.299 124.254 119.950 0.007 0.000 2.371 155 F HA 0.318 4.845 4.527 0.000 0.000 0.363 155 F C -1.854 173.945 175.800 -0.003 0.000 1.122 155 F CA -2.898 55.102 58.000 -0.001 0.000 1.129 155 F CB 0.575 39.577 39.000 0.003 0.000 1.173 155 F HN 0.145 nan 8.300 nan 0.000 0.489 156 P HA 0.132 nan 4.420 nan 0.000 0.261 156 P C 0.596 177.985 177.300 0.149 0.000 1.183 156 P CA 1.279 64.363 63.100 -0.028 0.000 0.761 156 P CB 0.784 32.396 31.700 -0.147 0.000 0.785 157 G N 3.183 112.068 108.800 0.140 0.000 2.254 157 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 157 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 157 G C 0.026 175.012 174.900 0.142 0.000 1.003 157 G CA -0.225 44.961 45.100 0.144 0.000 0.622 157 G HN 0.528 nan 8.290 nan 0.000 0.507 158 I N 2.124 122.815 120.570 0.202 0.000 2.378 158 I HA 0.461 4.631 4.170 0.000 0.000 0.291 158 I C -0.251 175.918 176.117 0.087 0.000 0.992 158 I CA -0.586 60.774 61.300 0.100 0.000 1.154 158 I CB 2.070 40.081 38.000 0.018 0.000 1.315 158 I HN -0.007 nan 8.210 nan 0.000 0.448 159 T N 6.956 121.536 114.554 0.043 0.000 2.758 159 T HA 0.507 4.857 4.350 0.000 0.000 0.285 159 T C 0.084 174.797 174.700 0.021 0.000 0.981 159 T CA -0.360 61.762 62.100 0.037 0.000 0.965 159 T CB 0.739 69.623 68.868 0.027 0.000 0.927 159 T HN 0.261 nan 8.240 nan 0.000 0.448 160 I N 3.657 124.243 120.570 0.028 0.000 2.496 160 I HA 0.138 4.308 4.170 0.000 0.000 0.285 160 I C 0.694 176.815 176.117 0.006 0.000 1.080 160 I CA -0.025 61.283 61.300 0.014 0.000 1.404 160 I CB 0.782 38.797 38.000 0.025 0.000 1.403 160 I HN 0.749 nan 8.210 nan 0.000 0.539 161 D N 3.622 124.018 120.400 -0.007 0.000 2.503 161 D HA -0.002 4.638 4.640 0.000 0.000 0.218 161 D C 0.268 176.559 176.300 -0.015 0.000 1.183 161 D CA -0.240 53.755 54.000 -0.009 0.000 0.827 161 D CB 0.233 41.024 40.800 -0.014 0.000 1.034 161 D HN 0.387 nan 8.370 nan 0.000 0.510 162 E N -0.151 120.038 120.200 -0.018 0.000 2.660 162 E HA -0.268 4.082 4.350 0.000 0.000 0.260 162 E C 0.151 176.729 176.600 -0.037 0.000 1.122 162 E CA 1.318 57.704 56.400 -0.024 0.000 0.755 162 E CB -1.219 28.474 29.700 -0.012 0.000 1.345 162 E HN 0.598 nan 8.360 nan 0.000 0.421 163 D N -0.624 119.749 120.400 -0.046 0.000 3.154 163 D HA 0.073 4.713 4.640 0.000 0.000 0.278 163 D C 1.706 177.957 176.300 -0.080 0.000 1.460 163 D CA 2.164 56.130 54.000 -0.057 0.000 1.114 163 D CB -0.027 40.746 40.800 -0.045 0.000 1.151 163 D HN 0.180 nan 8.370 nan 0.000 0.376 164 T N -1.690 112.818 114.554 -0.076 0.000 2.969 164 T HA 0.364 4.714 4.350 0.000 0.000 0.250 164 T C 1.030 175.675 174.700 -0.092 0.000 1.021 164 T CA -0.178 61.865 62.100 -0.095 0.000 1.003 164 T CB 0.545 69.362 68.868 -0.085 0.000 1.040 164 T HN 0.088 nan 8.240 nan 0.000 0.492 165 I N 3.809 124.337 120.570 -0.070 0.000 2.371 165 I HA 0.522 4.692 4.170 0.000 0.000 0.282 165 I C -0.331 175.757 176.117 -0.048 0.000 1.031 165 I CA -1.178 60.084 61.300 -0.062 0.000 1.180 165 I CB 1.512 39.482 38.000 -0.050 0.000 1.336 165 I HN 0.133 nan 8.210 nan 0.000 0.467 166 V N 2.604 122.487 119.914 -0.051 0.000 3.113 166 V HA 0.788 4.908 4.120 0.000 0.000 0.316 166 V C 0.141 176.232 176.094 -0.005 0.000 1.125 166 V CA -0.491 61.791 62.300 -0.031 0.000 1.026 166 V CB 1.750 33.543 31.823 -0.049 0.000 1.080 166 V HN 0.678 nan 8.190 nan 0.000 0.444 167 S N 0.419 116.126 115.700 0.012 0.000 2.748 167 S HA 0.412 4.882 4.470 0.000 0.000 0.299 167 S C 1.378 176.004 174.600 0.042 0.000 1.119 167 S CA 0.122 58.343 58.200 0.034 0.000 0.997 167 S CB 0.962 64.184 63.200 0.037 0.000 1.223 167 S HN 1.801 nan 8.310 nan 0.000 0.541 168 S N 0.284 116.020 115.700 0.059 0.000 2.383 168 S HA -0.141 4.330 4.470 0.000 0.000 0.229 168 S C 1.742 176.381 174.600 0.065 0.000 1.030 168 S CA 1.760 60.005 58.200 0.075 0.000 1.002 168 S CB -1.711 61.535 63.200 0.076 0.000 0.829 168 S HN 0.770 nan 8.310 nan 0.000 0.467 169 T N 2.223 116.802 114.554 0.042 0.000 2.652 169 T HA -0.016 4.334 4.350 0.000 0.000 0.267 169 T C 2.085 176.805 174.700 0.033 0.000 1.039 169 T CA 1.624 63.742 62.100 0.030 0.000 1.153 169 T CB -1.224 67.651 68.868 0.012 0.000 0.863 169 T HN 0.643 nan 8.240 nan 0.000 0.428 170 G N 0.899 109.711 108.800 0.020 0.000 2.422 170 G HA2 -0.023 3.937 3.960 0.000 0.000 0.218 170 G HA3 -0.023 3.937 3.960 0.000 0.000 0.218 170 G C 1.792 176.699 174.900 0.012 0.000 1.146 170 G CA 0.857 45.959 45.100 0.003 0.000 0.769 170 G HN 0.593 nan 8.290 nan 0.000 0.547 171 A N 0.310 123.154 122.820 0.040 0.000 2.067 171 A HA 0.194 4.514 4.320 0.000 0.000 0.219 171 A C 2.254 180.018 177.584 0.299 0.000 1.158 171 A CA 0.799 52.897 52.037 0.102 0.000 0.661 171 A CB -0.252 18.831 19.000 0.138 0.000 0.801 171 A HN 0.365 nan 8.150 nan 0.000 0.452 172 L N -0.684 120.658 121.223 0.198 0.000 2.552 172 L HA 0.038 4.378 4.340 0.000 0.000 0.227 172 L C 0.896 177.876 176.870 0.184 0.000 1.146 172 L CA 0.621 55.574 54.840 0.189 0.000 0.858 172 L CB 0.203 42.318 42.059 0.094 0.000 0.969 172 L HN 0.235 nan 8.230 nan 0.000 0.451 173 S N -0.381 115.415 115.700 0.161 0.000 2.941 173 S HA 0.319 4.789 4.470 0.000 0.000 0.251 173 S C 0.304 174.955 174.600 0.085 0.000 1.029 173 S CA -0.511 57.759 58.200 0.117 0.000 1.062 173 S CB 0.310 63.542 63.200 0.054 0.000 0.977 173 S HN 0.081 nan 8.310 nan 0.000 0.552 174 L N 2.022 123.294 121.223 0.080 0.000 2.543 174 L HA 0.091 4.431 4.340 0.000 0.000 0.285 174 L C 1.479 178.328 176.870 -0.034 0.000 1.236 174 L CA -0.174 54.590 54.840 -0.127 0.000 0.871 174 L CB 0.397 42.097 42.059 -0.597 0.000 1.121 174 L HN 0.074 nan 8.230 nan 0.000 0.501 175 K N 2.337 122.694 120.400 -0.072 0.000 2.228 175 K HA -0.018 4.302 4.320 0.000 0.000 0.202 175 K C 0.252 176.836 176.600 -0.026 0.000 1.051 175 K CA 1.063 57.332 56.287 -0.031 0.000 0.960 175 K CB -0.132 32.343 32.500 -0.041 0.000 0.743 175 K HN 0.631 nan 8.250 nan 0.000 0.458 176 K N -1.314 119.037 120.400 -0.082 0.000 2.509 176 K HA 0.374 4.694 4.320 0.000 0.000 0.266 176 K C -0.683 175.844 176.600 -0.123 0.000 0.987 176 K CA -0.876 55.376 56.287 -0.059 0.000 0.868 176 K CB 1.767 34.231 32.500 -0.060 0.000 1.421 176 K HN -0.321 nan 8.250 nan 0.000 0.444 177 V N 3.238 123.148 119.914 -0.007 0.000 2.450 177 V HA 0.125 4.245 4.120 0.000 0.000 0.281 177 V C -1.709 174.311 176.094 -0.123 0.000 1.019 177 V CA -0.932 61.377 62.300 0.015 0.000 1.062 177 V CB -0.183 31.708 31.823 0.113 0.000 0.979 177 V HN 0.759 nan 8.190 nan 0.000 0.477 178 P HA 0.085 nan 4.420 nan 0.000 0.271 178 P C 0.646 177.872 177.300 -0.124 0.000 1.216 178 P CA -0.107 62.864 63.100 -0.215 0.000 0.776 178 P CB 1.306 32.821 31.700 -0.308 0.000 0.881 179 E N 2.637 122.777 120.200 -0.100 0.000 2.051 179 E HA -0.152 4.198 4.350 0.000 0.000 0.192 179 E C 0.389 176.943 176.600 -0.077 0.000 0.991 179 E CA 1.099 57.456 56.400 -0.071 0.000 0.799 179 E CB 0.181 29.845 29.700 -0.060 0.000 0.748 179 E HN 0.376 nan 8.360 nan 0.000 0.449 180 K N 0.159 120.504 120.400 -0.091 0.000 2.427 180 K HA 0.367 4.687 4.320 0.000 0.000 0.252 180 K C -1.454 175.076 176.600 -0.116 0.000 0.931 180 K CA -0.650 55.581 56.287 -0.093 0.000 0.793 180 K CB 1.624 34.078 32.500 -0.076 0.000 1.211 180 K HN 0.053 nan 8.250 nan 0.000 0.426 181 M N 4.507 124.032 119.600 -0.125 0.000 2.393 181 M HA 0.400 4.880 4.480 0.000 0.000 0.299 181 M C -1.836 174.395 176.300 -0.115 0.000 1.103 181 M CA -0.844 54.374 55.300 -0.137 0.000 0.910 181 M CB 2.029 34.529 32.600 -0.167 0.000 1.659 181 M HN 0.385 nan 8.290 nan 0.000 0.445 182 V N 4.894 124.749 119.914 -0.097 0.000 2.459 182 V HA 0.581 4.701 4.120 0.000 0.000 0.295 182 V C -0.738 175.327 176.094 -0.048 0.000 1.029 182 V CA -0.658 61.600 62.300 -0.070 0.000 0.874 182 V CB 1.901 33.684 31.823 -0.067 0.000 0.985 182 V HN 0.697 nan 8.190 nan 0.000 0.438 183 V N 6.234 126.145 119.914 -0.005 0.000 2.459 183 V HA 0.509 4.629 4.120 0.000 0.000 0.295 183 V C -0.193 175.937 176.094 0.060 0.000 1.029 183 V CA -0.482 61.843 62.300 0.041 0.000 0.874 183 V CB 1.875 33.765 31.823 0.111 0.000 0.985 183 V HN 0.670 nan 8.190 nan 0.000 0.438 184 I N 4.264 124.862 120.570 0.047 0.000 2.307 184 I HA 0.711 4.881 4.170 0.000 0.000 0.289 184 I C 0.663 176.857 176.117 0.128 0.000 1.021 184 I CA -0.162 61.177 61.300 0.065 0.000 1.224 184 I CB 1.239 39.230 38.000 -0.016 0.000 1.376 184 I HN 0.874 nan 8.210 nan 0.000 0.470 185 G N 4.488 113.380 108.800 0.154 0.000 3.373 185 G HA2 0.102 4.062 3.960 0.000 0.000 0.685 185 G HA3 0.102 4.062 3.960 0.000 0.000 0.685 185 G C -0.249 174.753 174.900 0.170 0.000 1.166 185 G CA -0.379 44.816 45.100 0.159 0.000 1.063 185 G HN 0.917 nan 8.290 nan 0.000 0.481 186 A N 1.793 124.707 122.820 0.158 0.000 2.988 186 A HA 0.745 5.065 4.320 0.000 0.000 0.288 186 A C 1.475 179.137 177.584 0.130 0.000 1.385 186 A CA 1.147 53.291 52.037 0.178 0.000 1.001 186 A CB -0.287 18.820 19.000 0.178 0.000 1.071 186 A HN 1.983 nan 8.150 nan 0.000 0.608 187 G N -1.009 107.882 108.800 0.153 0.000 2.504 187 G HA2 0.344 4.304 3.960 0.000 0.000 0.257 187 G HA3 0.344 4.304 3.960 0.000 0.000 0.257 187 G C 1.099 176.129 174.900 0.216 0.000 1.451 187 G CA 0.313 45.514 45.100 0.169 0.000 1.059 187 G HN 0.153 nan 8.290 nan 0.000 0.550 188 V N 0.129 120.175 119.914 0.221 0.000 2.295 188 V HA -0.152 3.968 4.120 0.000 0.000 0.246 188 V C 2.836 179.065 176.094 0.225 0.000 1.049 188 V CA 1.594 64.037 62.300 0.237 0.000 1.024 188 V CB -0.741 31.207 31.823 0.207 0.000 0.648 188 V HN 0.536 nan 8.190 nan 0.000 0.447 189 I N 0.780 121.464 120.570 0.189 0.000 2.226 189 I HA -0.177 3.993 4.170 0.000 0.000 0.245 189 I C 2.640 178.885 176.117 0.213 0.000 1.100 189 I CA 1.727 63.135 61.300 0.180 0.000 1.374 189 I CB -0.992 37.095 38.000 0.145 0.000 1.057 189 I HN 0.421 nan 8.210 nan 0.000 0.413 190 G N 0.550 109.484 108.800 0.222 0.000 2.476 190 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 190 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 190 G C 1.684 176.814 174.900 0.383 0.000 1.164 190 G CA 1.106 46.368 45.100 0.269 0.000 0.768 190 G HN 0.262 nan 8.290 nan 0.000 0.560 191 V N 0.509 120.632 119.914 0.347 0.000 2.453 191 V HA -0.111 4.009 4.120 0.000 0.000 0.247 191 V C 2.647 179.003 176.094 0.437 0.000 1.048 191 V CA 2.063 64.592 62.300 0.381 0.000 1.049 191 V CB -0.386 31.584 31.823 0.246 0.000 0.672 191 V HN 0.458 nan 8.190 nan 0.000 0.457 192 E N 0.144 120.544 120.200 0.333 0.000 2.028 192 E HA -0.127 4.223 4.350 0.000 0.000 0.191 192 E C 2.258 178.984 176.600 0.211 0.000 0.988 192 E CA 1.179 57.742 56.400 0.272 0.000 0.799 192 E CB -0.158 29.679 29.700 0.228 0.000 0.755 192 E HN 0.457 nan 8.360 nan 0.000 0.447 193 L N 0.369 121.715 121.223 0.205 0.000 2.141 193 L HA -0.056 4.284 4.340 0.000 0.000 0.209 193 L C 2.542 179.534 176.870 0.203 0.000 1.094 193 L CA 0.989 55.938 54.840 0.182 0.000 0.763 193 L CB -0.711 41.484 42.059 0.226 0.000 0.908 193 L HN 0.255 nan 8.230 nan 0.000 0.437 194 G N -0.862 108.069 108.800 0.219 0.000 2.418 194 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 194 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 194 G C 1.820 176.591 174.900 -0.215 0.000 1.158 194 G CA 1.034 46.121 45.100 -0.021 0.000 0.771 194 G HN 0.323 nan 8.290 nan 0.000 0.545 195 S N -0.577 115.181 115.700 0.097 0.000 2.368 195 S HA -0.078 4.392 4.470 0.000 0.000 0.224 195 S C 2.534 177.109 174.600 -0.043 0.000 1.029 195 S CA 1.269 59.518 58.200 0.082 0.000 0.988 195 S CB -0.272 63.104 63.200 0.293 0.000 0.838 195 S HN 0.125 nan 8.310 nan 0.000 0.462 196 V N 0.220 120.080 119.914 -0.091 0.000 2.255 196 V HA -0.212 3.908 4.120 0.000 0.000 0.247 196 V C 1.963 177.792 176.094 -0.441 0.000 1.051 196 V CA 2.103 64.223 62.300 -0.301 0.000 1.018 196 V CB -0.812 30.737 31.823 -0.457 0.000 0.641 196 V HN 0.680 nan 8.190 nan 0.000 0.445 197 W N -0.715 120.524 121.300 -0.101 0.000 2.436 197 W HA -0.108 4.552 4.660 0.000 0.000 0.284 197 W C 2.641 179.057 176.519 -0.171 0.000 1.225 197 W CA 0.989 58.253 57.345 -0.135 0.000 1.271 197 W CB -0.278 29.099 29.460 -0.137 0.000 1.114 197 W HN 0.173 nan 8.180 nan 0.000 0.559 198 Q N 1.394 121.157 119.800 -0.063 0.000 2.050 198 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 198 Q C 1.981 177.912 176.000 -0.115 0.000 0.980 198 Q CA 1.648 57.362 55.803 -0.148 0.000 0.840 198 Q CB -0.287 28.274 28.738 -0.295 0.000 0.898 198 Q HN 0.318 nan 8.270 nan 0.000 0.424 199 R N -0.137 120.286 120.500 -0.127 0.000 2.120 199 R HA -0.015 4.325 4.340 0.000 0.000 0.234 199 R C 2.311 178.594 176.300 -0.027 0.000 1.123 199 R CA 0.950 56.975 56.100 -0.124 0.000 0.975 199 R CB -0.178 30.068 30.300 -0.089 0.000 0.866 199 R HN 0.256 nan 8.270 nan 0.000 0.446 200 L N -0.627 120.546 121.223 -0.085 0.000 2.599 200 L HA 0.144 4.484 4.340 0.000 0.000 0.230 200 L C 1.145 177.980 176.870 -0.059 0.000 1.141 200 L CA 0.580 55.333 54.840 -0.145 0.000 0.877 200 L CB 0.203 42.129 42.059 -0.221 0.000 1.009 200 L HN 0.534 nan 8.230 nan 0.000 0.447 201 G N -0.761 108.028 108.800 -0.019 0.000 2.260 201 G HA2 -0.151 3.809 3.960 0.000 0.000 0.179 201 G HA3 -0.151 3.809 3.960 0.000 0.000 0.179 201 G C 0.331 175.224 174.900 -0.012 0.000 1.002 201 G CA -0.198 44.893 45.100 -0.016 0.000 0.677 201 G HN 0.390 nan 8.290 nan 0.000 0.486 202 A N 0.295 123.119 122.820 0.007 0.000 2.351 202 A HA 0.556 4.876 4.320 0.000 0.000 0.257 202 A C 0.029 177.569 177.584 -0.073 0.000 1.087 202 A CA 0.570 52.594 52.037 -0.022 0.000 0.798 202 A CB 0.575 19.582 19.000 0.013 0.000 1.033 202 A HN 0.438 nan 8.150 nan 0.000 0.488 203 D N 1.567 121.916 120.400 -0.085 0.000 2.396 203 D HA 0.419 5.059 4.640 0.000 0.000 0.225 203 D C -0.854 175.363 176.300 -0.139 0.000 1.121 203 D CA -0.006 53.934 54.000 -0.100 0.000 0.853 203 D CB 0.691 41.448 40.800 -0.072 0.000 1.043 203 D HN 0.121 nan 8.370 nan 0.000 0.500 204 V N 3.574 123.362 119.914 -0.211 0.000 2.513 204 V HA 0.562 4.682 4.120 0.000 0.000 0.299 204 V C 0.325 176.259 176.094 -0.266 0.000 1.035 204 V CA -0.592 61.531 62.300 -0.295 0.000 0.889 204 V CB 1.966 33.461 31.823 -0.547 0.000 0.988 204 V HN 0.596 nan 8.190 nan 0.000 0.440 205 T N 3.573 118.023 114.554 -0.173 0.000 2.879 205 T HA 0.697 5.047 4.350 0.000 0.000 0.290 205 T C -0.305 174.378 174.700 -0.027 0.000 0.993 205 T CA -0.324 61.716 62.100 -0.101 0.000 0.975 205 T CB 1.654 70.484 68.868 -0.063 0.000 0.981 205 T HN 0.941 nan 8.240 nan 0.000 0.439 206 A N 2.877 125.706 122.820 0.016 0.000 2.304 206 A HA 0.767 5.087 4.320 0.000 0.000 0.323 206 A C -0.321 177.352 177.584 0.148 0.000 1.195 206 A CA -0.610 51.508 52.037 0.135 0.000 0.826 206 A CB 0.695 19.863 19.000 0.281 0.000 1.184 206 A HN 0.684 nan 8.150 nan 0.000 0.496 207 V N 2.515 122.504 119.914 0.126 0.000 2.370 207 V HA 0.483 4.603 4.120 0.000 0.000 0.279 207 V C -0.186 175.999 176.094 0.152 0.000 1.029 207 V CA -0.334 62.039 62.300 0.122 0.000 0.870 207 V CB 1.061 32.932 31.823 0.080 0.000 0.984 207 V HN 0.974 nan 8.190 nan 0.000 0.451 208 E N 3.147 123.436 120.200 0.149 0.000 2.224 208 E HA 0.368 4.718 4.350 0.000 0.000 0.265 208 E C 0.001 176.681 176.600 0.134 0.000 0.878 208 E CA -0.664 55.819 56.400 0.138 0.000 0.759 208 E CB 1.410 31.158 29.700 0.080 0.000 1.164 208 E HN 0.392 nan 8.360 nan 0.000 0.414 209 F N 4.470 124.443 119.950 0.038 0.000 2.134 209 F HA 0.101 4.628 4.527 0.000 0.000 0.299 209 F C 0.393 176.193 175.800 -0.001 0.000 1.097 209 F CA 1.094 59.113 58.000 0.031 0.000 1.264 209 F CB 0.163 39.189 39.000 0.044 0.000 1.001 209 F HN 0.452 nan 8.300 nan 0.000 0.479 210 L N -0.964 120.269 121.223 0.016 0.000 2.505 210 L HA 0.246 4.586 4.340 0.000 0.000 0.226 210 L C 1.694 178.472 176.870 -0.153 0.000 1.211 210 L CA 0.140 54.919 54.840 -0.102 0.000 0.828 210 L CB -0.230 41.773 42.059 -0.094 0.000 1.331 210 L HN 0.050 nan 8.230 nan 0.000 0.513 211 G N -1.280 107.461 108.800 -0.099 0.000 3.371 211 G HA2 0.144 4.104 3.960 0.000 0.000 0.248 211 G HA3 0.144 4.104 3.960 0.000 0.000 0.248 211 G C 0.063 174.949 174.900 -0.023 0.000 1.161 211 G CA 0.039 45.102 45.100 -0.061 0.000 0.796 211 G HN 0.741 nan 8.290 nan 0.000 0.539 212 H N -2.234 116.788 119.070 -0.079 0.000 3.017 212 H HA 0.537 5.093 4.556 0.000 0.000 0.346 212 H C -1.331 173.927 175.328 -0.117 0.000 1.286 212 H CA -0.804 55.175 56.048 -0.116 0.000 1.120 212 H CB 1.310 31.013 29.762 -0.098 0.000 1.860 212 H HN 0.152 nan 8.280 nan 0.000 0.542 213 V N -1.573 118.254 119.914 -0.146 0.000 2.713 213 V HA 0.750 4.870 4.120 0.000 0.000 0.307 213 V C 1.014 177.192 176.094 0.141 0.000 1.052 213 V CA 0.306 62.511 62.300 -0.157 0.000 0.967 213 V CB 0.772 32.324 31.823 -0.451 0.000 1.019 213 V HN 1.468 nan 8.190 nan 0.000 0.459 214 G N 0.656 109.560 108.800 0.174 0.000 2.184 214 G HA2 0.336 4.296 3.960 0.000 0.000 0.206 214 G HA3 0.336 4.296 3.960 0.000 0.000 0.206 214 G C 1.438 176.521 174.900 0.304 0.000 0.995 214 G CA 0.292 45.573 45.100 0.301 0.000 0.651 214 G HN 2.954 nan 8.290 nan 0.000 0.511 215 G N -1.689 107.260 108.800 0.247 0.000 2.693 215 G HA2 0.145 4.105 3.960 0.000 0.000 0.226 215 G HA3 0.145 4.105 3.960 0.000 0.000 0.226 215 G C 0.145 175.237 174.900 0.321 0.000 1.354 215 G CA 0.114 45.368 45.100 0.256 0.000 0.873 215 G HN 1.500 nan 8.290 nan 0.000 0.562 216 V N 1.395 121.461 119.914 0.254 0.000 2.715 216 V HA 0.459 4.579 4.120 0.000 0.000 0.299 216 V C 1.981 178.216 176.094 0.234 0.000 1.054 216 V CA 2.022 64.448 62.300 0.210 0.000 1.077 216 V CB 0.398 32.318 31.823 0.161 0.000 0.972 216 V HN 2.848 nan 8.190 nan 0.000 0.484 217 G N 4.056 112.925 108.800 0.116 0.000 2.253 217 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 217 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 217 G C 0.288 175.041 174.900 -0.244 0.000 0.998 217 G CA 0.263 45.427 45.100 0.106 0.000 0.621 217 G HN 0.714 nan 8.290 nan 0.000 0.524 218 I N 1.946 122.227 120.570 -0.481 0.000 2.692 218 I HA 0.341 4.512 4.170 0.000 0.000 0.284 218 I C 0.624 176.294 176.117 -0.744 0.000 1.159 218 I CA -0.050 60.568 61.300 -1.137 0.000 1.423 218 I CB 0.555 38.070 38.000 -0.809 0.000 1.380 218 I HN 0.286 nan 8.210 nan 0.000 0.580 219 D N 6.201 126.133 120.400 -0.780 0.000 2.390 219 D HA 0.010 4.650 4.640 0.000 0.000 0.249 219 D C 1.070 177.103 176.300 -0.446 0.000 1.144 219 D CA -0.272 53.359 54.000 -0.615 0.000 0.880 219 D CB 0.934 41.222 40.800 -0.854 0.000 1.182 219 D HN 0.408 nan 8.370 nan 0.000 0.451 220 M N 2.531 121.911 119.600 -0.365 0.000 2.080 220 M HA -0.146 4.334 4.480 0.000 0.000 0.260 220 M C 1.857 178.043 176.300 -0.189 0.000 1.068 220 M CA 1.567 56.703 55.300 -0.274 0.000 1.109 220 M CB -1.153 31.314 32.600 -0.221 0.000 1.342 220 M HN 0.731 nan 8.290 nan 0.000 0.405 221 E N 0.366 120.459 120.200 -0.178 0.000 2.085 221 E HA -0.197 4.153 4.350 0.000 0.000 0.194 221 E C 1.959 178.497 176.600 -0.103 0.000 0.994 221 E CA 1.133 57.462 56.400 -0.119 0.000 0.801 221 E CB 0.120 29.757 29.700 -0.105 0.000 0.743 221 E HN 0.311 nan 8.360 nan 0.000 0.453 222 I N 1.002 121.483 120.570 -0.149 0.000 2.179 222 I HA -0.221 3.949 4.170 0.000 0.000 0.242 222 I C 2.662 178.753 176.117 -0.044 0.000 1.088 222 I CA 1.244 62.484 61.300 -0.099 0.000 1.357 222 I CB -1.382 36.526 38.000 -0.153 0.000 1.051 222 I HN 0.218 nan 8.210 nan 0.000 0.409 223 S N 0.523 116.166 115.700 -0.094 0.000 2.370 223 S HA -0.244 4.226 4.470 0.000 0.000 0.226 223 S C 2.067 176.683 174.600 0.027 0.000 1.033 223 S CA 1.728 59.932 58.200 0.008 0.000 1.011 223 S CB -0.015 63.149 63.200 -0.060 0.000 0.852 223 S HN 0.267 nan 8.310 nan 0.000 0.457 224 K N 1.240 121.623 120.400 -0.029 0.000 2.025 224 K HA 0.091 4.411 4.320 0.000 0.000 0.207 224 K C 1.958 178.551 176.600 -0.012 0.000 1.049 224 K CA 1.534 57.796 56.287 -0.041 0.000 0.933 224 K CB -0.225 32.246 32.500 -0.047 0.000 0.714 224 K HN 0.304 nan 8.250 nan 0.000 0.438 225 N N -0.089 118.623 118.700 0.019 0.000 2.223 225 N HA -0.161 4.579 4.740 0.000 0.000 0.185 225 N C 1.455 177.037 175.510 0.120 0.000 1.016 225 N CA 0.849 53.929 53.050 0.051 0.000 0.863 225 N CB -0.310 38.206 38.487 0.048 0.000 0.983 225 N HN 0.122 nan 8.380 nan 0.000 0.429 226 F N 2.047 121.964 119.950 -0.054 0.000 2.084 226 F HA -0.112 4.415 4.527 0.000 0.000 0.296 226 F C 2.476 178.230 175.800 -0.077 0.000 1.111 226 F CA 1.429 59.401 58.000 -0.047 0.000 1.224 226 F CB -0.830 38.139 39.000 -0.053 0.000 0.991 226 F HN 0.075 nan 8.300 nan 0.000 0.471 227 Q N 0.354 120.023 119.800 -0.218 0.000 2.077 227 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 227 Q C 2.401 178.293 176.000 -0.179 0.000 0.989 227 Q CA 2.273 57.809 55.803 -0.445 0.000 0.853 227 Q CB -0.187 28.273 28.738 -0.464 0.000 0.907 227 Q HN 0.441 nan 8.270 nan 0.000 0.418 228 R N -0.115 120.342 120.500 -0.070 0.000 2.083 228 R HA -0.153 4.187 4.340 0.000 0.000 0.237 228 R C 2.363 178.683 176.300 0.034 0.000 1.137 228 R CA 1.786 57.886 56.100 0.000 0.000 0.951 228 R CB -0.434 29.875 30.300 0.016 0.000 0.851 228 R HN 0.371 nan 8.270 nan 0.000 0.434 229 I N 0.770 121.367 120.570 0.044 0.000 2.252 229 I HA -0.262 3.908 4.170 0.000 0.000 0.245 229 I C 2.265 178.431 176.117 0.082 0.000 1.102 229 I CA 1.164 62.514 61.300 0.083 0.000 1.385 229 I CB -0.238 37.841 38.000 0.131 0.000 1.064 229 I HN 0.135 nan 8.210 nan 0.000 0.414 230 L N 0.002 121.230 121.223 0.009 0.000 2.046 230 L HA -0.244 4.096 4.340 0.000 0.000 0.208 230 L C 2.675 179.651 176.870 0.177 0.000 1.077 230 L CA 1.496 56.369 54.840 0.055 0.000 0.747 230 L CB -0.623 41.340 42.059 -0.160 0.000 0.896 230 L HN 0.307 nan 8.230 nan 0.000 0.432 231 Q N -0.090 119.819 119.800 0.181 0.000 2.061 231 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 231 Q C 2.211 178.288 176.000 0.127 0.000 0.984 231 Q CA 1.652 57.565 55.803 0.184 0.000 0.846 231 Q CB -0.081 28.758 28.738 0.169 0.000 0.902 231 Q HN 0.183 nan 8.270 nan 0.000 0.421 232 K N 0.813 121.277 120.400 0.107 0.000 2.160 232 K HA -0.189 4.131 4.320 0.000 0.000 0.206 232 K C 1.755 178.416 176.600 0.102 0.000 1.047 232 K CA 1.451 57.795 56.287 0.095 0.000 0.930 232 K CB 0.062 32.619 32.500 0.094 0.000 0.720 232 K HN 0.238 nan 8.250 nan 0.000 0.450 233 Q N -2.080 117.793 119.800 0.122 0.000 2.432 233 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 233 Q C 0.861 176.902 176.000 0.069 0.000 0.945 233 Q CA 0.725 56.595 55.803 0.111 0.000 0.924 233 Q CB 0.643 29.469 28.738 0.145 0.000 1.016 233 Q HN 0.520 nan 8.270 nan 0.000 0.503 234 G N 0.253 109.103 108.800 0.083 0.000 2.229 234 G HA2 -0.232 3.728 3.960 0.000 0.000 0.189 234 G HA3 -0.232 3.728 3.960 0.000 0.000 0.189 234 G C -0.336 174.584 174.900 0.033 0.000 1.000 234 G CA -0.646 44.475 45.100 0.035 0.000 0.663 234 G HN 0.271 nan 8.290 nan 0.000 0.493 235 F N 3.834 123.725 119.950 -0.099 0.000 2.466 235 F HA 0.571 5.098 4.527 0.000 0.000 0.363 235 F C 0.803 176.373 175.800 -0.382 0.000 1.109 235 F CA -0.657 57.197 58.000 -0.242 0.000 1.161 235 F CB 0.362 39.240 39.000 -0.203 0.000 1.117 235 F HN 0.015 nan 8.300 nan 0.000 0.539 236 K N 5.631 125.999 120.400 -0.053 0.000 2.110 236 K HA 0.544 4.864 4.320 0.000 0.000 0.263 236 K C -1.331 175.013 176.600 -0.426 0.000 0.975 236 K CA -0.502 55.700 56.287 -0.142 0.000 0.895 236 K CB 1.421 33.889 32.500 -0.053 0.000 1.060 236 K HN 0.347 nan 8.250 nan 0.000 0.448 237 F N 0.903 120.896 119.950 0.072 0.000 2.565 237 F HA 0.368 4.895 4.527 0.000 0.000 0.313 237 F C 0.075 175.884 175.800 0.016 0.000 1.091 237 F CA -1.003 57.014 58.000 0.029 0.000 0.915 237 F CB 1.726 40.694 39.000 -0.053 0.000 1.208 237 F HN 0.032 nan 8.300 nan 0.000 0.453 238 K N 4.660 125.183 120.400 0.206 0.000 2.530 238 K HA 0.450 4.770 4.320 0.000 0.000 0.230 238 K C -0.833 175.831 176.600 0.106 0.000 1.002 238 K CA -0.150 56.208 56.287 0.118 0.000 1.014 238 K CB 1.234 33.781 32.500 0.078 0.000 1.286 238 K HN 0.583 nan 8.250 nan 0.000 0.480 239 L N 1.136 122.402 121.223 0.071 0.000 2.454 239 L HA 0.278 4.618 4.340 0.000 0.000 0.256 239 L C 0.830 177.680 176.870 -0.034 0.000 1.136 239 L CA -0.685 54.161 54.840 0.009 0.000 0.804 239 L CB 0.257 42.295 42.059 -0.036 0.000 1.181 239 L HN 0.610 nan 8.230 nan 0.000 0.469 240 N N 0.068 118.707 118.700 -0.102 0.000 2.727 240 N HA -0.149 4.591 4.740 0.000 0.000 0.249 240 N C -0.680 174.743 175.510 -0.144 0.000 1.048 240 N CA 0.897 53.832 53.050 -0.190 0.000 0.714 240 N CB -1.153 37.251 38.487 -0.138 0.000 0.959 240 N HN 0.684 nan 8.380 nan 0.000 0.544 241 T N 0.360 114.874 114.554 -0.066 0.000 2.886 241 T HA 0.353 4.703 4.350 0.000 0.000 0.292 241 T C 0.135 174.949 174.700 0.190 0.000 1.012 241 T CA -0.686 61.438 62.100 0.040 0.000 0.982 241 T CB 2.814 71.718 68.868 0.061 0.000 1.018 241 T HN 0.119 nan 8.240 nan 0.000 0.451 242 K N 2.370 122.915 120.400 0.242 0.000 2.138 242 K HA 0.644 4.964 4.320 0.000 0.000 0.263 242 K C -0.948 175.791 176.600 0.233 0.000 0.965 242 K CA -0.634 55.872 56.287 0.365 0.000 0.868 242 K CB 1.101 33.830 32.500 0.381 0.000 1.083 242 K HN 0.331 nan 8.250 nan 0.000 0.443 243 V N 3.946 124.017 119.914 0.262 0.000 2.364 243 V HA 0.066 4.186 4.120 0.000 0.000 0.272 243 V C 1.189 177.421 176.094 0.230 0.000 1.036 243 V CA -0.300 62.095 62.300 0.157 0.000 0.880 243 V CB 1.078 32.885 31.823 -0.027 0.000 0.991 243 V HN 1.057 nan 8.190 nan 0.000 0.460 244 T N 0.887 115.520 114.554 0.133 0.000 3.100 244 T HA 0.474 4.824 4.350 0.000 0.000 0.253 244 T C 0.722 175.492 174.700 0.117 0.000 1.118 244 T CA 0.440 62.621 62.100 0.135 0.000 1.058 244 T CB 0.227 69.147 68.868 0.087 0.000 0.953 244 T HN 1.249 nan 8.240 nan 0.000 0.515 245 G N -0.250 108.582 108.800 0.053 0.000 2.352 245 G HA2 0.545 4.505 3.960 0.000 0.000 0.302 245 G HA3 0.545 4.505 3.960 0.000 0.000 0.302 245 G C -1.818 173.043 174.900 -0.064 0.000 1.370 245 G CA -0.464 44.645 45.100 0.015 0.000 0.918 245 G HN 0.857 nan 8.290 nan 0.000 0.610 246 A N -0.721 122.061 122.820 -0.064 0.000 2.549 246 A HA 1.054 5.375 4.320 0.000 0.000 0.297 246 A C -0.230 177.328 177.584 -0.044 0.000 1.061 246 A CA 0.273 52.265 52.037 -0.075 0.000 0.690 246 A CB 1.961 20.886 19.000 -0.125 0.000 1.287 246 A HN 2.393 nan 8.150 nan 0.000 0.402 247 T N -0.791 113.739 114.554 -0.040 0.000 2.991 247 T HA 0.581 4.931 4.350 0.000 0.000 0.303 247 T C -0.763 173.917 174.700 -0.033 0.000 1.015 247 T CA -0.706 61.377 62.100 -0.028 0.000 1.007 247 T CB 1.414 70.271 68.868 -0.018 0.000 1.034 247 T HN 0.729 nan 8.240 nan 0.000 0.446 248 K N 2.698 123.080 120.400 -0.031 0.000 2.249 248 K HA 0.353 4.673 4.320 0.000 0.000 0.280 248 K C -0.322 176.261 176.600 -0.028 0.000 1.033 248 K CA -0.556 55.711 56.287 -0.034 0.000 0.946 248 K CB 0.611 33.091 32.500 -0.033 0.000 1.005 248 K HN 0.620 nan 8.250 nan 0.000 0.469 249 K N 1.066 121.448 120.400 -0.029 0.000 2.166 249 K HA 0.119 4.439 4.320 0.000 0.000 0.245 249 K C 1.245 177.830 176.600 -0.024 0.000 0.967 249 K CA -0.479 55.793 56.287 -0.025 0.000 0.863 249 K CB 1.524 34.010 32.500 -0.025 0.000 1.107 249 K HN 0.697 nan 8.250 nan 0.000 0.436 250 S N 0.357 116.045 115.700 -0.020 0.000 2.440 250 S HA -0.205 4.265 4.470 0.000 0.000 0.240 250 S C 1.143 175.730 174.600 -0.021 0.000 1.014 250 S CA 1.812 60.001 58.200 -0.019 0.000 0.980 250 S CB -0.466 62.725 63.200 -0.015 0.000 0.775 250 S HN 0.793 nan 8.310 nan 0.000 0.499 251 D N 0.359 120.745 120.400 -0.023 0.000 2.340 251 D HA 0.247 4.887 4.640 0.000 0.000 0.220 251 D C 1.455 177.737 176.300 -0.030 0.000 1.039 251 D CA 0.671 54.656 54.000 -0.025 0.000 0.866 251 D CB -0.603 40.183 40.800 -0.024 0.000 0.913 251 D HN 0.566 nan 8.370 nan 0.000 0.523 252 G N -0.025 108.755 108.800 -0.032 0.000 2.234 252 G HA2 -0.272 3.688 3.960 0.000 0.000 0.235 252 G HA3 -0.272 3.688 3.960 0.000 0.000 0.235 252 G C 0.416 175.289 174.900 -0.046 0.000 0.997 252 G CA 0.094 45.170 45.100 -0.039 0.000 0.623 252 G HN 0.380 nan 8.290 nan 0.000 0.514 253 K N 0.297 120.671 120.400 -0.043 0.000 2.180 253 K HA 0.584 4.904 4.320 0.000 0.000 0.251 253 K C 0.252 176.823 176.600 -0.048 0.000 1.014 253 K CA 0.047 56.305 56.287 -0.048 0.000 0.913 253 K CB 0.909 33.384 32.500 -0.042 0.000 1.008 253 K HN 0.355 nan 8.250 nan 0.000 0.490 254 I N 1.495 122.032 120.570 -0.054 0.000 2.466 254 I HA 0.119 4.289 4.170 0.000 0.000 0.289 254 I C -0.746 175.340 176.117 -0.053 0.000 1.026 254 I CA -0.821 60.446 61.300 -0.056 0.000 1.078 254 I CB 1.988 39.947 38.000 -0.069 0.000 1.249 254 I HN 0.311 nan 8.210 nan 0.000 0.429 255 D N 5.620 125.992 120.400 -0.047 0.000 2.280 255 D HA 0.367 5.007 4.640 0.000 0.000 0.236 255 D C -0.618 175.653 176.300 -0.050 0.000 1.082 255 D CA -0.035 53.940 54.000 -0.041 0.000 0.834 255 D CB 2.215 42.997 40.800 -0.030 0.000 1.100 255 D HN 0.029 nan 8.370 nan 0.000 0.486 256 V N 2.592 122.474 119.914 -0.053 0.000 2.347 256 V HA 0.296 4.416 4.120 0.000 0.000 0.280 256 V C 0.303 176.372 176.094 -0.041 0.000 1.021 256 V CA -0.626 61.635 62.300 -0.065 0.000 0.847 256 V CB 1.503 33.279 31.823 -0.079 0.000 0.990 256 V HN 0.428 nan 8.190 nan 0.000 0.444 257 S N 6.306 121.986 115.700 -0.032 0.000 2.537 257 S HA 0.750 5.220 4.470 0.000 0.000 0.275 257 S C -0.145 174.460 174.600 0.010 0.000 1.272 257 S CA -0.367 57.829 58.200 -0.006 0.000 1.050 257 S CB 0.723 63.927 63.200 0.006 0.000 0.961 257 S HN 0.699 nan 8.310 nan 0.000 0.496 258 I N -0.275 120.309 120.570 0.023 0.000 3.174 258 I HA 0.779 4.949 4.170 0.000 0.000 0.313 258 I C -0.823 175.324 176.117 0.050 0.000 1.155 258 I CA -0.941 60.386 61.300 0.045 0.000 0.977 258 I CB 2.257 40.281 38.000 0.041 0.000 1.248 258 I HN 0.427 nan 8.210 nan 0.000 0.453 259 E N 1.204 121.444 120.200 0.067 0.000 2.430 259 E HA 0.613 4.963 4.350 0.000 0.000 0.279 259 E C -1.231 175.403 176.600 0.057 0.000 1.003 259 E CA -1.246 55.189 56.400 0.058 0.000 0.801 259 E CB 2.384 32.124 29.700 0.068 0.000 1.313 259 E HN 0.879 nan 8.360 nan 0.000 0.459 260 A N 0.750 123.590 122.820 0.034 0.000 2.462 260 A HA 0.386 4.706 4.320 0.000 0.000 0.243 260 A C 1.115 178.706 177.584 0.012 0.000 1.076 260 A CA 0.786 52.828 52.037 0.009 0.000 0.773 260 A CB 0.387 19.385 19.000 -0.003 0.000 1.010 260 A HN 0.742 nan 8.150 nan 0.000 0.493 261 A N 1.890 124.675 122.820 -0.058 0.000 1.986 261 A HA -0.100 4.220 4.320 0.000 0.000 0.220 261 A C 2.107 179.679 177.584 -0.020 0.000 1.171 261 A CA 2.286 54.259 52.037 -0.106 0.000 0.640 261 A CB -0.769 17.849 19.000 -0.636 0.000 0.811 261 A HN 1.780 nan 8.150 nan 0.000 0.451 262 S N -1.244 114.429 115.700 -0.044 0.000 2.660 262 S HA 0.453 4.923 4.470 0.000 0.000 0.227 262 S C 0.778 175.390 174.600 0.019 0.000 0.948 262 S CA 0.583 58.779 58.200 -0.006 0.000 0.948 262 S CB -1.030 62.154 63.200 -0.026 0.000 0.779 262 S HN 2.072 nan 8.310 nan 0.000 0.487 263 G N -0.690 108.131 108.800 0.034 0.000 2.788 263 G HA2 0.452 4.412 3.960 0.000 0.000 0.686 263 G HA3 0.452 4.412 3.960 0.000 0.000 0.686 263 G C 0.212 175.128 174.900 0.026 0.000 1.147 263 G CA -0.561 44.561 45.100 0.037 0.000 0.755 263 G HN 1.974 nan 8.290 nan 0.000 0.634 264 G N 0.959 109.776 108.800 0.029 0.000 2.660 264 G HA2 0.358 4.318 3.960 0.000 0.000 0.247 264 G HA3 0.358 4.318 3.960 0.000 0.000 0.247 264 G C 0.454 175.367 174.900 0.022 0.000 1.328 264 G CA 0.801 45.914 45.100 0.022 0.000 0.884 264 G HN 2.370 nan 8.290 nan 0.000 0.531 265 K N -1.565 118.845 120.400 0.017 0.000 3.451 265 K HA 0.011 4.331 4.320 0.000 0.000 0.273 265 K C 0.741 177.353 176.600 0.020 0.000 0.944 265 K CA 1.169 57.465 56.287 0.016 0.000 0.734 265 K CB -1.503 31.005 32.500 0.013 0.000 1.437 265 K HN 2.306 nan 8.250 nan 0.000 0.454 266 A N 2.096 124.928 122.820 0.020 0.000 2.511 266 A HA 0.236 4.556 4.320 0.000 0.000 0.242 266 A C 0.048 177.643 177.584 0.017 0.000 1.069 266 A CA 0.466 52.516 52.037 0.022 0.000 0.763 266 A CB 0.290 19.302 19.000 0.020 0.000 1.001 266 A HN 0.567 nan 8.150 nan 0.000 0.498 267 E N 0.266 120.476 120.200 0.017 0.000 2.449 267 E HA 0.629 4.979 4.350 0.000 0.000 0.278 267 E C -1.719 174.885 176.600 0.006 0.000 0.992 267 E CA -0.875 55.532 56.400 0.011 0.000 0.807 267 E CB 2.398 32.104 29.700 0.011 0.000 1.350 267 E HN 0.378 nan 8.360 nan 0.000 0.462 268 V N 1.863 121.777 119.914 -0.000 0.000 2.623 268 V HA 0.452 4.572 4.120 0.000 0.000 0.304 268 V C -0.850 175.236 176.094 -0.013 0.000 1.054 268 V CA -0.584 61.711 62.300 -0.008 0.000 0.882 268 V CB 1.573 33.391 31.823 -0.009 0.000 1.002 268 V HN 0.499 nan 8.190 nan 0.000 0.424 269 I N 3.141 123.699 120.570 -0.020 0.000 2.433 269 I HA 0.523 4.693 4.170 0.000 0.000 0.292 269 I C 0.071 176.167 176.117 -0.035 0.000 1.001 269 I CA -0.231 61.053 61.300 -0.026 0.000 1.119 269 I CB 2.302 40.285 38.000 -0.027 0.000 1.289 269 I HN 0.516 nan 8.210 nan 0.000 0.438 270 T N 4.973 119.506 114.554 -0.036 0.000 2.829 270 T HA 0.570 4.920 4.350 0.000 0.000 0.282 270 T C -0.319 174.351 174.700 -0.051 0.000 0.990 270 T CA -0.501 61.574 62.100 -0.042 0.000 1.028 270 T CB 1.116 69.963 68.868 -0.035 0.000 0.951 270 T HN 0.827 nan 8.240 nan 0.000 0.460 271 C N 1.006 120.269 119.300 -0.060 0.000 3.340 271 C HA 0.641 5.101 4.460 0.000 0.000 0.333 271 C C 0.576 175.518 174.990 -0.079 0.000 1.464 271 C CA -0.766 58.208 59.018 -0.073 0.000 1.337 271 C CB 1.109 28.799 27.740 -0.084 0.000 1.740 271 C HN 0.788 nan 8.230 nan 0.000 0.450 272 D N -0.088 120.255 120.400 -0.095 0.000 2.324 272 D HA 0.186 4.826 4.640 0.000 0.000 0.212 272 D C 0.059 176.284 176.300 -0.125 0.000 0.984 272 D CA 1.186 55.125 54.000 -0.103 0.000 0.885 272 D CB 0.927 41.662 40.800 -0.108 0.000 0.996 272 D HN 0.418 nan 8.370 nan 0.000 0.505 273 V N 1.705 121.532 119.914 -0.145 0.000 2.686 273 V HA 0.273 4.393 4.120 0.000 0.000 0.306 273 V C -1.067 174.943 176.094 -0.140 0.000 1.065 273 V CA -0.903 61.298 62.300 -0.164 0.000 0.894 273 V CB 2.927 34.603 31.823 -0.245 0.000 1.004 273 V HN -0.066 nan 8.190 nan 0.000 0.424 274 L N 5.816 126.967 121.223 -0.119 0.000 2.298 274 L HA 0.693 5.033 4.340 0.000 0.000 0.284 274 L C -0.893 175.925 176.870 -0.086 0.000 1.013 274 L CA -0.328 54.451 54.840 -0.102 0.000 0.824 274 L CB 1.343 43.341 42.059 -0.102 0.000 1.221 274 L HN 0.652 nan 8.230 nan 0.000 0.418 275 L N 6.850 128.034 121.223 -0.065 0.000 2.265 275 L HA 0.558 4.898 4.340 0.000 0.000 0.289 275 L C -1.005 175.865 176.870 0.000 0.000 1.033 275 L CA -0.187 54.638 54.840 -0.026 0.000 0.814 275 L CB 1.469 43.529 42.059 0.003 0.000 1.203 275 L HN 0.379 nan 8.230 nan 0.000 0.423 276 V N 5.163 125.084 119.914 0.011 0.000 2.348 276 V HA 0.305 4.425 4.120 0.000 0.000 0.270 276 V C 0.010 176.154 176.094 0.083 0.000 1.037 276 V CA -0.336 61.989 62.300 0.042 0.000 0.872 276 V CB 0.597 32.450 31.823 0.049 0.000 1.002 276 V HN 0.995 nan 8.190 nan 0.000 0.464 277 C N 4.058 123.423 119.300 0.108 0.000 3.493 277 C HA 0.498 4.958 4.460 0.000 0.000 0.228 277 C C 0.707 175.775 174.990 0.130 0.000 1.227 277 C CA -0.821 58.267 59.018 0.116 0.000 1.291 277 C CB -1.216 26.596 27.740 0.120 0.000 1.820 277 C HN 0.855 nan 8.230 nan 0.000 0.547 278 I N -0.114 120.538 120.570 0.137 0.000 3.884 278 I HA 0.667 4.837 4.170 0.000 0.000 0.330 278 I C 0.767 176.939 176.117 0.092 0.000 1.451 278 I CA 0.535 61.912 61.300 0.129 0.000 1.165 278 I CB -0.295 37.797 38.000 0.153 0.000 1.097 278 I HN 0.884 nan 8.210 nan 0.000 0.404 279 G N 1.225 110.080 108.800 0.090 0.000 2.371 279 G HA2 0.058 4.018 3.960 0.000 0.000 0.663 279 G HA3 0.058 4.018 3.960 0.000 0.000 0.663 279 G C -1.120 173.820 174.900 0.066 0.000 1.311 279 G CA -1.085 44.059 45.100 0.074 0.000 0.985 279 G HN 0.369 nan 8.290 nan 0.000 0.566 280 R N -0.610 119.924 120.500 0.057 0.000 2.867 280 R HA 0.814 5.154 4.340 0.000 0.000 0.268 280 R C 0.150 176.481 176.300 0.051 0.000 1.014 280 R CA -0.958 55.175 56.100 0.055 0.000 0.946 280 R CB 2.262 32.592 30.300 0.050 0.000 1.208 280 R HN 0.933 nan 8.270 nan 0.000 0.477 281 R N -0.001 120.536 120.500 0.063 0.000 2.808 281 R HA 0.557 4.897 4.340 0.000 0.000 0.272 281 R C -3.011 173.342 176.300 0.088 0.000 0.995 281 R CA -2.306 53.831 56.100 0.061 0.000 0.917 281 R CB 1.516 31.849 30.300 0.054 0.000 1.217 281 R HN 0.237 nan 8.270 nan 0.000 0.471 282 P HA -0.030 nan 4.420 nan 0.000 0.265 282 P C -1.347 176.036 177.300 0.138 0.000 1.193 282 P CA 0.116 63.271 63.100 0.091 0.000 0.765 282 P CB 0.150 31.880 31.700 0.050 0.000 0.823 283 F N 3.792 123.751 119.950 0.015 0.000 2.361 283 F HA 0.402 4.929 4.527 0.000 0.000 0.364 283 F C 0.552 176.366 175.800 0.024 0.000 1.117 283 F CA -0.050 57.964 58.000 0.022 0.000 1.071 283 F CB 0.948 39.959 39.000 0.018 0.000 1.188 283 F HN 0.297 nan 8.300 nan 0.000 0.464 284 T N 0.938 115.207 114.554 -0.474 0.000 3.332 284 T HA 0.256 4.606 4.350 0.000 0.000 0.304 284 T C 0.204 174.665 174.700 -0.398 0.000 0.971 284 T CA -0.544 61.365 62.100 -0.318 0.000 0.954 284 T CB -0.416 68.375 68.868 -0.129 0.000 1.175 284 T HN 0.439 nan 8.240 nan 0.000 0.519 285 K N 2.971 122.916 120.400 -0.759 0.000 2.504 285 K HA 0.056 4.376 4.320 0.000 0.000 0.278 285 K C 0.048 176.596 176.600 -0.086 0.000 1.025 285 K CA 0.179 56.220 56.287 -0.411 0.000 1.093 285 K CB 0.031 32.265 32.500 -0.444 0.000 0.873 285 K HN 0.225 nan 8.250 nan 0.000 0.483 286 N N 1.953 120.630 118.700 -0.038 0.000 2.714 286 N HA -0.227 4.513 4.740 0.000 0.000 0.252 286 N C 0.062 175.647 175.510 0.125 0.000 1.014 286 N CA 0.515 53.580 53.050 0.025 0.000 0.735 286 N CB -0.739 37.725 38.487 -0.038 0.000 0.924 286 N HN 0.413 nan 8.380 nan 0.000 0.540 287 L N -0.851 120.411 121.223 0.064 0.000 2.529 287 L HA 0.294 4.634 4.340 0.000 0.000 0.223 287 L C 1.593 178.492 176.870 0.049 0.000 1.113 287 L CA 1.731 56.615 54.840 0.074 0.000 0.861 287 L CB -0.178 41.895 42.059 0.022 0.000 1.012 287 L HN 0.527 nan 8.230 nan 0.000 0.461 288 G N -1.129 107.687 108.800 0.026 0.000 2.141 288 G HA2 -0.275 3.685 3.960 0.000 0.000 0.231 288 G HA3 -0.275 3.685 3.960 0.000 0.000 0.231 288 G C 0.957 175.860 174.900 0.005 0.000 0.984 288 G CA 0.478 45.588 45.100 0.016 0.000 0.660 288 G HN 0.359 nan 8.290 nan 0.000 0.525 289 L N -0.259 120.963 121.223 -0.002 0.000 2.046 289 L HA 0.014 4.354 4.340 0.000 0.000 0.208 289 L C 2.588 179.452 176.870 -0.010 0.000 1.077 289 L CA 1.947 56.782 54.840 -0.007 0.000 0.747 289 L CB -0.356 41.695 42.059 -0.013 0.000 0.896 289 L HN 0.428 nan 8.230 nan 0.000 0.432 290 E N 0.332 120.524 120.200 -0.013 0.000 2.072 290 E HA -0.236 4.114 4.350 0.000 0.000 0.191 290 E C 2.039 178.633 176.600 -0.010 0.000 0.985 290 E CA 1.136 57.528 56.400 -0.013 0.000 0.801 290 E CB 0.202 29.893 29.700 -0.016 0.000 0.750 290 E HN 0.383 nan 8.360 nan 0.000 0.452 291 E N 0.334 120.530 120.200 -0.008 0.000 2.110 291 E HA -0.171 4.179 4.350 0.000 0.000 0.193 291 E C 1.781 178.378 176.600 -0.005 0.000 0.988 291 E CA 0.568 56.965 56.400 -0.006 0.000 0.804 291 E CB -0.065 29.634 29.700 -0.002 0.000 0.745 291 E HN 0.131 nan 8.360 nan 0.000 0.458 292 L N -1.092 120.128 121.223 -0.005 0.000 2.395 292 L HA 0.126 4.466 4.340 0.000 0.000 0.218 292 L C 1.373 178.237 176.870 -0.010 0.000 1.130 292 L CA 1.561 56.398 54.840 -0.006 0.000 0.826 292 L CB -0.085 41.972 42.059 -0.004 0.000 0.941 292 L HN 0.296 nan 8.230 nan 0.000 0.451 293 G N -0.601 108.192 108.800 -0.010 0.000 2.157 293 G HA2 -0.260 3.700 3.960 0.000 0.000 0.239 293 G HA3 -0.260 3.700 3.960 0.000 0.000 0.239 293 G C 0.387 175.278 174.900 -0.014 0.000 0.982 293 G CA 0.149 45.242 45.100 -0.012 0.000 0.650 293 G HN 0.288 nan 8.290 nan 0.000 0.527 294 I N 1.838 122.399 120.570 -0.014 0.000 2.291 294 I HA 0.246 4.416 4.170 0.000 0.000 0.292 294 I C 0.571 176.680 176.117 -0.013 0.000 1.064 294 I CA -0.299 60.992 61.300 -0.015 0.000 1.269 294 I CB 0.715 38.707 38.000 -0.013 0.000 1.418 294 I HN 0.130 nan 8.210 nan 0.000 0.485 295 E N 6.406 126.598 120.200 -0.013 0.000 2.313 295 E HA 0.366 4.716 4.350 0.000 0.000 0.276 295 E C -0.644 175.950 176.600 -0.010 0.000 1.031 295 E CA -0.473 55.919 56.400 -0.012 0.000 0.857 295 E CB 1.354 31.047 29.700 -0.011 0.000 1.040 295 E HN 0.469 nan 8.360 nan 0.000 0.408 296 L N 2.749 123.966 121.223 -0.011 0.000 2.399 296 L HA 0.187 4.527 4.340 0.000 0.000 0.266 296 L C 0.511 177.377 176.870 -0.006 0.000 1.114 296 L CA -0.905 53.930 54.840 -0.008 0.000 0.804 296 L CB 0.556 42.608 42.059 -0.013 0.000 1.146 296 L HN 0.621 nan 8.230 nan 0.000 0.451 297 D N 1.684 122.083 120.400 -0.002 0.000 2.398 297 D HA 0.095 4.735 4.640 0.000 0.000 0.247 297 D C -1.795 174.503 176.300 -0.004 0.000 1.227 297 D CA -1.739 52.260 54.000 -0.002 0.000 0.980 297 D CB -0.065 40.736 40.800 0.002 0.000 1.106 297 D HN 0.235 nan 8.370 nan 0.000 0.493 298 P HA -0.147 nan 4.420 nan 0.000 0.220 298 P C 0.715 178.011 177.300 -0.006 0.000 1.144 298 P CA 1.130 64.227 63.100 -0.006 0.000 0.800 298 P CB 0.151 31.848 31.700 -0.005 0.000 0.772 299 R N -1.254 119.244 120.500 -0.003 0.000 2.334 299 R HA 0.306 4.646 4.340 0.000 0.000 0.220 299 R C 1.302 177.603 176.300 0.001 0.000 0.917 299 R CA 0.574 56.673 56.100 -0.002 0.000 1.073 299 R CB -0.199 30.102 30.300 0.002 0.000 1.056 299 R HN 0.191 nan 8.270 nan 0.000 0.506 300 G N 1.302 110.101 108.800 -0.002 0.000 2.157 300 G HA2 -0.304 3.656 3.960 0.000 0.000 0.239 300 G HA3 -0.304 3.656 3.960 0.000 0.000 0.239 300 G C -0.024 174.878 174.900 0.003 0.000 0.982 300 G CA -0.308 44.790 45.100 -0.003 0.000 0.650 300 G HN 0.262 nan 8.290 nan 0.000 0.527 301 R N -0.354 120.151 120.500 0.008 0.000 2.500 301 R HA 0.641 4.981 4.340 0.000 0.000 0.275 301 R C 0.509 176.819 176.300 0.016 0.000 1.051 301 R CA -0.708 55.401 56.100 0.016 0.000 1.088 301 R CB 1.059 31.370 30.300 0.019 0.000 1.063 301 R HN 0.250 nan 8.270 nan 0.000 0.511 302 I N 3.883 124.469 120.570 0.027 0.000 2.379 302 I HA 0.151 4.321 4.170 0.000 0.000 0.290 302 I C -1.967 174.170 176.117 0.034 0.000 1.063 302 I CA -2.062 59.255 61.300 0.028 0.000 1.351 302 I CB 0.907 38.931 38.000 0.039 0.000 1.410 302 I HN 0.217 nan 8.210 nan 0.000 0.505 303 P HA 0.123 nan 4.420 nan 0.000 0.271 303 P C -0.832 176.473 177.300 0.009 0.000 1.216 303 P CA -0.056 63.051 63.100 0.011 0.000 0.771 303 P CB 0.797 32.496 31.700 -0.002 0.000 0.864 304 V N -0.022 119.894 119.914 0.003 0.000 3.114 304 V HA 0.682 4.802 4.120 0.000 0.000 0.308 304 V C -0.441 175.601 176.094 -0.086 0.000 1.168 304 V CA -1.143 61.146 62.300 -0.019 0.000 1.015 304 V CB 2.107 33.963 31.823 0.055 0.000 1.050 304 V HN 0.525 nan 8.190 nan 0.000 0.433 305 N N 0.164 118.796 118.700 -0.113 0.000 2.495 305 N HA 0.293 5.033 4.740 0.000 0.000 0.294 305 N C 1.130 176.486 175.510 -0.257 0.000 1.276 305 N CA 0.208 53.177 53.050 -0.135 0.000 0.973 305 N CB -0.181 38.253 38.487 -0.087 0.000 1.143 305 N HN 0.976 nan 8.380 nan 0.000 0.589 306 T N -3.439 110.992 114.554 -0.204 0.000 3.051 306 T HA -0.012 4.338 4.350 0.000 0.000 0.269 306 T C 1.042 175.584 174.700 -0.263 0.000 1.127 306 T CA 0.806 62.745 62.100 -0.267 0.000 1.107 306 T CB -0.310 68.494 68.868 -0.107 0.000 0.898 306 T HN 0.500 nan 8.240 nan 0.000 0.517 307 R N -0.502 119.929 120.500 -0.116 0.000 2.362 307 R HA 0.388 4.728 4.340 0.000 0.000 0.227 307 R C -0.249 176.262 176.300 0.352 0.000 0.905 307 R CA -0.255 55.922 56.100 0.129 0.000 1.067 307 R CB -0.103 30.304 30.300 0.179 0.000 1.078 307 R HN 0.352 nan 8.270 nan 0.000 0.516 308 F N 0.061 120.107 119.950 0.160 0.000 2.926 308 F HA -0.274 4.253 4.527 0.000 0.000 0.288 308 F C -0.062 175.850 175.800 0.186 0.000 0.756 308 F CA 0.518 58.630 58.000 0.187 0.000 1.292 308 F CB -1.962 37.160 39.000 0.202 0.000 1.482 308 F HN 0.145 nan 8.300 nan 0.000 0.400 309 Q N 0.545 120.383 119.800 0.063 0.000 2.288 309 Q HA 0.445 4.785 4.340 0.000 0.000 0.254 309 Q C 1.003 176.906 176.000 -0.161 0.000 0.932 309 Q CA 0.237 55.855 55.803 -0.308 0.000 0.902 309 Q CB 1.403 29.932 28.738 -0.348 0.000 1.203 309 Q HN 0.378 nan 8.270 nan 0.000 0.415 310 T N -1.539 112.910 114.554 -0.175 0.000 2.753 310 T HA 0.085 4.435 4.350 0.000 0.000 0.309 310 T C 1.099 175.737 174.700 -0.102 0.000 1.043 310 T CA -0.563 61.485 62.100 -0.088 0.000 0.964 310 T CB 0.579 69.411 68.868 -0.060 0.000 1.206 310 T HN 0.695 nan 8.240 nan 0.000 0.528 311 K N -0.530 119.830 120.400 -0.066 0.000 2.211 311 K HA -0.014 4.306 4.320 0.000 0.000 0.204 311 K C 0.401 176.958 176.600 -0.071 0.000 1.047 311 K CA 0.946 57.198 56.287 -0.059 0.000 0.935 311 K CB -0.405 32.071 32.500 -0.039 0.000 0.728 311 K HN 0.646 nan 8.250 nan 0.000 0.452 312 I N 2.328 122.848 120.570 -0.083 0.000 2.291 312 I HA 0.103 4.273 4.170 0.000 0.000 0.290 312 I C -1.873 174.157 176.117 -0.144 0.000 1.050 312 I CA -2.335 58.914 61.300 -0.085 0.000 1.245 312 I CB 1.399 39.363 38.000 -0.061 0.000 1.405 312 I HN -0.044 nan 8.210 nan 0.000 0.478 313 P HA -0.268 nan 4.420 nan 0.000 0.222 313 P C 0.839 177.977 177.300 -0.270 0.000 1.155 313 P CA 1.622 64.614 63.100 -0.179 0.000 0.890 313 P CB -0.047 31.600 31.700 -0.088 0.000 0.790 314 N N -1.306 117.298 118.700 -0.160 0.000 2.270 314 N HA 0.021 4.761 4.740 0.000 0.000 0.198 314 N C 0.038 175.524 175.510 -0.041 0.000 1.117 314 N CA 0.200 53.216 53.050 -0.057 0.000 0.845 314 N CB -0.060 38.440 38.487 0.021 0.000 0.980 314 N HN 0.203 nan 8.380 nan 0.000 0.486 315 I N 1.446 121.900 120.570 -0.194 0.000 2.362 315 I HA 0.312 4.482 4.170 0.000 0.000 0.289 315 I C -0.858 175.154 176.117 -0.176 0.000 0.994 315 I CA -0.881 60.381 61.300 -0.063 0.000 1.158 315 I CB 0.701 38.679 38.000 -0.038 0.000 1.315 315 I HN -0.165 nan 8.210 nan 0.000 0.451 316 Y N 4.321 124.630 120.300 0.016 0.000 2.602 316 Y HA 0.836 5.386 4.550 0.000 0.000 0.330 316 Y C 0.228 176.159 175.900 0.051 0.000 1.114 316 Y CA -1.103 57.027 58.100 0.051 0.000 1.182 316 Y CB 1.843 40.334 38.460 0.052 0.000 1.305 316 Y HN 0.551 nan 8.280 nan 0.000 0.502 317 A N 1.814 124.798 122.820 0.274 0.000 2.517 317 A HA 0.830 5.150 4.320 0.000 0.000 0.297 317 A C -1.294 176.413 177.584 0.204 0.000 1.050 317 A CA -0.558 51.584 52.037 0.176 0.000 0.694 317 A CB 0.927 20.006 19.000 0.130 0.000 1.277 317 A HN 0.777 nan 8.150 nan 0.000 0.400 318 I N -0.990 119.622 120.570 0.070 0.000 3.191 318 I HA 0.962 5.132 4.170 0.000 0.000 0.313 318 I C 0.514 176.614 176.117 -0.028 0.000 1.193 318 I CA -0.325 60.944 61.300 -0.051 0.000 0.968 318 I CB 1.959 39.799 38.000 -0.266 0.000 1.262 318 I HN 2.079 nan 8.210 nan 0.000 0.456 319 G N 2.383 111.150 108.800 -0.056 0.000 2.542 319 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 319 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 319 G C -0.030 174.861 174.900 -0.015 0.000 1.286 319 G CA 0.591 45.665 45.100 -0.043 0.000 0.904 319 G HN 0.845 nan 8.290 nan 0.000 0.577 320 D N -0.597 119.796 120.400 -0.012 0.000 2.309 320 D HA 0.037 4.677 4.640 0.000 0.000 0.212 320 D C 2.317 178.633 176.300 0.027 0.000 0.968 320 D CA 1.172 55.173 54.000 0.001 0.000 0.882 320 D CB 0.078 40.885 40.800 0.011 0.000 0.918 320 D HN 0.429 nan 8.370 nan 0.000 0.503 321 V N 0.051 119.989 119.914 0.041 0.000 3.306 321 V HA -0.003 4.117 4.120 0.000 0.000 0.264 321 V C 0.808 176.934 176.094 0.053 0.000 1.149 321 V CA 0.471 62.804 62.300 0.055 0.000 1.143 321 V CB 0.157 32.019 31.823 0.064 0.000 0.767 321 V HN 0.038 nan 8.190 nan 0.000 0.476 322 V N -2.285 117.663 119.914 0.058 0.000 3.204 322 V HA 0.935 5.055 4.120 0.000 0.000 0.316 322 V C 0.280 176.393 176.094 0.032 0.000 1.160 322 V CA -0.720 61.625 62.300 0.075 0.000 1.044 322 V CB 1.110 33.032 31.823 0.165 0.000 1.136 322 V HN 0.142 nan 8.190 nan 0.000 0.455 323 A N -0.159 122.677 122.820 0.027 0.000 2.366 323 A HA 0.787 5.107 4.320 0.000 0.000 0.250 323 A C 0.864 178.344 177.584 -0.173 0.000 1.099 323 A CA 0.549 52.564 52.037 -0.037 0.000 0.794 323 A CB -0.477 18.518 19.000 -0.007 0.000 1.056 323 A HN 2.984 nan 8.150 nan 0.000 0.499 324 G N -0.724 107.910 108.800 -0.276 0.000 2.541 324 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 324 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 324 G C -3.216 171.478 174.900 -0.344 0.000 1.286 324 G CA -0.547 44.196 45.100 -0.595 0.000 0.894 324 G HN 0.791 nan 8.290 nan 0.000 0.575 325 P HA 0.315 nan 4.420 nan 0.000 0.264 325 P C 0.374 177.580 177.300 -0.158 0.000 1.193 325 P CA 0.266 63.266 63.100 -0.166 0.000 0.763 325 P CB 0.303 31.921 31.700 -0.138 0.000 0.810 326 M N 4.003 123.547 119.600 -0.092 0.000 3.213 326 M HA 0.197 4.677 4.480 0.000 0.000 0.275 326 M C -0.414 175.837 176.300 -0.082 0.000 1.424 326 M CA 0.450 55.707 55.300 -0.072 0.000 1.561 326 M CB -0.575 32.009 32.600 -0.026 0.000 1.109 326 M HN 0.193 nan 8.290 nan 0.000 0.552 327 L N -0.232 120.898 121.223 -0.154 0.000 2.370 327 L HA 0.601 4.941 4.340 0.000 0.000 0.266 327 L C 1.058 177.783 176.870 -0.242 0.000 1.002 327 L CA -0.578 54.129 54.840 -0.221 0.000 0.818 327 L CB 1.933 43.739 42.059 -0.420 0.000 1.325 327 L HN 0.528 nan 8.230 nan 0.000 0.418 328 A N 0.957 123.695 122.820 -0.137 0.000 1.877 328 A HA -0.197 4.123 4.320 0.000 0.000 0.216 328 A C 1.972 179.515 177.584 -0.069 0.000 1.186 328 A CA 1.809 53.813 52.037 -0.054 0.000 0.620 328 A CB -0.797 18.230 19.000 0.045 0.000 0.822 328 A HN 0.936 nan 8.150 nan 0.000 0.443 329 H N -1.035 118.020 119.070 -0.025 0.000 2.457 329 H HA -0.017 4.539 4.556 0.000 0.000 0.294 329 H C 1.720 177.028 175.328 -0.033 0.000 1.064 329 H CA 1.358 57.386 56.048 -0.034 0.000 1.330 329 H CB -0.384 29.360 29.762 -0.029 0.000 1.395 329 H HN 0.419 nan 8.280 nan 0.000 0.541 330 K N 1.875 122.049 120.400 -0.375 0.000 2.057 330 K HA -0.014 4.306 4.320 0.000 0.000 0.206 330 K C 2.295 178.831 176.600 -0.106 0.000 1.050 330 K CA 1.241 57.419 56.287 -0.181 0.000 0.935 330 K CB -0.340 32.024 32.500 -0.227 0.000 0.715 330 K HN 0.305 nan 8.250 nan 0.000 0.439 331 A N 1.531 124.271 122.820 -0.133 0.000 1.902 331 A HA -0.166 4.154 4.320 0.000 0.000 0.217 331 A C 2.023 179.521 177.584 -0.143 0.000 1.181 331 A CA 1.684 53.648 52.037 -0.121 0.000 0.623 331 A CB -0.451 18.491 19.000 -0.096 0.000 0.818 331 A HN 0.515 nan 8.150 nan 0.000 0.443 332 E N -0.171 119.954 120.200 -0.125 0.000 2.038 332 E HA -0.221 4.129 4.350 0.000 0.000 0.195 332 E C 1.661 178.180 176.600 -0.136 0.000 1.000 332 E CA 1.390 57.702 56.400 -0.147 0.000 0.803 332 E CB -0.300 29.331 29.700 -0.114 0.000 0.750 332 E HN 0.561 nan 8.360 nan 0.000 0.448 333 D N 0.649 120.993 120.400 -0.093 0.000 2.123 333 D HA -0.157 4.483 4.640 0.000 0.000 0.196 333 D C 1.727 177.936 176.300 -0.152 0.000 0.992 333 D CA 1.101 55.050 54.000 -0.085 0.000 0.833 333 D CB -0.117 40.663 40.800 -0.034 0.000 0.954 333 D HN 0.225 nan 8.370 nan 0.000 0.455 334 E N -0.123 119.944 120.200 -0.223 0.000 2.110 334 E HA -0.085 4.265 4.350 0.000 0.000 0.193 334 E C 2.207 178.504 176.600 -0.504 0.000 0.988 334 E CA 0.944 57.038 56.400 -0.509 0.000 0.804 334 E CB -0.203 29.118 29.700 -0.630 0.000 0.745 334 E HN 0.321 nan 8.360 nan 0.000 0.458 335 G N 1.515 110.123 108.800 -0.319 0.000 2.433 335 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 335 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 335 G C 1.603 176.381 174.900 -0.202 0.000 1.186 335 G CA 0.636 45.584 45.100 -0.253 0.000 0.779 335 G HN 0.100 nan 8.290 nan 0.000 0.543 336 I N 1.672 122.144 120.570 -0.163 0.000 2.099 336 I HA -0.211 3.959 4.170 0.000 0.000 0.239 336 I C 2.803 178.870 176.117 -0.083 0.000 1.066 336 I CA 1.668 62.904 61.300 -0.106 0.000 1.324 336 I CB -0.319 37.632 38.000 -0.082 0.000 1.037 336 I HN 0.345 nan 8.210 nan 0.000 0.401 337 I N -1.413 119.106 120.570 -0.085 0.000 2.493 337 I HA -0.261 3.909 4.170 0.000 0.000 0.254 337 I C 2.777 178.893 176.117 -0.003 0.000 1.160 337 I CA 1.186 62.475 61.300 -0.018 0.000 1.445 337 I CB -0.875 37.145 38.000 0.035 0.000 1.086 337 I HN 0.375 nan 8.210 nan 0.000 0.433 338 C N 1.926 121.163 119.300 -0.105 0.000 2.436 338 C HA -0.111 4.349 4.460 0.000 0.000 0.277 338 C C 2.985 177.872 174.990 -0.171 0.000 1.241 338 C CA 1.476 60.433 59.018 -0.102 0.000 1.721 338 C CB -1.000 26.593 27.740 -0.244 0.000 2.043 338 C HN 0.612 nan 8.230 nan 0.000 0.472 339 V N -0.392 119.424 119.914 -0.164 0.000 2.667 339 V HA -0.072 4.048 4.120 0.000 0.000 0.252 339 V C 2.171 178.288 176.094 0.039 0.000 1.065 339 V CA 2.251 64.478 62.300 -0.122 0.000 1.083 339 V CB -1.121 30.659 31.823 -0.072 0.000 0.692 339 V HN 0.630 nan 8.190 nan 0.000 0.468 340 E N 1.504 121.721 120.200 0.029 0.000 2.110 340 E HA -0.073 4.277 4.350 0.000 0.000 0.193 340 E C 2.307 178.951 176.600 0.073 0.000 0.988 340 E CA 1.282 57.717 56.400 0.058 0.000 0.804 340 E CB -0.550 29.169 29.700 0.032 0.000 0.745 340 E HN 0.727 nan 8.360 nan 0.000 0.458 341 G N 1.233 110.066 108.800 0.056 0.000 2.418 341 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 341 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 341 G C 1.570 176.522 174.900 0.086 0.000 1.158 341 G CA 0.688 45.837 45.100 0.082 0.000 0.771 341 G HN 0.094 nan 8.290 nan 0.000 0.545 342 M N 0.854 120.466 119.600 0.019 0.000 2.149 342 M HA -0.048 4.432 4.480 0.000 0.000 0.261 342 M C 2.739 179.207 176.300 0.280 0.000 1.064 342 M CA 1.386 56.704 55.300 0.031 0.000 1.102 342 M CB -0.142 32.294 32.600 -0.273 0.000 1.369 342 M HN 0.301 nan 8.290 nan 0.000 0.408 343 A N -0.337 122.682 122.820 0.333 0.000 2.238 343 A HA 0.361 4.681 4.320 0.000 0.000 0.208 343 A C 1.542 179.194 177.584 0.113 0.000 1.177 343 A CA 0.801 52.981 52.037 0.238 0.000 0.804 343 A CB -0.787 18.254 19.000 0.068 0.000 0.823 343 A HN 0.688 nan 8.150 nan 0.000 0.482 344 G N -2.183 106.686 108.800 0.115 0.000 2.144 344 G HA2 -0.000 3.960 3.960 0.000 0.000 0.218 344 G HA3 -0.000 3.960 3.960 0.000 0.000 0.218 344 G C 0.649 175.585 174.900 0.060 0.000 0.988 344 G CA 0.189 45.336 45.100 0.079 0.000 0.659 344 G HN 1.284 nan 8.290 nan 0.000 0.522 345 G N -0.357 108.480 108.800 0.063 0.000 2.543 345 G HA2 0.814 4.774 3.960 0.000 0.000 0.290 345 G HA3 0.814 4.774 3.960 0.000 0.000 0.290 345 G C 0.598 175.533 174.900 0.059 0.000 1.310 345 G CA 0.341 45.471 45.100 0.051 0.000 1.025 345 G HN 1.473 nan 8.290 nan 0.000 0.502 346 A N -1.591 121.260 122.820 0.053 0.000 2.313 346 A HA 0.599 4.919 4.320 0.000 0.000 0.261 346 A C -0.501 177.135 177.584 0.087 0.000 1.090 346 A CA -0.239 51.834 52.037 0.060 0.000 0.807 346 A CB 0.928 19.956 19.000 0.047 0.000 1.055 346 A HN 1.032 nan 8.150 nan 0.000 0.492 347 V N 2.058 122.038 119.914 0.109 0.000 2.488 347 V HA 0.494 4.614 4.120 0.000 0.000 0.293 347 V C -0.990 175.219 176.094 0.191 0.000 1.027 347 V CA -0.212 62.179 62.300 0.152 0.000 0.862 347 V CB 1.134 33.064 31.823 0.179 0.000 1.008 347 V HN 1.075 nan 8.190 nan 0.000 0.428 348 H N 3.946 123.047 119.070 0.052 0.000 3.087 348 H HA 0.743 5.299 4.556 0.000 0.000 0.348 348 H C -1.909 173.412 175.328 -0.012 0.000 1.092 348 H CA -0.411 55.638 56.048 0.001 0.000 1.285 348 H CB 1.693 31.442 29.762 -0.023 0.000 1.875 348 H HN 0.692 nan 8.280 nan 0.000 0.512 349 I N 3.675 123.807 120.570 -0.729 0.000 2.656 349 I HA 0.296 4.466 4.170 0.000 0.000 0.292 349 I C -1.509 174.078 176.117 -0.883 0.000 1.144 349 I CA -0.664 60.249 61.300 -0.646 0.000 1.038 349 I CB 1.765 39.575 38.000 -0.317 0.000 1.244 349 I HN 0.667 nan 8.210 nan 0.000 0.420 350 D N 5.882 125.908 120.400 -0.623 0.000 2.461 350 D HA 0.229 4.869 4.640 0.000 0.000 0.240 350 D C 0.165 176.330 176.300 -0.225 0.000 1.094 350 D CA -0.166 53.606 54.000 -0.380 0.000 0.868 350 D CB 0.697 41.404 40.800 -0.155 0.000 1.062 350 D HN 0.372 nan 8.370 nan 0.000 0.530 351 Y N 2.248 122.536 120.300 -0.020 0.000 2.465 351 Y HA -0.111 4.439 4.550 0.000 0.000 0.289 351 Y C 2.070 177.982 175.900 0.021 0.000 1.150 351 Y CA 0.718 58.820 58.100 0.004 0.000 1.293 351 Y CB -0.661 37.811 38.460 0.019 0.000 0.977 351 Y HN 0.433 nan 8.280 nan 0.000 0.556 352 N N -0.914 117.865 118.700 0.133 0.000 2.459 352 N HA -0.111 4.629 4.740 0.000 0.000 0.181 352 N C 0.997 176.555 175.510 0.080 0.000 1.046 352 N CA 1.012 54.127 53.050 0.109 0.000 0.904 352 N CB -0.261 38.276 38.487 0.084 0.000 0.964 352 N HN 0.205 nan 8.380 nan 0.000 0.444 353 C N -0.139 119.192 119.300 0.052 0.000 2.791 353 C HA 0.382 4.842 4.460 0.000 0.000 0.270 353 C C 0.225 175.235 174.990 0.034 0.000 1.257 353 C CA -0.659 58.375 59.018 0.028 0.000 1.699 353 C CB -0.861 26.875 27.740 -0.006 0.000 1.904 353 C HN 0.068 nan 8.230 nan 0.000 0.603 354 V N 4.640 124.598 119.914 0.073 0.000 2.432 354 V HA 0.241 4.361 4.120 0.000 0.000 0.271 354 V C -1.646 174.475 176.094 0.046 0.000 1.046 354 V CA -0.848 61.510 62.300 0.097 0.000 0.945 354 V CB 0.776 32.684 31.823 0.141 0.000 0.992 354 V HN 0.291 nan 8.190 nan 0.000 0.471 355 P HA 0.379 nan 4.420 nan 0.000 0.278 355 P C -0.663 176.536 177.300 -0.169 0.000 1.266 355 P CA -0.511 62.508 63.100 -0.136 0.000 0.807 355 P CB 1.139 32.720 31.700 -0.198 0.000 1.094 356 S N -0.620 114.742 115.700 -0.563 0.000 2.538 356 S HA 0.565 5.035 4.470 0.000 0.000 0.288 356 S C -0.654 173.465 174.600 -0.800 0.000 1.108 356 S CA -0.518 57.220 58.200 -0.771 0.000 0.971 356 S CB 1.218 63.473 63.200 -1.576 0.000 1.041 356 S HN 0.222 nan 8.310 nan 0.000 0.483 357 V N 3.659 123.261 119.914 -0.520 0.000 2.876 357 V HA 0.605 4.725 4.120 0.000 0.000 0.312 357 V C -0.949 174.902 176.094 -0.405 0.000 1.085 357 V CA -0.661 61.318 62.300 -0.535 0.000 0.945 357 V CB 2.017 33.420 31.823 -0.700 0.000 1.017 357 V HN 0.807 nan 8.190 nan 0.000 0.428 358 I N 3.078 123.414 120.570 -0.389 0.000 2.439 358 I HA 0.341 4.511 4.170 0.000 0.000 0.285 358 I C -0.832 175.152 176.117 -0.221 0.000 1.021 358 I CA -0.425 60.797 61.300 -0.131 0.000 1.091 358 I CB 1.890 39.873 38.000 -0.029 0.000 1.242 358 I HN 0.644 nan 8.210 nan 0.000 0.439 359 Y N 3.856 124.174 120.300 0.031 0.000 2.547 359 Y HA 0.038 4.588 4.550 0.000 0.000 0.325 359 Y C 1.727 177.662 175.900 0.058 0.000 1.165 359 Y CA -0.460 57.650 58.100 0.017 0.000 1.300 359 Y CB -0.514 37.947 38.460 0.002 0.000 1.126 359 Y HN 0.531 nan 8.280 nan 0.000 0.513 360 T N -2.857 111.818 114.554 0.202 0.000 2.715 360 T HA 0.112 4.462 4.350 0.000 0.000 0.320 360 T C -0.523 174.282 174.700 0.175 0.000 1.046 360 T CA -0.419 61.834 62.100 0.255 0.000 0.983 360 T CB 0.763 69.888 68.868 0.427 0.000 1.183 360 T HN 0.356 nan 8.240 nan 0.000 0.522 361 H N 1.339 120.485 119.070 0.125 0.000 3.078 361 H HA 0.432 4.988 4.556 0.000 0.000 0.319 361 H C -2.656 172.765 175.328 0.156 0.000 0.995 361 H CA -1.726 54.346 56.048 0.041 0.000 1.417 361 H CB 1.207 30.930 29.762 -0.064 0.000 1.598 361 H HN 0.448 nan 8.280 nan 0.000 0.515 362 P HA 0.049 nan 4.420 nan 0.000 0.272 362 P C -0.444 176.785 177.300 -0.118 0.000 1.230 362 P CA -0.232 62.704 63.100 -0.274 0.000 0.788 362 P CB 1.604 33.218 31.700 -0.143 0.000 0.949 363 E N -0.165 119.896 120.200 -0.231 0.000 2.345 363 E HA 0.380 4.730 4.350 0.000 0.000 0.259 363 E C -0.522 175.922 176.600 -0.260 0.000 1.117 363 E CA -0.818 55.452 56.400 -0.218 0.000 0.913 363 E CB 0.805 30.355 29.700 -0.250 0.000 1.057 363 E HN 0.185 nan 8.360 nan 0.000 0.432 364 V N 0.390 120.119 119.914 -0.308 0.000 2.789 364 V HA 0.783 4.903 4.120 0.000 0.000 0.311 364 V C -0.690 175.333 176.094 -0.118 0.000 1.073 364 V CA -0.797 61.359 62.300 -0.239 0.000 0.921 364 V CB 1.643 33.206 31.823 -0.435 0.000 1.009 364 V HN 0.791 nan 8.190 nan 0.000 0.426 365 A N 3.472 126.317 122.820 0.041 0.000 2.566 365 A HA 0.966 5.286 4.320 0.000 0.000 0.297 365 A C -1.742 175.949 177.584 0.179 0.000 1.059 365 A CA -0.604 51.395 52.037 -0.064 0.000 0.691 365 A CB 1.616 20.503 19.000 -0.189 0.000 1.282 365 A HN 1.670 nan 8.150 nan 0.000 0.401 366 W N 0.114 121.344 121.300 -0.116 0.000 3.137 366 W HA 0.765 5.426 4.660 0.000 0.000 0.324 366 W C -1.972 174.459 176.519 -0.148 0.000 1.253 366 W CA -1.149 56.091 57.345 -0.175 0.000 1.183 366 W CB 1.179 30.565 29.460 -0.124 0.000 1.424 366 W HN 1.052 nan 8.180 nan 0.000 0.566 367 V N 2.667 122.587 119.914 0.010 0.000 2.969 367 V HA 0.830 4.950 4.120 0.000 0.000 0.304 367 V C 0.221 176.337 176.094 0.036 0.000 1.192 367 V CA 0.472 62.773 62.300 0.003 0.000 0.962 367 V CB 1.326 33.123 31.823 -0.043 0.000 1.045 367 V HN 2.204 nan 8.190 nan 0.000 0.428 368 G N 5.319 114.176 108.800 0.095 0.000 2.545 368 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 368 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 368 G C -0.923 174.065 174.900 0.148 0.000 1.314 368 G CA -0.126 45.031 45.100 0.095 0.000 0.906 368 G HN 0.874 nan 8.290 nan 0.000 0.563 369 K N 0.760 121.236 120.400 0.126 0.000 2.118 369 K HA 0.626 4.946 4.320 0.000 0.000 0.267 369 K C 0.915 177.630 176.600 0.190 0.000 0.991 369 K CA 0.195 56.553 56.287 0.118 0.000 0.916 369 K CB 1.434 33.953 32.500 0.032 0.000 1.041 369 K HN 1.071 nan 8.250 nan 0.000 0.455 370 S N -0.019 115.712 115.700 0.052 0.000 2.669 370 S HA 0.172 4.642 4.470 0.000 0.000 0.270 370 S C 1.084 175.530 174.600 -0.257 0.000 1.225 370 S CA -0.550 57.544 58.200 -0.176 0.000 0.991 370 S CB 1.361 64.405 63.200 -0.260 0.000 0.987 370 S HN 0.595 nan 8.310 nan 0.000 0.552 371 E N 0.348 120.330 120.200 -0.362 0.000 2.110 371 E HA -0.166 4.184 4.350 0.000 0.000 0.193 371 E C 1.594 178.046 176.600 -0.246 0.000 0.988 371 E CA 1.306 57.487 56.400 -0.365 0.000 0.804 371 E CB -0.102 29.444 29.700 -0.257 0.000 0.745 371 E HN 0.723 nan 8.360 nan 0.000 0.458 372 E N 0.555 120.640 120.200 -0.192 0.000 2.110 372 E HA -0.191 4.159 4.350 0.000 0.000 0.193 372 E C 1.952 178.495 176.600 -0.094 0.000 0.988 372 E CA 0.999 57.326 56.400 -0.123 0.000 0.804 372 E CB -0.094 29.528 29.700 -0.131 0.000 0.745 372 E HN 0.266 nan 8.360 nan 0.000 0.458 373 Q N -0.167 119.569 119.800 -0.106 0.000 2.124 373 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 373 Q C 2.179 178.143 176.000 -0.061 0.000 0.977 373 Q CA 0.946 56.712 55.803 -0.062 0.000 0.850 373 Q CB -0.087 28.628 28.738 -0.038 0.000 0.901 373 Q HN 0.306 nan 8.270 nan 0.000 0.429 374 L N 0.330 121.474 121.223 -0.132 0.000 2.093 374 L HA -0.173 4.167 4.340 0.000 0.000 0.208 374 L C 2.221 179.092 176.870 0.002 0.000 1.085 374 L CA 1.120 55.887 54.840 -0.122 0.000 0.755 374 L CB -0.279 41.541 42.059 -0.398 0.000 0.904 374 L HN 0.129 nan 8.230 nan 0.000 0.435 375 K N -0.359 120.049 120.400 0.013 0.000 2.057 375 K HA -0.154 4.166 4.320 0.000 0.000 0.206 375 K C 2.092 178.721 176.600 0.048 0.000 1.050 375 K CA 0.877 57.220 56.287 0.094 0.000 0.935 375 K CB -0.059 32.492 32.500 0.084 0.000 0.715 375 K HN 0.107 nan 8.250 nan 0.000 0.439 376 E N 1.308 121.518 120.200 0.016 0.000 2.160 376 E HA -0.192 4.158 4.350 0.000 0.000 0.195 376 E C 1.320 177.934 176.600 0.023 0.000 0.991 376 E CA 1.335 57.744 56.400 0.015 0.000 0.810 376 E CB 0.079 29.781 29.700 0.004 0.000 0.742 376 E HN 0.381 nan 8.360 nan 0.000 0.466 377 E N -1.067 119.149 120.200 0.026 0.000 2.489 377 E HA 0.113 4.463 4.350 0.000 0.000 0.193 377 E C 0.897 177.523 176.600 0.044 0.000 1.057 377 E CA 0.360 56.779 56.400 0.032 0.000 0.866 377 E CB 0.287 30.005 29.700 0.029 0.000 0.916 377 E HN 0.297 nan 8.360 nan 0.000 0.500 378 G N 1.867 110.701 108.800 0.057 0.000 2.160 378 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 378 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 378 G C 0.206 175.155 174.900 0.082 0.000 1.008 378 G CA -0.131 45.006 45.100 0.063 0.000 0.724 378 G HN 0.162 nan 8.290 nan 0.000 0.514 379 I N 0.407 121.047 120.570 0.117 0.000 2.474 379 I HA 0.313 4.483 4.170 0.000 0.000 0.287 379 I C 0.713 176.963 176.117 0.221 0.000 1.048 379 I CA -0.911 60.476 61.300 0.145 0.000 1.383 379 I CB 1.257 39.338 38.000 0.135 0.000 1.412 379 I HN 0.265 nan 8.210 nan 0.000 0.531 380 E N 7.241 127.521 120.200 0.133 0.000 2.105 380 E HA 0.286 4.636 4.350 0.000 0.000 0.285 380 E C -1.215 175.445 176.600 0.100 0.000 1.055 380 E CA -0.121 56.310 56.400 0.051 0.000 0.843 380 E CB 0.225 29.930 29.700 0.009 0.000 1.067 380 E HN 0.365 nan 8.360 nan 0.000 0.398 381 Y N 1.393 121.697 120.300 0.006 0.000 2.634 381 Y HA 0.679 5.229 4.550 0.000 0.000 0.340 381 Y C -0.687 175.216 175.900 0.005 0.000 1.058 381 Y CA -1.410 56.696 58.100 0.009 0.000 1.081 381 Y CB 1.221 39.690 38.460 0.015 0.000 1.295 381 Y HN 0.151 nan 8.280 nan 0.000 0.487 382 K N 1.110 121.599 120.400 0.148 0.000 2.267 382 K HA 0.769 5.089 4.320 0.000 0.000 0.246 382 K C -1.656 175.059 176.600 0.190 0.000 0.954 382 K CA -1.181 55.148 56.287 0.070 0.000 0.824 382 K CB 2.790 35.317 32.500 0.046 0.000 1.167 382 K HN 0.527 nan 8.250 nan 0.000 0.431 383 V N 0.797 120.785 119.914 0.122 0.000 2.540 383 V HA 0.609 4.729 4.120 0.000 0.000 0.302 383 V C -0.123 176.018 176.094 0.078 0.000 1.035 383 V CA -0.855 61.524 62.300 0.133 0.000 0.873 383 V CB 1.869 33.773 31.823 0.136 0.000 0.992 383 V HN 0.946 nan 8.190 nan 0.000 0.428 384 G N 3.293 112.135 108.800 0.069 0.000 2.590 384 G HA2 0.740 4.700 3.960 0.000 0.000 0.310 384 G HA3 0.740 4.700 3.960 0.000 0.000 0.310 384 G C -1.145 173.789 174.900 0.058 0.000 1.347 384 G CA -0.669 44.466 45.100 0.059 0.000 0.963 384 G HN 0.611 nan 8.290 nan 0.000 0.494 385 K N 0.795 121.240 120.400 0.074 0.000 2.422 385 K HA 0.602 4.922 4.320 0.000 0.000 0.251 385 K C -1.970 174.671 176.600 0.068 0.000 0.933 385 K CA -0.788 55.526 56.287 0.044 0.000 0.798 385 K CB 2.996 35.502 32.500 0.010 0.000 1.238 385 K HN 0.384 nan 8.250 nan 0.000 0.428 386 F N 4.161 123.996 119.950 -0.192 0.000 2.585 386 F HA 0.346 4.873 4.527 0.000 0.000 0.319 386 F C -2.590 172.957 175.800 -0.422 0.000 1.165 386 F CA -1.983 55.845 58.000 -0.286 0.000 0.949 386 F CB 1.758 40.618 39.000 -0.233 0.000 1.218 386 F HN 0.311 nan 8.300 nan 0.000 0.453 387 P HA 0.147 nan 4.420 nan 0.000 0.279 387 P C 0.370 177.369 177.300 -0.501 0.000 1.239 387 P CA -0.049 62.644 63.100 -0.679 0.000 0.789 387 P CB 0.947 32.190 31.700 -0.762 0.000 0.933 388 F N 1.735 121.610 119.950 -0.125 0.000 2.546 388 F HA -0.062 4.465 4.527 0.000 0.000 0.298 388 F C 2.518 178.298 175.800 -0.034 0.000 1.120 388 F CA 1.388 59.387 58.000 -0.001 0.000 1.456 388 F CB -1.037 37.977 39.000 0.023 0.000 1.088 388 F HN 0.364 nan 8.300 nan 0.000 0.572 389 A N -0.264 122.574 122.820 0.030 0.000 2.070 389 A HA 0.048 4.368 4.320 0.000 0.000 0.220 389 A C 2.209 179.794 177.584 0.001 0.000 1.159 389 A CA 1.497 53.542 52.037 0.012 0.000 0.656 389 A CB -0.826 18.152 19.000 -0.037 0.000 0.800 389 A HN 0.243 nan 8.150 nan 0.000 0.453 390 A N -0.699 122.051 122.820 -0.117 0.000 2.348 390 A HA 0.174 4.494 4.320 0.000 0.000 0.224 390 A C 0.753 178.505 177.584 0.280 0.000 1.227 390 A CA -0.247 51.783 52.037 -0.011 0.000 0.885 390 A CB -0.316 18.526 19.000 -0.263 0.000 0.933 390 A HN 0.508 nan 8.150 nan 0.000 0.506 391 N N 0.334 119.234 118.700 0.333 0.000 2.444 391 N HA 0.104 4.844 4.740 0.000 0.000 0.271 391 N C 0.547 176.205 175.510 0.248 0.000 1.069 391 N CA 0.130 53.415 53.050 0.392 0.000 0.965 391 N CB 1.044 39.810 38.487 0.464 0.000 1.092 391 N HN 0.096 nan 8.380 nan 0.000 0.476 392 S N 3.528 119.350 115.700 0.205 0.000 2.370 392 S HA -0.156 4.314 4.470 0.000 0.000 0.226 392 S C 1.733 176.373 174.600 0.066 0.000 1.033 392 S CA 1.089 59.366 58.200 0.128 0.000 1.011 392 S CB -0.090 63.174 63.200 0.106 0.000 0.852 392 S HN 0.655 nan 8.310 nan 0.000 0.457 393 R N 0.705 121.235 120.500 0.051 0.000 2.090 393 R HA 0.013 4.353 4.340 0.000 0.000 0.228 393 R C 2.384 178.723 176.300 0.065 0.000 1.110 393 R CA 1.101 57.221 56.100 0.034 0.000 0.973 393 R CB -0.365 29.950 30.300 0.025 0.000 0.869 393 R HN 0.385 nan 8.270 nan 0.000 0.440 394 A N 0.841 123.730 122.820 0.115 0.000 1.898 394 A HA -0.177 4.143 4.320 0.000 0.000 0.216 394 A C 2.013 179.649 177.584 0.086 0.000 1.181 394 A CA 1.567 53.659 52.037 0.092 0.000 0.620 394 A CB -0.314 18.783 19.000 0.163 0.000 0.819 394 A HN 0.174 nan 8.150 nan 0.000 0.442 395 K N -0.363 120.099 120.400 0.103 0.000 2.148 395 K HA -0.047 4.273 4.320 0.000 0.000 0.204 395 K C 1.903 178.542 176.600 0.065 0.000 1.050 395 K CA 2.023 58.361 56.287 0.086 0.000 0.942 395 K CB -0.683 31.875 32.500 0.097 0.000 0.724 395 K HN 0.427 nan 8.250 nan 0.000 0.446 396 T N 0.977 115.565 114.554 0.056 0.000 2.821 396 T HA -0.044 4.306 4.350 0.000 0.000 0.267 396 T C 1.270 175.991 174.700 0.036 0.000 1.046 396 T CA 1.314 63.438 62.100 0.040 0.000 1.139 396 T CB -0.257 68.626 68.868 0.025 0.000 0.871 396 T HN 0.226 nan 8.240 nan 0.000 0.454 397 N N 1.119 119.845 118.700 0.042 0.000 2.512 397 N HA 0.181 4.921 4.740 0.000 0.000 0.183 397 N C 0.985 176.529 175.510 0.056 0.000 1.073 397 N CA 0.690 53.769 53.050 0.047 0.000 0.911 397 N CB -0.259 38.259 38.487 0.052 0.000 0.964 397 N HN 0.446 nan 8.380 nan 0.000 0.447 398 A N 0.946 123.799 122.820 0.056 0.000 2.739 398 A HA -0.197 4.123 4.320 0.000 0.000 0.296 398 A C -0.246 177.381 177.584 0.072 0.000 1.488 398 A CA 1.010 53.083 52.037 0.059 0.000 0.746 398 A CB -1.925 17.105 19.000 0.051 0.000 1.047 398 A HN 0.326 nan 8.150 nan 0.000 0.477 399 D N -0.311 120.132 120.400 0.070 0.000 2.472 399 D HA 0.411 5.051 4.640 0.000 0.000 0.248 399 D C 0.810 177.131 176.300 0.034 0.000 1.271 399 D CA 0.500 54.546 54.000 0.077 0.000 0.888 399 D CB 0.212 41.075 40.800 0.105 0.000 1.337 399 D HN 0.583 nan 8.370 nan 0.000 0.526 400 T N -1.362 113.224 114.554 0.054 0.000 3.092 400 T HA 0.203 4.553 4.350 0.000 0.000 0.258 400 T C 0.422 175.174 174.700 0.088 0.000 1.031 400 T CA -0.498 61.648 62.100 0.076 0.000 0.925 400 T CB 0.138 69.059 68.868 0.088 0.000 1.036 400 T HN 0.049 nan 8.240 nan 0.000 0.544 401 D N 2.188 122.620 120.400 0.052 0.000 2.449 401 D HA 0.450 5.090 4.640 0.000 0.000 0.236 401 D C 1.167 177.540 176.300 0.122 0.000 1.149 401 D CA 1.708 55.750 54.000 0.070 0.000 0.878 401 D CB 0.739 41.573 40.800 0.056 0.000 1.198 401 D HN 0.626 nan 8.370 nan 0.000 0.446 402 G N 0.196 109.084 108.800 0.148 0.000 2.627 402 G HA2 0.102 4.062 3.960 0.000 0.000 0.214 402 G HA3 0.102 4.062 3.960 0.000 0.000 0.214 402 G C -0.541 174.505 174.900 0.243 0.000 1.331 402 G CA -0.048 45.182 45.100 0.217 0.000 0.891 402 G HN 0.771 nan 8.290 nan 0.000 0.539 403 M N -3.130 116.598 119.600 0.213 0.000 2.833 403 M HA 0.756 5.236 4.480 0.000 0.000 0.270 403 M C -1.306 174.953 176.300 -0.069 0.000 1.209 403 M CA -1.191 54.066 55.300 -0.071 0.000 0.826 403 M CB 1.767 34.309 32.600 -0.097 0.000 1.657 403 M HN 1.036 nan 8.290 nan 0.000 0.492 404 V N 1.528 121.334 119.914 -0.180 0.000 2.459 404 V HA 0.644 4.764 4.120 0.000 0.000 0.295 404 V C -0.783 175.325 176.094 0.022 0.000 1.029 404 V CA -0.434 61.849 62.300 -0.029 0.000 0.874 404 V CB 1.785 33.580 31.823 -0.048 0.000 0.985 404 V HN 0.795 nan 8.190 nan 0.000 0.438 405 K N 5.098 125.553 120.400 0.092 0.000 2.426 405 K HA 0.624 4.944 4.320 0.000 0.000 0.254 405 K C -1.535 175.149 176.600 0.140 0.000 0.936 405 K CA -0.606 55.737 56.287 0.094 0.000 0.801 405 K CB 1.312 33.860 32.500 0.080 0.000 1.139 405 K HN 0.480 nan 8.250 nan 0.000 0.424 406 I N 5.671 126.291 120.570 0.083 0.000 2.441 406 I HA 0.351 4.521 4.170 0.000 0.000 0.295 406 I C -0.537 175.637 176.117 0.095 0.000 0.994 406 I CA -0.896 60.445 61.300 0.069 0.000 1.144 406 I CB 1.569 39.545 38.000 -0.041 0.000 1.314 406 I HN 0.624 nan 8.210 nan 0.000 0.445 407 L N 5.264 126.552 121.223 0.109 0.000 2.298 407 L HA 0.670 5.010 4.340 0.000 0.000 0.284 407 L C 0.387 177.317 176.870 0.100 0.000 1.013 407 L CA -0.415 54.488 54.840 0.105 0.000 0.824 407 L CB 1.815 43.879 42.059 0.009 0.000 1.221 407 L HN 0.682 nan 8.230 nan 0.000 0.418 408 G N 1.686 110.566 108.800 0.132 0.000 2.448 408 G HA2 0.445 4.405 3.960 0.000 0.000 0.324 408 G HA3 0.445 4.405 3.960 0.000 0.000 0.324 408 G C -1.184 173.797 174.900 0.134 0.000 1.203 408 G CA -0.445 44.718 45.100 0.105 0.000 0.954 408 G HN 0.525 nan 8.290 nan 0.000 0.480 409 Q N 0.686 120.549 119.800 0.104 0.000 2.313 409 Q HA 0.150 4.490 4.340 0.000 0.000 0.266 409 Q C 1.549 177.596 176.000 0.078 0.000 0.989 409 Q CA -0.152 55.713 55.803 0.104 0.000 0.890 409 Q CB 0.947 29.732 28.738 0.078 0.000 1.200 409 Q HN 0.649 nan 8.270 nan 0.000 0.396 410 K N 1.780 122.221 120.400 0.069 0.000 2.057 410 K HA -0.189 4.132 4.320 0.000 0.000 0.207 410 K C 1.752 178.367 176.600 0.025 0.000 1.049 410 K CA 1.837 58.142 56.287 0.031 0.000 0.931 410 K CB 0.005 32.506 32.500 0.002 0.000 0.714 410 K HN 0.761 nan 8.250 nan 0.000 0.440 411 S N -0.630 115.088 115.700 0.029 0.000 2.383 411 S HA -0.113 4.357 4.470 0.000 0.000 0.227 411 S C 1.879 176.495 174.600 0.027 0.000 1.026 411 S CA 1.487 59.702 58.200 0.024 0.000 0.981 411 S CB -0.406 62.809 63.200 0.025 0.000 0.818 411 S HN 0.515 nan 8.310 nan 0.000 0.472 412 T N -3.327 111.247 114.554 0.034 0.000 3.040 412 T HA 0.282 4.632 4.350 0.000 0.000 0.266 412 T C 0.392 175.115 174.700 0.037 0.000 1.005 412 T CA 0.560 62.680 62.100 0.034 0.000 0.906 412 T CB -0.094 68.796 68.868 0.037 0.000 1.082 412 T HN 0.270 nan 8.240 nan 0.000 0.531 413 D N 0.991 121.415 120.400 0.041 0.000 3.077 413 D HA -0.203 4.437 4.640 0.000 0.000 0.217 413 D C 0.251 176.578 176.300 0.045 0.000 1.162 413 D CA 0.702 54.728 54.000 0.042 0.000 0.943 413 D CB -1.185 39.637 40.800 0.037 0.000 1.122 413 D HN 0.676 nan 8.370 nan 0.000 0.413 414 R N 0.044 120.575 120.500 0.051 0.000 2.570 414 R HA 0.261 4.601 4.340 0.000 0.000 0.277 414 R C -0.216 176.120 176.300 0.061 0.000 1.039 414 R CA -0.229 55.905 56.100 0.057 0.000 1.065 414 R CB 0.579 30.915 30.300 0.059 0.000 0.964 414 R HN -0.011 nan 8.270 nan 0.000 0.428 415 V N 7.477 127.428 119.914 0.063 0.000 2.479 415 V HA -0.022 4.098 4.120 0.000 0.000 0.281 415 V C 1.237 177.373 176.094 0.071 0.000 1.031 415 V CA 0.376 62.714 62.300 0.064 0.000 1.038 415 V CB 0.946 32.814 31.823 0.074 0.000 0.981 415 V HN 0.801 nan 8.190 nan 0.000 0.478 416 L N 4.046 125.309 121.223 0.067 0.000 2.575 416 L HA 0.503 4.843 4.340 0.000 0.000 0.228 416 L C 1.017 177.925 176.870 0.064 0.000 1.075 416 L CA 0.585 55.462 54.840 0.061 0.000 0.867 416 L CB 0.312 42.400 42.059 0.048 0.000 1.097 416 L HN 0.782 nan 8.230 nan 0.000 0.485 417 G N -0.048 108.795 108.800 0.072 0.000 2.755 417 G HA2 0.663 4.623 3.960 0.000 0.000 0.297 417 G HA3 0.663 4.623 3.960 0.000 0.000 0.297 417 G C -1.943 172.968 174.900 0.020 0.000 1.441 417 G CA -0.054 45.083 45.100 0.061 0.000 0.964 417 G HN -0.019 nan 8.290 nan 0.000 0.540 418 A N 1.995 124.720 122.820 -0.159 0.000 2.359 418 A HA 0.844 5.164 4.320 0.000 0.000 0.303 418 A C -1.017 176.363 177.584 -0.339 0.000 1.066 418 A CA -0.720 51.295 52.037 -0.036 0.000 0.730 418 A CB 1.162 20.304 19.000 0.237 0.000 1.211 418 A HN 0.741 nan 8.150 nan 0.000 0.439 419 H N 2.244 121.415 119.070 0.169 0.000 2.658 419 H HA 0.509 5.065 4.556 0.000 0.000 0.337 419 H C -1.338 174.074 175.328 0.139 0.000 1.009 419 H CA -0.257 55.882 56.048 0.151 0.000 1.231 419 H CB 1.689 31.473 29.762 0.036 0.000 1.508 419 H HN 0.543 nan 8.280 nan 0.000 0.517 420 I N 3.974 124.677 120.570 0.222 0.000 2.436 420 I HA 0.144 4.314 4.170 0.000 0.000 0.289 420 I C -0.787 175.420 176.117 0.149 0.000 1.010 420 I CA -0.708 60.712 61.300 0.199 0.000 1.098 420 I CB 2.266 40.375 38.000 0.182 0.000 1.266 420 I HN 0.218 nan 8.210 nan 0.000 0.434 421 L N 6.873 128.204 121.223 0.180 0.000 2.342 421 L HA 0.990 5.330 4.340 0.000 0.000 0.276 421 L C -0.072 176.903 176.870 0.175 0.000 0.997 421 L CA 0.414 55.307 54.840 0.089 0.000 0.838 421 L CB 0.967 43.063 42.059 0.061 0.000 1.224 421 L HN 0.811 nan 8.230 nan 0.000 0.416 422 G N 4.286 113.071 108.800 -0.025 0.000 2.350 422 G HA2 0.121 4.081 3.960 0.000 0.000 0.282 422 G HA3 0.121 4.081 3.960 0.000 0.000 0.282 422 G C -3.336 171.275 174.900 -0.482 0.000 1.314 422 G CA -0.548 44.395 45.100 -0.262 0.000 0.915 422 G HN 0.491 nan 8.290 nan 0.000 0.499 423 P HA 0.346 nan 4.420 nan 0.000 0.268 423 P C 1.015 178.077 177.300 -0.396 0.000 1.204 423 P CA 1.830 64.620 63.100 -0.517 0.000 0.768 423 P CB 0.861 32.292 31.700 -0.449 0.000 0.842 424 G N 2.789 111.462 108.800 -0.213 0.000 2.155 424 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 424 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 424 G C 1.093 175.934 174.900 -0.098 0.000 0.983 424 G CA 0.478 45.508 45.100 -0.117 0.000 0.676 424 G HN 0.710 nan 8.290 nan 0.000 0.528 425 A N 0.056 122.799 122.820 -0.129 0.000 1.908 425 A HA 0.230 4.550 4.320 0.000 0.000 0.218 425 A C 2.856 180.345 177.584 -0.157 0.000 1.181 425 A CA 2.334 54.314 52.037 -0.095 0.000 0.627 425 A CB -1.043 17.894 19.000 -0.104 0.000 0.818 425 A HN 1.644 nan 8.150 nan 0.000 0.445 426 G N -0.487 108.181 108.800 -0.221 0.000 2.440 426 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 426 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 426 G C 1.409 176.213 174.900 -0.161 0.000 1.154 426 G CA 1.101 46.044 45.100 -0.261 0.000 0.767 426 G HN 0.523 nan 8.290 nan 0.000 0.552 427 E N -0.194 119.942 120.200 -0.106 0.000 2.112 427 E HA 0.009 4.359 4.350 0.000 0.000 0.190 427 E C 2.359 178.887 176.600 -0.121 0.000 0.979 427 E CA 0.349 56.697 56.400 -0.087 0.000 0.814 427 E CB -0.379 29.292 29.700 -0.047 0.000 0.762 427 E HN 0.502 nan 8.360 nan 0.000 0.460 428 M N 0.769 120.293 119.600 -0.126 0.000 2.213 428 M HA -0.107 4.373 4.480 0.000 0.000 0.263 428 M C 2.181 178.288 176.300 -0.322 0.000 1.062 428 M CA 0.896 56.080 55.300 -0.193 0.000 1.105 428 M CB 0.052 32.587 32.600 -0.108 0.000 1.385 428 M HN -0.047 nan 8.290 nan 0.000 0.417 429 V N 1.400 121.168 119.914 -0.244 0.000 2.867 429 V HA -0.236 3.884 4.120 0.000 0.000 0.260 429 V C 1.656 177.614 176.094 -0.227 0.000 1.099 429 V CA 1.698 63.853 62.300 -0.242 0.000 1.122 429 V CB -0.821 30.882 31.823 -0.200 0.000 0.708 429 V HN 0.566 nan 8.190 nan 0.000 0.490 430 N N 0.097 118.675 118.700 -0.204 0.000 2.331 430 N HA -0.162 4.578 4.740 0.000 0.000 0.180 430 N C 1.777 177.203 175.510 -0.141 0.000 1.019 430 N CA 1.446 54.404 53.050 -0.154 0.000 0.881 430 N CB -0.088 38.323 38.487 -0.127 0.000 0.972 430 N HN 0.717 nan 8.380 nan 0.000 0.435 431 E N 1.165 121.239 120.200 -0.210 0.000 2.106 431 E HA -0.074 4.276 4.350 0.000 0.000 0.192 431 E C 1.821 178.341 176.600 -0.133 0.000 0.984 431 E CA 0.883 57.178 56.400 -0.175 0.000 0.806 431 E CB 0.056 29.598 29.700 -0.264 0.000 0.750 431 E HN 0.272 nan 8.360 nan 0.000 0.458 432 A N 1.217 123.869 122.820 -0.281 0.000 1.898 432 A HA -0.045 4.275 4.320 0.000 0.000 0.216 432 A C 2.404 180.008 177.584 0.034 0.000 1.181 432 A CA 1.629 53.655 52.037 -0.019 0.000 0.620 432 A CB -0.732 18.240 19.000 -0.046 0.000 0.819 432 A HN 0.414 nan 8.150 nan 0.000 0.442 433 A N -0.417 122.382 122.820 -0.036 0.000 1.902 433 A HA -0.036 4.284 4.320 0.000 0.000 0.217 433 A C 2.124 179.706 177.584 -0.003 0.000 1.181 433 A CA 1.732 53.755 52.037 -0.023 0.000 0.623 433 A CB -0.614 18.353 19.000 -0.056 0.000 0.818 433 A HN 0.710 nan 8.150 nan 0.000 0.443 434 L N -0.135 121.092 121.223 0.007 0.000 2.017 434 L HA -0.071 4.269 4.340 0.000 0.000 0.208 434 L C 2.650 179.603 176.870 0.138 0.000 1.073 434 L CA 2.237 57.103 54.840 0.044 0.000 0.745 434 L CB -0.933 41.176 42.059 0.083 0.000 0.894 434 L HN 0.347 nan 8.230 nan 0.000 0.432 435 A N -0.534 122.388 122.820 0.171 0.000 1.865 435 A HA -0.225 4.095 4.320 0.000 0.000 0.217 435 A C 2.193 179.882 177.584 0.176 0.000 1.191 435 A CA 2.204 54.374 52.037 0.221 0.000 0.623 435 A CB -1.059 18.089 19.000 0.248 0.000 0.826 435 A HN 0.443 nan 8.150 nan 0.000 0.444 436 L N -0.531 120.762 121.223 0.116 0.000 2.079 436 L HA -0.155 4.185 4.340 0.000 0.000 0.210 436 L C 2.404 179.300 176.870 0.044 0.000 1.081 436 L CA 2.140 57.029 54.840 0.080 0.000 0.752 436 L CB -0.656 41.438 42.059 0.058 0.000 0.896 436 L HN 0.450 nan 8.230 nan 0.000 0.433 437 E N -1.327 118.863 120.200 -0.017 0.000 2.153 437 E HA -0.214 4.136 4.350 0.000 0.000 0.194 437 E C 1.675 178.181 176.600 -0.157 0.000 0.988 437 E CA 1.400 57.721 56.400 -0.131 0.000 0.811 437 E CB -0.137 29.406 29.700 -0.261 0.000 0.746 437 E HN 0.544 nan 8.360 nan 0.000 0.466 438 Y N -1.177 119.146 120.300 0.038 0.000 2.466 438 Y HA 0.281 4.831 4.550 0.000 0.000 0.272 438 Y C 1.440 177.362 175.900 0.037 0.000 1.169 438 Y CA 0.485 58.605 58.100 0.035 0.000 1.285 438 Y CB 0.569 39.048 38.460 0.033 0.000 1.078 438 Y HN 0.118 nan 8.280 nan 0.000 0.523 439 G N 0.642 109.541 108.800 0.165 0.000 2.221 439 G HA2 -0.202 3.758 3.960 0.000 0.000 0.265 439 G HA3 -0.202 3.758 3.960 0.000 0.000 0.265 439 G C 0.405 175.378 174.900 0.122 0.000 1.041 439 G CA 0.018 45.190 45.100 0.120 0.000 0.807 439 G HN 0.628 nan 8.290 nan 0.000 0.502 440 A N -0.121 122.788 122.820 0.148 0.000 2.466 440 A HA 0.689 5.009 4.320 0.000 0.000 0.238 440 A C 1.145 178.777 177.584 0.081 0.000 1.074 440 A CA 0.942 53.047 52.037 0.113 0.000 0.774 440 A CB 0.330 19.411 19.000 0.134 0.000 1.015 440 A HN 2.074 nan 8.150 nan 0.000 0.498 441 S N 0.184 115.918 115.700 0.056 0.000 2.693 441 S HA 0.255 4.725 4.470 0.000 0.000 0.276 441 S C 1.069 175.683 174.600 0.024 0.000 1.192 441 S CA -0.145 58.080 58.200 0.041 0.000 0.994 441 S CB 0.720 63.939 63.200 0.033 0.000 1.012 441 S HN 0.713 nan 8.310 nan 0.000 0.550 442 C N 0.616 119.922 119.300 0.009 0.000 2.429 442 C HA -0.030 4.431 4.460 0.000 0.000 0.277 442 C C 2.711 177.683 174.990 -0.031 0.000 1.262 442 C CA 1.104 60.104 59.018 -0.030 0.000 1.733 442 C CB -1.586 26.141 27.740 -0.021 0.000 2.010 442 C HN 1.091 nan 8.230 nan 0.000 0.483 443 E N 1.038 121.237 120.200 -0.002 0.000 2.077 443 E HA -0.234 4.116 4.350 0.000 0.000 0.193 443 E C 1.515 178.113 176.600 -0.003 0.000 0.989 443 E CA 1.460 57.859 56.400 -0.002 0.000 0.800 443 E CB -0.153 29.555 29.700 0.013 0.000 0.746 443 E HN 0.512 nan 8.360 nan 0.000 0.452 444 D N 0.556 120.961 120.400 0.009 0.000 2.126 444 D HA -0.212 4.428 4.640 0.000 0.000 0.190 444 D C 2.029 178.349 176.300 0.033 0.000 1.001 444 D CA 1.367 55.376 54.000 0.016 0.000 0.841 444 D CB -0.288 40.527 40.800 0.025 0.000 0.949 444 D HN 0.329 nan 8.370 nan 0.000 0.446 445 I N 0.857 121.450 120.570 0.038 0.000 2.252 445 I HA -0.220 3.950 4.170 0.000 0.000 0.245 445 I C 2.455 178.610 176.117 0.063 0.000 1.102 445 I CA 0.937 62.288 61.300 0.084 0.000 1.385 445 I CB -0.221 37.788 38.000 0.015 0.000 1.064 445 I HN -0.079 nan 8.210 nan 0.000 0.414 446 A N 0.852 123.651 122.820 -0.035 0.000 2.019 446 A HA -0.157 4.163 4.320 0.000 0.000 0.219 446 A C 2.281 179.849 177.584 -0.027 0.000 1.164 446 A CA 1.360 53.353 52.037 -0.074 0.000 0.644 446 A CB -0.474 18.474 19.000 -0.086 0.000 0.805 446 A HN 0.376 nan 8.150 nan 0.000 0.449 447 R N -0.895 119.606 120.500 0.002 0.000 2.300 447 R HA 0.183 4.523 4.340 0.000 0.000 0.199 447 R C -0.275 176.051 176.300 0.042 0.000 0.920 447 R CA -0.140 55.963 56.100 0.005 0.000 1.046 447 R CB 0.076 30.369 30.300 -0.011 0.000 0.984 447 R HN 0.298 nan 8.270 nan 0.000 0.493 448 V N 1.286 121.260 119.914 0.100 0.000 2.614 448 V HA -0.036 4.084 4.120 0.000 0.000 0.291 448 V C 0.477 176.671 176.094 0.166 0.000 1.049 448 V CA -0.621 61.733 62.300 0.090 0.000 1.038 448 V CB 1.397 33.259 31.823 0.064 0.000 0.980 448 V HN 0.309 nan 8.190 nan 0.000 0.481 449 C N 7.054 126.394 119.300 0.067 0.000 2.520 449 C HA 0.351 4.811 4.460 0.000 0.000 0.369 449 C C 0.391 175.430 174.990 0.082 0.000 1.244 449 C CA -0.486 58.586 59.018 0.089 0.000 1.677 449 C CB -1.837 25.922 27.740 0.032 0.000 2.324 449 C HN 0.899 nan 8.230 nan 0.000 0.557 450 H N 3.235 122.322 119.070 0.028 0.000 2.481 450 H HA 0.529 5.085 4.556 0.000 0.000 0.339 450 H C 0.609 175.972 175.328 0.058 0.000 1.131 450 H CA 0.548 56.624 56.048 0.046 0.000 1.301 450 H CB 1.142 30.937 29.762 0.056 0.000 1.476 450 H HN 0.867 nan 8.280 nan 0.000 0.529 451 A N 1.962 124.873 122.820 0.151 0.000 2.462 451 A HA 0.180 4.500 4.320 0.000 0.000 0.243 451 A C -0.451 177.229 177.584 0.160 0.000 1.076 451 A CA 0.101 52.211 52.037 0.123 0.000 0.773 451 A CB -0.289 18.754 19.000 0.071 0.000 1.010 451 A HN 0.860 nan 8.150 nan 0.000 0.493 452 H N 2.360 121.464 119.070 0.057 0.000 2.466 452 H HA 0.632 5.188 4.556 0.000 0.000 0.338 452 H C -2.417 172.939 175.328 0.047 0.000 1.091 452 H CA -1.526 54.553 56.048 0.052 0.000 1.207 452 H CB 1.349 31.136 29.762 0.041 0.000 1.466 452 H HN 0.553 nan 8.280 nan 0.000 0.493 453 P HA 0.301 nan 4.420 nan 0.000 0.304 453 P C -1.330 175.877 177.300 -0.155 0.000 1.360 453 P CA -0.626 62.139 63.100 -0.559 0.000 0.869 453 P CB 1.822 33.155 31.700 -0.611 0.000 0.988 454 T N -1.121 113.408 114.554 -0.041 0.000 2.883 454 T HA 0.367 4.717 4.350 0.000 0.000 0.301 454 T C 1.151 175.910 174.700 0.099 0.000 1.158 454 T CA -0.915 61.208 62.100 0.038 0.000 1.007 454 T CB 0.911 69.822 68.868 0.072 0.000 1.186 454 T HN 0.108 nan 8.240 nan 0.000 0.499 455 L N 1.380 122.679 121.223 0.126 0.000 2.131 455 L HA -0.056 4.284 4.340 0.000 0.000 0.210 455 L C 3.084 180.113 176.870 0.266 0.000 1.092 455 L CA 1.579 56.561 54.840 0.237 0.000 0.759 455 L CB -0.669 41.487 42.059 0.163 0.000 0.903 455 L HN 0.970 nan 8.230 nan 0.000 0.435 456 S N -0.242 115.573 115.700 0.192 0.000 2.419 456 S HA -0.237 4.233 4.470 0.000 0.000 0.235 456 S C 1.610 176.296 174.600 0.143 0.000 1.019 456 S CA 1.329 59.662 58.200 0.221 0.000 0.982 456 S CB -0.394 62.976 63.200 0.285 0.000 0.789 456 S HN 0.525 nan 8.310 nan 0.000 0.490 457 E N 1.309 121.551 120.200 0.069 0.000 2.265 457 E HA -0.027 4.323 4.350 0.000 0.000 0.196 457 E C 2.307 178.746 176.600 -0.269 0.000 0.996 457 E CA 0.845 57.183 56.400 -0.102 0.000 0.832 457 E CB -0.383 29.312 29.700 -0.007 0.000 0.756 457 E HN 0.795 nan 8.360 nan 0.000 0.491 458 A N 0.882 123.617 122.820 -0.141 0.000 1.930 458 A HA -0.156 4.164 4.320 0.000 0.000 0.217 458 A C 1.894 179.328 177.584 -0.249 0.000 1.175 458 A CA 0.774 52.630 52.037 -0.302 0.000 0.627 458 A CB -0.524 18.248 19.000 -0.380 0.000 0.815 458 A HN 0.310 nan 8.150 nan 0.000 0.443 459 F N 0.585 120.408 119.950 -0.211 0.000 2.113 459 F HA -0.108 4.419 4.527 0.000 0.000 0.297 459 F C 2.352 178.013 175.800 -0.232 0.000 1.103 459 F CA 1.900 59.813 58.000 -0.145 0.000 1.248 459 F CB -0.313 38.666 39.000 -0.034 0.000 0.999 459 F HN 0.188 nan 8.300 nan 0.000 0.475 460 R N 0.349 120.636 120.500 -0.355 0.000 2.083 460 R HA -0.168 4.172 4.340 0.000 0.000 0.237 460 R C 2.195 178.226 176.300 -0.449 0.000 1.137 460 R CA 1.862 57.628 56.100 -0.556 0.000 0.951 460 R CB -0.382 29.422 30.300 -0.827 0.000 0.851 460 R HN 0.308 nan 8.270 nan 0.000 0.434 461 E N -0.008 119.882 120.200 -0.517 0.000 2.106 461 E HA -0.145 4.205 4.350 0.000 0.000 0.192 461 E C 1.866 178.288 176.600 -0.296 0.000 0.984 461 E CA 1.119 57.196 56.400 -0.538 0.000 0.806 461 E CB -0.101 28.834 29.700 -1.275 0.000 0.750 461 E HN 0.448 nan 8.360 nan 0.000 0.458 462 A N 1.850 124.513 122.820 -0.261 0.000 1.933 462 A HA -0.178 4.142 4.320 0.000 0.000 0.218 462 A C 1.951 179.445 177.584 -0.149 0.000 1.175 462 A CA 1.221 53.198 52.037 -0.099 0.000 0.628 462 A CB -0.413 18.533 19.000 -0.091 0.000 0.814 462 A HN 0.162 nan 8.150 nan 0.000 0.444 463 N N -0.385 118.141 118.700 -0.290 0.000 2.188 463 N HA -0.121 4.619 4.740 0.000 0.000 0.184 463 N C 1.671 177.109 175.510 -0.121 0.000 1.018 463 N CA 1.473 54.373 53.050 -0.250 0.000 0.858 463 N CB -0.279 37.976 38.487 -0.387 0.000 0.989 463 N HN 0.426 nan 8.380 nan 0.000 0.426 464 L N 1.489 122.642 121.223 -0.118 0.000 2.093 464 L HA -0.005 4.335 4.340 0.000 0.000 0.208 464 L C 2.172 179.082 176.870 0.067 0.000 1.085 464 L CA 1.423 56.243 54.840 -0.034 0.000 0.755 464 L CB -0.833 41.184 42.059 -0.069 0.000 0.904 464 L HN 0.045 nan 8.230 nan 0.000 0.435 465 A N -0.473 122.381 122.820 0.057 0.000 1.898 465 A HA -0.048 4.272 4.320 0.000 0.000 0.216 465 A C 2.439 180.068 177.584 0.074 0.000 1.181 465 A CA 1.672 53.773 52.037 0.106 0.000 0.620 465 A CB -1.089 17.989 19.000 0.130 0.000 0.819 465 A HN 0.563 nan 8.150 nan 0.000 0.442 466 A N -1.104 121.740 122.820 0.040 0.000 1.930 466 A HA -0.039 4.281 4.320 0.000 0.000 0.217 466 A C 2.460 180.070 177.584 0.043 0.000 1.175 466 A CA 2.082 54.140 52.037 0.036 0.000 0.627 466 A CB -0.738 18.273 19.000 0.019 0.000 0.815 466 A HN 0.518 nan 8.150 nan 0.000 0.443 467 S N -1.973 113.759 115.700 0.053 0.000 2.348 467 S HA -0.028 4.442 4.470 0.000 0.000 0.219 467 S C 1.642 176.324 174.600 0.137 0.000 1.033 467 S CA 1.368 59.614 58.200 0.076 0.000 0.974 467 S CB -0.353 62.884 63.200 0.061 0.000 0.868 467 S HN 0.578 nan 8.310 nan 0.000 0.459 468 F N 0.716 120.658 119.950 -0.013 0.000 2.530 468 F HA 0.378 4.905 4.527 0.000 0.000 0.292 468 F C 1.540 177.338 175.800 -0.004 0.000 1.109 468 F CA 1.221 59.215 58.000 -0.009 0.000 1.450 468 F CB 0.338 39.331 39.000 -0.012 0.000 1.114 468 F HN 0.399 nan 8.300 nan 0.000 0.560 469 G N 0.820 109.614 108.800 -0.009 0.000 2.307 469 G HA2 -0.172 3.788 3.960 0.000 0.000 0.210 469 G HA3 -0.172 3.788 3.960 0.000 0.000 0.210 469 G C 0.177 175.068 174.900 -0.016 0.000 1.005 469 G CA -0.033 45.001 45.100 -0.110 0.000 0.634 469 G HN 0.380 nan 8.290 nan 0.000 0.496 470 K N 0.691 121.166 120.400 0.126 0.000 2.498 470 K HA 0.630 4.950 4.320 0.000 0.000 0.254 470 K C -0.029 176.740 176.600 0.282 0.000 0.933 470 K CA -0.137 56.267 56.287 0.197 0.000 0.806 470 K CB 2.309 34.922 32.500 0.189 0.000 1.301 470 K HN 0.395 nan 8.250 nan 0.000 0.432 471 S N 1.420 117.260 115.700 0.233 0.000 2.738 471 S HA 0.374 4.844 4.470 0.000 0.000 0.284 471 S C 1.115 175.824 174.600 0.181 0.000 1.146 471 S CA -0.794 57.523 58.200 0.195 0.000 0.997 471 S CB 0.574 63.947 63.200 0.289 0.000 1.081 471 S HN 0.442 nan 8.310 nan 0.000 0.553 472 I N 1.034 121.674 120.570 0.117 0.000 2.339 472 I HA -0.009 4.161 4.170 0.000 0.000 0.245 472 I C 1.427 177.645 176.117 0.169 0.000 1.096 472 I CA 0.971 62.331 61.300 0.100 0.000 1.408 472 I CB -1.441 36.577 38.000 0.030 0.000 1.092 472 I HN 0.644 nan 8.210 nan 0.000 0.423 473 N N -0.194 118.677 118.700 0.286 0.000 2.314 473 N HA 0.081 4.821 4.740 0.000 0.000 0.200 473 N C -0.181 175.600 175.510 0.451 0.000 1.135 473 N CA 0.157 53.430 53.050 0.371 0.000 0.835 473 N CB 0.759 39.502 38.487 0.426 0.000 0.989 473 N HN 0.178 nan 8.380 nan 0.000 0.478 474 F N 0.000 120.072 119.950 0.203 0.000 2.286 474 F HA 0.000 4.527 4.527 0.000 0.000 0.279 474 F CA 0.000 58.016 58.000 0.027 0.000 1.383 474 F CB 0.000 38.879 39.000 -0.202 0.000 1.145 474 F HN 0.000 nan 8.300 nan 0.000 0.574