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 2fix_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.308 176.300 0.014 0.000 2.045 9 D CA 0.000 54.007 54.000 0.012 0.000 0.868 9 D CB 0.000 40.811 40.800 0.018 0.000 0.688 10 V N 2.019 121.943 119.914 0.018 0.000 3.681 10 V HA 0.466 4.588 4.120 0.004 0.000 0.298 10 V C -0.222 175.899 176.094 0.044 0.000 1.097 10 V CA 0.355 62.669 62.300 0.023 0.000 1.125 10 V CB 1.060 32.900 31.823 0.027 0.000 1.140 10 V HN 0.785 nan 8.190 nan 0.000 0.476 11 N N -0.083 118.654 118.700 0.061 0.000 3.429 11 N HA 0.210 4.952 4.740 0.004 0.000 0.221 11 N C -0.892 174.720 175.510 0.171 0.000 1.195 11 N CA 0.160 53.279 53.050 0.115 0.000 0.938 11 N CB 1.167 39.726 38.487 0.121 0.000 1.609 11 N HN 0.952 nan 8.380 nan 0.000 0.704 12 T N 0.966 115.632 114.554 0.187 0.000 2.897 12 T HA 0.216 4.568 4.350 0.004 0.000 0.294 12 T C 1.471 176.345 174.700 0.290 0.000 1.004 12 T CA -0.700 61.538 62.100 0.228 0.000 1.106 12 T CB 1.103 70.061 68.868 0.150 0.000 0.949 12 T HN 0.406 nan 8.240 nan 0.000 0.520 13 L N 3.367 124.778 121.223 0.315 0.000 2.013 13 L HA -0.061 4.281 4.340 0.004 0.000 0.212 13 L C 2.485 179.328 176.870 -0.045 0.000 1.073 13 L CA 2.221 56.990 54.840 -0.119 0.000 0.753 13 L CB -1.539 40.209 42.059 -0.517 0.000 0.890 13 L HN 0.947 nan 8.230 nan 0.000 0.432 14 T N -0.961 113.621 114.554 0.048 0.000 3.077 14 T HA -0.163 4.189 4.350 0.004 0.000 0.269 14 T C 1.885 176.615 174.700 0.050 0.000 1.146 14 T CA 1.438 63.557 62.100 0.032 0.000 1.091 14 T CB -0.284 68.611 68.868 0.045 0.000 0.892 14 T HN 0.412 nan 8.240 nan 0.000 0.533 15 R N -0.338 120.226 120.500 0.106 0.000 2.142 15 R HA 0.233 4.575 4.340 0.004 0.000 0.204 15 R C 1.905 178.290 176.300 0.142 0.000 1.059 15 R CA 0.057 56.222 56.100 0.109 0.000 1.055 15 R CB -0.302 30.067 30.300 0.116 0.000 0.976 15 R HN 0.341 nan 8.270 nan 0.000 0.483 16 F N 0.809 120.796 119.950 0.061 0.000 2.408 16 F HA -0.043 4.487 4.527 0.004 0.000 0.300 16 F C 1.081 176.896 175.800 0.025 0.000 1.090 16 F CA 0.930 58.976 58.000 0.077 0.000 1.427 16 F CB 0.222 39.337 39.000 0.192 0.000 1.070 16 F HN -0.163 nan 8.300 nan 0.000 0.549 17 V N 0.637 120.601 119.914 0.084 0.000 3.129 17 V HA -0.202 3.920 4.120 0.004 0.000 0.259 17 V C 2.063 178.100 176.094 -0.095 0.000 1.116 17 V CA 1.468 63.743 62.300 -0.042 0.000 1.127 17 V CB -0.431 31.379 31.823 -0.021 0.000 0.742 17 V HN 0.394 nan 8.190 nan 0.000 0.474 18 M N -0.594 118.968 119.600 -0.062 0.000 2.216 18 M HA -0.030 4.452 4.480 0.004 0.000 0.264 18 M C 2.160 178.407 176.300 -0.089 0.000 1.080 18 M CA 1.462 56.729 55.300 -0.055 0.000 1.153 18 M CB -0.431 32.157 32.600 -0.019 0.000 1.356 18 M HN 0.300 nan 8.290 nan 0.000 0.432 19 E N 0.751 120.884 120.200 -0.113 0.000 2.012 19 E HA -0.202 4.150 4.350 0.004 0.000 0.197 19 E C 1.990 178.467 176.600 -0.206 0.000 1.007 19 E CA 1.167 57.485 56.400 -0.138 0.000 0.816 19 E CB -0.280 29.342 29.700 -0.131 0.000 0.762 19 E HN 0.394 nan 8.360 nan 0.000 0.451 20 E N 0.358 120.326 120.200 -0.388 0.000 2.118 20 E HA -0.166 4.186 4.350 0.004 0.000 0.195 20 E C 2.198 178.685 176.600 -0.187 0.000 0.992 20 E CA 1.109 57.297 56.400 -0.352 0.000 0.804 20 E CB -0.528 28.845 29.700 -0.545 0.000 0.741 20 E HN 0.387 nan 8.360 nan 0.000 0.458 21 G N 1.305 110.007 108.800 -0.163 0.000 2.514 21 G HA2 -0.335 3.627 3.960 0.004 0.000 0.217 21 G HA3 -0.335 3.627 3.960 0.004 0.000 0.217 21 G C 1.743 176.606 174.900 -0.063 0.000 1.198 21 G CA 1.111 46.158 45.100 -0.088 0.000 0.780 21 G HN 0.205 nan 8.290 nan 0.000 0.565 22 R N 0.377 120.838 120.500 -0.064 0.000 2.103 22 R HA -0.075 4.268 4.340 0.004 0.000 0.234 22 R C 2.694 178.968 176.300 -0.042 0.000 1.132 22 R CA 1.814 57.888 56.100 -0.043 0.000 0.925 22 R CB -0.328 29.948 30.300 -0.039 0.000 0.842 22 R HN 0.278 nan 8.270 nan 0.000 0.430 23 K N -0.756 119.608 120.400 -0.060 0.000 2.334 23 K HA -0.241 4.081 4.320 0.004 0.000 0.204 23 K C 1.565 178.144 176.600 -0.036 0.000 1.043 23 K CA 1.543 57.798 56.287 -0.053 0.000 0.933 23 K CB -0.106 32.345 32.500 -0.082 0.000 0.734 23 K HN 0.296 nan 8.250 nan 0.000 0.479 24 A N 0.041 122.841 122.820 -0.032 0.000 2.259 24 A HA 0.137 4.459 4.320 0.004 0.000 0.213 24 A C 0.195 177.778 177.584 -0.001 0.000 1.209 24 A CA -0.194 51.836 52.037 -0.012 0.000 0.910 24 A CB 0.323 19.319 19.000 -0.006 0.000 0.946 24 A HN 0.253 nan 8.150 nan 0.000 0.497 25 R N -0.426 120.071 120.500 -0.005 0.000 3.333 25 R HA -0.172 4.170 4.340 0.004 0.000 0.256 25 R C 0.771 177.078 176.300 0.012 0.000 1.010 25 R CA 0.226 56.327 56.100 0.002 0.000 0.680 25 R CB -2.281 28.019 30.300 0.001 0.000 1.102 25 R HN 0.652 nan 8.270 nan 0.000 0.440 26 G N -0.202 108.612 108.800 0.022 0.000 2.714 26 G HA2 0.222 4.184 3.960 0.004 0.000 0.197 26 G HA3 0.222 4.184 3.960 0.004 0.000 0.197 26 G C 1.240 176.162 174.900 0.037 0.000 1.449 26 G CA 0.164 45.286 45.100 0.037 0.000 1.065 26 G HN 0.243 nan 8.290 nan 0.000 0.575 27 T N -3.083 111.504 114.554 0.055 0.000 2.770 27 T HA 0.296 4.648 4.350 0.004 0.000 0.263 27 T C 1.885 176.619 174.700 0.057 0.000 1.039 27 T CA 1.788 63.920 62.100 0.053 0.000 1.142 27 T CB -0.248 68.652 68.868 0.054 0.000 0.868 27 T HN 2.030 nan 8.240 nan 0.000 0.435 28 G N 0.743 109.587 108.800 0.073 0.000 2.352 28 G HA2 -0.226 3.736 3.960 0.004 0.000 0.204 28 G HA3 -0.226 3.736 3.960 0.004 0.000 0.204 28 G C 0.857 175.801 174.900 0.074 0.000 1.004 28 G CA 0.405 45.536 45.100 0.051 0.000 0.648 28 G HN 0.492 nan 8.290 nan 0.000 0.491 29 E N -0.074 120.202 120.200 0.126 0.000 2.068 29 E HA -0.226 4.126 4.350 0.004 0.000 0.207 29 E C 2.426 179.100 176.600 0.124 0.000 1.032 29 E CA 1.664 58.167 56.400 0.171 0.000 0.839 29 E CB -0.177 29.683 29.700 0.267 0.000 0.758 29 E HN 0.462 nan 8.360 nan 0.000 0.457 30 L N 1.318 122.618 121.223 0.128 0.000 2.081 30 L HA -0.208 4.134 4.340 0.004 0.000 0.212 30 L C 2.169 178.970 176.870 -0.114 0.000 1.080 30 L CA 1.969 56.721 54.840 -0.147 0.000 0.754 30 L CB -0.834 41.112 42.059 -0.189 0.000 0.893 30 L HN 0.073 nan 8.230 nan 0.000 0.433 31 T N -0.526 114.001 114.554 -0.044 0.000 2.569 31 T HA -0.268 4.084 4.350 0.004 0.000 0.263 31 T C 1.741 176.409 174.700 -0.053 0.000 1.074 31 T CA 2.017 64.087 62.100 -0.050 0.000 1.176 31 T CB -0.273 68.579 68.868 -0.026 0.000 0.863 31 T HN 0.495 nan 8.240 nan 0.000 0.410 32 Q N 0.428 120.214 119.800 -0.024 0.000 2.133 32 Q HA -0.145 4.197 4.340 0.004 0.000 0.208 32 Q C 2.305 178.276 176.000 -0.048 0.000 0.991 32 Q CA 1.153 56.942 55.803 -0.022 0.000 0.867 32 Q CB -0.423 28.323 28.738 0.014 0.000 0.911 32 Q HN 0.283 nan 8.270 nan 0.000 0.417 33 L N 0.971 122.158 121.223 -0.059 0.000 1.951 33 L HA -0.253 4.089 4.340 0.004 0.000 0.222 33 L C 2.121 178.891 176.870 -0.166 0.000 1.078 33 L CA 1.906 56.678 54.840 -0.114 0.000 0.778 33 L CB -1.129 40.823 42.059 -0.178 0.000 0.893 33 L HN 0.366 nan 8.230 nan 0.000 0.436 34 L N -0.054 121.061 121.223 -0.181 0.000 1.971 34 L HA -0.311 4.031 4.340 0.004 0.000 0.215 34 L C 2.510 179.283 176.870 -0.162 0.000 1.072 34 L CA 2.070 56.788 54.840 -0.204 0.000 0.758 34 L CB -0.938 41.018 42.059 -0.173 0.000 0.889 34 L HN 0.532 nan 8.230 nan 0.000 0.433 35 N N -0.273 118.362 118.700 -0.108 0.000 2.205 35 N HA -0.164 4.578 4.740 0.004 0.000 0.186 35 N C 1.828 177.293 175.510 -0.074 0.000 1.015 35 N CA 1.691 54.697 53.050 -0.074 0.000 0.862 35 N CB 0.120 38.577 38.487 -0.050 0.000 0.986 35 N HN 0.218 nan 8.380 nan 0.000 0.429 36 S N 1.045 116.694 115.700 -0.086 0.000 2.344 36 S HA -0.105 4.368 4.470 0.004 0.000 0.217 36 S C 1.879 176.411 174.600 -0.114 0.000 1.033 36 S CA 0.760 58.911 58.200 -0.081 0.000 1.017 36 S CB -0.600 62.557 63.200 -0.072 0.000 0.941 36 S HN 0.283 nan 8.310 nan 0.000 0.430 37 L N 1.993 123.111 121.223 -0.175 0.000 2.012 37 L HA -0.263 4.079 4.340 0.004 0.000 0.236 37 L C 2.643 179.412 176.870 -0.169 0.000 1.099 37 L CA 2.258 56.945 54.840 -0.256 0.000 0.821 37 L CB -1.541 40.277 42.059 -0.401 0.000 0.918 37 L HN 0.584 nan 8.230 nan 0.000 0.445 38 C N -0.903 118.321 119.300 -0.127 0.000 2.299 38 C HA -0.356 4.107 4.460 0.004 0.000 0.274 38 C C 2.785 177.823 174.990 0.080 0.000 1.152 38 C CA 2.593 61.630 59.018 0.031 0.000 1.787 38 C CB -1.359 26.411 27.740 0.051 0.000 1.958 38 C HN 0.714 nan 8.230 nan 0.000 0.424 39 T N 0.616 115.180 114.554 0.016 0.000 2.848 39 T HA -0.176 4.177 4.350 0.004 0.000 0.269 39 T C 1.835 176.513 174.700 -0.036 0.000 1.081 39 T CA 1.760 63.848 62.100 -0.020 0.000 1.125 39 T CB -0.534 68.311 68.868 -0.039 0.000 0.848 39 T HN 0.797 nan 8.240 nan 0.000 0.503 40 A N 0.484 123.277 122.820 -0.046 0.000 1.929 40 A HA 0.018 4.340 4.320 0.004 0.000 0.216 40 A C 2.494 180.055 177.584 -0.037 0.000 1.176 40 A CA 1.064 53.064 52.037 -0.061 0.000 0.628 40 A CB -0.542 18.396 19.000 -0.104 0.000 0.816 40 A HN 0.407 nan 8.150 nan 0.000 0.444 41 V N -0.079 119.846 119.914 0.018 0.000 2.719 41 V HA -0.156 3.966 4.120 0.004 0.000 0.252 41 V C 2.237 178.320 176.094 -0.019 0.000 1.065 41 V CA 1.931 64.279 62.300 0.080 0.000 1.086 41 V CB -0.546 31.437 31.823 0.266 0.000 0.700 41 V HN 0.504 nan 8.190 nan 0.000 0.467 42 K N 0.686 121.068 120.400 -0.030 0.000 2.217 42 K HA 0.025 4.347 4.320 0.004 0.000 0.202 42 K C 1.969 178.477 176.600 -0.152 0.000 1.051 42 K CA 1.237 57.438 56.287 -0.144 0.000 0.952 42 K CB -0.210 32.173 32.500 -0.194 0.000 0.736 42 K HN 0.457 nan 8.250 nan 0.000 0.453 43 A N 0.413 123.162 122.820 -0.117 0.000 2.251 43 A HA 0.103 4.425 4.320 0.004 0.000 0.209 43 A C 1.615 179.121 177.584 -0.130 0.000 1.187 43 A CA 0.478 52.449 52.037 -0.111 0.000 0.823 43 A CB -0.226 18.726 19.000 -0.081 0.000 0.846 43 A HN 0.153 nan 8.150 nan 0.000 0.486 44 I N -1.894 118.564 120.570 -0.187 0.000 3.790 44 I HA -0.026 4.146 4.170 0.004 0.000 0.305 44 I C 2.474 178.358 176.117 -0.388 0.000 1.253 44 I CA 0.848 62.008 61.300 -0.233 0.000 1.355 44 I CB 0.156 38.043 38.000 -0.189 0.000 1.137 44 I HN 0.352 nan 8.210 nan 0.000 0.435 45 S N 0.627 116.039 115.700 -0.480 0.000 2.356 45 S HA -0.228 4.244 4.470 0.004 0.000 0.223 45 S C 2.311 176.774 174.600 -0.229 0.000 1.032 45 S CA 2.172 60.107 58.200 -0.441 0.000 1.005 45 S CB -0.309 62.697 63.200 -0.322 0.000 0.867 45 S HN 0.417 nan 8.310 nan 0.000 0.449 46 S N 0.782 116.373 115.700 -0.181 0.000 2.392 46 S HA -0.129 4.343 4.470 0.004 0.000 0.232 46 S C 1.868 176.408 174.600 -0.100 0.000 1.041 46 S CA 1.763 59.890 58.200 -0.122 0.000 1.026 46 S CB -0.745 62.389 63.200 -0.110 0.000 0.845 46 S HN 0.762 nan 8.310 nan 0.000 0.465 47 A N -0.150 122.606 122.820 -0.108 0.000 2.095 47 A HA 0.308 4.630 4.320 0.004 0.000 0.212 47 A C 2.199 179.747 177.584 -0.060 0.000 1.162 47 A CA 0.744 52.739 52.037 -0.070 0.000 0.753 47 A CB -0.368 18.596 19.000 -0.059 0.000 0.840 47 A HN 0.425 nan 8.150 nan 0.000 0.468 48 V N 0.148 120.001 119.914 -0.102 0.000 2.307 48 V HA -0.153 3.969 4.120 0.004 0.000 0.245 48 V C 1.854 177.933 176.094 -0.025 0.000 1.045 48 V CA 1.748 64.010 62.300 -0.062 0.000 1.024 48 V CB -0.589 31.164 31.823 -0.117 0.000 0.651 48 V HN 0.439 nan 8.190 nan 0.000 0.449 49 R N 0.092 120.567 120.500 -0.042 0.000 2.788 49 R HA 0.229 4.571 4.340 0.004 0.000 0.264 49 R C -0.180 176.108 176.300 -0.020 0.000 1.267 49 R CA -0.375 55.712 56.100 -0.021 0.000 1.213 49 R CB -0.840 29.444 30.300 -0.027 0.000 1.256 49 R HN 0.261 nan 8.270 nan 0.000 0.556 50 K N -0.339 120.052 120.400 -0.014 0.000 6.012 50 K HA -0.236 4.086 4.320 0.004 0.000 0.567 50 K C 0.572 177.163 176.600 -0.015 0.000 1.451 50 K CA 0.704 56.988 56.287 -0.004 0.000 1.465 50 K CB -1.439 31.062 32.500 0.001 0.000 1.828 50 K HN 0.339 nan 8.250 nan 0.000 0.335 51 A N 2.624 125.430 122.820 -0.023 0.000 2.213 51 A HA 0.177 4.499 4.320 0.004 0.000 0.192 51 A C 1.602 179.174 177.584 -0.021 0.000 1.296 51 A CA 1.287 53.303 52.037 -0.035 0.000 0.703 51 A CB -0.658 18.310 19.000 -0.053 0.000 0.941 51 A HN 0.949 nan 8.150 nan 0.000 0.517 52 G N -0.537 108.244 108.800 -0.030 0.000 3.639 52 G HA2 0.343 4.305 3.960 0.004 0.000 0.279 52 G HA3 0.343 4.305 3.960 0.004 0.000 0.279 52 G C 0.843 175.784 174.900 0.069 0.000 1.312 52 G CA 0.276 45.375 45.100 -0.002 0.000 1.355 52 G HN 0.637 nan 8.290 nan 0.000 0.595 53 I N 0.195 120.804 120.570 0.064 0.000 2.358 53 I HA -0.368 3.805 4.170 0.004 0.000 0.257 53 I C 2.668 178.898 176.117 0.188 0.000 1.123 53 I CA 1.587 62.961 61.300 0.123 0.000 1.393 53 I CB 0.170 38.202 38.000 0.054 0.000 1.073 53 I HN 0.345 nan 8.210 nan 0.000 0.437 54 A N 0.449 123.357 122.820 0.146 0.000 1.903 54 A HA -0.308 4.014 4.320 0.004 0.000 0.219 54 A C 2.111 179.823 177.584 0.214 0.000 1.191 54 A CA 2.185 54.317 52.037 0.158 0.000 0.638 54 A CB -1.286 17.796 19.000 0.137 0.000 0.823 54 A HN 0.688 nan 8.150 nan 0.000 0.451 55 H N -0.104 119.005 119.070 0.066 0.000 2.293 55 H HA -0.087 4.471 4.556 0.003 0.000 0.300 55 H C 1.901 177.268 175.328 0.065 0.000 1.082 55 H CA 1.491 57.570 56.048 0.053 0.000 1.308 55 H CB -0.335 29.445 29.762 0.030 0.000 1.375 55 H HN 0.606 nan 8.280 nan 0.000 0.495 56 L N -1.779 119.576 121.223 0.220 0.000 2.737 56 L HA 0.003 4.345 4.340 0.004 0.000 0.246 56 L C 0.502 177.395 176.870 0.038 0.000 1.153 56 L CA 0.814 55.718 54.840 0.107 0.000 0.920 56 L CB -0.341 41.763 42.059 0.075 0.000 1.090 56 L HN 0.120 nan 8.230 nan 0.000 0.430 57 Y N 0.693 121.016 120.300 0.038 0.000 2.626 57 Y HA 0.426 4.979 4.550 0.005 0.000 0.248 57 Y C 1.455 177.358 175.900 0.005 0.000 1.147 57 Y CA -0.008 58.104 58.100 0.019 0.000 1.219 57 Y CB 1.334 39.806 38.460 0.019 0.000 1.279 57 Y HN 0.274 nan 8.280 nan 0.000 0.541 58 G N 1.263 110.119 108.800 0.093 0.000 2.167 58 G HA2 -0.258 3.704 3.960 0.004 0.000 0.194 58 G HA3 -0.258 3.704 3.960 0.004 0.000 0.194 58 G C 0.363 175.268 174.900 0.009 0.000 1.027 58 G CA 0.170 45.292 45.100 0.036 0.000 0.717 58 G HN 0.420 nan 8.290 nan 0.000 0.501 59 I N -0.562 119.994 120.570 -0.023 0.000 3.864 59 I HA 0.561 4.733 4.170 0.004 0.000 0.326 59 I C 1.385 177.409 176.117 -0.156 0.000 1.444 59 I CA 0.967 62.222 61.300 -0.075 0.000 1.195 59 I CB -0.090 37.866 38.000 -0.074 0.000 1.124 59 I HN 0.511 nan 8.210 nan 0.000 0.407 60 A N -0.853 121.890 122.820 -0.128 0.000 2.604 60 A HA 0.566 4.888 4.320 0.004 0.000 0.157 60 A C 0.833 178.379 177.584 -0.065 0.000 1.680 60 A CA 0.511 52.470 52.037 -0.129 0.000 1.227 60 A CB 0.092 18.961 19.000 -0.220 0.000 1.493 60 A HN 0.479 nan 8.150 nan 0.000 0.453 61 G N -0.017 108.756 108.800 -0.044 0.000 1.695 61 G HA2 0.298 4.260 3.960 0.004 0.000 0.089 61 G HA3 0.298 4.260 3.960 0.004 0.000 0.089 61 G C 0.600 175.491 174.900 -0.016 0.000 1.061 61 G CA 0.609 45.695 45.100 -0.024 0.000 1.207 61 G HN 1.692 nan 8.290 nan 0.000 0.389 73 L N 1.533 122.773 121.223 0.028 0.000 2.354 73 L HA 0.225 4.567 4.340 0.004 0.000 0.212 73 L C 1.285 178.179 176.870 0.040 0.000 1.091 73 L CA 1.550 56.409 54.840 0.032 0.000 0.828 73 L CB 0.177 42.258 42.059 0.038 0.000 0.973 73 L HN 0.170 nan 8.230 nan 0.000 0.461 74 D N -1.247 119.177 120.400 0.040 0.000 2.378 74 D HA -0.049 4.593 4.640 0.004 0.000 0.227 74 D C 1.890 178.216 176.300 0.044 0.000 1.012 74 D CA 0.444 54.471 54.000 0.045 0.000 0.905 74 D CB 0.656 41.477 40.800 0.036 0.000 0.895 74 D HN 0.163 nan 8.370 nan 0.000 0.532 75 V N -0.067 119.869 119.914 0.037 0.000 2.599 75 V HA -0.073 4.049 4.120 0.004 0.000 0.237 75 V C 2.282 178.397 176.094 0.035 0.000 1.081 75 V CA 0.271 62.592 62.300 0.034 0.000 1.107 75 V CB -0.104 31.734 31.823 0.024 0.000 0.808 75 V HN 0.094 nan 8.190 nan 0.000 0.486 76 L N 0.839 122.077 121.223 0.025 0.000 1.978 76 L HA -0.240 4.102 4.340 0.004 0.000 0.218 76 L C 2.550 179.433 176.870 0.021 0.000 1.075 76 L CA 2.643 57.491 54.840 0.015 0.000 0.767 76 L CB -0.706 41.354 42.059 0.002 0.000 0.890 76 L HN 0.390 nan 8.230 nan 0.000 0.434 77 S N -0.597 115.123 115.700 0.033 0.000 2.448 77 S HA -0.273 4.199 4.470 0.004 0.000 0.247 77 S C 1.665 176.301 174.600 0.060 0.000 1.033 77 S CA 1.803 60.034 58.200 0.052 0.000 1.003 77 S CB -0.746 62.508 63.200 0.089 0.000 0.786 77 S HN 0.651 nan 8.310 nan 0.000 0.495 78 N N 0.679 119.423 118.700 0.073 0.000 2.607 78 N HA 0.049 4.791 4.740 0.004 0.000 0.207 78 N C 1.001 176.551 175.510 0.067 0.000 1.040 78 N CA 0.522 53.638 53.050 0.110 0.000 0.947 78 N CB -0.276 38.290 38.487 0.133 0.000 1.293 78 N HN -0.026 nan 8.380 nan 0.000 0.446 79 D N -0.196 120.233 120.400 0.049 0.000 2.362 79 D HA -0.100 4.542 4.640 0.004 0.000 0.215 79 D C 1.417 177.726 176.300 0.014 0.000 0.978 79 D CA 0.746 54.766 54.000 0.033 0.000 0.921 79 D CB 0.146 40.959 40.800 0.023 0.000 0.895 79 D HN 0.332 nan 8.370 nan 0.000 0.494 80 L N -1.390 119.834 121.223 0.002 0.000 2.379 80 L HA -0.002 4.340 4.340 0.004 0.000 0.190 80 L C 2.296 179.137 176.870 -0.049 0.000 1.111 80 L CA 0.111 54.937 54.840 -0.023 0.000 0.820 80 L CB -0.481 41.559 42.059 -0.032 0.000 1.046 80 L HN -0.094 nan 8.230 nan 0.000 0.485 81 V N -0.033 119.831 119.914 -0.084 0.000 2.231 81 V HA -0.380 3.742 4.120 0.004 0.000 0.248 81 V C 2.481 178.494 176.094 -0.135 0.000 1.054 81 V CA 2.184 64.373 62.300 -0.184 0.000 1.015 81 V CB -0.588 31.002 31.823 -0.388 0.000 0.638 81 V HN 0.412 nan 8.190 nan 0.000 0.444 82 M N 1.196 120.769 119.600 -0.044 0.000 2.204 82 M HA -0.306 4.177 4.480 0.004 0.000 0.255 82 M C 1.941 178.255 176.300 0.023 0.000 1.073 82 M CA 2.791 58.126 55.300 0.057 0.000 1.084 82 M CB -1.074 31.595 32.600 0.115 0.000 1.289 82 M HN 0.484 nan 8.290 nan 0.000 0.419 83 N N -0.955 117.752 118.700 0.012 0.000 2.084 83 N HA -0.152 4.591 4.740 0.004 0.000 0.190 83 N C 1.565 177.075 175.510 0.000 0.000 1.030 83 N CA 1.841 54.898 53.050 0.012 0.000 0.849 83 N CB -0.160 38.332 38.487 0.008 0.000 1.012 83 N HN 0.323 nan 8.380 nan 0.000 0.423 84 M N -0.148 119.434 119.600 -0.030 0.000 2.255 84 M HA -0.143 4.339 4.480 0.004 0.000 0.259 84 M C 1.545 177.827 176.300 -0.030 0.000 1.071 84 M CA 1.214 56.489 55.300 -0.042 0.000 1.074 84 M CB -0.716 31.836 32.600 -0.081 0.000 1.384 84 M HN 0.315 nan 8.290 nan 0.000 0.415 85 L N -1.590 119.617 121.223 -0.027 0.000 2.349 85 L HA -0.066 4.276 4.340 0.004 0.000 0.200 85 L C 2.272 179.165 176.870 0.038 0.000 1.064 85 L CA 0.256 55.093 54.840 -0.004 0.000 0.821 85 L CB -0.416 41.629 42.059 -0.024 0.000 1.027 85 L HN 0.116 nan 8.230 nan 0.000 0.476 86 K N 0.267 120.691 120.400 0.040 0.000 2.059 86 K HA -0.173 4.149 4.320 0.004 0.000 0.212 86 K C 2.067 178.707 176.600 0.066 0.000 1.050 86 K CA 1.948 58.259 56.287 0.040 0.000 0.927 86 K CB -0.273 32.251 32.500 0.040 0.000 0.714 86 K HN 0.130 nan 8.250 nan 0.000 0.447 87 S N 0.567 116.319 115.700 0.087 0.000 2.489 87 S HA -0.072 4.401 4.470 0.004 0.000 0.228 87 S C 2.006 176.723 174.600 0.195 0.000 0.995 87 S CA 0.945 59.234 58.200 0.148 0.000 0.934 87 S CB -0.041 63.209 63.200 0.084 0.000 0.771 87 S HN 0.436 nan 8.310 nan 0.000 0.522 88 S N 1.079 116.857 115.700 0.130 0.000 2.370 88 S HA -0.122 4.351 4.470 0.004 0.000 0.226 88 S C 0.913 175.677 174.600 0.274 0.000 1.033 88 S CA 1.211 59.483 58.200 0.121 0.000 1.011 88 S CB -0.551 62.684 63.200 0.057 0.000 0.852 88 S HN 0.434 nan 8.310 nan 0.000 0.457 89 F N -0.825 119.130 119.950 0.008 0.000 2.271 89 F HA -0.148 4.381 4.527 0.003 0.000 0.353 89 F C 0.926 176.745 175.800 0.033 0.000 0.587 89 F CA 0.329 58.339 58.000 0.016 0.000 1.803 89 F CB -1.334 37.671 39.000 0.009 0.000 2.380 89 F HN 0.417 nan 8.300 nan 0.000 0.271 90 A N 0.266 123.179 122.820 0.156 0.000 2.631 90 A HA 0.645 4.967 4.320 0.004 0.000 0.294 90 A C 0.596 178.268 177.584 0.147 0.000 1.156 90 A CA 0.655 52.786 52.037 0.156 0.000 0.963 90 A CB -0.059 19.058 19.000 0.194 0.000 1.202 90 A HN 0.429 nan 8.150 nan 0.000 0.523 91 T N -4.181 110.417 114.554 0.074 0.000 2.906 91 T HA 0.518 4.870 4.350 0.004 0.000 0.295 91 T C 0.625 175.339 174.700 0.022 0.000 1.075 91 T CA 0.005 62.149 62.100 0.074 0.000 1.005 91 T CB 1.439 70.353 68.868 0.076 0.000 1.136 91 T HN 0.706 nan 8.240 nan 0.000 0.498 92 C N -0.034 119.289 119.300 0.039 0.000 2.638 92 C HA 0.655 5.117 4.460 0.004 0.000 0.470 92 C C 0.068 175.075 174.990 0.028 0.000 1.382 92 C CA -0.298 58.727 59.018 0.013 0.000 2.604 92 C CB -0.374 27.367 27.740 0.003 0.000 2.937 92 C HN 0.658 nan 8.230 nan 0.000 0.556 93 V N 2.887 122.834 119.914 0.055 0.000 2.409 93 V HA 0.523 4.646 4.120 0.004 0.000 0.290 93 V C -0.947 175.207 176.094 0.100 0.000 1.017 93 V CA -0.015 62.321 62.300 0.060 0.000 0.841 93 V CB 1.437 33.286 31.823 0.042 0.000 1.003 93 V HN 0.437 nan 8.190 nan 0.000 0.426 94 L N 5.867 127.155 121.223 0.108 0.000 2.305 94 L HA 0.677 5.020 4.340 0.004 0.000 0.284 94 L C -0.167 176.767 176.870 0.107 0.000 1.013 94 L CA -0.609 54.332 54.840 0.168 0.000 0.819 94 L CB 1.849 44.040 42.059 0.219 0.000 1.227 94 L HN 0.362 nan 8.230 nan 0.000 0.417 95 V N 1.540 121.494 119.914 0.066 0.000 3.336 95 V HA 0.739 4.862 4.120 0.004 0.000 0.314 95 V C 0.121 175.972 176.094 -0.406 0.000 1.088 95 V CA -0.531 61.734 62.300 -0.058 0.000 1.033 95 V CB 1.812 33.656 31.823 0.034 0.000 1.181 95 V HN 0.806 nan 8.190 nan 0.000 0.449 96 S N -0.826 114.613 115.700 -0.436 0.000 2.678 96 S HA 0.140 4.612 4.470 0.004 0.000 0.290 96 S C -0.185 174.088 174.600 -0.545 0.000 1.047 96 S CA -0.514 57.158 58.200 -0.880 0.000 0.851 96 S CB 1.334 64.017 63.200 -0.861 0.000 1.058 96 S HN 0.907 nan 8.310 nan 0.000 0.451 97 E N 1.305 120.974 120.200 -0.885 0.000 2.382 97 E HA 0.025 4.378 4.350 0.004 0.000 0.190 97 E C 0.333 176.785 176.600 -0.248 0.000 1.125 97 E CA 0.385 56.486 56.400 -0.499 0.000 0.929 97 E CB 0.163 29.588 29.700 -0.457 0.000 1.053 97 E HN 0.468 nan 8.360 nan 0.000 0.475 98 E N 0.350 120.432 120.200 -0.197 0.000 2.447 98 E HA 0.064 4.416 4.350 0.004 0.000 0.204 98 E C -0.510 176.063 176.600 -0.046 0.000 0.977 98 E CA 0.309 56.655 56.400 -0.090 0.000 0.950 98 E CB 0.679 30.358 29.700 -0.034 0.000 0.975 98 E HN 0.230 nan 8.360 nan 0.000 0.496 99 D N 0.874 121.269 120.400 -0.009 0.000 2.686 99 D HA 0.100 4.742 4.640 0.004 0.000 0.249 99 D C 0.680 177.069 176.300 0.148 0.000 1.260 99 D CA -0.354 53.674 54.000 0.045 0.000 0.910 99 D CB 2.451 43.290 40.800 0.066 0.000 1.323 99 D HN -0.217 nan 8.370 nan 0.000 0.561 100 K N 0.887 121.314 120.400 0.045 0.000 2.107 100 K HA -0.189 4.133 4.320 0.004 0.000 0.211 100 K C 0.251 176.967 176.600 0.194 0.000 1.049 100 K CA 1.418 57.741 56.287 0.059 0.000 0.927 100 K CB 0.166 32.561 32.500 -0.176 0.000 0.714 100 K HN 0.458 nan 8.250 nan 0.000 0.452 101 H N -1.680 117.474 119.070 0.140 0.000 2.570 101 H HA 0.427 4.986 4.556 0.004 0.000 0.342 101 H C -0.619 174.735 175.328 0.044 0.000 1.245 101 H CA -0.584 55.508 56.048 0.074 0.000 1.318 101 H CB 1.372 31.160 29.762 0.044 0.000 1.694 101 H HN 0.208 nan 8.280 nan 0.000 0.592 102 A N 1.070 123.975 122.820 0.143 0.000 2.316 102 A HA 0.408 4.730 4.320 0.004 0.000 0.284 102 A C -0.211 177.406 177.584 0.055 0.000 1.115 102 A CA -0.331 51.740 52.037 0.057 0.000 0.812 102 A CB 0.070 19.075 19.000 0.008 0.000 1.064 102 A HN 0.452 nan 8.150 nan 0.000 0.489 103 I N 2.100 122.701 120.570 0.052 0.000 2.353 103 I HA 0.305 4.477 4.170 0.004 0.000 0.293 103 I C -0.618 175.523 176.117 0.040 0.000 0.992 103 I CA -0.337 60.994 61.300 0.052 0.000 1.268 103 I CB 1.070 39.112 38.000 0.069 0.000 1.387 103 I HN 0.395 nan 8.210 nan 0.000 0.478 104 I N 8.411 128.996 120.570 0.025 0.000 2.354 104 I HA 0.243 4.415 4.170 0.004 0.000 0.286 104 I C 0.251 176.372 176.117 0.008 0.000 1.007 104 I CA -0.591 60.717 61.300 0.013 0.000 1.167 104 I CB 1.264 39.263 38.000 -0.002 0.000 1.320 104 I HN 0.166 nan 8.210 nan 0.000 0.458 105 V N 6.786 126.704 119.914 0.006 0.000 3.388 105 V HA -0.154 3.968 4.120 0.004 0.000 0.301 105 V C 0.847 176.923 176.094 -0.031 0.000 1.160 105 V CA 0.169 62.462 62.300 -0.011 0.000 1.277 105 V CB 0.108 31.917 31.823 -0.024 0.000 1.018 105 V HN 0.688 nan 8.190 nan 0.000 0.504 106 E N 3.426 123.597 120.200 -0.049 0.000 2.242 106 E HA 0.252 4.604 4.350 0.004 0.000 0.275 106 E C -1.827 174.722 176.600 -0.085 0.000 1.002 106 E CA -1.621 54.747 56.400 -0.053 0.000 0.841 106 E CB 1.035 30.711 29.700 -0.040 0.000 1.109 106 E HN 0.390 nan 8.360 nan 0.000 0.394 107 P HA -0.293 nan 4.420 nan 0.000 0.222 107 P C 0.376 177.610 177.300 -0.110 0.000 1.155 107 P CA 1.633 64.690 63.100 -0.072 0.000 0.890 107 P CB 0.257 31.930 31.700 -0.045 0.000 0.790 108 E N -0.918 119.211 120.200 -0.119 0.000 2.076 108 E HA -0.057 4.295 4.350 0.004 0.000 0.190 108 E C 1.316 177.647 176.600 -0.447 0.000 0.979 108 E CA 0.976 57.275 56.400 -0.168 0.000 0.807 108 E CB -0.576 29.085 29.700 -0.063 0.000 0.761 108 E HN 0.256 nan 8.360 nan 0.000 0.454 109 K N 1.079 121.225 120.400 -0.424 0.000 2.589 109 K HA 0.124 4.446 4.320 0.004 0.000 0.204 109 K C -0.028 176.304 176.600 -0.447 0.000 1.029 109 K CA -0.021 55.897 56.287 -0.615 0.000 1.177 109 K CB 0.108 32.463 32.500 -0.241 0.000 0.902 109 K HN 0.013 nan 8.250 nan 0.000 0.501 110 R N 0.100 120.379 120.500 -0.368 0.000 2.528 110 R HA 0.438 4.780 4.340 0.004 0.000 0.271 110 R C 0.316 176.520 176.300 -0.160 0.000 1.056 110 R CA -0.440 55.540 56.100 -0.200 0.000 1.117 110 R CB 1.304 31.524 30.300 -0.134 0.000 1.085 110 R HN 0.120 nan 8.270 nan 0.000 0.530 111 G N -0.140 108.619 108.800 -0.069 0.000 2.698 111 G HA2 0.181 4.144 3.960 0.004 0.000 0.293 111 G HA3 0.181 4.144 3.960 0.004 0.000 0.293 111 G C -0.563 174.315 174.900 -0.036 0.000 1.437 111 G CA -0.864 44.224 45.100 -0.020 0.000 0.852 111 G HN 0.618 nan 8.290 nan 0.000 0.499 112 K N -0.372 119.962 120.400 -0.111 0.000 2.591 112 K HA 0.199 4.521 4.320 0.004 0.000 0.197 112 K C -0.643 175.762 176.600 -0.325 0.000 1.026 112 K CA 0.208 56.366 56.287 -0.215 0.000 1.127 112 K CB -0.169 32.161 32.500 -0.283 0.000 0.871 112 K HN 0.317 nan 8.250 nan 0.000 0.507 113 Y N -0.200 120.115 120.300 0.025 0.000 2.602 113 Y HA 0.504 5.057 4.550 0.004 0.000 0.330 113 Y C -0.070 175.865 175.900 0.058 0.000 1.114 113 Y CA -1.369 56.756 58.100 0.043 0.000 1.182 113 Y CB 1.964 40.444 38.460 0.034 0.000 1.305 113 Y HN -0.276 nan 8.280 nan 0.000 0.502 114 V N 1.707 121.806 119.914 0.309 0.000 2.789 114 V HA 0.656 4.778 4.120 0.004 0.000 0.311 114 V C -1.215 175.032 176.094 0.255 0.000 1.073 114 V CA -0.916 61.523 62.300 0.231 0.000 0.921 114 V CB 2.170 34.116 31.823 0.204 0.000 1.009 114 V HN 0.461 nan 8.190 nan 0.000 0.426 115 V N 2.451 122.511 119.914 0.244 0.000 2.638 115 V HA 0.561 4.683 4.120 0.004 0.000 0.306 115 V C -0.430 175.885 176.094 0.367 0.000 1.052 115 V CA -0.430 62.045 62.300 0.293 0.000 0.885 115 V CB 1.930 33.902 31.823 0.248 0.000 0.999 115 V HN 1.023 nan 8.190 nan 0.000 0.424 116 C N 4.126 123.673 119.300 0.413 0.000 2.630 116 C HA 1.050 5.512 4.460 0.004 0.000 0.346 116 C C -0.481 174.802 174.990 0.489 0.000 1.245 116 C CA -0.863 58.372 59.018 0.362 0.000 1.804 116 C CB 1.189 29.182 27.740 0.422 0.000 2.279 116 C HN 1.031 nan 8.230 nan 0.000 0.498 117 F N -0.871 119.235 119.950 0.260 0.000 2.940 117 F HA 0.413 4.942 4.527 0.003 0.000 0.334 117 F C -1.982 173.783 175.800 -0.058 0.000 1.129 117 F CA -0.743 57.364 58.000 0.179 0.000 0.893 117 F CB 0.385 39.485 39.000 0.166 0.000 1.363 117 F HN 0.423 nan 8.300 nan 0.000 0.452 118 D N 3.239 123.798 120.400 0.265 0.000 2.440 118 D HA 0.415 5.057 4.640 0.004 0.000 0.239 118 D C -1.807 174.676 176.300 0.306 0.000 1.084 118 D CA -2.456 51.590 54.000 0.077 0.000 0.843 118 D CB 2.413 43.274 40.800 0.102 0.000 1.097 118 D HN 0.366 nan 8.370 nan 0.000 0.531 119 P HA -0.053 nan 4.420 nan 0.000 0.221 119 P C 0.326 177.738 177.300 0.186 0.000 1.145 119 P CA 0.407 63.688 63.100 0.302 0.000 0.795 119 P CB 0.585 32.460 31.700 0.292 0.000 0.775 120 L N -0.436 120.867 121.223 0.133 0.000 2.868 120 L HA 0.398 4.740 4.340 0.004 0.000 0.235 120 L C -1.665 175.238 176.870 0.056 0.000 0.993 120 L CA -0.903 53.999 54.840 0.105 0.000 1.070 120 L CB 0.101 42.236 42.059 0.127 0.000 1.371 120 L HN -0.324 nan 8.230 nan 0.000 0.554 121 D N 2.725 123.137 120.400 0.020 0.000 2.345 121 D HA 0.618 5.261 4.640 0.004 0.000 0.247 121 D C 1.280 177.568 176.300 -0.019 0.000 1.108 121 D CA 1.501 55.500 54.000 -0.002 0.000 0.894 121 D CB 1.334 42.115 40.800 -0.032 0.000 1.203 121 D HN 1.022 nan 8.370 nan 0.000 0.430 122 G N 1.913 110.709 108.800 -0.006 0.000 2.201 122 G HA2 -0.312 3.651 3.960 0.004 0.000 0.212 122 G HA3 -0.312 3.651 3.960 0.004 0.000 0.212 122 G C 1.221 176.134 174.900 0.022 0.000 0.994 122 G CA 0.418 45.514 45.100 -0.006 0.000 0.644 122 G HN 0.613 nan 8.290 nan 0.000 0.508 123 S N 0.972 116.691 115.700 0.032 0.000 1.933 123 S HA -0.340 4.132 4.470 0.004 0.000 0.528 123 S C 2.691 177.316 174.600 0.041 0.000 0.921 123 S CA 3.960 62.185 58.200 0.042 0.000 3.303 123 S CB -0.963 62.261 63.200 0.039 0.000 2.305 123 S HN 1.894 nan 8.310 nan 0.000 0.544 124 S N 1.532 117.256 115.700 0.040 0.000 2.441 124 S HA -0.161 4.312 4.470 0.004 0.000 0.242 124 S C 1.046 175.670 174.600 0.041 0.000 1.018 124 S CA 1.754 59.978 58.200 0.040 0.000 0.988 124 S CB -0.754 62.471 63.200 0.041 0.000 0.778 124 S HN 0.583 nan 8.310 nan 0.000 0.498 125 N N 0.803 119.527 118.700 0.041 0.000 2.501 125 N HA 0.310 5.052 4.740 0.004 0.000 0.195 125 N C 1.037 176.568 175.510 0.035 0.000 1.213 125 N CA 0.198 53.272 53.050 0.040 0.000 0.864 125 N CB -0.157 38.353 38.487 0.038 0.000 0.999 125 N HN 0.552 nan 8.380 nan 0.000 0.454 126 I N -0.739 119.854 120.570 0.038 0.000 3.603 126 I HA -0.040 4.132 4.170 0.004 0.000 0.297 126 I C 0.777 176.917 176.117 0.038 0.000 1.269 126 I CA 0.465 61.789 61.300 0.040 0.000 1.361 126 I CB 0.246 38.275 38.000 0.048 0.000 1.063 126 I HN -0.030 nan 8.210 nan 0.000 0.448 127 D N 0.977 121.400 120.400 0.038 0.000 2.158 127 D HA -0.208 4.435 4.640 0.004 0.000 0.197 127 D C 1.831 178.151 176.300 0.033 0.000 0.995 127 D CA 1.548 55.570 54.000 0.038 0.000 0.846 127 D CB -0.183 40.640 40.800 0.037 0.000 0.941 127 D HN 0.572 nan 8.370 nan 0.000 0.456 128 C N -0.091 119.228 119.300 0.032 0.000 2.377 128 C HA 0.408 4.870 4.460 0.004 0.000 0.341 128 C C 1.392 176.398 174.990 0.026 0.000 1.304 128 C CA -0.762 58.273 59.018 0.028 0.000 1.690 128 C CB -1.867 25.890 27.740 0.029 0.000 1.808 128 C HN 0.338 nan 8.230 nan 0.000 0.592 129 L N -0.956 120.284 121.223 0.028 0.000 3.991 129 L HA -0.189 4.153 4.340 0.004 0.000 0.437 129 L C 0.732 177.620 176.870 0.029 0.000 1.138 129 L CA 0.169 55.027 54.840 0.029 0.000 0.964 129 L CB -1.744 40.329 42.059 0.024 0.000 1.867 129 L HN 0.534 nan 8.230 nan 0.000 1.028 130 V N 0.933 120.863 119.914 0.026 0.000 2.614 130 V HA 0.164 4.286 4.120 0.004 0.000 0.291 130 V C 1.124 177.229 176.094 0.018 0.000 1.049 130 V CA 0.156 62.468 62.300 0.019 0.000 1.038 130 V CB 1.720 33.552 31.823 0.014 0.000 0.980 130 V HN 0.405 nan 8.190 nan 0.000 0.481 131 S N 5.703 121.410 115.700 0.012 0.000 2.642 131 S HA 0.193 4.666 4.470 0.004 0.000 0.308 131 S C -0.185 174.405 174.600 -0.017 0.000 1.255 131 S CA -0.241 57.964 58.200 0.009 0.000 1.057 131 S CB 0.165 63.355 63.200 -0.017 0.000 0.785 131 S HN 0.867 nan 8.310 nan 0.000 0.500 132 V N -0.029 119.886 119.914 0.003 0.000 3.155 132 V HA 1.079 5.201 4.120 0.004 0.000 0.313 132 V C 0.334 176.312 176.094 -0.194 0.000 1.162 132 V CA -0.665 61.611 62.300 -0.040 0.000 1.048 132 V CB 1.834 33.693 31.823 0.061 0.000 1.092 132 V HN 1.134 nan 8.190 nan 0.000 0.447 133 G N -0.835 107.797 108.800 -0.280 0.000 2.616 133 G HA2 0.534 4.496 3.960 0.004 0.000 0.294 133 G HA3 0.534 4.496 3.960 0.004 0.000 0.294 133 G C -1.041 173.668 174.900 -0.320 0.000 1.489 133 G CA -0.507 44.215 45.100 -0.631 0.000 0.836 133 G HN 0.708 nan 8.290 nan 0.000 0.527 134 T N 1.689 116.058 114.554 -0.308 0.000 2.814 134 T HA 0.483 4.835 4.350 0.004 0.000 0.297 134 T C 0.492 175.281 174.700 0.149 0.000 0.956 134 T CA 0.357 62.491 62.100 0.056 0.000 1.123 134 T CB 0.256 69.248 68.868 0.206 0.000 0.902 134 T HN 0.337 nan 8.240 nan 0.000 0.528 135 I N 4.316 124.999 120.570 0.188 0.000 2.562 135 I HA 0.733 4.905 4.170 0.004 0.000 0.301 135 I C -0.638 175.662 176.117 0.305 0.000 1.003 135 I CA -1.153 60.243 61.300 0.161 0.000 1.127 135 I CB 1.748 39.790 38.000 0.070 0.000 1.304 135 I HN 0.641 nan 8.210 nan 0.000 0.446 136 F N 1.797 121.837 119.950 0.151 0.000 2.703 136 F HA 0.800 5.329 4.527 0.003 0.000 0.308 136 F C -0.806 175.006 175.800 0.021 0.000 1.126 136 F CA -0.994 57.092 58.000 0.143 0.000 0.959 136 F CB 1.271 40.306 39.000 0.058 0.000 1.297 136 F HN 0.401 nan 8.300 nan 0.000 0.441 137 G N 2.366 111.319 108.800 0.255 0.000 2.644 137 G HA2 0.608 4.570 3.960 0.004 0.000 0.300 137 G HA3 0.608 4.570 3.960 0.004 0.000 0.300 137 G C -1.359 173.508 174.900 -0.055 0.000 1.395 137 G CA -0.749 44.287 45.100 -0.106 0.000 0.964 137 G HN 0.793 nan 8.290 nan 0.000 0.511 138 I N 3.498 123.977 120.570 -0.153 0.000 2.317 138 I HA 0.231 4.404 4.170 0.004 0.000 0.286 138 I C -0.327 175.731 176.117 -0.097 0.000 1.119 138 I CA -0.518 60.737 61.300 -0.075 0.000 1.228 138 I CB -0.227 37.699 38.000 -0.123 0.000 1.476 138 I HN 0.361 nan 8.210 nan 0.000 0.514 139 Y N 3.491 123.839 120.300 0.081 0.000 2.344 139 Y HA 0.473 5.025 4.550 0.004 0.000 0.330 139 Y C 0.799 176.812 175.900 0.189 0.000 1.330 139 Y CA -0.518 57.636 58.100 0.090 0.000 1.479 139 Y CB 0.577 39.078 38.460 0.067 0.000 1.428 139 Y HN 0.430 nan 8.280 nan 0.000 0.544 140 R N 1.079 121.790 120.500 0.352 0.000 2.711 140 R HA 0.380 4.723 4.340 0.004 0.000 0.284 140 R C -1.029 175.341 176.300 0.117 0.000 0.968 140 R CA -0.938 55.310 56.100 0.247 0.000 0.924 140 R CB 1.298 31.709 30.300 0.185 0.000 1.162 140 R HN 0.618 nan 8.270 nan 0.000 0.465 141 K N 2.102 122.525 120.400 0.038 0.000 2.258 141 K HA 0.070 4.392 4.320 0.004 0.000 0.264 141 K C -0.289 176.303 176.600 -0.013 0.000 1.007 141 K CA -0.220 56.070 56.287 0.005 0.000 0.941 141 K CB 0.892 33.379 32.500 -0.021 0.000 0.966 141 K HN 0.551 nan 8.250 nan 0.000 0.480 142 K N 0.199 120.591 120.400 -0.013 0.000 2.387 142 K HA 0.075 4.398 4.320 0.004 0.000 0.197 142 K C 0.297 176.886 176.600 -0.019 0.000 1.127 142 K CA 0.324 56.603 56.287 -0.014 0.000 0.950 142 K CB 0.591 33.086 32.500 -0.008 0.000 1.017 142 K HN 0.685 nan 8.250 nan 0.000 0.519 143 S N -1.452 114.235 115.700 -0.022 0.000 2.751 143 S HA 0.278 4.750 4.470 0.004 0.000 0.310 143 S C 0.995 175.580 174.600 -0.025 0.000 1.128 143 S CA -0.111 58.076 58.200 -0.022 0.000 0.931 143 S CB 1.203 64.391 63.200 -0.019 0.000 1.177 143 S HN 0.141 nan 8.310 nan 0.000 0.530 144 T N -2.161 112.380 114.554 -0.023 0.000 3.081 144 T HA 0.182 4.534 4.350 0.004 0.000 0.255 144 T C 0.003 174.690 174.700 -0.022 0.000 1.113 144 T CA 0.150 62.236 62.100 -0.023 0.000 1.082 144 T CB -0.769 68.087 68.868 -0.020 0.000 0.939 144 T HN 0.546 nan 8.240 nan 0.000 0.506 145 D N 2.296 122.684 120.400 -0.021 0.000 2.419 145 D HA 0.238 4.880 4.640 0.004 0.000 0.236 145 D C 0.278 176.565 176.300 -0.022 0.000 1.165 145 D CA 0.121 54.109 54.000 -0.020 0.000 0.882 145 D CB 0.386 41.175 40.800 -0.020 0.000 1.201 145 D HN 0.349 nan 8.370 nan 0.000 0.443 146 E N 1.555 121.742 120.200 -0.022 0.000 2.452 146 E HA 0.078 4.430 4.350 0.004 0.000 0.261 146 E C -2.114 174.473 176.600 -0.023 0.000 0.987 146 E CA -1.117 55.269 56.400 -0.023 0.000 0.926 146 E CB 0.468 30.154 29.700 -0.023 0.000 0.934 146 E HN 0.169 nan 8.360 nan 0.000 0.452 147 P HA 0.035 nan 4.420 nan 0.000 0.269 147 P C -1.155 176.134 177.300 -0.019 0.000 1.215 147 P CA -0.104 62.985 63.100 -0.018 0.000 0.780 147 P CB 0.988 32.679 31.700 -0.015 0.000 0.898 148 S N -0.865 114.824 115.700 -0.018 0.000 2.615 148 S HA 0.147 4.619 4.470 0.004 0.000 0.268 148 S C 0.898 175.484 174.600 -0.024 0.000 1.146 148 S CA -0.764 57.422 58.200 -0.023 0.000 0.818 148 S CB 1.019 64.201 63.200 -0.031 0.000 1.111 148 S HN 0.447 nan 8.310 nan 0.000 0.465 149 E N 0.610 120.791 120.200 -0.031 0.000 2.253 149 E HA -0.256 4.096 4.350 0.004 0.000 0.202 149 E C 1.497 178.072 176.600 -0.042 0.000 1.014 149 E CA 1.640 58.018 56.400 -0.035 0.000 0.823 149 E CB -0.116 29.556 29.700 -0.047 0.000 0.736 149 E HN 0.502 nan 8.360 nan 0.000 0.478 150 K N 0.759 121.134 120.400 -0.041 0.000 2.148 150 K HA -0.131 4.191 4.320 0.004 0.000 0.204 150 K C 1.557 178.128 176.600 -0.049 0.000 1.050 150 K CA 1.445 57.705 56.287 -0.045 0.000 0.942 150 K CB -0.041 32.436 32.500 -0.038 0.000 0.724 150 K HN 0.190 nan 8.250 nan 0.000 0.446 151 D N -0.169 120.209 120.400 -0.037 0.000 2.158 151 D HA -0.213 4.429 4.640 0.004 0.000 0.197 151 D C 1.597 177.863 176.300 -0.056 0.000 0.995 151 D CA 1.525 55.505 54.000 -0.033 0.000 0.846 151 D CB 0.044 40.839 40.800 -0.010 0.000 0.941 151 D HN 0.330 nan 8.370 nan 0.000 0.456 152 A N 0.999 123.787 122.820 -0.054 0.000 1.898 152 A HA -0.064 4.258 4.320 0.004 0.000 0.216 152 A C 1.498 178.973 177.584 -0.181 0.000 1.181 152 A CA 0.208 52.192 52.037 -0.089 0.000 0.620 152 A CB -0.674 18.307 19.000 -0.031 0.000 0.819 152 A HN 0.212 nan 8.150 nan 0.000 0.442 153 L N 1.088 122.235 121.223 -0.127 0.000 2.891 153 L HA -0.059 4.283 4.340 0.004 0.000 0.290 153 L C -0.013 176.758 176.870 -0.165 0.000 1.093 153 L CA 0.525 55.287 54.840 -0.130 0.000 1.108 153 L CB -0.791 41.217 42.059 -0.085 0.000 1.488 153 L HN 0.532 nan 8.230 nan 0.000 0.447 154 Q N 4.027 123.679 119.800 -0.247 0.000 2.472 154 Q HA 0.379 4.722 4.340 0.004 0.000 0.281 154 Q C -2.561 173.295 176.000 -0.241 0.000 0.997 154 Q CA -1.719 53.928 55.803 -0.260 0.000 0.828 154 Q CB 3.021 31.545 28.738 -0.356 0.000 1.443 154 Q HN 0.186 nan 8.270 nan 0.000 0.390 155 P HA -0.030 nan 4.420 nan 0.000 0.271 155 P C 0.547 177.900 177.300 0.087 0.000 1.220 155 P CA 0.394 63.487 63.100 -0.011 0.000 0.768 155 P CB 0.889 32.597 31.700 0.013 0.000 0.848 156 G N 4.217 113.110 108.800 0.155 0.000 2.606 156 G HA2 -0.361 3.601 3.960 0.004 0.000 0.221 156 G HA3 -0.361 3.601 3.960 0.004 0.000 0.221 156 G C 1.708 176.810 174.900 0.336 0.000 1.152 156 G CA 0.941 46.216 45.100 0.292 0.000 0.765 156 G HN 0.421 nan 8.290 nan 0.000 0.595 157 R N 1.016 121.660 120.500 0.241 0.000 2.117 157 R HA -0.080 4.262 4.340 0.004 0.000 0.243 157 R C 2.488 178.947 176.300 0.266 0.000 1.143 157 R CA 1.634 57.879 56.100 0.242 0.000 0.968 157 R CB -0.495 29.892 30.300 0.146 0.000 0.863 157 R HN 0.441 nan 8.270 nan 0.000 0.444 158 N N 0.606 119.447 118.700 0.236 0.000 2.258 158 N HA -0.176 4.566 4.740 0.004 0.000 0.187 158 N C 0.215 175.901 175.510 0.294 0.000 1.012 158 N CA 0.578 53.765 53.050 0.228 0.000 0.870 158 N CB -0.432 38.159 38.487 0.172 0.000 0.977 158 N HN 0.244 nan 8.380 nan 0.000 0.434 159 L N 1.503 122.937 121.223 0.351 0.000 2.862 159 L HA -0.168 4.174 4.340 0.004 0.000 0.297 159 L C 1.124 177.969 176.870 -0.040 0.000 1.190 159 L CA -0.141 54.660 54.840 -0.065 0.000 0.902 159 L CB 0.401 42.126 42.059 -0.556 0.000 1.236 159 L HN -0.045 nan 8.230 nan 0.000 0.485 160 V N 2.547 122.428 119.914 -0.054 0.000 3.647 160 V HA 0.424 4.546 4.120 0.004 0.000 0.279 160 V C 0.708 176.779 176.094 -0.038 0.000 1.314 160 V CA 0.818 63.143 62.300 0.042 0.000 1.125 160 V CB -0.807 31.102 31.823 0.143 0.000 0.907 160 V HN 0.926 nan 8.190 nan 0.000 0.434 161 A N -1.012 121.659 122.820 -0.249 0.000 2.529 161 A HA 0.834 5.156 4.320 0.004 0.000 0.300 161 A C -0.767 176.617 177.584 -0.335 0.000 0.942 161 A CA 0.193 52.107 52.037 -0.206 0.000 0.614 161 A CB 0.100 19.062 19.000 -0.062 0.000 1.367 161 A HN 1.423 nan 8.150 nan 0.000 0.443 162 A N -1.158 121.568 122.820 -0.157 0.000 2.696 162 A HA 1.181 5.503 4.320 0.004 0.000 0.296 162 A C 0.558 177.921 177.584 -0.369 0.000 1.043 162 A CA 0.901 52.816 52.037 -0.202 0.000 0.574 162 A CB -0.320 18.370 19.000 -0.516 0.000 1.509 162 A HN 3.305 nan 8.150 nan 0.000 0.670 163 G N -2.552 105.618 108.800 -1.051 0.000 2.357 163 G HA2 0.675 4.637 3.960 0.004 0.000 0.289 163 G HA3 0.675 4.637 3.960 0.004 0.000 0.289 163 G C -1.113 173.044 174.900 -1.239 0.000 1.302 163 G CA 0.456 45.058 45.100 -0.831 0.000 0.936 163 G HN 2.494 nan 8.290 nan 0.000 0.513 164 Y N -2.989 117.040 120.300 -0.452 0.000 2.705 164 Y HA 0.888 5.441 4.550 0.004 0.000 0.332 164 Y C -0.220 175.633 175.900 -0.077 0.000 1.221 164 Y CA -1.366 56.597 58.100 -0.229 0.000 1.059 164 Y CB 1.140 39.446 38.460 -0.257 0.000 1.298 164 Y HN 1.775 nan 8.280 nan 0.000 0.459 165 A N 1.768 124.663 122.820 0.125 0.000 2.319 165 A HA 0.687 5.009 4.320 0.004 0.000 0.310 165 A C -2.082 175.327 177.584 -0.292 0.000 1.152 165 A CA -0.599 51.431 52.037 -0.012 0.000 0.783 165 A CB 1.054 20.151 19.000 0.163 0.000 1.184 165 A HN 0.822 nan 8.150 nan 0.000 0.474 166 L N 3.702 124.803 121.223 -0.204 0.000 2.294 166 L HA 0.615 4.957 4.340 0.004 0.000 0.283 166 L C -1.618 175.157 176.870 -0.159 0.000 1.015 166 L CA -0.405 54.254 54.840 -0.303 0.000 0.831 166 L CB 0.397 42.338 42.059 -0.196 0.000 1.217 166 L HN 0.553 nan 8.230 nan 0.000 0.420 167 Y N 5.012 125.326 120.300 0.024 0.000 2.594 167 Y HA 0.722 5.273 4.550 0.003 0.000 0.342 167 Y C 0.830 176.737 175.900 0.011 0.000 1.010 167 Y CA -0.587 57.528 58.100 0.025 0.000 1.270 167 Y CB 0.498 38.975 38.460 0.029 0.000 1.125 167 Y HN 0.656 nan 8.280 nan 0.000 0.513 168 G N 0.803 109.675 108.800 0.120 0.000 3.244 168 G HA2 0.127 4.089 3.960 0.004 0.000 0.197 168 G HA3 0.127 4.089 3.960 0.004 0.000 0.197 168 G C 1.152 176.091 174.900 0.065 0.000 1.531 168 G CA 0.103 45.246 45.100 0.072 0.000 0.747 168 G HN 0.453 nan 8.290 nan 0.000 0.763 169 S N 0.584 116.315 115.700 0.051 0.000 2.351 169 S HA 0.250 4.722 4.470 0.004 0.000 0.220 169 S C 1.356 175.985 174.600 0.049 0.000 1.035 169 S CA 1.709 59.935 58.200 0.044 0.000 1.031 169 S CB -0.637 62.588 63.200 0.041 0.000 0.928 169 S HN 1.268 nan 8.310 nan 0.000 0.433 170 A N 0.339 123.193 122.820 0.057 0.000 2.468 170 A HA 0.702 5.025 4.320 0.004 0.000 0.277 170 A C -0.107 177.534 177.584 0.095 0.000 1.203 170 A CA -0.440 51.635 52.037 0.063 0.000 0.932 170 A CB 0.659 19.693 19.000 0.057 0.000 1.438 170 A HN 0.291 nan 8.150 nan 0.000 0.468 171 T N 1.564 116.187 114.554 0.115 0.000 3.368 171 T HA 0.336 4.689 4.350 0.004 0.000 0.321 171 T C -0.071 174.770 174.700 0.236 0.000 1.830 171 T CA 0.066 62.284 62.100 0.197 0.000 1.494 171 T CB -0.709 68.259 68.868 0.165 0.000 1.045 171 T HN 0.539 nan 8.240 nan 0.000 0.729 172 M N 2.864 122.545 119.600 0.137 0.000 2.233 172 M HA 0.474 4.957 4.480 0.004 0.000 0.350 172 M C -0.888 175.430 176.300 0.031 0.000 1.176 172 M CA -0.362 54.984 55.300 0.077 0.000 1.150 172 M CB 0.724 33.293 32.600 -0.052 0.000 1.530 172 M HN 0.390 nan 8.290 nan 0.000 0.459 173 L N 6.510 127.712 121.223 -0.035 0.000 2.401 173 L HA 0.473 4.815 4.340 0.004 0.000 0.263 173 L C -1.507 175.199 176.870 -0.273 0.000 1.004 173 L CA -0.774 53.952 54.840 -0.191 0.000 0.881 173 L CB 1.252 43.060 42.059 -0.419 0.000 1.219 173 L HN 0.534 nan 8.230 nan 0.000 0.441 174 V N 4.495 124.176 119.914 -0.387 0.000 2.649 174 V HA 0.255 4.378 4.120 0.004 0.000 0.292 174 V C 0.125 175.991 176.094 -0.380 0.000 1.055 174 V CA -0.474 61.605 62.300 -0.367 0.000 1.023 174 V CB 1.584 33.111 31.823 -0.494 0.000 0.992 174 V HN 0.599 nan 8.190 nan 0.000 0.480 175 L N 4.255 125.391 121.223 -0.146 0.000 2.325 175 L HA 0.890 5.233 4.340 0.004 0.000 0.278 175 L C 0.034 176.880 176.870 -0.039 0.000 1.023 175 L CA -0.313 54.479 54.840 -0.080 0.000 0.811 175 L CB 1.597 43.615 42.059 -0.068 0.000 1.249 175 L HN 0.720 nan 8.230 nan 0.000 0.431 176 A N 6.369 129.189 122.820 0.001 0.000 2.763 176 A HA 0.656 4.979 4.320 0.004 0.000 0.325 176 A C -0.462 177.249 177.584 0.211 0.000 1.209 176 A CA -0.552 51.536 52.037 0.085 0.000 0.764 176 A CB 0.100 19.156 19.000 0.094 0.000 1.120 176 A HN 0.804 nan 8.150 nan 0.000 0.463 177 M N -0.087 119.629 119.600 0.193 0.000 2.705 177 M HA 0.253 4.735 4.480 0.004 0.000 0.272 177 M C 0.951 177.380 176.300 0.214 0.000 1.172 177 M CA -0.696 54.733 55.300 0.214 0.000 0.901 177 M CB 0.656 33.363 32.600 0.178 0.000 1.516 177 M HN 0.670 nan 8.290 nan 0.000 0.530 178 D N 0.674 121.186 120.400 0.186 0.000 2.144 178 D HA -0.111 4.532 4.640 0.004 0.000 0.199 178 D C 1.549 177.902 176.300 0.088 0.000 0.984 178 D CA 1.331 55.412 54.000 0.135 0.000 0.834 178 D CB 0.036 40.909 40.800 0.121 0.000 0.955 178 D HN 0.735 nan 8.370 nan 0.000 0.465 179 C N -0.597 118.770 119.300 0.111 0.000 2.526 179 C HA 0.613 5.075 4.460 0.004 0.000 0.286 179 C C 1.457 176.508 174.990 0.101 0.000 1.416 179 C CA -0.172 58.913 59.018 0.112 0.000 1.671 179 C CB -1.418 26.419 27.740 0.162 0.000 1.650 179 C HN 0.462 nan 8.230 nan 0.000 0.590 180 G N -0.226 108.618 108.800 0.073 0.000 2.501 180 G HA2 0.114 4.077 3.960 0.004 0.000 0.213 180 G HA3 0.114 4.077 3.960 0.004 0.000 0.213 180 G C -0.949 173.976 174.900 0.041 0.000 1.158 180 G CA -0.096 45.024 45.100 0.034 0.000 1.079 180 G HN 0.884 nan 8.290 nan 0.000 0.586 181 V N 1.824 121.743 119.914 0.009 0.000 2.711 181 V HA 0.614 4.736 4.120 0.004 0.000 0.304 181 V C -1.084 174.974 176.094 -0.060 0.000 1.097 181 V CA -1.084 61.211 62.300 -0.008 0.000 0.906 181 V CB 1.885 33.693 31.823 -0.026 0.000 1.015 181 V HN 0.745 nan 8.190 nan 0.000 0.427 182 N N 1.992 120.655 118.700 -0.061 0.000 2.314 182 N HA 0.413 5.155 4.740 0.004 0.000 0.294 182 N C -0.860 174.489 175.510 -0.269 0.000 1.029 182 N CA -0.355 52.544 53.050 -0.252 0.000 0.845 182 N CB 2.151 40.348 38.487 -0.482 0.000 1.321 182 N HN 0.603 nan 8.380 nan 0.000 0.481 183 C N 2.726 121.792 119.300 -0.391 0.000 2.464 183 C HA 0.379 4.841 4.460 0.004 0.000 0.370 183 C C -0.076 174.648 174.990 -0.443 0.000 1.267 183 C CA -0.449 58.406 59.018 -0.272 0.000 1.781 183 C CB -2.110 25.529 27.740 -0.169 0.000 2.431 183 C HN 0.456 nan 8.230 nan 0.000 0.556 184 F N 4.297 124.131 119.950 -0.194 0.000 2.311 184 F HA 0.383 4.912 4.527 0.003 0.000 0.371 184 F C 0.500 176.294 175.800 -0.010 0.000 1.083 184 F CA -0.786 57.131 58.000 -0.138 0.000 1.113 184 F CB 0.404 39.245 39.000 -0.265 0.000 1.349 184 F HN 0.513 nan 8.300 nan 0.000 0.470 185 M N 3.100 122.802 119.600 0.171 0.000 2.061 185 M HA 0.334 4.816 4.480 0.004 0.000 0.266 185 M C -1.111 175.427 176.300 0.396 0.000 1.284 185 M CA 0.021 55.445 55.300 0.206 0.000 1.112 185 M CB 0.383 33.044 32.600 0.101 0.000 1.365 185 M HN 0.424 nan 8.290 nan 0.000 0.453 186 L N 2.594 123.969 121.223 0.254 0.000 2.492 186 L HA 0.364 4.706 4.340 0.004 0.000 0.258 186 L C -1.438 175.418 176.870 -0.022 0.000 1.028 186 L CA -0.287 54.614 54.840 0.100 0.000 0.900 186 L CB 0.458 42.523 42.059 0.009 0.000 1.191 186 L HN 0.715 nan 8.230 nan 0.000 0.459 187 D N 6.448 126.832 120.400 -0.027 0.000 2.363 187 D HA 0.134 4.776 4.640 0.004 0.000 0.263 187 D C -1.827 174.417 176.300 -0.093 0.000 1.258 187 D CA -1.087 52.890 54.000 -0.038 0.000 0.907 187 D CB 1.573 42.359 40.800 -0.023 0.000 1.107 187 D HN 0.412 nan 8.370 nan 0.000 0.495 188 P HA 0.114 nan 4.420 nan 0.000 0.261 188 P C 0.642 177.893 177.300 -0.082 0.000 1.268 188 P CA 0.009 63.045 63.100 -0.106 0.000 0.833 188 P CB 0.473 32.121 31.700 -0.088 0.000 1.231 189 A N 0.651 123.434 122.820 -0.061 0.000 2.119 189 A HA 0.022 4.344 4.320 0.004 0.000 0.216 189 A C 2.018 179.572 177.584 -0.049 0.000 1.152 189 A CA 0.883 52.892 52.037 -0.047 0.000 0.708 189 A CB -0.923 18.058 19.000 -0.033 0.000 0.805 189 A HN 0.350 nan 8.150 nan 0.000 0.460 190 I N -6.228 114.307 120.570 -0.058 0.000 3.812 190 I HA 0.527 4.699 4.170 0.004 0.000 0.292 190 I C 1.090 177.162 176.117 -0.074 0.000 1.206 190 I CA 0.516 61.783 61.300 -0.055 0.000 1.370 190 I CB 0.236 38.211 38.000 -0.042 0.000 1.328 190 I HN 0.360 nan 8.210 nan 0.000 0.453 191 G N 2.025 110.761 108.800 -0.106 0.000 2.797 191 G HA2 -0.025 3.937 3.960 0.004 0.000 0.192 191 G HA3 -0.025 3.937 3.960 0.004 0.000 0.192 191 G C -0.712 174.089 174.900 -0.165 0.000 1.101 191 G CA -0.043 44.970 45.100 -0.146 0.000 0.930 191 G HN 0.591 nan 8.290 nan 0.000 0.512 192 E N -0.913 119.165 120.200 -0.204 0.000 2.400 192 E HA 0.628 4.980 4.350 0.004 0.000 0.285 192 E C -0.638 175.873 176.600 -0.149 0.000 1.005 192 E CA -0.743 55.558 56.400 -0.166 0.000 0.816 192 E CB 0.749 30.422 29.700 -0.045 0.000 1.220 192 E HN 0.123 nan 8.360 nan 0.000 0.426 193 F N 2.498 122.465 119.950 0.028 0.000 2.410 193 F HA 0.479 5.007 4.527 0.003 0.000 0.334 193 F C 0.331 176.200 175.800 0.115 0.000 1.134 193 F CA -0.036 58.008 58.000 0.074 0.000 1.227 193 F CB 0.508 39.555 39.000 0.078 0.000 1.194 193 F HN 0.301 nan 8.300 nan 0.000 0.571 194 I N 2.802 123.579 120.570 0.345 0.000 2.545 194 I HA 0.268 4.440 4.170 0.004 0.000 0.292 194 I C -0.970 175.223 176.117 0.127 0.000 1.040 194 I CA -0.756 60.665 61.300 0.203 0.000 1.068 194 I CB 1.670 39.729 38.000 0.098 0.000 1.251 194 I HN 0.263 nan 8.210 nan 0.000 0.424 195 L N 7.213 128.430 121.223 -0.009 0.000 2.410 195 L HA 0.313 4.655 4.340 0.004 0.000 0.273 195 L C 0.600 177.305 176.870 -0.275 0.000 1.144 195 L CA 0.587 55.175 54.840 -0.420 0.000 0.863 195 L CB 0.911 42.661 42.059 -0.516 0.000 1.140 195 L HN 0.590 nan 8.230 nan 0.000 0.463 196 V N 0.113 119.840 119.914 -0.311 0.000 3.359 196 V HA 0.376 4.498 4.120 0.004 0.000 0.245 196 V C 0.388 176.375 176.094 -0.179 0.000 1.247 196 V CA 0.091 62.285 62.300 -0.178 0.000 1.145 196 V CB 0.196 31.958 31.823 -0.101 0.000 0.906 196 V HN 0.739 nan 8.190 nan 0.000 0.464 197 D N 1.781 122.036 120.400 -0.243 0.000 2.441 197 D HA 0.272 4.914 4.640 0.004 0.000 0.287 197 D C -0.343 175.819 176.300 -0.230 0.000 1.198 197 D CA -0.269 53.619 54.000 -0.187 0.000 0.894 197 D CB 0.909 41.628 40.800 -0.134 0.000 1.070 197 D HN 0.280 nan 8.370 nan 0.000 0.499 198 K N 1.580 121.849 120.400 -0.219 0.000 2.530 198 K HA -0.075 4.247 4.320 0.004 0.000 0.280 198 K C -0.276 176.237 176.600 -0.146 0.000 1.004 198 K CA 0.127 56.290 56.287 -0.208 0.000 1.071 198 K CB 0.356 32.772 32.500 -0.140 0.000 0.876 198 K HN 0.323 nan 8.250 nan 0.000 0.487 199 D N 1.423 121.736 120.400 -0.144 0.000 6.201 199 D HA -0.174 4.468 4.640 0.004 0.000 0.184 199 D C 0.153 176.413 176.300 -0.066 0.000 1.039 199 D CA 0.616 54.568 54.000 -0.081 0.000 0.988 199 D CB -0.561 40.219 40.800 -0.034 0.000 1.295 199 D HN 0.207 nan 8.370 nan 0.000 0.734 200 V N 0.650 120.524 119.914 -0.066 0.000 3.653 200 V HA 0.702 4.825 4.120 0.004 0.000 0.282 200 V C 0.542 176.615 176.094 -0.035 0.000 0.993 200 V CA -0.412 61.857 62.300 -0.052 0.000 0.986 200 V CB 0.982 32.775 31.823 -0.051 0.000 1.249 200 V HN 0.634 nan 8.190 nan 0.000 0.423 201 K N 0.170 120.552 120.400 -0.030 0.000 2.594 201 K HA 0.422 4.744 4.320 0.004 0.000 0.274 201 K C -1.107 175.482 176.600 -0.017 0.000 1.025 201 K CA -0.493 55.782 56.287 -0.021 0.000 1.010 201 K CB 0.761 33.251 32.500 -0.017 0.000 1.377 201 K HN 0.777 nan 8.250 nan 0.000 0.429 202 I N 2.292 122.855 120.570 -0.011 0.000 2.692 202 I HA 0.074 4.246 4.170 0.004 0.000 0.284 202 I C 0.341 176.461 176.117 0.005 0.000 1.159 202 I CA -0.049 61.247 61.300 -0.006 0.000 1.423 202 I CB 0.695 38.697 38.000 0.003 0.000 1.380 202 I HN 0.761 nan 8.210 nan 0.000 0.580 203 K N 5.450 125.856 120.400 0.010 0.000 2.218 203 K HA -0.081 4.241 4.320 0.004 0.000 0.250 203 K C 0.957 177.575 176.600 0.030 0.000 1.024 203 K CA 0.364 56.662 56.287 0.019 0.000 0.842 203 K CB 0.480 32.995 32.500 0.025 0.000 1.041 203 K HN 0.635 nan 8.250 nan 0.000 0.522 204 K N 0.920 121.340 120.400 0.033 0.000 2.020 204 K HA -0.060 4.262 4.320 0.004 0.000 0.206 204 K C 0.065 176.705 176.600 0.066 0.000 1.038 204 K CA 1.215 57.528 56.287 0.043 0.000 0.947 204 K CB 0.117 32.639 32.500 0.037 0.000 0.744 204 K HN 0.399 nan 8.250 nan 0.000 0.442 205 K N 0.105 120.547 120.400 0.070 0.000 2.345 205 K HA 0.291 4.614 4.320 0.004 0.000 0.255 205 K C -0.101 176.549 176.600 0.084 0.000 0.934 205 K CA -0.588 55.764 56.287 0.109 0.000 0.801 205 K CB 1.778 34.353 32.500 0.125 0.000 1.137 205 K HN 0.152 nan 8.250 nan 0.000 0.424 206 G N 2.173 111.053 108.800 0.134 0.000 2.486 206 G HA2 0.208 4.171 3.960 0.004 0.000 0.272 206 G HA3 0.208 4.171 3.960 0.004 0.000 0.272 206 G C -0.425 174.327 174.900 -0.247 0.000 1.426 206 G CA -0.350 44.776 45.100 0.043 0.000 1.058 206 G HN 0.683 nan 8.290 nan 0.000 0.531 207 K N -1.131 118.900 120.400 -0.616 0.000 2.929 207 K HA 0.257 4.579 4.320 0.004 0.000 0.155 207 K C -0.892 175.178 176.600 -0.884 0.000 1.096 207 K CA -0.022 55.408 56.287 -1.428 0.000 1.123 207 K CB 0.374 32.491 32.500 -0.638 0.000 0.757 207 K HN 0.351 nan 8.250 nan 0.000 0.405 208 I N 1.091 121.486 120.570 -0.292 0.000 2.752 208 I HA 0.369 4.542 4.170 0.004 0.000 0.295 208 I C -1.359 175.034 176.117 0.460 0.000 1.219 208 I CA -1.354 60.025 61.300 0.133 0.000 1.030 208 I CB 1.839 39.864 38.000 0.042 0.000 1.259 208 I HN -0.021 nan 8.210 nan 0.000 0.423 209 Y N 2.839 123.305 120.300 0.277 0.000 2.421 209 Y HA 0.780 5.333 4.550 0.005 0.000 0.339 209 Y C -0.999 175.011 175.900 0.183 0.000 0.996 209 Y CA -1.190 57.050 58.100 0.232 0.000 1.046 209 Y CB 1.840 40.375 38.460 0.125 0.000 1.226 209 Y HN 0.442 nan 8.280 nan 0.000 0.445 210 S N 6.529 122.295 115.700 0.111 0.000 2.596 210 S HA 0.836 5.308 4.470 0.004 0.000 0.318 210 S C -1.360 173.347 174.600 0.178 0.000 1.097 210 S CA -0.651 57.628 58.200 0.131 0.000 1.080 210 S CB 0.182 63.587 63.200 0.342 0.000 0.991 210 S HN 1.137 nan 8.310 nan 0.000 0.471 211 L N 2.850 124.105 121.223 0.053 0.000 2.611 211 L HA 0.629 4.971 4.340 0.004 0.000 0.260 211 L C -0.842 175.727 176.870 -0.501 0.000 0.924 211 L CA -1.025 53.725 54.840 -0.150 0.000 0.901 211 L CB 1.448 43.457 42.059 -0.083 0.000 1.369 211 L HN 0.590 nan 8.230 nan 0.000 0.415 212 N N 2.443 120.505 118.700 -1.063 0.000 2.417 212 N HA -0.012 4.731 4.740 0.004 0.000 0.272 212 N C 0.149 175.555 175.510 -0.174 0.000 1.304 212 N CA 0.357 52.874 53.050 -0.888 0.000 0.906 212 N CB 0.576 38.714 38.487 -0.582 0.000 1.135 212 N HN 0.823 nan 8.380 nan 0.000 0.483 213 E N 2.240 122.369 120.200 -0.118 0.000 2.335 213 E HA 0.066 4.418 4.350 0.004 0.000 0.191 213 E C 1.042 177.646 176.600 0.008 0.000 1.077 213 E CA -0.126 56.329 56.400 0.091 0.000 1.010 213 E CB 0.202 29.947 29.700 0.076 0.000 1.141 213 E HN 0.839 nan 8.360 nan 0.000 0.452 214 G N 0.054 108.755 108.800 -0.166 0.000 2.603 214 G HA2 -0.143 3.819 3.960 0.004 0.000 0.214 214 G HA3 -0.143 3.819 3.960 0.004 0.000 0.214 214 G C 0.739 175.404 174.900 -0.392 0.000 1.140 214 G CA 0.018 44.917 45.100 -0.335 0.000 0.800 214 G HN 0.263 nan 8.290 nan 0.000 0.533 215 Y N 0.655 120.828 120.300 -0.212 0.000 2.801 215 Y HA 0.485 5.038 4.550 0.005 0.000 0.318 215 Y C 2.153 177.670 175.900 -0.637 0.000 1.073 215 Y CA -0.419 57.446 58.100 -0.392 0.000 1.360 215 Y CB 0.554 38.729 38.460 -0.475 0.000 1.220 215 Y HN 0.181 nan 8.280 nan 0.000 0.536 216 A N 0.567 123.299 122.820 -0.146 0.000 1.978 216 A HA -0.251 4.071 4.320 0.004 0.000 0.220 216 A C 2.327 179.933 177.584 0.037 0.000 1.170 216 A CA 1.775 53.892 52.037 0.133 0.000 0.636 216 A CB -0.285 18.863 19.000 0.247 0.000 0.810 216 A HN 0.527 nan 8.150 nan 0.000 0.448 217 K N -0.273 120.113 120.400 -0.023 0.000 2.020 217 K HA -0.231 4.091 4.320 0.004 0.000 0.212 217 K C 1.075 177.651 176.600 -0.040 0.000 1.050 217 K CA 1.921 58.203 56.287 -0.008 0.000 0.929 217 K CB -0.276 32.218 32.500 -0.010 0.000 0.714 217 K HN 0.406 nan 8.250 nan 0.000 0.443 218 D N -0.187 120.130 120.400 -0.138 0.000 2.350 218 D HA -0.086 4.557 4.640 0.004 0.000 0.216 218 D C 0.041 176.271 176.300 -0.116 0.000 0.968 218 D CA 0.557 54.460 54.000 -0.162 0.000 0.894 218 D CB -0.185 40.465 40.800 -0.250 0.000 0.909 218 D HN 0.046 nan 8.370 nan 0.000 0.520 219 F N 2.600 122.558 119.950 0.012 0.000 2.504 219 F HA 0.083 4.612 4.527 0.003 0.000 0.369 219 F C 1.160 176.953 175.800 -0.011 0.000 1.082 219 F CA -1.509 56.491 58.000 0.001 0.000 1.216 219 F CB 0.069 39.080 39.000 0.018 0.000 1.108 219 F HN -0.159 nan 8.300 nan 0.000 0.554 220 D N 5.034 125.547 120.400 0.188 0.000 2.335 220 D HA -0.031 4.611 4.640 0.004 0.000 0.236 220 D C -1.671 174.656 176.300 0.046 0.000 1.297 220 D CA -1.147 52.889 54.000 0.061 0.000 0.906 220 D CB -0.432 40.353 40.800 -0.025 0.000 1.164 220 D HN 0.258 nan 8.370 nan 0.000 0.469 221 P HA -0.225 nan 4.420 nan 0.000 0.216 221 P C 1.197 178.422 177.300 -0.125 0.000 1.153 221 P CA 2.052 65.186 63.100 0.057 0.000 0.848 221 P CB -0.165 31.664 31.700 0.215 0.000 0.787 222 A N 0.889 123.492 122.820 -0.362 0.000 2.007 222 A HA -0.256 4.066 4.320 0.004 0.000 0.214 222 A C 2.489 179.911 177.584 -0.270 0.000 1.302 222 A CA 3.228 54.898 52.037 -0.612 0.000 0.770 222 A CB -1.849 16.802 19.000 -0.582 0.000 0.831 222 A HN 0.052 nan 8.150 nan 0.000 0.491 223 V N -0.263 119.582 119.914 -0.116 0.000 2.257 223 V HA -0.399 3.723 4.120 0.004 0.000 0.257 223 V C 2.630 178.682 176.094 -0.069 0.000 1.077 223 V CA 3.018 65.281 62.300 -0.063 0.000 1.063 223 V CB -1.796 29.861 31.823 -0.276 0.000 0.664 223 V HN 0.773 nan 8.190 nan 0.000 0.450 224 T N -0.922 113.602 114.554 -0.050 0.000 2.602 224 T HA -0.372 3.980 4.350 0.004 0.000 0.264 224 T C 1.807 176.510 174.700 0.006 0.000 1.085 224 T CA 2.342 64.448 62.100 0.010 0.000 1.164 224 T CB -0.401 68.501 68.868 0.055 0.000 0.860 224 T HN 0.632 nan 8.240 nan 0.000 0.442 225 E N -0.723 119.481 120.200 0.007 0.000 2.285 225 E HA -0.055 4.297 4.350 0.004 0.000 0.194 225 E C 1.782 178.390 176.600 0.012 0.000 0.997 225 E CA 0.255 56.672 56.400 0.027 0.000 0.845 225 E CB -0.084 29.659 29.700 0.072 0.000 0.782 225 E HN 0.636 nan 8.360 nan 0.000 0.491 226 Y N 0.532 120.779 120.300 -0.088 0.000 2.574 226 Y HA -0.118 4.434 4.550 0.004 0.000 0.294 226 Y C 1.528 177.280 175.900 -0.247 0.000 1.142 226 Y CA 0.752 58.791 58.100 -0.101 0.000 1.314 226 Y CB 0.233 38.712 38.460 0.031 0.000 0.991 226 Y HN 0.024 nan 8.280 nan 0.000 0.555 227 I N -0.673 119.726 120.570 -0.285 0.000 3.265 227 I HA -0.041 4.132 4.170 0.004 0.000 0.282 227 I C 1.347 177.263 176.117 -0.334 0.000 1.207 227 I CA 0.596 61.615 61.300 -0.467 0.000 1.449 227 I CB -0.686 37.190 38.000 -0.208 0.000 1.121 227 I HN 0.205 nan 8.210 nan 0.000 0.442 228 Q N 0.889 120.613 119.800 -0.127 0.000 2.360 228 Q HA 0.127 4.469 4.340 0.004 0.000 0.202 228 Q C 1.204 177.241 176.000 0.062 0.000 0.915 228 Q CA 0.266 56.114 55.803 0.076 0.000 0.943 228 Q CB 0.488 29.311 28.738 0.141 0.000 1.064 228 Q HN 0.476 nan 8.270 nan 0.000 0.511 229 R N -0.181 120.241 120.500 -0.132 0.000 2.546 229 R HA 0.171 4.513 4.340 0.004 0.000 0.320 229 R C 0.969 177.081 176.300 -0.313 0.000 1.021 229 R CA -0.003 56.016 56.100 -0.135 0.000 1.088 229 R CB 0.655 30.900 30.300 -0.091 0.000 1.278 229 R HN -0.069 nan 8.270 nan 0.000 0.557 230 K N -0.034 120.094 120.400 -0.453 0.000 2.485 230 K HA 0.173 4.496 4.320 0.004 0.000 0.200 230 K C 1.343 177.704 176.600 -0.399 0.000 1.344 230 K CA 0.350 56.275 56.287 -0.604 0.000 0.948 230 K CB 0.338 32.214 32.500 -1.040 0.000 1.454 230 K HN -0.075 nan 8.250 nan 0.000 0.502 231 K N 0.462 120.578 120.400 -0.473 0.000 2.057 231 K HA 0.032 4.354 4.320 0.004 0.000 0.206 231 K C 0.369 176.463 176.600 -0.842 0.000 1.050 231 K CA 1.236 57.128 56.287 -0.660 0.000 0.935 231 K CB 0.015 32.004 32.500 -0.852 0.000 0.715 231 K HN -0.008 nan 8.250 nan 0.000 0.439 232 F N 1.390 121.289 119.950 -0.086 0.000 2.679 232 F HA 0.253 4.783 4.527 0.004 0.000 0.354 232 F C -2.279 173.483 175.800 -0.064 0.000 1.423 232 F CA -2.794 55.174 58.000 -0.054 0.000 1.141 232 F CB 0.089 39.063 39.000 -0.043 0.000 1.168 232 F HN -0.147 nan 8.300 nan 0.000 0.530 233 P HA -0.072 nan 4.420 nan 0.000 0.268 233 P C -1.943 175.375 177.300 0.031 0.000 1.189 233 P CA -0.500 62.590 63.100 -0.017 0.000 0.771 233 P CB 1.088 32.765 31.700 -0.037 0.000 0.822 234 P HA -0.134 nan 4.420 nan 0.000 0.211 234 P C 0.878 178.194 177.300 0.026 0.000 1.191 234 P CA 1.392 64.508 63.100 0.026 0.000 0.909 234 P CB -0.344 31.367 31.700 0.019 0.000 0.770 235 D N 0.182 120.596 120.400 0.024 0.000 2.489 235 D HA -0.171 4.471 4.640 0.004 0.000 0.265 235 D C 0.434 176.750 176.300 0.028 0.000 1.305 235 D CA 0.170 54.185 54.000 0.026 0.000 0.963 235 D CB -1.861 38.956 40.800 0.029 0.000 0.984 235 D HN 0.112 nan 8.370 nan 0.000 0.492 236 N N 0.524 119.242 118.700 0.030 0.000 2.696 236 N HA -0.265 4.477 4.740 0.004 0.000 0.254 236 N C 0.416 175.944 175.510 0.030 0.000 0.988 236 N CA 0.737 53.806 53.050 0.031 0.000 0.775 236 N CB -0.537 37.967 38.487 0.028 0.000 0.933 236 N HN 0.577 nan 8.380 nan 0.000 0.539 237 S N -0.224 115.497 115.700 0.034 0.000 2.163 237 S HA 0.527 4.999 4.470 0.004 0.000 0.151 237 S C 0.574 175.197 174.600 0.038 0.000 1.382 237 S CA 0.456 58.681 58.200 0.041 0.000 2.383 237 S CB 0.219 63.457 63.200 0.063 0.000 0.325 237 S HN 0.724 nan 8.310 nan 0.000 0.349 238 A N 1.040 123.894 122.820 0.056 0.000 2.500 238 A HA 0.633 4.955 4.320 0.004 0.000 0.288 238 A C -3.242 174.397 177.584 0.092 0.000 1.045 238 A CA -1.305 50.759 52.037 0.045 0.000 0.830 238 A CB 0.167 19.179 19.000 0.020 0.000 1.337 238 A HN 0.412 nan 8.150 nan 0.000 0.400 239 P HA 0.042 nan 4.420 nan 0.000 0.255 239 P C -0.276 177.139 177.300 0.192 0.000 1.151 239 P CA 0.755 63.896 63.100 0.069 0.000 0.767 239 P CB -0.141 31.536 31.700 -0.037 0.000 0.736 240 Y N 2.038 122.333 120.300 -0.008 0.000 2.142 240 Y HA 0.306 4.858 4.550 0.003 0.000 0.367 240 Y C 1.823 177.806 175.900 0.138 0.000 1.278 240 Y CA 0.149 58.306 58.100 0.094 0.000 1.724 240 Y CB -0.398 38.184 38.460 0.204 0.000 1.476 240 Y HN 0.367 nan 8.280 nan 0.000 0.685 241 G N -1.047 107.900 108.800 0.246 0.000 2.410 241 G HA2 0.496 4.458 3.960 0.004 0.000 0.330 241 G HA3 0.496 4.458 3.960 0.004 0.000 0.330 241 G C -0.239 174.556 174.900 -0.175 0.000 1.142 241 G CA -0.268 44.863 45.100 0.053 0.000 0.902 241 G HN 0.781 nan 8.290 nan 0.000 0.491 242 A N 1.450 124.157 122.820 -0.188 0.000 2.337 242 A HA 0.267 4.589 4.320 0.004 0.000 0.227 242 A C 1.368 178.827 177.584 -0.208 0.000 1.259 242 A CA -0.340 51.485 52.037 -0.353 0.000 0.870 242 A CB -0.162 18.761 19.000 -0.128 0.000 0.927 242 A HN 0.520 nan 8.150 nan 0.000 0.497 243 R N -0.866 119.561 120.500 -0.122 0.000 2.740 243 R HA 0.118 4.460 4.340 0.004 0.000 0.263 243 R C -0.991 175.372 176.300 0.104 0.000 0.997 243 R CA 0.697 56.794 56.100 -0.004 0.000 1.108 243 R CB -0.178 30.125 30.300 0.005 0.000 0.969 243 R HN 0.469 nan 8.270 nan 0.000 0.431 244 Y N -0.107 120.188 120.300 -0.009 0.000 2.089 244 Y HA -0.025 4.526 4.550 0.002 0.000 0.312 244 Y C -0.091 175.838 175.900 0.047 0.000 1.297 244 Y CA -0.442 57.688 58.100 0.050 0.000 1.549 244 Y CB -0.158 38.320 38.460 0.030 0.000 1.291 244 Y HN 0.243 nan 8.280 nan 0.000 0.381 245 V N 4.038 123.854 119.914 -0.164 0.000 2.249 245 V HA 0.255 4.377 4.120 0.004 0.000 0.239 245 V C 1.568 177.616 176.094 -0.077 0.000 1.038 245 V CA 2.117 64.365 62.300 -0.086 0.000 1.005 245 V CB -0.401 31.360 31.823 -0.103 0.000 0.646 245 V HN 1.151 nan 8.190 nan 0.000 0.455 246 G N -1.462 107.193 108.800 -0.242 0.000 4.040 246 G HA2 -0.053 3.909 3.960 0.004 0.000 0.192 246 G HA3 -0.053 3.909 3.960 0.004 0.000 0.192 246 G C 0.426 175.250 174.900 -0.127 0.000 0.963 246 G CA 0.546 45.598 45.100 -0.080 0.000 0.886 246 G HN 0.409 nan 8.290 nan 0.000 0.333 247 S N 0.828 116.437 115.700 -0.152 0.000 2.554 247 S HA 0.534 5.006 4.470 0.004 0.000 0.278 247 S C 1.527 175.971 174.600 -0.260 0.000 1.242 247 S CA 0.254 58.363 58.200 -0.151 0.000 1.051 247 S CB 1.084 64.214 63.200 -0.116 0.000 0.986 247 S HN 0.417 nan 8.310 nan 0.000 0.502 248 M N 5.301 124.745 119.600 -0.261 0.000 2.059 248 M HA -0.086 4.396 4.480 0.004 0.000 0.259 248 M C 1.470 177.476 176.300 -0.490 0.000 1.072 248 M CA 2.247 57.286 55.300 -0.434 0.000 1.117 248 M CB -0.641 31.776 32.600 -0.305 0.000 1.320 248 M HN 0.628 nan 8.290 nan 0.000 0.408 249 V N 1.678 121.364 119.914 -0.380 0.000 2.277 249 V HA -0.345 3.777 4.120 0.004 0.000 0.253 249 V C 2.824 178.685 176.094 -0.389 0.000 1.067 249 V CA 2.300 64.332 62.300 -0.445 0.000 1.047 249 V CB -2.127 29.493 31.823 -0.338 0.000 0.649 249 V HN 0.708 nan 8.190 nan 0.000 0.447 250 A N -0.307 122.341 122.820 -0.287 0.000 1.877 250 A HA -0.244 4.078 4.320 0.004 0.000 0.216 250 A C 2.054 179.509 177.584 -0.215 0.000 1.186 250 A CA 2.125 54.041 52.037 -0.201 0.000 0.620 250 A CB -0.579 18.329 19.000 -0.154 0.000 0.822 250 A HN 0.591 nan 8.150 nan 0.000 0.443 251 D N -0.249 119.944 120.400 -0.346 0.000 2.087 251 D HA -0.062 4.580 4.640 0.004 0.000 0.201 251 D C 2.257 178.327 176.300 -0.383 0.000 0.980 251 D CA 1.577 55.364 54.000 -0.355 0.000 0.849 251 D CB -0.854 39.666 40.800 -0.466 0.000 1.001 251 D HN 0.137 nan 8.370 nan 0.000 0.452 252 V N 1.632 121.166 119.914 -0.633 0.000 2.240 252 V HA -0.389 3.733 4.120 0.004 0.000 0.257 252 V C 2.354 178.306 176.094 -0.237 0.000 1.067 252 V CA 2.581 64.592 62.300 -0.480 0.000 1.067 252 V CB -1.196 30.302 31.823 -0.541 0.000 0.683 252 V HN 0.314 nan 8.190 nan 0.000 0.461 253 H N 0.939 119.821 119.070 -0.313 0.000 2.261 253 H HA -0.260 4.298 4.556 0.003 0.000 0.290 253 H C 2.462 177.711 175.328 -0.132 0.000 1.081 253 H CA 2.834 58.795 56.048 -0.143 0.000 1.196 253 H CB -0.532 29.170 29.762 -0.099 0.000 1.350 253 H HN 0.255 nan 8.280 nan 0.000 0.498 254 R N -0.120 120.169 120.500 -0.353 0.000 2.153 254 R HA -0.173 4.169 4.340 0.004 0.000 0.252 254 R C 1.982 178.116 176.300 -0.278 0.000 1.158 254 R CA 2.194 58.051 56.100 -0.406 0.000 0.975 254 R CB -1.004 29.197 30.300 -0.166 0.000 0.871 254 R HN 0.539 nan 8.270 nan 0.000 0.450 255 T N 1.406 115.867 114.554 -0.156 0.000 2.833 255 T HA -0.137 4.215 4.350 0.004 0.000 0.269 255 T C 1.493 176.151 174.700 -0.070 0.000 1.054 255 T CA 1.148 63.217 62.100 -0.051 0.000 1.135 255 T CB -0.163 68.700 68.868 -0.008 0.000 0.869 255 T HN 0.218 nan 8.240 nan 0.000 0.466 256 L N 0.978 122.123 121.223 -0.129 0.000 2.599 256 L HA 0.242 4.585 4.340 0.004 0.000 0.230 256 L C 1.548 178.320 176.870 -0.163 0.000 1.141 256 L CA 0.611 55.394 54.840 -0.095 0.000 0.877 256 L CB -0.102 41.939 42.059 -0.030 0.000 1.009 256 L HN 0.010 nan 8.230 nan 0.000 0.447 257 V N -1.657 118.089 119.914 -0.280 0.000 2.735 257 V HA -0.045 4.078 4.120 0.004 0.000 0.234 257 V C 1.590 177.567 176.094 -0.195 0.000 1.121 257 V CA 0.647 62.738 62.300 -0.347 0.000 1.160 257 V CB -0.488 30.933 31.823 -0.670 0.000 0.908 257 V HN 0.226 nan 8.190 nan 0.000 0.495 258 Y N 1.406 121.643 120.300 -0.105 0.000 2.519 258 Y HA 0.483 5.034 4.550 0.003 0.000 0.287 258 Y C 1.413 177.279 175.900 -0.056 0.000 1.128 258 Y CA 0.331 58.386 58.100 -0.074 0.000 1.282 258 Y CB -0.659 37.757 38.460 -0.073 0.000 1.027 258 Y HN 0.407 nan 8.280 nan 0.000 0.551 259 G N -0.894 107.955 108.800 0.083 0.000 2.730 259 G HA2 0.349 4.311 3.960 0.004 0.000 0.686 259 G HA3 0.349 4.311 3.960 0.004 0.000 0.686 259 G C 0.050 175.008 174.900 0.097 0.000 1.343 259 G CA -0.342 44.797 45.100 0.066 0.000 0.826 259 G HN 0.988 nan 8.290 nan 0.000 0.582 260 G N -0.858 108.015 108.800 0.122 0.000 2.439 260 G HA2 0.577 4.539 3.960 0.004 0.000 0.186 260 G HA3 0.577 4.539 3.960 0.004 0.000 0.186 260 G C -1.098 173.939 174.900 0.227 0.000 1.260 260 G CA 0.157 45.369 45.100 0.187 0.000 1.020 260 G HN 2.236 nan 8.290 nan 0.000 0.470 261 I N -0.547 120.181 120.570 0.264 0.000 2.715 261 I HA 0.551 4.723 4.170 0.004 0.000 0.288 261 I C -1.955 174.334 176.117 0.287 0.000 1.371 261 I CA -0.781 60.668 61.300 0.248 0.000 1.056 261 I CB 1.530 39.695 38.000 0.275 0.000 1.339 261 I HN 0.561 nan 8.210 nan 0.000 0.425 262 F N 8.348 128.331 119.950 0.055 0.000 2.415 262 F HA 0.661 5.190 4.527 0.003 0.000 0.348 262 F C -1.352 174.471 175.800 0.039 0.000 1.119 262 F CA -0.499 57.542 58.000 0.068 0.000 1.069 262 F CB 1.196 40.214 39.000 0.029 0.000 1.124 262 F HN 0.229 nan 8.300 nan 0.000 0.472 263 L N 7.447 128.462 121.223 -0.347 0.000 2.356 263 L HA 0.379 4.721 4.340 0.004 0.000 0.277 263 L C -1.429 175.300 176.870 -0.234 0.000 0.996 263 L CA -0.751 53.917 54.840 -0.288 0.000 0.822 263 L CB 1.499 43.414 42.059 -0.240 0.000 1.256 263 L HN 0.600 nan 8.230 nan 0.000 0.413 264 Y N 5.318 125.471 120.300 -0.245 0.000 2.484 264 Y HA 0.440 4.992 4.550 0.003 0.000 0.348 264 Y C -2.655 173.262 175.900 0.028 0.000 1.103 264 Y CA -1.202 56.843 58.100 -0.091 0.000 1.317 264 Y CB 1.621 40.047 38.460 -0.057 0.000 1.096 264 Y HN 0.462 nan 8.280 nan 0.000 0.568 265 P HA 0.559 nan 4.420 nan 0.000 0.328 265 P C -0.829 176.455 177.300 -0.026 0.000 1.288 265 P CA -0.458 62.650 63.100 0.012 0.000 0.786 265 P CB 1.480 33.239 31.700 0.099 0.000 1.388 266 A N 0.114 122.967 122.820 0.055 0.000 2.272 266 A HA 0.630 4.952 4.320 0.004 0.000 0.275 266 A C 0.284 177.880 177.584 0.021 0.000 1.096 266 A CA 0.217 52.266 52.037 0.020 0.000 0.822 266 A CB -0.608 18.421 19.000 0.048 0.000 1.088 266 A HN 0.874 nan 8.150 nan 0.000 0.495 267 N N -1.212 117.463 118.700 -0.041 0.000 3.684 267 N HA 0.033 4.775 4.740 0.004 0.000 0.352 267 N C 0.514 175.972 175.510 -0.087 0.000 1.143 267 N CA 0.023 53.027 53.050 -0.076 0.000 0.667 267 N CB -0.051 38.325 38.487 -0.185 0.000 3.461 267 N HN 0.464 nan 8.380 nan 0.000 0.446 268 K N 0.714 121.037 120.400 -0.129 0.000 1.967 268 K HA -0.042 4.280 4.320 0.004 0.000 0.212 268 K C 1.740 178.279 176.600 -0.102 0.000 1.044 268 K CA 1.584 57.806 56.287 -0.108 0.000 0.942 268 K CB -0.393 32.029 32.500 -0.130 0.000 0.726 268 K HN 0.434 nan 8.250 nan 0.000 0.440 269 K N -0.079 120.238 120.400 -0.139 0.000 2.005 269 K HA -0.183 4.140 4.320 0.004 0.000 0.229 269 K C -0.258 176.299 176.600 -0.072 0.000 1.050 269 K CA 2.137 58.356 56.287 -0.113 0.000 0.994 269 K CB -0.159 32.254 32.500 -0.145 0.000 0.736 269 K HN 0.203 nan 8.250 nan 0.000 0.448 270 S N -1.748 113.910 115.700 -0.070 0.000 2.611 270 S HA 0.247 4.719 4.470 0.004 0.000 0.268 270 S C -2.555 172.027 174.600 -0.030 0.000 1.156 270 S CA -1.035 57.142 58.200 -0.039 0.000 0.817 270 S CB 2.062 65.248 63.200 -0.024 0.000 1.122 270 S HN 0.067 nan 8.310 nan 0.000 0.466 271 P HA 0.078 nan 4.420 nan 0.000 0.220 271 P C 0.363 177.674 177.300 0.018 0.000 1.152 271 P CA 0.868 63.975 63.100 0.012 0.000 0.812 271 P CB -0.069 31.644 31.700 0.022 0.000 0.792 272 N N -0.120 118.587 118.700 0.012 0.000 2.485 272 N HA 0.086 4.829 4.740 0.004 0.000 0.199 272 N C 1.025 176.544 175.510 0.015 0.000 1.236 272 N CA 0.155 53.218 53.050 0.021 0.000 0.852 272 N CB -0.230 38.270 38.487 0.022 0.000 1.018 272 N HN 0.093 nan 8.380 nan 0.000 0.457 273 G N 2.175 110.962 108.800 -0.022 0.000 2.668 273 G HA2 -0.352 3.610 3.960 0.004 0.000 0.266 273 G HA3 -0.352 3.610 3.960 0.004 0.000 0.266 273 G C 0.537 175.420 174.900 -0.028 0.000 1.328 273 G CA 0.172 45.222 45.100 -0.083 0.000 0.911 273 G HN 0.223 nan 8.290 nan 0.000 0.567 274 K N -0.596 119.804 120.400 0.000 0.000 2.108 274 K HA 0.182 4.505 4.320 0.004 0.000 0.204 274 K C 1.724 178.468 176.600 0.240 0.000 1.036 274 K CA 0.380 56.759 56.287 0.154 0.000 0.965 274 K CB -0.451 32.208 32.500 0.266 0.000 0.804 274 K HN 0.539 nan 8.250 nan 0.000 0.454 275 L N 4.001 125.478 121.223 0.422 0.000 2.605 275 L HA -0.110 4.232 4.340 0.004 0.000 0.296 275 L C 0.544 177.505 176.870 0.152 0.000 1.255 275 L CA 0.095 55.104 54.840 0.281 0.000 0.879 275 L CB 0.104 42.355 42.059 0.320 0.000 1.124 275 L HN 0.212 nan 8.230 nan 0.000 0.507 276 R N 2.895 123.455 120.500 0.099 0.000 2.490 276 R HA 0.098 4.440 4.340 0.004 0.000 0.280 276 R C 0.632 176.867 176.300 -0.109 0.000 1.077 276 R CA -0.565 55.518 56.100 -0.029 0.000 1.065 276 R CB 0.627 30.888 30.300 -0.066 0.000 1.003 276 R HN 0.484 nan 8.270 nan 0.000 0.470 277 L N 2.958 124.082 121.223 -0.165 0.000 2.116 277 L HA 0.036 4.378 4.340 0.004 0.000 0.200 277 L C 2.106 178.856 176.870 -0.201 0.000 1.084 277 L CA 1.177 55.947 54.840 -0.116 0.000 0.766 277 L CB -0.673 41.348 42.059 -0.064 0.000 0.930 277 L HN 0.614 nan 8.230 nan 0.000 0.453 278 L N -0.687 120.327 121.223 -0.348 0.000 2.058 278 L HA -0.340 4.002 4.340 0.004 0.000 0.226 278 L C 2.383 179.151 176.870 -0.170 0.000 1.089 278 L CA 2.726 57.374 54.840 -0.319 0.000 0.799 278 L CB -0.752 41.033 42.059 -0.457 0.000 0.900 278 L HN 0.564 nan 8.230 nan 0.000 0.442 279 Y N -4.091 116.268 120.300 0.098 0.000 2.512 279 Y HA 0.236 4.788 4.550 0.003 0.000 0.268 279 Y C 2.094 178.033 175.900 0.066 0.000 1.102 279 Y CA -0.506 57.650 58.100 0.093 0.000 1.261 279 Y CB -0.358 38.145 38.460 0.071 0.000 1.250 279 Y HN -0.002 nan 8.280 nan 0.000 0.506 280 E N 0.052 120.363 120.200 0.185 0.000 2.190 280 E HA 0.012 4.364 4.350 0.004 0.000 0.191 280 E C 1.291 177.919 176.600 0.046 0.000 0.978 280 E CA 0.799 57.274 56.400 0.125 0.000 0.839 280 E CB 0.021 29.804 29.700 0.138 0.000 0.787 280 E HN 0.401 nan 8.360 nan 0.000 0.473 281 C N 0.595 119.918 119.300 0.039 0.000 7.082 281 C HA -0.006 4.457 4.460 0.004 0.000 0.240 281 C C 2.076 177.100 174.990 0.056 0.000 1.641 281 C CA 0.480 59.528 59.018 0.050 0.000 1.770 281 C CB -1.150 26.624 27.740 0.056 0.000 1.863 281 C HN 0.501 nan 8.230 nan 0.000 0.403 282 N N 1.496 120.240 118.700 0.072 0.000 2.063 282 N HA -0.283 4.459 4.740 0.004 0.000 0.158 282 N C -1.353 174.210 175.510 0.089 0.000 0.717 282 N CA 2.563 55.678 53.050 0.109 0.000 0.861 282 N CB -1.998 36.587 38.487 0.164 0.000 0.936 282 N HN 0.457 nan 8.380 nan 0.000 1.115 283 P HA -0.260 nan 4.420 nan 0.000 0.210 283 P C 1.439 178.774 177.300 0.059 0.000 1.151 283 P CA 1.827 64.902 63.100 -0.042 0.000 0.949 283 P CB -0.070 31.587 31.700 -0.071 0.000 0.786 284 M N -1.138 118.488 119.600 0.045 0.000 2.088 284 M HA -0.204 4.278 4.480 0.004 0.000 0.256 284 M C 2.226 178.579 176.300 0.088 0.000 1.071 284 M CA 2.440 57.773 55.300 0.056 0.000 1.097 284 M CB -2.494 30.077 32.600 -0.048 0.000 1.315 284 M HN -0.059 nan 8.290 nan 0.000 0.406 285 A N -0.747 122.125 122.820 0.086 0.000 1.971 285 A HA -0.258 4.064 4.320 0.004 0.000 0.222 285 A C 2.192 179.842 177.584 0.110 0.000 1.182 285 A CA 2.027 54.119 52.037 0.091 0.000 0.649 285 A CB -1.404 17.656 19.000 0.100 0.000 0.818 285 A HN 0.607 nan 8.150 nan 0.000 0.458 286 Y N -0.452 119.853 120.300 0.009 0.000 2.509 286 Y HA 0.013 4.565 4.550 0.003 0.000 0.293 286 Y C 2.047 177.944 175.900 -0.004 0.000 1.133 286 Y CA 1.384 59.484 58.100 -0.001 0.000 1.283 286 Y CB 0.209 38.651 38.460 -0.030 0.000 1.001 286 Y HN 0.092 nan 8.280 nan 0.000 0.555 287 V N -0.676 119.309 119.914 0.118 0.000 2.949 287 V HA -0.175 3.947 4.120 0.004 0.000 0.245 287 V C 2.071 178.174 176.094 0.014 0.000 1.086 287 V CA 0.944 63.284 62.300 0.066 0.000 1.097 287 V CB -0.161 31.747 31.823 0.142 0.000 0.762 287 V HN 0.313 nan 8.190 nan 0.000 0.470 288 M N -0.250 119.364 119.600 0.023 0.000 2.099 288 M HA -0.114 4.368 4.480 0.004 0.000 0.262 288 M C 2.092 178.378 176.300 -0.024 0.000 1.067 288 M CA 1.600 56.905 55.300 0.009 0.000 1.124 288 M CB -1.067 31.546 32.600 0.022 0.000 1.353 288 M HN 0.383 nan 8.290 nan 0.000 0.410 289 E N 0.033 120.201 120.200 -0.053 0.000 2.265 289 E HA -0.156 4.196 4.350 0.004 0.000 0.196 289 E C 1.854 178.376 176.600 -0.131 0.000 0.996 289 E CA 0.713 57.058 56.400 -0.091 0.000 0.832 289 E CB 0.040 29.670 29.700 -0.117 0.000 0.756 289 E HN 0.368 nan 8.360 nan 0.000 0.491 290 K N -0.156 120.149 120.400 -0.159 0.000 2.284 290 K HA 0.116 4.438 4.320 0.004 0.000 0.198 290 K C 1.598 178.154 176.600 -0.074 0.000 1.048 290 K CA 0.451 56.650 56.287 -0.147 0.000 0.987 290 K CB 0.462 32.855 32.500 -0.177 0.000 0.800 290 K HN -0.014 nan 8.250 nan 0.000 0.486 291 A N 0.340 123.128 122.820 -0.052 0.000 2.251 291 A HA 0.309 4.631 4.320 0.004 0.000 0.209 291 A C 1.027 178.597 177.584 -0.023 0.000 1.187 291 A CA 0.775 52.794 52.037 -0.031 0.000 0.823 291 A CB -0.134 18.855 19.000 -0.018 0.000 0.846 291 A HN 0.305 nan 8.150 nan 0.000 0.486 292 G N -1.683 107.099 108.800 -0.029 0.000 2.165 292 G HA2 0.099 4.061 3.960 0.004 0.000 0.226 292 G HA3 0.099 4.061 3.960 0.004 0.000 0.226 292 G C 0.436 175.332 174.900 -0.006 0.000 1.035 292 G CA 0.120 45.209 45.100 -0.018 0.000 0.744 292 G HN 1.344 nan 8.290 nan 0.000 0.501 293 G N -1.183 107.613 108.800 -0.007 0.000 2.489 293 G HA2 0.777 4.740 3.960 0.004 0.000 0.327 293 G HA3 0.777 4.740 3.960 0.004 0.000 0.327 293 G C 0.426 175.332 174.900 0.009 0.000 1.189 293 G CA -0.780 44.325 45.100 0.009 0.000 0.962 293 G HN 0.294 nan 8.290 nan 0.000 0.486 294 M N 0.001 119.613 119.600 0.021 0.000 2.088 294 M HA 0.569 5.051 4.480 0.004 0.000 0.197 294 M C 0.574 176.891 176.300 0.028 0.000 1.105 294 M CA -0.183 55.130 55.300 0.022 0.000 1.275 294 M CB 1.116 33.735 32.600 0.031 0.000 1.111 294 M HN 0.774 nan 8.290 nan 0.000 0.664 295 A N 0.579 123.419 122.820 0.034 0.000 2.089 295 A HA 0.166 4.488 4.320 0.004 0.000 0.232 295 A C -0.214 177.395 177.584 0.042 0.000 2.448 295 A CA -0.497 51.565 52.037 0.042 0.000 1.981 295 A CB -0.760 18.267 19.000 0.045 0.000 0.555 295 A HN 0.641 nan 8.150 nan 0.000 0.915 296 T N 0.731 115.311 114.554 0.044 0.000 2.919 296 T HA 0.376 4.728 4.350 0.004 0.000 0.302 296 T C 1.817 176.540 174.700 0.038 0.000 1.031 296 T CA 1.145 63.264 62.100 0.031 0.000 1.127 296 T CB 0.617 69.498 68.868 0.021 0.000 0.952 296 T HN 1.049 nan 8.240 nan 0.000 0.540 297 T N 1.568 116.127 114.554 0.008 0.000 3.014 297 T HA 0.336 4.688 4.350 0.004 0.000 0.263 297 T C 1.541 176.226 174.700 -0.026 0.000 1.078 297 T CA 0.957 63.066 62.100 0.013 0.000 1.135 297 T CB 0.004 68.877 68.868 0.009 0.000 0.895 297 T HN 0.981 nan 8.240 nan 0.000 0.480 298 G N 1.053 109.766 108.800 -0.146 0.000 3.876 298 G HA2 -0.076 3.886 3.960 0.004 0.000 0.203 298 G HA3 -0.076 3.886 3.960 0.004 0.000 0.203 298 G C 0.856 175.436 174.900 -0.533 0.000 1.162 298 G CA 0.020 44.839 45.100 -0.469 0.000 0.903 298 G HN 0.414 nan 8.290 nan 0.000 0.390 299 K N 0.927 121.183 120.400 -0.240 0.000 2.374 299 K HA 0.350 4.672 4.320 0.004 0.000 0.202 299 K C 0.770 177.314 176.600 -0.093 0.000 1.040 299 K CA 0.873 57.070 56.287 -0.151 0.000 1.085 299 K CB 0.912 33.374 32.500 -0.063 0.000 0.873 299 K HN 0.721 nan 8.250 nan 0.000 0.539 300 E N -0.733 119.417 120.200 -0.083 0.000 1.501 300 E HA 0.398 4.750 4.350 0.004 0.000 0.143 300 E C -1.499 175.086 176.600 -0.026 0.000 1.893 300 E CA -1.015 55.359 56.400 -0.044 0.000 1.134 300 E CB 0.394 30.081 29.700 -0.022 0.000 1.690 300 E HN -0.073 nan 8.360 nan 0.000 0.695 301 A N 0.832 123.650 122.820 -0.003 0.000 2.331 301 A HA 0.544 4.866 4.320 0.004 0.000 0.320 301 A C 0.732 178.334 177.584 0.030 0.000 1.138 301 A CA -0.588 51.458 52.037 0.015 0.000 0.790 301 A CB 1.552 20.564 19.000 0.019 0.000 1.206 301 A HN 0.372 nan 8.150 nan 0.000 0.470 302 V N 2.692 122.631 119.914 0.041 0.000 2.568 302 V HA -0.219 3.903 4.120 0.004 0.000 0.253 302 V C 1.849 177.985 176.094 0.071 0.000 1.072 302 V CA 2.019 64.353 62.300 0.055 0.000 1.084 302 V CB -0.780 31.084 31.823 0.067 0.000 0.676 302 V HN 0.794 nan 8.190 nan 0.000 0.469 303 L N -0.726 120.545 121.223 0.080 0.000 2.591 303 L HA 0.095 4.437 4.340 0.004 0.000 0.228 303 L C 1.572 178.497 176.870 0.092 0.000 1.133 303 L CA 0.485 55.392 54.840 0.111 0.000 0.880 303 L CB -0.292 41.844 42.059 0.128 0.000 1.033 303 L HN 0.335 nan 8.230 nan 0.000 0.450 304 D N -0.531 119.904 120.400 0.059 0.000 2.379 304 D HA 0.053 4.696 4.640 0.004 0.000 0.218 304 D C 0.973 177.291 176.300 0.029 0.000 1.006 304 D CA 0.303 54.329 54.000 0.043 0.000 0.893 304 D CB 0.732 41.550 40.800 0.029 0.000 1.019 304 D HN -0.068 nan 8.370 nan 0.000 0.503 305 V N 2.147 122.076 119.914 0.025 0.000 2.953 305 V HA -0.107 4.016 4.120 0.004 0.000 0.304 305 V C 0.660 176.755 176.094 0.002 0.000 1.138 305 V CA 0.588 62.895 62.300 0.013 0.000 1.266 305 V CB 0.657 32.489 31.823 0.014 0.000 0.923 305 V HN 0.032 nan 8.190 nan 0.000 0.505 306 I N 6.310 126.875 120.570 -0.007 0.000 2.355 306 I HA 0.333 4.505 4.170 0.004 0.000 0.288 306 I C -2.145 173.956 176.117 -0.028 0.000 0.999 306 I CA -1.848 59.439 61.300 -0.021 0.000 1.163 306 I CB 1.704 39.694 38.000 -0.018 0.000 1.316 306 I HN 0.494 nan 8.210 nan 0.000 0.454 307 P HA 0.104 nan 4.420 nan 0.000 0.265 307 P C 0.111 177.385 177.300 -0.043 0.000 1.193 307 P CA 0.186 63.254 63.100 -0.053 0.000 0.765 307 P CB 0.933 32.582 31.700 -0.084 0.000 0.823 308 T N -0.196 114.338 114.554 -0.033 0.000 3.156 308 T HA 0.056 4.408 4.350 0.004 0.000 0.236 308 T C 0.181 174.866 174.700 -0.025 0.000 0.978 308 T CA 0.558 62.644 62.100 -0.023 0.000 1.240 308 T CB 0.020 68.882 68.868 -0.009 0.000 0.951 308 T HN 0.425 nan 8.240 nan 0.000 0.420 309 D N 1.299 121.688 120.400 -0.020 0.000 2.248 309 D HA 0.223 4.865 4.640 0.004 0.000 0.246 309 D C 0.966 177.227 176.300 -0.064 0.000 1.027 309 D CA -0.475 53.512 54.000 -0.021 0.000 0.853 309 D CB 1.920 42.736 40.800 0.027 0.000 1.243 309 D HN 0.301 nan 8.370 nan 0.000 0.462 310 I N 1.705 122.191 120.570 -0.139 0.000 3.233 310 I HA -0.126 4.047 4.170 0.004 0.000 0.287 310 I C -0.065 175.878 176.117 -0.290 0.000 1.329 310 I CA 1.055 62.221 61.300 -0.224 0.000 1.385 310 I CB -0.167 37.663 38.000 -0.284 0.000 1.053 310 I HN 0.247 nan 8.210 nan 0.000 0.525 311 H N 0.480 119.572 119.070 0.037 0.000 3.052 311 H HA 0.256 4.815 4.556 0.004 0.000 0.257 311 H C 0.137 175.453 175.328 -0.021 0.000 1.193 311 H CA -0.446 55.633 56.048 0.051 0.000 1.072 311 H CB -0.147 29.676 29.762 0.101 0.000 1.685 311 H HN 0.528 nan 8.280 nan 0.000 0.630 312 Q N 1.872 121.689 119.800 0.030 0.000 2.326 312 Q HA -0.015 4.328 4.340 0.004 0.000 0.314 312 Q C -0.117 175.879 176.000 -0.007 0.000 1.091 312 Q CA 0.442 56.249 55.803 0.007 0.000 0.974 312 Q CB 0.777 29.500 28.738 -0.025 0.000 1.220 312 Q HN 0.298 nan 8.270 nan 0.000 0.398 313 R N 1.364 121.874 120.500 0.017 0.000 2.573 313 R HA 0.816 5.158 4.340 0.004 0.000 0.272 313 R C -1.103 175.213 176.300 0.027 0.000 1.009 313 R CA -0.290 55.827 56.100 0.028 0.000 1.059 313 R CB 1.707 32.033 30.300 0.043 0.000 1.112 313 R HN 0.697 nan 8.270 nan 0.000 0.517 314 A N 2.026 124.876 122.820 0.051 0.000 2.605 314 A HA 0.563 4.885 4.320 0.004 0.000 0.294 314 A C -2.838 174.804 177.584 0.096 0.000 1.062 314 A CA -1.513 50.559 52.037 0.058 0.000 0.682 314 A CB 2.010 21.035 19.000 0.042 0.000 1.278 314 A HN 0.406 nan 8.150 nan 0.000 0.410 315 P HA 0.600 nan 4.420 nan 0.000 0.292 315 P C -1.041 176.329 177.300 0.115 0.000 1.283 315 P CA -0.531 62.630 63.100 0.101 0.000 0.835 315 P CB 1.775 33.522 31.700 0.079 0.000 1.017 316 V N 4.214 124.217 119.914 0.147 0.000 2.891 316 V HA 0.568 4.690 4.120 0.004 0.000 0.304 316 V C -1.723 174.426 176.094 0.091 0.000 1.171 316 V CA -0.703 61.673 62.300 0.128 0.000 0.943 316 V CB 1.782 33.701 31.823 0.159 0.000 1.037 316 V HN 0.230 nan 8.190 nan 0.000 0.427 317 I N 7.460 128.043 120.570 0.022 0.000 2.436 317 I HA 0.778 4.950 4.170 0.004 0.000 0.289 317 I C -0.629 175.482 176.117 -0.010 0.000 1.010 317 I CA -0.437 60.798 61.300 -0.107 0.000 1.098 317 I CB 1.701 39.479 38.000 -0.369 0.000 1.266 317 I HN 0.656 nan 8.210 nan 0.000 0.434 318 L N 3.633 124.881 121.223 0.042 0.000 2.415 318 L HA 1.170 5.513 4.340 0.004 0.000 0.256 318 L C -0.174 176.744 176.870 0.079 0.000 1.010 318 L CA -0.312 54.568 54.840 0.068 0.000 0.826 318 L CB 1.777 43.892 42.059 0.094 0.000 1.405 318 L HN 0.862 nan 8.230 nan 0.000 0.410 319 G N -0.468 108.371 108.800 0.065 0.000 2.350 319 G HA2 0.297 4.259 3.960 0.004 0.000 0.282 319 G HA3 0.297 4.259 3.960 0.004 0.000 0.282 319 G C -1.222 173.720 174.900 0.069 0.000 1.314 319 G CA -0.376 44.773 45.100 0.080 0.000 0.915 319 G HN 0.804 nan 8.290 nan 0.000 0.499 320 S N 1.304 117.055 115.700 0.086 0.000 2.569 320 S HA 0.331 4.803 4.470 0.004 0.000 0.274 320 S C -0.980 173.666 174.600 0.076 0.000 1.353 320 S CA 0.147 58.393 58.200 0.077 0.000 1.023 320 S CB 1.267 64.522 63.200 0.092 0.000 0.876 320 S HN 0.391 nan 8.310 nan 0.000 0.540 321 P HA -0.153 nan 4.420 nan 0.000 0.217 321 P C 0.334 177.676 177.300 0.069 0.000 1.158 321 P CA 1.419 64.551 63.100 0.054 0.000 0.887 321 P CB 0.069 31.794 31.700 0.043 0.000 0.792 322 D N -1.727 118.726 120.400 0.089 0.000 2.213 322 D HA -0.084 4.559 4.640 0.004 0.000 0.205 322 D C 1.205 177.590 176.300 0.141 0.000 0.961 322 D CA 0.849 54.913 54.000 0.107 0.000 0.853 322 D CB -0.851 40.020 40.800 0.118 0.000 0.967 322 D HN 0.094 nan 8.370 nan 0.000 0.496 323 D N -0.223 120.278 120.400 0.169 0.000 2.358 323 D HA -0.001 4.641 4.640 0.004 0.000 0.241 323 D C 0.840 177.184 176.300 0.074 0.000 1.094 323 D CA 0.263 54.394 54.000 0.218 0.000 0.907 323 D CB 0.679 41.650 40.800 0.284 0.000 0.893 323 D HN 0.088 nan 8.370 nan 0.000 0.528 324 V N -0.754 119.205 119.914 0.075 0.000 3.332 324 V HA 0.074 4.196 4.120 0.004 0.000 0.263 324 V C 1.945 178.112 176.094 0.122 0.000 1.562 324 V CA -0.029 62.332 62.300 0.101 0.000 1.040 324 V CB 0.734 32.601 31.823 0.075 0.000 0.857 324 V HN 0.096 nan 8.190 nan 0.000 0.428 325 L N 0.035 121.302 121.223 0.074 0.000 2.307 325 L HA 0.120 4.462 4.340 0.004 0.000 0.211 325 L C 2.316 179.205 176.870 0.032 0.000 1.099 325 L CA 1.267 56.130 54.840 0.038 0.000 0.816 325 L CB 0.029 42.111 42.059 0.038 0.000 0.952 325 L HN 0.371 nan 8.230 nan 0.000 0.455 326 E N 0.055 120.299 120.200 0.073 0.000 2.107 326 E HA -0.202 4.150 4.350 0.004 0.000 0.191 326 E C 1.979 178.615 176.600 0.060 0.000 0.982 326 E CA 0.817 57.276 56.400 0.099 0.000 0.809 326 E CB 0.092 29.905 29.700 0.189 0.000 0.756 326 E HN 0.290 nan 8.360 nan 0.000 0.459 327 F N 1.543 121.355 119.950 -0.230 0.000 1.990 327 F HA -0.198 4.332 4.527 0.004 0.000 0.294 327 F C 2.056 177.749 175.800 -0.178 0.000 1.177 327 F CA 1.455 59.185 58.000 -0.450 0.000 1.167 327 F CB -0.903 37.711 39.000 -0.645 0.000 0.971 327 F HN -0.040 nan 8.300 nan 0.000 0.483 328 L N 0.595 121.508 121.223 -0.517 0.000 2.123 328 L HA -0.371 3.971 4.340 0.004 0.000 0.217 328 L C 2.679 179.365 176.870 -0.307 0.000 1.081 328 L CA 2.148 56.671 54.840 -0.528 0.000 0.772 328 L CB -0.654 41.274 42.059 -0.218 0.000 0.890 328 L HN 0.355 nan 8.230 nan 0.000 0.437 329 K N -0.480 119.816 120.400 -0.174 0.000 2.009 329 K HA -0.208 4.114 4.320 0.004 0.000 0.210 329 K C 1.885 178.441 176.600 -0.074 0.000 1.049 329 K CA 2.099 58.338 56.287 -0.080 0.000 0.929 329 K CB -0.117 32.369 32.500 -0.024 0.000 0.714 329 K HN 0.133 nan 8.250 nan 0.000 0.440 330 V N 0.613 120.463 119.914 -0.107 0.000 2.220 330 V HA -0.284 3.838 4.120 0.004 0.000 0.246 330 V C 2.110 178.121 176.094 -0.138 0.000 1.049 330 V CA 2.160 64.411 62.300 -0.082 0.000 1.003 330 V CB -0.869 30.904 31.823 -0.082 0.000 0.634 330 V HN 0.423 nan 8.190 nan 0.000 0.444 331 Y N 1.257 121.283 120.300 -0.456 0.000 2.181 331 Y HA -0.376 4.176 4.550 0.003 0.000 0.279 331 Y C 2.397 178.167 175.900 -0.217 0.000 1.228 331 Y CA 2.491 60.331 58.100 -0.432 0.000 1.164 331 Y CB -0.286 37.777 38.460 -0.662 0.000 0.959 331 Y HN 0.429 nan 8.280 nan 0.000 0.521 332 E N -0.415 119.861 120.200 0.127 0.000 2.112 332 E HA -0.147 4.205 4.350 0.004 0.000 0.190 332 E C 2.184 178.835 176.600 0.085 0.000 0.979 332 E CA 0.907 57.383 56.400 0.126 0.000 0.814 332 E CB -0.221 29.517 29.700 0.063 0.000 0.762 332 E HN 0.436 nan 8.360 nan 0.000 0.460 333 K N 0.777 121.242 120.400 0.109 0.000 2.144 333 K HA -0.217 4.105 4.320 0.004 0.000 0.209 333 K C 0.590 177.280 176.600 0.150 0.000 1.047 333 K CA 1.571 57.947 56.287 0.148 0.000 0.927 333 K CB -0.174 32.461 32.500 0.224 0.000 0.716 333 K HN 0.381 nan 8.250 nan 0.000 0.454 334 H N -0.238 118.776 119.070 -0.093 0.000 2.591 334 H HA 0.280 4.838 4.556 0.004 0.000 0.302 334 H C -0.418 174.838 175.328 -0.120 0.000 1.163 334 H CA -0.815 55.169 56.048 -0.108 0.000 1.049 334 H CB 0.509 30.187 29.762 -0.140 0.000 1.543 334 H HN 0.020 nan 8.280 nan 0.000 0.523 335 S N -0.235 115.490 115.700 0.043 0.000 2.680 335 S HA 0.712 5.184 4.470 0.004 0.000 0.276 335 S C -1.323 173.299 174.600 0.035 0.000 1.189 335 S CA -0.129 58.088 58.200 0.028 0.000 0.909 335 S CB 1.751 64.977 63.200 0.044 0.000 1.227 335 S HN 0.528 nan 8.310 nan 0.000 0.501 336 A N 0.000 122.844 122.820 0.040 0.000 2.254 336 A HA 0.000 4.322 4.320 0.004 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.002 19.000 0.004 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486