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 3a29_1_C DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXKKLDVLSN 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 KVYEKHS 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 0.000 176.316 176.300 0.026 0.000 2.045 9 D CA 0.000 54.012 54.000 0.021 0.000 0.868 9 D CB 0.000 40.815 40.800 0.026 0.000 0.688 10 V N 2.003 121.934 119.914 0.028 0.000 2.872 10 V HA 0.307 4.427 4.120 -0.000 0.000 0.307 10 V C 0.659 176.789 176.094 0.059 0.000 1.072 10 V CA -0.185 62.137 62.300 0.037 0.000 1.148 10 V CB 0.610 32.455 31.823 0.036 0.000 0.954 10 V HN 0.559 nan 8.190 nan 0.000 0.490 11 N N 0.491 119.238 118.700 0.077 0.000 2.235 11 N HA 0.618 5.358 4.740 -0.000 0.000 0.293 11 N C -0.708 174.913 175.510 0.185 0.000 1.083 11 N CA -0.397 52.732 53.050 0.131 0.000 0.801 11 N CB 2.216 40.790 38.487 0.145 0.000 1.559 11 N HN 0.993 nan 8.380 nan 0.000 0.472 12 T N -0.150 114.534 114.554 0.216 0.000 2.942 12 T HA 0.265 4.615 4.350 -0.000 0.000 0.289 12 T C 1.053 175.908 174.700 0.260 0.000 1.044 12 T CA -0.723 61.519 62.100 0.237 0.000 1.023 12 T CB 1.460 70.413 68.868 0.142 0.000 1.123 12 T HN 0.299 nan 8.240 nan 0.000 0.512 13 L N 1.377 122.646 121.223 0.077 0.000 2.042 13 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 13 L C 2.585 179.416 176.870 -0.066 0.000 1.076 13 L CA 2.257 56.870 54.840 -0.378 0.000 0.749 13 L CB -1.487 40.169 42.059 -0.672 0.000 0.893 13 L HN 0.978 nan 8.230 nan 0.000 0.432 14 T N -0.617 113.939 114.554 0.004 0.000 2.684 14 T HA -0.256 4.093 4.350 -0.000 0.000 0.267 14 T C 2.044 176.775 174.700 0.052 0.000 1.036 14 T CA 1.850 63.960 62.100 0.018 0.000 1.148 14 T CB -0.272 68.610 68.868 0.023 0.000 0.863 14 T HN 0.316 nan 8.240 nan 0.000 0.436 15 R N -0.309 120.248 120.500 0.094 0.000 2.081 15 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 15 R C 2.243 178.621 176.300 0.130 0.000 1.131 15 R CA 1.364 57.523 56.100 0.099 0.000 0.960 15 R CB -0.447 29.921 30.300 0.113 0.000 0.856 15 R HN 0.419 nan 8.270 nan 0.000 0.436 16 F N 0.427 120.413 119.950 0.059 0.000 2.095 16 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 16 F C 1.882 177.701 175.800 0.031 0.000 1.104 16 F CA 1.512 59.564 58.000 0.087 0.000 1.232 16 F CB -0.411 38.724 39.000 0.224 0.000 0.987 16 F HN -0.198 nan 8.300 nan 0.000 0.475 17 V N 0.457 120.408 119.914 0.062 0.000 2.295 17 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 17 V C 2.388 178.406 176.094 -0.127 0.000 1.049 17 V CA 2.110 64.361 62.300 -0.082 0.000 1.024 17 V CB -0.590 31.222 31.823 -0.018 0.000 0.648 17 V HN 0.508 nan 8.190 nan 0.000 0.447 18 M N -0.243 119.315 119.600 -0.069 0.000 2.149 18 M HA -0.144 4.335 4.480 -0.000 0.000 0.261 18 M C 1.956 178.205 176.300 -0.084 0.000 1.064 18 M CA 1.756 57.020 55.300 -0.060 0.000 1.102 18 M CB -0.583 32.000 32.600 -0.028 0.000 1.369 18 M HN 0.193 nan 8.290 nan 0.000 0.408 19 E N 0.177 120.311 120.200 -0.110 0.000 2.051 19 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 19 E C 2.012 178.511 176.600 -0.168 0.000 0.991 19 E CA 1.233 57.561 56.400 -0.121 0.000 0.799 19 E CB -0.277 29.352 29.700 -0.118 0.000 0.748 19 E HN 0.521 nan 8.360 nan 0.000 0.449 20 E N -0.326 119.702 120.200 -0.288 0.000 2.077 20 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 20 E C 2.039 178.552 176.600 -0.145 0.000 0.989 20 E CA 1.083 57.323 56.400 -0.267 0.000 0.800 20 E CB -0.530 28.923 29.700 -0.412 0.000 0.746 20 E HN 0.354 nan 8.360 nan 0.000 0.452 21 G N 0.947 109.672 108.800 -0.125 0.000 2.418 21 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 21 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 21 G C 1.752 176.623 174.900 -0.047 0.000 1.158 21 G CA 0.815 45.874 45.100 -0.068 0.000 0.771 21 G HN 0.212 nan 8.290 nan 0.000 0.545 22 R N 0.501 120.968 120.500 -0.054 0.000 2.096 22 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 22 R C 2.493 178.773 176.300 -0.033 0.000 1.127 22 R CA 1.578 57.656 56.100 -0.037 0.000 0.968 22 R CB -0.154 30.124 30.300 -0.038 0.000 0.861 22 R HN 0.302 nan 8.270 nan 0.000 0.440 23 K N -0.464 119.908 120.400 -0.046 0.000 2.097 23 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 23 K C 2.016 178.603 176.600 -0.022 0.000 1.050 23 K CA 1.164 57.430 56.287 -0.035 0.000 0.938 23 K CB -0.087 32.385 32.500 -0.048 0.000 0.718 23 K HN 0.191 nan 8.250 nan 0.000 0.442 24 A N 1.327 124.133 122.820 -0.022 0.000 2.076 24 A HA -0.147 4.172 4.320 -0.000 0.000 0.220 24 A C 0.470 178.057 177.584 0.004 0.000 1.160 24 A CA 0.914 52.948 52.037 -0.003 0.000 0.653 24 A CB -0.438 18.564 19.000 0.004 0.000 0.801 24 A HN 0.378 nan 8.150 nan 0.000 0.455 25 R N -1.679 118.820 120.500 -0.001 0.000 3.336 25 R HA -0.176 4.164 4.340 -0.000 0.000 0.260 25 R C 0.651 176.957 176.300 0.010 0.000 1.032 25 R CA 0.155 56.256 56.100 0.002 0.000 0.693 25 R CB -2.300 28.002 30.300 0.002 0.000 1.134 25 R HN 0.693 nan 8.270 nan 0.000 0.433 26 G N -0.727 108.083 108.800 0.016 0.000 3.039 26 G HA2 0.306 4.266 3.960 -0.000 0.000 0.159 26 G HA3 0.306 4.266 3.960 -0.000 0.000 0.159 26 G C 1.024 175.939 174.900 0.025 0.000 1.284 26 G CA 0.134 45.250 45.100 0.026 0.000 0.996 26 G HN 0.187 nan 8.290 nan 0.000 0.592 27 T N -3.468 111.108 114.554 0.036 0.000 3.023 27 T HA 0.310 4.660 4.350 -0.000 0.000 0.266 27 T C 1.831 176.551 174.700 0.034 0.000 1.093 27 T CA 1.350 63.470 62.100 0.032 0.000 1.129 27 T CB -0.047 68.844 68.868 0.038 0.000 0.899 27 T HN 2.192 nan 8.240 nan 0.000 0.491 28 G N 0.845 109.673 108.800 0.045 0.000 2.157 28 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.239 28 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.239 28 G C 0.517 175.449 174.900 0.053 0.000 0.982 28 G CA 0.562 45.681 45.100 0.032 0.000 0.650 28 G HN 0.578 nan 8.290 nan 0.000 0.527 29 E N -0.596 119.669 120.200 0.108 0.000 2.051 29 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 29 E C 2.497 179.188 176.600 0.152 0.000 0.991 29 E CA 1.387 57.888 56.400 0.167 0.000 0.799 29 E CB -0.126 29.722 29.700 0.246 0.000 0.748 29 E HN 0.474 nan 8.360 nan 0.000 0.449 30 L N 0.849 122.155 121.223 0.138 0.000 2.127 30 L HA -0.175 4.164 4.340 -0.000 0.000 0.211 30 L C 2.206 179.000 176.870 -0.127 0.000 1.089 30 L CA 1.912 56.646 54.840 -0.176 0.000 0.757 30 L CB -0.735 41.172 42.059 -0.253 0.000 0.899 30 L HN 0.139 nan 8.230 nan 0.000 0.434 31 T N -0.958 113.564 114.554 -0.054 0.000 2.684 31 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 31 T C 1.821 176.487 174.700 -0.056 0.000 1.036 31 T CA 1.475 63.540 62.100 -0.059 0.000 1.148 31 T CB -0.154 68.691 68.868 -0.038 0.000 0.863 31 T HN 0.392 nan 8.240 nan 0.000 0.436 32 Q N 0.428 120.212 119.800 -0.025 0.000 2.119 32 Q HA 0.052 4.391 4.340 -0.000 0.000 0.201 32 Q C 2.402 178.381 176.000 -0.034 0.000 0.972 32 Q CA 0.836 56.630 55.803 -0.015 0.000 0.847 32 Q CB -0.583 28.168 28.738 0.022 0.000 0.903 32 Q HN 0.489 nan 8.270 nan 0.000 0.433 33 L N 0.187 121.379 121.223 -0.052 0.000 1.994 33 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 33 L C 2.238 179.011 176.870 -0.161 0.000 1.071 33 L CA 0.994 55.777 54.840 -0.095 0.000 0.745 33 L CB -0.237 41.736 42.059 -0.144 0.000 0.892 33 L HN 0.176 nan 8.230 nan 0.000 0.431 34 L N -0.180 120.934 121.223 -0.181 0.000 2.046 34 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 34 L C 2.219 178.977 176.870 -0.185 0.000 1.077 34 L CA 1.858 56.569 54.840 -0.214 0.000 0.747 34 L CB -0.776 41.178 42.059 -0.176 0.000 0.896 34 L HN 0.409 nan 8.230 nan 0.000 0.432 35 N N -0.721 117.905 118.700 -0.124 0.000 2.069 35 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 35 N C 1.915 177.371 175.510 -0.090 0.000 1.031 35 N CA 1.486 54.481 53.050 -0.090 0.000 0.852 35 N CB -0.024 38.429 38.487 -0.057 0.000 1.018 35 N HN 0.206 nan 8.380 nan 0.000 0.423 36 S N 1.001 116.647 115.700 -0.091 0.000 2.382 36 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 36 S C 1.856 176.374 174.600 -0.135 0.000 1.027 36 S CA 0.632 58.781 58.200 -0.086 0.000 0.991 36 S CB -0.277 62.884 63.200 -0.065 0.000 0.823 36 S HN 0.227 nan 8.310 nan 0.000 0.469 37 L N 1.671 122.768 121.223 -0.209 0.000 2.046 37 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 37 L C 2.506 179.233 176.870 -0.238 0.000 1.077 37 L CA 1.520 56.177 54.840 -0.306 0.000 0.747 37 L CB -1.194 40.568 42.059 -0.496 0.000 0.896 37 L HN 0.502 nan 8.230 nan 0.000 0.432 38 C N -0.901 118.281 119.300 -0.196 0.000 2.413 38 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 38 C C 2.689 177.714 174.990 0.059 0.000 1.236 38 C CA 1.746 60.717 59.018 -0.078 0.000 1.735 38 C CB -1.166 26.536 27.740 -0.064 0.000 2.031 38 C HN 0.666 nan 8.230 nan 0.000 0.474 39 T N 1.005 115.559 114.554 -0.001 0.000 2.746 39 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 39 T C 2.184 176.885 174.700 0.001 0.000 1.039 39 T CA 1.799 63.904 62.100 0.008 0.000 1.142 39 T CB -0.623 68.235 68.868 -0.018 0.000 0.866 39 T HN 0.741 nan 8.240 nan 0.000 0.444 40 A N 1.005 123.802 122.820 -0.038 0.000 1.908 40 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 40 A C 2.588 180.178 177.584 0.011 0.000 1.181 40 A CA 1.420 53.430 52.037 -0.045 0.000 0.627 40 A CB -1.117 17.814 19.000 -0.114 0.000 0.818 40 A HN 0.347 nan 8.150 nan 0.000 0.445 41 V N 0.136 120.081 119.914 0.052 0.000 2.392 41 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 41 V C 2.465 178.710 176.094 0.251 0.000 1.059 41 V CA 2.426 64.844 62.300 0.197 0.000 1.051 41 V CB -0.618 31.326 31.823 0.202 0.000 0.658 41 V HN 0.567 nan 8.190 nan 0.000 0.455 42 K N -0.087 120.419 120.400 0.177 0.000 2.097 42 K HA -0.059 4.260 4.320 -0.000 0.000 0.205 42 K C 2.295 178.904 176.600 0.015 0.000 1.050 42 K CA 1.271 57.599 56.287 0.068 0.000 0.938 42 K CB -0.343 32.139 32.500 -0.030 0.000 0.718 42 K HN 0.480 nan 8.250 nan 0.000 0.442 43 A N 1.623 124.447 122.820 0.006 0.000 1.902 43 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 43 A C 2.113 179.665 177.584 -0.054 0.000 1.181 43 A CA 1.273 53.295 52.037 -0.025 0.000 0.623 43 A CB -0.564 18.421 19.000 -0.024 0.000 0.818 43 A HN 0.155 nan 8.150 nan 0.000 0.443 44 I N -0.824 119.711 120.570 -0.057 0.000 2.179 44 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 44 I C 2.849 178.761 176.117 -0.341 0.000 1.088 44 I CA 1.490 62.689 61.300 -0.168 0.000 1.357 44 I CB -0.346 37.581 38.000 -0.123 0.000 1.051 44 I HN 0.416 nan 8.210 nan 0.000 0.409 45 S N 0.007 115.547 115.700 -0.267 0.000 2.353 45 S HA -0.270 4.200 4.470 -0.000 0.000 0.222 45 S C 2.309 176.824 174.600 -0.142 0.000 1.035 45 S CA 2.214 60.276 58.200 -0.230 0.000 1.025 45 S CB -0.380 62.894 63.200 0.124 0.000 0.902 45 S HN 0.456 nan 8.310 nan 0.000 0.440 46 S N 0.545 116.193 115.700 -0.086 0.000 2.359 46 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 46 S C 2.055 176.612 174.600 -0.071 0.000 1.035 46 S CA 1.599 59.761 58.200 -0.063 0.000 1.018 46 S CB -0.775 62.396 63.200 -0.048 0.000 0.876 46 S HN 0.702 nan 8.310 nan 0.000 0.448 47 A N 0.491 123.255 122.820 -0.092 0.000 1.930 47 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 47 A C 2.307 179.835 177.584 -0.093 0.000 1.175 47 A CA 1.561 53.551 52.037 -0.078 0.000 0.627 47 A CB -0.861 18.094 19.000 -0.076 0.000 0.815 47 A HN 0.449 nan 8.150 nan 0.000 0.443 48 V N -0.136 119.678 119.914 -0.167 0.000 2.407 48 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 48 V C 2.372 178.419 176.094 -0.079 0.000 1.055 48 V CA 2.058 64.263 62.300 -0.159 0.000 1.049 48 V CB -0.772 30.859 31.823 -0.321 0.000 0.662 48 V HN 0.425 nan 8.190 nan 0.000 0.455 49 R N 0.153 120.613 120.500 -0.066 0.000 2.328 49 R HA 0.092 4.432 4.340 -0.000 0.000 0.200 49 R C 0.631 176.919 176.300 -0.021 0.000 0.983 49 R CA 0.007 56.090 56.100 -0.028 0.000 1.062 49 R CB -0.371 29.919 30.300 -0.017 0.000 0.956 49 R HN 0.269 nan 8.270 nan 0.000 0.479 50 K N -1.646 118.741 120.400 -0.023 0.000 3.167 50 K HA -0.167 4.153 4.320 -0.000 0.000 0.272 50 K C -0.536 176.067 176.600 0.004 0.000 1.137 50 K CA 0.909 57.193 56.287 -0.006 0.000 0.800 50 K CB -2.587 29.910 32.500 -0.006 0.000 1.253 50 K HN 0.338 nan 8.250 nan 0.000 0.497 51 A N 0.137 122.956 122.820 -0.001 0.000 2.520 51 A HA 0.467 4.787 4.320 -0.000 0.000 0.245 51 A C 1.613 179.219 177.584 0.038 0.000 1.072 51 A CA 1.204 53.248 52.037 0.011 0.000 0.761 51 A CB 0.052 19.051 19.000 -0.002 0.000 1.004 51 A HN 1.269 nan 8.150 nan 0.000 0.499 52 G N 1.779 110.620 108.800 0.069 0.000 2.162 52 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 52 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 52 G C 0.874 175.865 174.900 0.151 0.000 0.976 52 G CA 0.473 45.657 45.100 0.140 0.000 0.655 52 G HN 1.226 nan 8.290 nan 0.000 0.533 53 I N 0.426 121.056 120.570 0.101 0.000 2.567 53 I HA 0.007 4.177 4.170 -0.000 0.000 0.257 53 I C 2.739 178.959 176.117 0.172 0.000 1.184 53 I CA 1.910 63.291 61.300 0.135 0.000 1.451 53 I CB -0.225 37.823 38.000 0.081 0.000 1.089 53 I HN 0.380 nan 8.210 nan 0.000 0.441 54 A N 0.114 122.981 122.820 0.079 0.000 1.940 54 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 54 A C 2.106 179.694 177.584 0.007 0.000 1.176 54 A CA 1.608 53.655 52.037 0.016 0.000 0.631 54 A CB -0.961 17.987 19.000 -0.086 0.000 0.814 54 A HN 0.570 nan 8.150 nan 0.000 0.446 55 H N -1.506 117.609 119.070 0.074 0.000 2.423 55 H HA -0.060 4.495 4.556 -0.000 0.000 0.297 55 H C 1.984 177.343 175.328 0.052 0.000 1.075 55 H CA 1.658 57.737 56.048 0.051 0.000 1.342 55 H CB -0.109 29.670 29.762 0.028 0.000 1.395 55 H HN 0.431 nan 8.280 nan 0.000 0.530 56 L N 0.157 121.494 121.223 0.190 0.000 2.217 56 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 56 L C 0.986 177.823 176.870 -0.056 0.000 1.107 56 L CA 1.295 56.180 54.840 0.076 0.000 0.783 56 L CB -0.282 41.837 42.059 0.099 0.000 0.919 56 L HN 0.085 nan 8.230 nan 0.000 0.442 57 Y N -0.254 120.050 120.300 0.007 0.000 2.583 57 Y HA 0.422 4.972 4.550 0.000 0.000 0.294 57 Y C 1.590 177.480 175.900 -0.015 0.000 1.170 57 Y CA -0.009 58.087 58.100 -0.006 0.000 1.265 57 Y CB -0.093 38.360 38.460 -0.013 0.000 1.119 57 Y HN 0.189 nan 8.280 nan 0.000 0.522 58 G N 0.575 109.408 108.800 0.056 0.000 2.137 58 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.237 58 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.237 58 G C 1.200 176.101 174.900 0.003 0.000 1.002 58 G CA 0.501 45.617 45.100 0.026 0.000 0.702 58 G HN 0.571 nan 8.290 nan 0.000 0.515 59 I N -0.207 120.337 120.570 -0.043 0.000 2.264 59 I HA 0.010 4.180 4.170 -0.000 0.000 0.248 59 I C 2.333 178.402 176.117 -0.080 0.000 1.111 59 I CA 2.222 63.463 61.300 -0.098 0.000 1.382 59 I CB 0.013 37.878 38.000 -0.225 0.000 1.060 59 I HN 0.448 nan 8.210 nan 0.000 0.418 60 A N 0.470 123.259 122.820 -0.053 0.000 2.460 60 A HA 0.531 4.851 4.320 -0.000 0.000 0.258 60 A C 0.802 178.404 177.584 0.031 0.000 1.300 60 A CA 0.398 52.445 52.037 0.017 0.000 0.913 60 A CB -0.657 18.411 19.000 0.113 0.000 1.031 60 A HN 0.662 nan 8.150 nan 0.000 0.512 72 K N 0.775 121.176 120.400 0.002 0.000 2.469 72 K HA -0.009 4.311 4.320 -0.000 0.000 0.274 72 K C 0.924 177.526 176.600 0.003 0.000 0.983 72 K CA -0.366 55.923 56.287 0.005 0.000 0.974 72 K CB 0.406 32.909 32.500 0.005 0.000 0.913 72 K HN 0.575 nan 8.250 nan 0.000 0.493 73 L N 3.420 124.645 121.223 0.002 0.000 2.079 73 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 73 L C 1.491 178.360 176.870 -0.001 0.000 1.081 73 L CA 2.068 56.904 54.840 -0.007 0.000 0.752 73 L CB -0.731 41.321 42.059 -0.012 0.000 0.896 73 L HN 0.964 nan 8.230 nan 0.000 0.433 74 D N -1.937 118.468 120.400 0.009 0.000 2.149 74 D HA -0.139 4.500 4.640 -0.000 0.000 0.201 74 D C 2.073 178.387 176.300 0.023 0.000 0.972 74 D CA 1.248 55.260 54.000 0.020 0.000 0.835 74 D CB -0.882 39.929 40.800 0.019 0.000 0.966 74 D HN 0.219 nan 8.370 nan 0.000 0.476 75 V N 0.498 120.421 119.914 0.015 0.000 2.358 75 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 75 V C 2.533 178.639 176.094 0.020 0.000 1.047 75 V CA 1.367 63.676 62.300 0.016 0.000 1.035 75 V CB -0.593 31.235 31.823 0.009 0.000 0.658 75 V HN 0.176 nan 8.190 nan 0.000 0.452 76 L N 0.082 121.311 121.223 0.009 0.000 2.046 76 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 76 L C 2.508 179.382 176.870 0.007 0.000 1.077 76 L CA 2.267 57.109 54.840 0.003 0.000 0.747 76 L CB -0.722 41.331 42.059 -0.009 0.000 0.896 76 L HN 0.271 nan 8.230 nan 0.000 0.432 77 S N -0.087 115.619 115.700 0.011 0.000 2.370 77 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 77 S C 1.832 176.467 174.600 0.059 0.000 1.033 77 S CA 1.607 59.820 58.200 0.022 0.000 1.011 77 S CB -0.676 62.546 63.200 0.037 0.000 0.852 77 S HN 0.644 nan 8.310 nan 0.000 0.457 78 N N 1.392 120.147 118.700 0.091 0.000 2.142 78 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 78 N C 1.115 176.692 175.510 0.111 0.000 1.023 78 N CA 1.469 54.614 53.050 0.159 0.000 0.852 78 N CB -0.290 38.274 38.487 0.128 0.000 0.998 78 N HN 0.169 nan 8.380 nan 0.000 0.424 79 D N 0.114 120.549 120.400 0.058 0.000 2.097 79 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 79 D C 2.026 178.334 176.300 0.013 0.000 0.989 79 D CA 0.740 54.761 54.000 0.036 0.000 0.827 79 D CB -0.380 40.432 40.800 0.019 0.000 0.966 79 D HN 0.308 nan 8.370 nan 0.000 0.456 80 L N 0.263 121.484 121.223 -0.003 0.000 1.970 80 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 80 L C 2.600 179.429 176.870 -0.069 0.000 1.071 80 L CA 0.888 55.710 54.840 -0.030 0.000 0.751 80 L CB -0.606 41.433 42.059 -0.032 0.000 0.889 80 L HN -0.039 nan 8.230 nan 0.000 0.432 81 V N -0.754 119.092 119.914 -0.114 0.000 2.287 81 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 81 V C 2.621 178.591 176.094 -0.207 0.000 1.053 81 V CA 1.668 63.797 62.300 -0.284 0.000 1.027 81 V CB -0.488 30.948 31.823 -0.646 0.000 0.646 81 V HN 0.367 nan 8.190 nan 0.000 0.447 82 M N 0.150 119.726 119.600 -0.040 0.000 2.073 82 M HA -0.213 4.267 4.480 -0.000 0.000 0.258 82 M C 2.210 178.514 176.300 0.007 0.000 1.070 82 M CA 1.843 57.178 55.300 0.058 0.000 1.103 82 M CB -1.761 30.910 32.600 0.119 0.000 1.321 82 M HN 0.520 nan 8.290 nan 0.000 0.405 83 N N -0.105 118.592 118.700 -0.006 0.000 2.142 83 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 83 N C 1.580 177.079 175.510 -0.019 0.000 1.023 83 N CA 1.210 54.255 53.050 -0.009 0.000 0.852 83 N CB 0.135 38.619 38.487 -0.005 0.000 0.998 83 N HN 0.202 nan 8.380 nan 0.000 0.424 84 M N 0.938 120.513 119.600 -0.043 0.000 2.175 84 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 84 M C 2.278 178.552 176.300 -0.045 0.000 1.063 84 M CA 0.773 56.046 55.300 -0.045 0.000 1.119 84 M CB -1.067 31.488 32.600 -0.075 0.000 1.377 84 M HN 0.169 nan 8.290 nan 0.000 0.415 85 L N -0.388 120.791 121.223 -0.073 0.000 2.027 85 L HA -0.224 4.116 4.340 -0.000 0.000 0.206 85 L C 2.493 179.355 176.870 -0.013 0.000 1.074 85 L CA 1.208 56.016 54.840 -0.053 0.000 0.745 85 L CB -0.638 41.379 42.059 -0.070 0.000 0.898 85 L HN 0.279 nan 8.230 nan 0.000 0.433 86 K N 0.287 120.675 120.400 -0.021 0.000 2.020 86 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 86 K C 2.100 178.646 176.600 -0.090 0.000 1.050 86 K CA 1.947 58.200 56.287 -0.056 0.000 0.929 86 K CB -0.309 32.160 32.500 -0.053 0.000 0.714 86 K HN 0.352 nan 8.250 nan 0.000 0.443 87 S N 0.561 116.257 115.700 -0.007 0.000 2.603 87 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 87 S C 1.770 176.547 174.600 0.296 0.000 0.972 87 S CA 0.996 59.265 58.200 0.114 0.000 0.935 87 S CB -0.216 63.051 63.200 0.113 0.000 0.769 87 S HN 0.295 nan 8.310 nan 0.000 0.536 88 S N 0.700 116.510 115.700 0.184 0.000 2.496 88 S HA 0.164 4.633 4.470 -0.000 0.000 0.224 88 S C 0.766 175.590 174.600 0.373 0.000 0.996 88 S CA -0.051 58.274 58.200 0.209 0.000 0.927 88 S CB -1.163 62.088 63.200 0.085 0.000 0.774 88 S HN 0.529 nan 8.310 nan 0.000 0.524 89 F N -0.269 119.693 119.950 0.019 0.000 3.006 89 F HA -0.302 4.225 4.527 -0.000 0.000 0.289 89 F C 1.374 177.202 175.800 0.047 0.000 0.772 89 F CA 0.359 58.375 58.000 0.027 0.000 1.162 89 F CB -1.539 37.472 39.000 0.018 0.000 1.382 89 F HN 0.441 nan 8.300 nan 0.000 0.406 90 A N -0.794 122.140 122.820 0.189 0.000 2.431 90 A HA 0.433 4.753 4.320 -0.000 0.000 0.239 90 A C 0.918 178.634 177.584 0.220 0.000 1.230 90 A CA 0.837 53.005 52.037 0.217 0.000 0.928 90 A CB 0.117 19.259 19.000 0.238 0.000 1.006 90 A HN 0.330 nan 8.150 nan 0.000 0.520 91 T N -4.342 110.287 114.554 0.125 0.000 2.930 91 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 91 T C 0.563 175.295 174.700 0.053 0.000 1.052 91 T CA -0.036 62.136 62.100 0.119 0.000 1.017 91 T CB 1.443 70.377 68.868 0.110 0.000 1.137 91 T HN 0.673 nan 8.240 nan 0.000 0.511 92 C N -0.099 119.235 119.300 0.058 0.000 3.484 92 C HA 0.657 5.117 4.460 -0.000 0.000 0.543 92 C C -0.104 174.908 174.990 0.036 0.000 1.395 92 C CA -0.344 58.689 59.018 0.025 0.000 2.412 92 C CB -0.509 27.237 27.740 0.010 0.000 3.532 92 C HN 0.668 nan 8.230 nan 0.000 0.584 93 V N 2.323 122.276 119.914 0.066 0.000 2.623 93 V HA 0.570 4.690 4.120 -0.000 0.000 0.304 93 V C -1.004 175.156 176.094 0.110 0.000 1.054 93 V CA -0.164 62.178 62.300 0.069 0.000 0.882 93 V CB 1.806 33.660 31.823 0.053 0.000 1.002 93 V HN 0.397 nan 8.190 nan 0.000 0.424 94 L N 5.081 126.370 121.223 0.110 0.000 2.376 94 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 94 L C -0.824 176.086 176.870 0.068 0.000 0.987 94 L CA -0.761 54.176 54.840 0.162 0.000 0.828 94 L CB 2.155 44.356 42.059 0.237 0.000 1.249 94 L HN 0.345 nan 8.230 nan 0.000 0.409 95 V N 1.994 121.915 119.914 0.011 0.000 2.417 95 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 95 V C -0.081 175.747 176.094 -0.444 0.000 1.024 95 V CA -0.259 61.977 62.300 -0.107 0.000 0.861 95 V CB 1.866 33.680 31.823 -0.016 0.000 0.985 95 V HN 0.798 nan 8.190 nan 0.000 0.436 96 S N 2.680 118.073 115.700 -0.511 0.000 2.526 96 S HA 0.344 4.813 4.470 -0.000 0.000 0.293 96 S C 0.740 174.986 174.600 -0.590 0.000 1.092 96 S CA -0.510 57.162 58.200 -0.880 0.000 0.980 96 S CB 1.912 64.647 63.200 -0.776 0.000 1.048 96 S HN 0.827 nan 8.310 nan 0.000 0.483 97 E N 2.029 121.662 120.200 -0.944 0.000 2.267 97 E HA -0.132 4.217 4.350 -0.000 0.000 0.197 97 E C 0.779 177.181 176.600 -0.329 0.000 0.998 97 E CA 1.170 57.068 56.400 -0.836 0.000 0.830 97 E CB 0.147 29.357 29.700 -0.816 0.000 0.751 97 E HN 0.681 nan 8.360 nan 0.000 0.491 98 E N 0.589 120.634 120.200 -0.257 0.000 2.371 98 E HA -0.000 4.349 4.350 -0.000 0.000 0.194 98 E C -0.194 176.343 176.600 -0.106 0.000 1.012 98 E CA 0.350 56.668 56.400 -0.137 0.000 0.860 98 E CB 0.235 29.892 29.700 -0.072 0.000 0.811 98 E HN 0.248 nan 8.360 nan 0.000 0.502 99 D N 0.429 120.772 120.400 -0.095 0.000 2.256 99 D HA 0.078 4.718 4.640 -0.000 0.000 0.246 99 D C 0.807 177.095 176.300 -0.019 0.000 1.042 99 D CA -0.274 53.697 54.000 -0.048 0.000 0.841 99 D CB 2.227 43.020 40.800 -0.012 0.000 1.223 99 D HN -0.146 nan 8.370 nan 0.000 0.470 100 K N 1.273 121.598 120.400 -0.126 0.000 2.057 100 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 100 K C 0.238 176.687 176.600 -0.252 0.000 1.049 100 K CA 1.065 57.198 56.287 -0.257 0.000 0.931 100 K CB 0.265 32.481 32.500 -0.472 0.000 0.714 100 K HN 0.469 nan 8.250 nan 0.000 0.440 101 H N -0.897 118.240 119.070 0.112 0.000 2.573 101 H HA 0.361 4.917 4.556 -0.000 0.000 0.351 101 H C -0.658 174.699 175.328 0.047 0.000 1.163 101 H CA -0.620 55.474 56.048 0.075 0.000 1.205 101 H CB 1.584 31.371 29.762 0.041 0.000 1.605 101 H HN 0.202 nan 8.280 nan 0.000 0.525 102 A N 2.002 124.906 122.820 0.140 0.000 2.462 102 A HA 0.244 4.564 4.320 -0.000 0.000 0.243 102 A C 0.051 177.681 177.584 0.077 0.000 1.076 102 A CA -0.231 51.845 52.037 0.066 0.000 0.773 102 A CB -0.320 18.701 19.000 0.036 0.000 1.010 102 A HN 0.427 nan 8.150 nan 0.000 0.493 103 I N 2.750 123.356 120.570 0.061 0.000 2.365 103 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 103 I C -0.153 175.992 176.117 0.047 0.000 1.004 103 I CA -0.263 61.073 61.300 0.059 0.000 1.311 103 I CB 1.199 39.239 38.000 0.067 0.000 1.401 103 I HN 0.344 nan 8.210 nan 0.000 0.491 104 I N 7.699 128.288 120.570 0.031 0.000 2.312 104 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 104 I C 0.127 176.247 176.117 0.005 0.000 1.008 104 I CA -0.718 60.593 61.300 0.017 0.000 1.226 104 I CB 0.863 38.867 38.000 0.006 0.000 1.371 104 I HN 0.077 nan 8.210 nan 0.000 0.468 105 V N 6.680 126.594 119.914 -0.000 0.000 2.673 105 V HA -0.040 4.080 4.120 -0.000 0.000 0.303 105 V C 1.038 177.105 176.094 -0.045 0.000 1.046 105 V CA -0.571 61.712 62.300 -0.028 0.000 1.126 105 V CB -0.011 31.788 31.823 -0.041 0.000 0.934 105 V HN 0.867 nan 8.190 nan 0.000 0.487 106 E N 7.492 127.655 120.200 -0.061 0.000 2.442 106 E HA 0.030 4.380 4.350 -0.000 0.000 0.262 106 E C -1.687 174.869 176.600 -0.074 0.000 1.004 106 E CA -1.083 55.282 56.400 -0.059 0.000 0.928 106 E CB 0.180 29.843 29.700 -0.062 0.000 0.937 106 E HN 0.436 nan 8.360 nan 0.000 0.446 107 P HA -0.268 nan 4.420 nan 0.000 0.218 107 P C 0.588 177.858 177.300 -0.049 0.000 1.154 107 P CA 1.687 64.763 63.100 -0.040 0.000 0.872 107 P CB 0.063 31.750 31.700 -0.021 0.000 0.790 108 E N -0.432 119.734 120.200 -0.055 0.000 2.472 108 E HA -0.092 4.258 4.350 -0.000 0.000 0.200 108 E C 1.202 177.701 176.600 -0.169 0.000 1.046 108 E CA 0.642 57.019 56.400 -0.038 0.000 0.871 108 E CB -0.193 29.509 29.700 0.003 0.000 0.806 108 E HN 0.441 nan 8.360 nan 0.000 0.533 109 K N 0.276 120.477 120.400 -0.332 0.000 2.447 109 K HA 0.187 4.507 4.320 -0.000 0.000 0.205 109 K C -0.035 176.338 176.600 -0.377 0.000 1.059 109 K CA -0.229 55.608 56.287 -0.751 0.000 1.065 109 K CB 0.891 32.931 32.500 -0.767 0.000 0.885 109 K HN -0.129 nan 8.250 nan 0.000 0.545 110 R N 1.053 121.457 120.500 -0.160 0.000 2.442 110 R HA 0.186 4.526 4.340 -0.000 0.000 0.291 110 R C 0.442 176.738 176.300 -0.006 0.000 1.069 110 R CA 0.008 56.069 56.100 -0.065 0.000 1.022 110 R CB 0.895 31.173 30.300 -0.038 0.000 0.976 110 R HN 0.135 nan 8.270 nan 0.000 0.443 111 G N 0.647 109.455 108.800 0.014 0.000 3.013 111 G HA2 0.227 4.187 3.960 -0.000 0.000 0.278 111 G HA3 0.227 4.187 3.960 -0.000 0.000 0.278 111 G C -0.085 174.801 174.900 -0.023 0.000 1.353 111 G CA -0.734 44.390 45.100 0.040 0.000 1.043 111 G HN 0.630 nan 8.290 nan 0.000 0.523 112 K N -1.154 119.167 120.400 -0.132 0.000 2.404 112 K HA 0.216 4.536 4.320 -0.000 0.000 0.194 112 K C -0.748 175.636 176.600 -0.359 0.000 1.023 112 K CA 0.021 56.147 56.287 -0.268 0.000 1.094 112 K CB 0.067 32.347 32.500 -0.367 0.000 0.841 112 K HN 0.330 nan 8.250 nan 0.000 0.523 113 Y N 0.806 121.134 120.300 0.047 0.000 2.419 113 Y HA 0.367 4.917 4.550 -0.000 0.000 0.328 113 Y C 0.037 175.985 175.900 0.081 0.000 1.162 113 Y CA -1.310 56.829 58.100 0.064 0.000 1.174 113 Y CB 1.763 40.254 38.460 0.052 0.000 1.228 113 Y HN -0.299 nan 8.280 nan 0.000 0.473 114 V N 3.452 123.550 119.914 0.307 0.000 2.417 114 V HA 0.554 4.674 4.120 -0.000 0.000 0.291 114 V C -0.764 175.507 176.094 0.294 0.000 1.024 114 V CA -0.894 61.555 62.300 0.248 0.000 0.861 114 V CB 1.489 33.438 31.823 0.210 0.000 0.985 114 V HN 0.507 nan 8.190 nan 0.000 0.436 115 V N 3.308 123.383 119.914 0.269 0.000 2.487 115 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 115 V C -0.345 175.971 176.094 0.371 0.000 1.028 115 V CA -0.466 62.021 62.300 0.311 0.000 0.860 115 V CB 1.764 33.755 31.823 0.281 0.000 0.991 115 V HN 0.975 nan 8.190 nan 0.000 0.427 116 C N 6.222 125.746 119.300 0.373 0.000 2.322 116 C HA 0.918 5.378 4.460 -0.000 0.000 0.324 116 C C -0.286 174.948 174.990 0.406 0.000 1.284 116 C CA -0.820 58.382 59.018 0.306 0.000 1.606 116 C CB -0.272 27.654 27.740 0.310 0.000 2.251 116 C HN 0.875 nan 8.230 nan 0.000 0.502 117 F N 0.243 120.321 119.950 0.212 0.000 2.686 117 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 117 F C -1.240 174.564 175.800 0.005 0.000 1.128 117 F CA -0.992 57.116 58.000 0.180 0.000 0.946 117 F CB 1.113 40.216 39.000 0.172 0.000 1.336 117 F HN 0.320 nan 8.300 nan 0.000 0.457 118 D N 3.163 123.711 120.400 0.246 0.000 2.453 118 D HA 0.374 5.014 4.640 -0.000 0.000 0.238 118 D C -1.833 174.644 176.300 0.295 0.000 1.088 118 D CA -2.602 51.434 54.000 0.060 0.000 0.854 118 D CB 2.126 42.985 40.800 0.099 0.000 1.076 118 D HN 0.296 nan 8.370 nan 0.000 0.533 119 P HA -0.106 nan 4.420 nan 0.000 0.215 119 P C 0.446 177.884 177.300 0.230 0.000 1.153 119 P CA 0.507 63.806 63.100 0.333 0.000 0.853 119 P CB 0.821 32.706 31.700 0.309 0.000 0.788 120 L N 0.185 121.510 121.223 0.169 0.000 2.489 120 L HA 0.373 4.713 4.340 -0.000 0.000 0.257 120 L C -1.021 175.926 176.870 0.128 0.000 1.215 120 L CA -0.985 53.951 54.840 0.161 0.000 0.915 120 L CB 0.529 42.646 42.059 0.097 0.000 1.146 120 L HN -0.290 nan 8.230 nan 0.000 0.494 121 D N 2.563 123.047 120.400 0.141 0.000 2.417 121 D HA 0.451 5.090 4.640 -0.000 0.000 0.250 121 D C 1.326 177.678 176.300 0.086 0.000 1.166 121 D CA 1.606 55.666 54.000 0.101 0.000 0.881 121 D CB 0.875 41.726 40.800 0.085 0.000 1.164 121 D HN 0.802 nan 8.370 nan 0.000 0.467 122 G N 2.618 111.460 108.800 0.072 0.000 2.141 122 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 122 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 122 G C 1.090 176.027 174.900 0.061 0.000 0.982 122 G CA 0.757 45.894 45.100 0.062 0.000 0.662 122 G HN 0.852 nan 8.290 nan 0.000 0.527 123 S N -0.288 115.449 115.700 0.062 0.000 2.474 123 S HA 0.059 4.529 4.470 -0.000 0.000 0.235 123 S C 2.205 176.830 174.600 0.042 0.000 0.997 123 S CA 1.681 59.911 58.200 0.050 0.000 0.949 123 S CB -0.118 63.109 63.200 0.045 0.000 0.766 123 S HN 0.599 nan 8.310 nan 0.000 0.517 124 S N 2.575 118.303 115.700 0.046 0.000 2.399 124 S HA 0.005 4.474 4.470 -0.000 0.000 0.231 124 S C 1.109 175.734 174.600 0.043 0.000 1.022 124 S CA 0.918 59.144 58.200 0.044 0.000 0.983 124 S CB -0.423 62.809 63.200 0.054 0.000 0.803 124 S HN 0.718 nan 8.310 nan 0.000 0.480 125 N N 0.589 119.315 118.700 0.044 0.000 2.458 125 N HA 0.325 5.065 4.740 -0.000 0.000 0.274 125 N C 0.640 176.171 175.510 0.034 0.000 1.242 125 N CA -0.019 53.055 53.050 0.039 0.000 0.904 125 N CB 0.374 38.885 38.487 0.040 0.000 1.206 125 N HN 0.291 nan 8.380 nan 0.000 0.510 126 I N 0.190 120.781 120.570 0.034 0.000 2.761 126 I HA -0.149 4.021 4.170 -0.000 0.000 0.261 126 I C 1.105 177.238 176.117 0.027 0.000 1.198 126 I CA 1.061 62.380 61.300 0.031 0.000 1.482 126 I CB 0.202 38.220 38.000 0.030 0.000 1.100 126 I HN 0.142 nan 8.210 nan 0.000 0.445 127 D N 0.938 121.354 120.400 0.027 0.000 2.178 127 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 127 D C 1.992 178.305 176.300 0.021 0.000 0.980 127 D CA 1.651 55.666 54.000 0.025 0.000 0.842 127 D CB -0.189 40.626 40.800 0.026 0.000 0.948 127 D HN 0.595 nan 8.370 nan 0.000 0.472 128 C N -0.155 119.157 119.300 0.021 0.000 2.673 128 C HA 0.394 4.854 4.460 -0.000 0.000 0.274 128 C C 1.504 176.504 174.990 0.017 0.000 1.276 128 C CA -0.588 58.441 59.018 0.018 0.000 1.701 128 C CB -1.442 26.309 27.740 0.018 0.000 1.836 128 C HN 0.360 nan 8.230 nan 0.000 0.596 129 L N -0.723 120.511 121.223 0.019 0.000 4.040 129 L HA -0.160 4.180 4.340 -0.000 0.000 0.410 129 L C 0.676 177.561 176.870 0.025 0.000 1.187 129 L CA 0.327 55.179 54.840 0.020 0.000 0.956 129 L CB -2.129 39.938 42.059 0.014 0.000 2.022 129 L HN 0.534 nan 8.230 nan 0.000 0.897 130 V N 0.400 120.329 119.914 0.025 0.000 3.096 130 V HA 0.211 4.331 4.120 -0.000 0.000 0.306 130 V C 1.343 177.459 176.094 0.037 0.000 1.088 130 V CA 0.470 62.784 62.300 0.024 0.000 1.129 130 V CB 1.817 33.649 31.823 0.015 0.000 1.014 130 V HN 0.341 nan 8.190 nan 0.000 0.486 131 S N 3.540 119.261 115.700 0.035 0.000 2.558 131 S HA 0.347 4.817 4.470 -0.000 0.000 0.288 131 S C -0.285 174.357 174.600 0.069 0.000 1.318 131 S CA 0.199 58.432 58.200 0.055 0.000 1.056 131 S CB 0.744 63.962 63.200 0.031 0.000 0.853 131 S HN 1.161 nan 8.310 nan 0.000 0.505 132 V N -0.151 119.844 119.914 0.135 0.000 3.160 132 V HA 1.102 5.222 4.120 -0.000 0.000 0.310 132 V C 0.143 176.398 176.094 0.268 0.000 1.181 132 V CA -0.485 61.919 62.300 0.173 0.000 1.047 132 V CB 1.739 33.672 31.823 0.182 0.000 1.068 132 V HN 0.976 nan 8.190 nan 0.000 0.441 133 G N -0.273 108.672 108.800 0.242 0.000 2.663 133 G HA2 0.662 4.622 3.960 -0.000 0.000 0.299 133 G HA3 0.662 4.622 3.960 -0.000 0.000 0.299 133 G C -1.264 173.787 174.900 0.252 0.000 1.372 133 G CA -0.350 44.833 45.100 0.138 0.000 0.781 133 G HN 0.915 nan 8.290 nan 0.000 0.491 134 T N 0.826 115.493 114.554 0.189 0.000 2.812 134 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 134 T C -0.299 174.576 174.700 0.293 0.000 0.990 134 T CA -0.109 62.162 62.100 0.285 0.000 0.960 134 T CB 0.998 70.061 68.868 0.324 0.000 0.948 134 T HN 0.416 nan 8.240 nan 0.000 0.438 135 I N 4.307 125.056 120.570 0.298 0.000 2.493 135 I HA 0.722 4.892 4.170 -0.000 0.000 0.298 135 I C -0.824 175.514 176.117 0.368 0.000 0.998 135 I CA -1.184 60.260 61.300 0.240 0.000 1.137 135 I CB 1.550 39.640 38.000 0.150 0.000 1.310 135 I HN 0.645 nan 8.210 nan 0.000 0.445 136 F N 2.299 122.357 119.950 0.179 0.000 2.619 136 F HA 0.902 5.429 4.527 -0.000 0.000 0.308 136 F C -0.510 175.338 175.800 0.080 0.000 1.097 136 F CA -0.912 57.191 58.000 0.171 0.000 0.953 136 F CB 1.600 40.655 39.000 0.092 0.000 1.287 136 F HN 0.429 nan 8.300 nan 0.000 0.446 137 G N 2.573 111.512 108.800 0.231 0.000 2.687 137 G HA2 0.669 4.629 3.960 -0.000 0.000 0.301 137 G HA3 0.669 4.629 3.960 -0.000 0.000 0.301 137 G C -1.819 173.056 174.900 -0.041 0.000 1.416 137 G CA -0.898 44.181 45.100 -0.035 0.000 1.005 137 G HN 0.793 nan 8.290 nan 0.000 0.509 138 I N 1.683 122.121 120.570 -0.221 0.000 2.406 138 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 138 I C -0.934 174.994 176.117 -0.314 0.000 0.999 138 I CA -0.816 60.395 61.300 -0.149 0.000 1.124 138 I CB 1.667 39.603 38.000 -0.106 0.000 1.289 138 I HN 0.376 nan 8.210 nan 0.000 0.441 139 Y N 4.087 124.452 120.300 0.109 0.000 2.562 139 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 139 Y C 0.081 176.127 175.900 0.244 0.000 1.025 139 Y CA -0.905 57.267 58.100 0.119 0.000 1.082 139 Y CB 1.588 40.089 38.460 0.067 0.000 1.264 139 Y HN 0.414 nan 8.280 nan 0.000 0.478 140 R N 1.988 122.703 120.500 0.360 0.000 2.312 140 R HA 0.259 4.598 4.340 -0.000 0.000 0.311 140 R C -0.511 175.841 176.300 0.087 0.000 1.004 140 R CA -0.844 55.358 56.100 0.171 0.000 0.902 140 R CB 0.801 31.163 30.300 0.102 0.000 1.073 140 R HN 0.693 nan 8.270 nan 0.000 0.457 141 K N 3.818 124.221 120.400 0.004 0.000 2.453 141 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 141 K C 0.627 177.218 176.600 -0.015 0.000 1.045 141 K CA 0.488 56.773 56.287 -0.003 0.000 1.059 141 K CB 0.701 33.185 32.500 -0.027 0.000 0.901 141 K HN 0.544 nan 8.250 nan 0.000 0.475 142 K N 2.344 122.739 120.400 -0.008 0.000 2.128 142 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 142 K C 0.607 177.197 176.600 -0.017 0.000 1.050 142 K CA 0.314 56.595 56.287 -0.010 0.000 0.966 142 K CB 0.200 32.694 32.500 -0.011 0.000 0.759 142 K HN 0.537 nan 8.250 nan 0.000 0.454 143 S N -0.161 115.527 115.700 -0.021 0.000 2.617 143 S HA 0.043 4.513 4.470 -0.000 0.000 0.269 143 S C 0.821 175.409 174.600 -0.020 0.000 1.292 143 S CA -0.150 58.038 58.200 -0.020 0.000 1.010 143 S CB 1.340 64.526 63.200 -0.022 0.000 0.944 143 S HN 0.426 nan 8.310 nan 0.000 0.536 144 T N -0.002 114.542 114.554 -0.017 0.000 3.069 144 T HA 0.243 4.593 4.350 -0.000 0.000 0.252 144 T C -0.093 174.598 174.700 -0.015 0.000 1.053 144 T CA -0.446 61.644 62.100 -0.017 0.000 0.964 144 T CB -0.262 68.597 68.868 -0.014 0.000 1.005 144 T HN 0.473 nan 8.240 nan 0.000 0.532 145 D N 2.391 122.782 120.400 -0.015 0.000 2.360 145 D HA 0.172 4.812 4.640 -0.000 0.000 0.242 145 D C 0.533 176.825 176.300 -0.013 0.000 1.184 145 D CA -0.224 53.768 54.000 -0.013 0.000 0.930 145 D CB 0.428 41.220 40.800 -0.014 0.000 1.161 145 D HN 0.156 nan 8.370 nan 0.000 0.447 146 E N 1.645 121.837 120.200 -0.012 0.000 2.608 146 E HA -0.008 4.342 4.350 -0.000 0.000 0.259 146 E C -1.959 174.634 176.600 -0.012 0.000 0.951 146 E CA -0.757 55.636 56.400 -0.012 0.000 0.945 146 E CB -0.105 29.588 29.700 -0.012 0.000 0.916 146 E HN 0.225 nan 8.360 nan 0.000 0.477 147 P HA -0.069 nan 4.420 nan 0.000 0.264 147 P C -0.438 176.859 177.300 -0.006 0.000 1.183 147 P CA 0.323 63.418 63.100 -0.007 0.000 0.763 147 P CB 0.682 32.379 31.700 -0.004 0.000 0.807 148 S N 0.753 116.450 115.700 -0.005 0.000 2.688 148 S HA 0.200 4.670 4.470 -0.000 0.000 0.275 148 S C 1.108 175.706 174.600 -0.004 0.000 1.175 148 S CA -0.462 57.735 58.200 -0.005 0.000 0.818 148 S CB 1.117 64.311 63.200 -0.010 0.000 1.157 148 S HN 0.496 nan 8.310 nan 0.000 0.482 149 E N 0.829 121.028 120.200 -0.001 0.000 2.267 149 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 149 E C 1.228 177.813 176.600 -0.026 0.000 0.998 149 E CA 1.059 57.456 56.400 -0.006 0.000 0.830 149 E CB -0.430 29.273 29.700 0.006 0.000 0.751 149 E HN 0.638 nan 8.360 nan 0.000 0.491 150 K N 0.581 120.965 120.400 -0.026 0.000 2.280 150 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 150 K C 1.351 177.918 176.600 -0.055 0.000 1.047 150 K CA 1.229 57.493 56.287 -0.040 0.000 0.942 150 K CB 0.032 32.514 32.500 -0.031 0.000 0.739 150 K HN 0.237 nan 8.250 nan 0.000 0.457 151 D N 0.708 121.083 120.400 -0.042 0.000 2.348 151 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 151 D C 1.402 177.654 176.300 -0.079 0.000 0.970 151 D CA 0.683 54.655 54.000 -0.047 0.000 0.889 151 D CB 0.253 41.044 40.800 -0.015 0.000 0.912 151 D HN 0.224 nan 8.370 nan 0.000 0.524 152 A N 0.134 122.905 122.820 -0.082 0.000 2.267 152 A HA 0.148 4.468 4.320 -0.000 0.000 0.213 152 A C 1.334 178.794 177.584 -0.206 0.000 1.192 152 A CA -0.179 51.789 52.037 -0.115 0.000 0.851 152 A CB -0.015 18.961 19.000 -0.040 0.000 0.881 152 A HN 0.117 nan 8.150 nan 0.000 0.494 153 L N 1.545 122.664 121.223 -0.173 0.000 2.583 153 L HA 0.180 4.520 4.340 -0.000 0.000 0.239 153 L C -0.309 176.433 176.870 -0.212 0.000 1.347 153 L CA -0.024 54.714 54.840 -0.170 0.000 1.246 153 L CB -0.427 41.568 42.059 -0.106 0.000 1.496 153 L HN 0.431 nan 8.230 nan 0.000 0.413 154 Q N 1.939 121.518 119.800 -0.368 0.000 2.345 154 Q HA 0.472 4.812 4.340 -0.000 0.000 0.268 154 Q C -2.370 173.456 176.000 -0.290 0.000 1.054 154 Q CA -2.127 53.454 55.803 -0.369 0.000 0.835 154 Q CB 2.282 30.679 28.738 -0.568 0.000 1.339 154 Q HN 0.087 nan 8.270 nan 0.000 0.447 155 P HA -0.042 nan 4.420 nan 0.000 0.271 155 P C 0.474 177.845 177.300 0.118 0.000 1.216 155 P CA 0.172 63.269 63.100 -0.004 0.000 0.776 155 P CB 0.787 32.497 31.700 0.016 0.000 0.881 156 G N 2.983 111.886 108.800 0.171 0.000 2.532 156 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.222 156 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.222 156 G C 1.599 176.633 174.900 0.225 0.000 1.102 156 G CA 0.434 45.688 45.100 0.258 0.000 0.742 156 G HN 0.424 nan 8.290 nan 0.000 0.577 157 R N 0.716 121.324 120.500 0.180 0.000 2.241 157 R HA -0.006 4.333 4.340 -0.000 0.000 0.224 157 R C 1.447 177.852 176.300 0.175 0.000 1.101 157 R CA 1.024 57.223 56.100 0.165 0.000 0.995 157 R CB -0.283 30.085 30.300 0.113 0.000 0.870 157 R HN 0.280 nan 8.270 nan 0.000 0.463 158 N N -0.434 118.401 118.700 0.224 0.000 2.336 158 N HA 0.066 4.805 4.740 -0.000 0.000 0.189 158 N C -0.383 175.258 175.510 0.220 0.000 1.113 158 N CA 0.050 53.243 53.050 0.237 0.000 0.858 158 N CB 0.139 38.769 38.487 0.238 0.000 0.970 158 N HN 0.168 nan 8.380 nan 0.000 0.471 159 L N 0.558 121.774 121.223 -0.012 0.000 2.525 159 L HA -0.031 4.309 4.340 -0.000 0.000 0.278 159 L C 1.432 178.078 176.870 -0.373 0.000 1.218 159 L CA -0.125 54.383 54.840 -0.554 0.000 0.878 159 L CB 0.867 42.297 42.059 -1.050 0.000 1.127 159 L HN -0.070 nan 8.230 nan 0.000 0.492 160 V N 2.865 122.597 119.914 -0.303 0.000 2.825 160 V HA 0.225 4.345 4.120 -0.000 0.000 0.246 160 V C 0.663 176.678 176.094 -0.132 0.000 1.068 160 V CA 1.206 63.443 62.300 -0.104 0.000 1.088 160 V CB 0.332 32.159 31.823 0.007 0.000 0.733 160 V HN 0.878 nan 8.190 nan 0.000 0.468 161 A N -1.095 121.557 122.820 -0.280 0.000 2.605 161 A HA 0.903 5.223 4.320 -0.000 0.000 0.294 161 A C -1.051 176.398 177.584 -0.224 0.000 1.062 161 A CA 0.162 52.122 52.037 -0.127 0.000 0.682 161 A CB 1.475 20.474 19.000 -0.002 0.000 1.278 161 A HN 0.805 nan 8.150 nan 0.000 0.410 162 A N -0.417 122.356 122.820 -0.079 0.000 2.601 162 A HA 1.066 5.386 4.320 -0.000 0.000 0.291 162 A C -0.037 177.310 177.584 -0.394 0.000 1.075 162 A CA 0.210 52.099 52.037 -0.246 0.000 0.671 162 A CB 0.870 19.708 19.000 -0.271 0.000 1.277 162 A HN 2.844 nan 8.150 nan 0.000 0.417 163 G N -1.293 106.868 108.800 -1.066 0.000 2.336 163 G HA2 0.685 4.645 3.960 -0.000 0.000 0.286 163 G HA3 0.685 4.645 3.960 -0.000 0.000 0.286 163 G C -1.385 172.899 174.900 -1.028 0.000 1.269 163 G CA 0.545 45.101 45.100 -0.907 0.000 0.873 163 G HN 2.349 nan 8.290 nan 0.000 0.494 164 Y N -2.756 117.282 120.300 -0.437 0.000 2.713 164 Y HA 0.841 5.391 4.550 -0.000 0.000 0.335 164 Y C -0.429 175.442 175.900 -0.049 0.000 1.222 164 Y CA -1.252 56.756 58.100 -0.154 0.000 1.061 164 Y CB 1.142 39.500 38.460 -0.170 0.000 1.314 164 Y HN 1.546 nan 8.280 nan 0.000 0.453 165 A N 2.074 124.946 122.820 0.087 0.000 2.318 165 A HA 0.695 5.015 4.320 -0.000 0.000 0.317 165 A C -2.008 175.354 177.584 -0.370 0.000 1.159 165 A CA -0.666 51.249 52.037 -0.203 0.000 0.799 165 A CB 1.199 20.045 19.000 -0.256 0.000 1.194 165 A HN 0.912 nan 8.150 nan 0.000 0.479 166 L N 2.916 123.942 121.223 -0.329 0.000 2.287 166 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 166 L C -1.584 175.071 176.870 -0.358 0.000 1.022 166 L CA -0.351 54.308 54.840 -0.302 0.000 0.814 166 L CB 0.510 42.448 42.059 -0.202 0.000 1.217 166 L HN 0.555 nan 8.230 nan 0.000 0.420 167 Y N 5.510 125.837 120.300 0.046 0.000 2.907 167 Y HA 0.641 5.191 4.550 -0.000 0.000 0.332 167 Y C 0.923 176.838 175.900 0.024 0.000 1.211 167 Y CA -0.165 57.960 58.100 0.041 0.000 1.387 167 Y CB 0.439 38.925 38.460 0.044 0.000 1.396 167 Y HN 0.745 nan 8.280 nan 0.000 0.519 168 G N 0.245 109.104 108.800 0.098 0.000 3.194 168 G HA2 0.159 4.119 3.960 -0.000 0.000 0.160 168 G HA3 0.159 4.119 3.960 -0.000 0.000 0.160 168 G C 1.061 176.002 174.900 0.068 0.000 1.267 168 G CA -0.019 45.123 45.100 0.070 0.000 0.962 168 G HN 0.376 nan 8.290 nan 0.000 0.612 169 S N -0.485 115.247 115.700 0.053 0.000 2.400 169 S HA 0.256 4.726 4.470 -0.000 0.000 0.232 169 S C 1.013 175.641 174.600 0.047 0.000 1.025 169 S CA 1.348 59.576 58.200 0.047 0.000 0.993 169 S CB -0.367 62.859 63.200 0.044 0.000 0.808 169 S HN 1.384 nan 8.310 nan 0.000 0.478 170 A N 0.001 122.852 122.820 0.050 0.000 2.532 170 A HA 0.705 5.025 4.320 -0.000 0.000 0.290 170 A C -0.573 177.050 177.584 0.065 0.000 1.143 170 A CA -0.712 51.356 52.037 0.052 0.000 0.728 170 A CB 1.162 20.187 19.000 0.042 0.000 1.317 170 A HN 0.126 nan 8.150 nan 0.000 0.414 171 T N 1.716 116.323 114.554 0.088 0.000 2.749 171 T HA 0.564 4.914 4.350 -0.000 0.000 0.287 171 T C -0.346 174.436 174.700 0.137 0.000 0.970 171 T CA 0.125 62.298 62.100 0.122 0.000 0.980 171 T CB 0.290 69.291 68.868 0.222 0.000 0.924 171 T HN 0.616 nan 8.240 nan 0.000 0.456 172 M N 4.689 124.313 119.600 0.042 0.000 2.464 172 M HA 0.637 5.116 4.480 -0.000 0.000 0.308 172 M C -1.937 174.305 176.300 -0.096 0.000 1.127 172 M CA -0.997 54.321 55.300 0.030 0.000 0.913 172 M CB 1.888 34.439 32.600 -0.083 0.000 1.689 172 M HN 0.518 nan 8.290 nan 0.000 0.445 173 L N 5.472 126.611 121.223 -0.140 0.000 2.298 173 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 173 L C -1.619 175.096 176.870 -0.257 0.000 1.013 173 L CA -0.775 53.865 54.840 -0.333 0.000 0.824 173 L CB 1.617 43.225 42.059 -0.750 0.000 1.221 173 L HN 0.581 nan 8.230 nan 0.000 0.418 174 V N 6.022 125.643 119.914 -0.488 0.000 2.370 174 V HA 0.336 4.456 4.120 -0.000 0.000 0.279 174 V C -0.227 175.674 176.094 -0.323 0.000 1.029 174 V CA -0.495 61.524 62.300 -0.468 0.000 0.870 174 V CB 1.505 32.800 31.823 -0.879 0.000 0.984 174 V HN 0.526 nan 8.190 nan 0.000 0.451 175 L N 5.535 126.710 121.223 -0.080 0.000 2.333 175 L HA 0.916 5.256 4.340 -0.000 0.000 0.280 175 L C 0.010 176.915 176.870 0.059 0.000 1.004 175 L CA -0.277 54.584 54.840 0.035 0.000 0.820 175 L CB 1.404 43.533 42.059 0.117 0.000 1.247 175 L HN 0.699 nan 8.230 nan 0.000 0.416 176 A N 6.397 129.271 122.820 0.090 0.000 2.355 176 A HA 0.936 5.256 4.320 -0.000 0.000 0.317 176 A C -0.728 177.039 177.584 0.305 0.000 1.094 176 A CA -0.556 51.561 52.037 0.133 0.000 0.764 176 A CB 1.126 20.166 19.000 0.067 0.000 1.230 176 A HN 0.806 nan 8.150 nan 0.000 0.448 177 M N 0.207 119.945 119.600 0.231 0.000 3.079 177 M HA 0.253 4.733 4.480 -0.000 0.000 0.277 177 M C 0.199 176.593 176.300 0.158 0.000 1.317 177 M CA -0.622 54.842 55.300 0.274 0.000 0.793 177 M CB 1.426 34.143 32.600 0.195 0.000 1.690 177 M HN 0.781 nan 8.290 nan 0.000 0.451 178 D N 0.558 121.057 120.400 0.164 0.000 2.158 178 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 178 D C 1.739 178.066 176.300 0.045 0.000 0.995 178 D CA 1.971 56.026 54.000 0.092 0.000 0.846 178 D CB 0.138 40.994 40.800 0.094 0.000 0.941 178 D HN 0.673 nan 8.370 nan 0.000 0.456 179 C N -1.507 117.831 119.300 0.064 0.000 2.511 179 C HA 0.616 5.076 4.460 -0.000 0.000 0.277 179 C C 1.306 176.328 174.990 0.054 0.000 1.451 179 C CA 0.041 59.094 59.018 0.058 0.000 1.735 179 C CB -1.261 26.525 27.740 0.076 0.000 1.704 179 C HN 0.416 nan 8.230 nan 0.000 0.571 180 G N -0.454 108.365 108.800 0.031 0.000 2.343 180 G HA2 0.259 4.219 3.960 -0.000 0.000 0.562 180 G HA3 0.259 4.219 3.960 -0.000 0.000 0.562 180 G C -1.195 173.708 174.900 0.005 0.000 1.269 180 G CA -0.239 44.860 45.100 -0.002 0.000 1.011 180 G HN 0.733 nan 8.290 nan 0.000 0.498 181 V N 0.705 120.599 119.914 -0.032 0.000 2.513 181 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 181 V C 0.055 176.091 176.094 -0.097 0.000 1.035 181 V CA -0.767 61.502 62.300 -0.051 0.000 0.889 181 V CB 1.659 33.438 31.823 -0.074 0.000 0.988 181 V HN 0.764 nan 8.190 nan 0.000 0.440 182 N N 1.822 120.438 118.700 -0.140 0.000 2.260 182 N HA 0.626 5.366 4.740 -0.000 0.000 0.293 182 N C -1.399 173.883 175.510 -0.380 0.000 1.058 182 N CA -0.472 52.371 53.050 -0.345 0.000 0.824 182 N CB 1.906 40.047 38.487 -0.577 0.000 1.551 182 N HN 0.631 nan 8.380 nan 0.000 0.475 183 C N 1.881 120.874 119.300 -0.511 0.000 2.351 183 C HA 0.594 5.054 4.460 -0.000 0.000 0.326 183 C C -0.918 173.739 174.990 -0.555 0.000 1.272 183 C CA -0.784 58.020 59.018 -0.356 0.000 1.650 183 C CB -1.060 26.573 27.740 -0.178 0.000 2.257 183 C HN 0.585 nan 8.230 nan 0.000 0.505 184 F N 2.586 122.436 119.950 -0.168 0.000 2.520 184 F HA 0.612 5.139 4.527 -0.000 0.000 0.322 184 F C 0.141 175.989 175.800 0.080 0.000 1.103 184 F CA -0.903 57.057 58.000 -0.066 0.000 0.926 184 F CB 1.325 40.257 39.000 -0.113 0.000 1.154 184 F HN 0.359 nan 8.300 nan 0.000 0.453 185 M N 3.803 123.568 119.600 0.276 0.000 2.209 185 M HA 0.474 4.954 4.480 -0.000 0.000 0.355 185 M C -1.319 175.130 176.300 0.248 0.000 1.171 185 M CA -0.885 54.547 55.300 0.220 0.000 1.069 185 M CB 1.106 33.762 32.600 0.094 0.000 1.622 185 M HN 0.530 nan 8.290 nan 0.000 0.459 186 L N 5.270 126.588 121.223 0.159 0.000 2.315 186 L HA 0.314 4.654 4.340 -0.000 0.000 0.283 186 L C -0.694 176.101 176.870 -0.126 0.000 1.089 186 L CA 0.432 55.142 54.840 -0.216 0.000 0.833 186 L CB 0.204 42.035 42.059 -0.379 0.000 1.170 186 L HN 0.618 nan 8.230 nan 0.000 0.442 187 D N 7.639 127.958 120.400 -0.136 0.000 2.411 187 D HA 0.221 4.861 4.640 -0.000 0.000 0.225 187 D C -1.720 174.519 176.300 -0.102 0.000 1.156 187 D CA -1.971 51.983 54.000 -0.077 0.000 0.874 187 D CB 1.572 42.345 40.800 -0.045 0.000 1.034 187 D HN 0.413 nan 8.370 nan 0.000 0.502 188 P HA -0.150 nan 4.420 nan 0.000 0.221 188 P C 1.059 178.325 177.300 -0.057 0.000 1.145 188 P CA 0.643 63.699 63.100 -0.073 0.000 0.795 188 P CB 0.303 31.975 31.700 -0.046 0.000 0.775 189 A N 0.754 123.547 122.820 -0.045 0.000 1.930 189 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 189 A C 2.076 179.637 177.584 -0.038 0.000 1.175 189 A CA 1.689 53.706 52.037 -0.034 0.000 0.627 189 A CB -1.121 17.864 19.000 -0.024 0.000 0.815 189 A HN 0.418 nan 8.150 nan 0.000 0.443 190 I N -5.793 114.747 120.570 -0.049 0.000 4.225 190 I HA 0.493 4.663 4.170 -0.000 0.000 0.327 190 I C 0.911 176.987 176.117 -0.069 0.000 1.422 190 I CA 0.213 61.485 61.300 -0.047 0.000 1.150 190 I CB -0.064 37.916 38.000 -0.032 0.000 1.192 190 I HN 0.282 nan 8.210 nan 0.000 0.440 191 G N 2.368 111.107 108.800 -0.103 0.000 2.366 191 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.299 191 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.299 191 G C -0.320 174.474 174.900 -0.177 0.000 1.020 191 G CA 0.920 45.928 45.100 -0.152 0.000 1.026 191 G HN 0.696 nan 8.290 nan 0.000 0.512 192 E N -1.004 119.083 120.200 -0.188 0.000 2.272 192 E HA 0.690 5.040 4.350 -0.000 0.000 0.269 192 E C -0.626 175.885 176.600 -0.149 0.000 0.877 192 E CA -1.066 55.259 56.400 -0.126 0.000 0.755 192 E CB 0.676 30.358 29.700 -0.031 0.000 1.192 192 E HN 0.055 nan 8.360 nan 0.000 0.422 193 F N 4.339 124.295 119.950 0.011 0.000 2.421 193 F HA 0.330 4.857 4.527 -0.000 0.000 0.358 193 F C -0.005 175.881 175.800 0.143 0.000 1.115 193 F CA -0.520 57.510 58.000 0.049 0.000 1.160 193 F CB 0.536 39.509 39.000 -0.045 0.000 1.123 193 F HN 0.311 nan 8.300 nan 0.000 0.508 194 I N 5.386 126.155 120.570 0.332 0.000 2.336 194 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 194 I C -0.197 176.039 176.117 0.199 0.000 0.991 194 I CA -1.005 60.437 61.300 0.237 0.000 1.227 194 I CB 1.321 39.386 38.000 0.108 0.000 1.366 194 I HN 0.308 nan 8.210 nan 0.000 0.466 195 L N 8.621 129.907 121.223 0.106 0.000 2.500 195 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 195 L C 0.771 177.499 176.870 -0.236 0.000 1.149 195 L CA 0.615 55.243 54.840 -0.353 0.000 0.897 195 L CB 0.676 42.528 42.059 -0.344 0.000 1.178 195 L HN 0.535 nan 8.230 nan 0.000 0.473 196 V N 0.019 119.764 119.914 -0.282 0.000 3.502 196 V HA 0.519 4.639 4.120 -0.000 0.000 0.288 196 V C -0.057 175.928 176.094 -0.181 0.000 1.461 196 V CA 0.033 62.234 62.300 -0.164 0.000 1.029 196 V CB 0.354 32.123 31.823 -0.091 0.000 0.843 196 V HN 0.751 nan 8.190 nan 0.000 0.438 197 D N 1.600 121.837 120.400 -0.272 0.000 2.478 197 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 197 D C -1.163 174.968 176.300 -0.281 0.000 1.364 197 D CA -0.154 53.711 54.000 -0.225 0.000 0.987 197 D CB 2.471 43.162 40.800 -0.182 0.000 1.328 197 D HN 0.304 nan 8.370 nan 0.000 0.584 198 K N 1.346 121.622 120.400 -0.208 0.000 2.143 198 K HA 0.141 4.461 4.320 -0.000 0.000 0.272 198 K C -0.280 176.249 176.600 -0.119 0.000 1.001 198 K CA -0.281 55.898 56.287 -0.181 0.000 0.915 198 K CB 0.843 33.273 32.500 -0.115 0.000 1.047 198 K HN 0.246 nan 8.250 nan 0.000 0.458 199 D N 1.927 122.270 120.400 -0.094 0.000 2.802 199 D HA -0.165 4.475 4.640 -0.000 0.000 0.229 199 D C -0.900 175.359 176.300 -0.068 0.000 1.203 199 D CA 0.369 54.335 54.000 -0.055 0.000 0.712 199 D CB -0.531 40.254 40.800 -0.025 0.000 0.973 199 D HN 0.145 nan 8.370 nan 0.000 0.407 200 V N 2.319 122.179 119.914 -0.089 0.000 2.740 200 V HA 0.145 4.265 4.120 -0.000 0.000 0.303 200 V C 0.884 176.938 176.094 -0.066 0.000 1.054 200 V CA 0.398 62.647 62.300 -0.085 0.000 1.106 200 V CB 1.382 33.144 31.823 -0.101 0.000 0.957 200 V HN 0.160 nan 8.190 nan 0.000 0.486 201 K N 4.597 124.961 120.400 -0.059 0.000 2.443 201 K HA 0.510 4.829 4.320 -0.000 0.000 0.252 201 K C -0.557 176.018 176.600 -0.042 0.000 0.933 201 K CA -0.659 55.601 56.287 -0.045 0.000 0.792 201 K CB 2.769 35.248 32.500 -0.035 0.000 1.185 201 K HN 0.623 nan 8.250 nan 0.000 0.425 202 I N 1.914 122.464 120.570 -0.034 0.000 2.720 202 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 202 I C 0.345 176.458 176.117 -0.008 0.000 1.090 202 I CA -0.166 61.120 61.300 -0.024 0.000 1.384 202 I CB 0.632 38.626 38.000 -0.011 0.000 1.420 202 I HN 0.355 nan 8.210 nan 0.000 0.575 203 K N 5.680 126.081 120.400 0.002 0.000 2.469 203 K HA -0.062 4.257 4.320 -0.000 0.000 0.274 203 K C 0.827 177.442 176.600 0.026 0.000 0.983 203 K CA 0.089 56.384 56.287 0.014 0.000 0.974 203 K CB 0.593 33.106 32.500 0.023 0.000 0.913 203 K HN 0.531 nan 8.250 nan 0.000 0.493 204 K N 1.905 122.321 120.400 0.026 0.000 2.097 204 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 204 K C 0.193 176.827 176.600 0.057 0.000 1.049 204 K CA 1.534 57.843 56.287 0.036 0.000 0.933 204 K CB 0.256 32.775 32.500 0.031 0.000 0.717 204 K HN 0.358 nan 8.250 nan 0.000 0.442 205 K N -0.558 119.877 120.400 0.058 0.000 2.525 205 K HA 0.297 4.617 4.320 -0.000 0.000 0.254 205 K C -1.009 175.624 176.600 0.055 0.000 0.934 205 K CA -0.642 55.696 56.287 0.085 0.000 0.802 205 K CB 2.005 34.560 32.500 0.092 0.000 1.295 205 K HN 0.175 nan 8.250 nan 0.000 0.433 206 G N 1.518 110.362 108.800 0.073 0.000 2.753 206 G HA2 0.393 4.353 3.960 -0.000 0.000 0.285 206 G HA3 0.393 4.353 3.960 -0.000 0.000 0.285 206 G C -0.464 174.263 174.900 -0.289 0.000 1.344 206 G CA -0.468 44.621 45.100 -0.018 0.000 1.050 206 G HN 0.590 nan 8.290 nan 0.000 0.532 207 K N -0.736 119.418 120.400 -0.410 0.000 2.564 207 K HA 0.308 4.628 4.320 -0.000 0.000 0.201 207 K C -0.603 175.701 176.600 -0.493 0.000 1.086 207 K CA -0.083 55.696 56.287 -0.847 0.000 1.062 207 K CB 0.814 33.047 32.500 -0.445 0.000 0.849 207 K HN 0.152 nan 8.250 nan 0.000 0.529 208 I N 1.528 122.046 120.570 -0.088 0.000 2.582 208 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 208 I C -0.731 175.625 176.117 0.398 0.000 1.066 208 I CA -1.185 60.210 61.300 0.157 0.000 1.053 208 I CB 1.306 39.334 38.000 0.046 0.000 1.241 208 I HN 0.027 nan 8.210 nan 0.000 0.421 209 Y N 2.609 123.075 120.300 0.277 0.000 2.485 209 Y HA 0.799 5.349 4.550 -0.000 0.000 0.345 209 Y C -0.459 175.540 175.900 0.165 0.000 0.998 209 Y CA -1.333 56.901 58.100 0.222 0.000 1.059 209 Y CB 1.808 40.354 38.460 0.143 0.000 1.234 209 Y HN 0.480 nan 8.280 nan 0.000 0.461 210 S N 5.325 121.087 115.700 0.104 0.000 2.672 210 S HA 0.837 5.307 4.470 -0.000 0.000 0.291 210 S C -1.437 173.165 174.600 0.002 0.000 1.145 210 S CA -0.594 57.659 58.200 0.089 0.000 1.013 210 S CB 0.220 63.619 63.200 0.331 0.000 1.017 210 S HN 1.215 nan 8.310 nan 0.000 0.487 211 L N 2.362 123.489 121.223 -0.161 0.000 2.866 211 L HA 0.626 4.966 4.340 -0.000 0.000 0.262 211 L C -1.448 174.884 176.870 -0.897 0.000 0.986 211 L CA -1.078 53.424 54.840 -0.564 0.000 0.925 211 L CB 1.446 43.298 42.059 -0.343 0.000 1.484 211 L HN 0.523 nan 8.230 nan 0.000 0.414 212 N N 1.605 119.608 118.700 -1.161 0.000 2.402 212 N HA 0.115 4.854 4.740 -0.000 0.000 0.259 212 N C 0.312 175.690 175.510 -0.221 0.000 1.167 212 N CA 0.245 52.814 53.050 -0.802 0.000 0.949 212 N CB 0.681 38.801 38.487 -0.612 0.000 1.212 212 N HN 0.819 nan 8.380 nan 0.000 0.493 213 E N 1.620 121.743 120.200 -0.127 0.000 2.511 213 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 213 E C 1.364 177.884 176.600 -0.134 0.000 1.066 213 E CA 0.115 56.532 56.400 0.028 0.000 0.871 213 E CB 0.174 29.933 29.700 0.098 0.000 0.863 213 E HN 0.709 nan 8.360 nan 0.000 0.520 214 G N 0.260 108.907 108.800 -0.256 0.000 2.509 214 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 214 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 214 G C 0.820 175.484 174.900 -0.395 0.000 1.124 214 G CA 0.274 45.192 45.100 -0.304 0.000 0.776 214 G HN 0.250 nan 8.290 nan 0.000 0.547 215 Y N 0.659 120.682 120.300 -0.461 0.000 2.466 215 Y HA 0.413 4.963 4.550 -0.000 0.000 0.272 215 Y C 2.600 177.852 175.900 -1.080 0.000 1.169 215 Y CA -0.589 57.084 58.100 -0.711 0.000 1.285 215 Y CB -0.141 37.802 38.460 -0.861 0.000 1.078 215 Y HN 0.222 nan 8.280 nan 0.000 0.523 216 A N 1.031 123.448 122.820 -0.672 0.000 1.909 216 A HA -0.394 3.926 4.320 -0.000 0.000 0.221 216 A C 2.370 179.824 177.584 -0.216 0.000 1.223 216 A CA 2.477 54.291 52.037 -0.372 0.000 0.658 216 A CB -0.748 18.211 19.000 -0.069 0.000 0.831 216 A HN 0.477 nan 8.150 nan 0.000 0.462 217 K N -1.141 119.164 120.400 -0.158 0.000 2.089 217 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 217 K C 0.580 177.146 176.600 -0.056 0.000 1.048 217 K CA 2.027 58.269 56.287 -0.075 0.000 0.926 217 K CB -0.234 32.230 32.500 -0.060 0.000 0.714 217 K HN 0.447 nan 8.250 nan 0.000 0.448 218 D N -0.545 119.791 120.400 -0.107 0.000 2.349 218 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 218 D C -0.193 176.133 176.300 0.043 0.000 1.063 218 D CA 0.028 54.005 54.000 -0.039 0.000 0.847 218 D CB 0.032 40.812 40.800 -0.033 0.000 0.933 218 D HN 0.001 nan 8.370 nan 0.000 0.513 219 F N 2.198 122.167 119.950 0.030 0.000 2.553 219 F HA 0.064 4.591 4.527 -0.000 0.000 0.356 219 F C 1.253 177.056 175.800 0.005 0.000 1.142 219 F CA -1.441 56.567 58.000 0.013 0.000 1.322 219 F CB 0.152 39.164 39.000 0.022 0.000 1.126 219 F HN -0.095 nan 8.300 nan 0.000 0.599 220 D N 3.800 124.349 120.400 0.248 0.000 2.362 220 D HA 0.134 4.774 4.640 -0.000 0.000 0.242 220 D C -1.881 174.438 176.300 0.031 0.000 1.132 220 D CA -1.484 52.581 54.000 0.108 0.000 0.907 220 D CB 0.538 41.400 40.800 0.103 0.000 1.195 220 D HN 0.173 nan 8.370 nan 0.000 0.429 221 P HA -0.307 nan 4.420 nan 0.000 0.216 221 P C 1.159 178.191 177.300 -0.445 0.000 1.154 221 P CA 2.098 65.068 63.100 -0.217 0.000 0.865 221 P CB -0.075 31.489 31.700 -0.228 0.000 0.789 222 A N -0.291 122.251 122.820 -0.464 0.000 1.933 222 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 222 A C 2.508 180.068 177.584 -0.040 0.000 1.175 222 A CA 1.790 53.600 52.037 -0.378 0.000 0.628 222 A CB -1.547 17.356 19.000 -0.161 0.000 0.814 222 A HN 0.095 nan 8.150 nan 0.000 0.444 223 V N -0.364 119.583 119.914 0.054 0.000 2.358 223 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 223 V C 2.718 178.813 176.094 0.001 0.000 1.047 223 V CA 2.384 64.718 62.300 0.055 0.000 1.035 223 V CB -1.277 30.367 31.823 -0.299 0.000 0.658 223 V HN 0.590 nan 8.190 nan 0.000 0.452 224 T N -0.480 114.080 114.554 0.010 0.000 2.652 224 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 224 T C 1.891 176.602 174.700 0.018 0.000 1.039 224 T CA 1.965 64.098 62.100 0.055 0.000 1.153 224 T CB -0.229 68.674 68.868 0.060 0.000 0.863 224 T HN 0.599 nan 8.240 nan 0.000 0.428 225 E N -0.430 119.763 120.200 -0.012 0.000 2.077 225 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 225 E C 2.058 178.670 176.600 0.020 0.000 0.989 225 E CA 0.960 57.369 56.400 0.014 0.000 0.800 225 E CB -0.199 29.537 29.700 0.060 0.000 0.746 225 E HN 0.586 nan 8.360 nan 0.000 0.452 226 Y N 1.218 121.497 120.300 -0.035 0.000 2.097 226 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 226 Y C 2.037 177.864 175.900 -0.122 0.000 1.152 226 Y CA 1.549 59.633 58.100 -0.028 0.000 1.136 226 Y CB -0.226 38.311 38.460 0.129 0.000 0.975 226 Y HN 0.088 nan 8.280 nan 0.000 0.498 227 I N 0.435 120.862 120.570 -0.239 0.000 2.286 227 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 227 I C 2.273 178.172 176.117 -0.363 0.000 1.115 227 I CA 1.304 62.353 61.300 -0.419 0.000 1.392 227 I CB -1.492 36.396 38.000 -0.188 0.000 1.065 227 I HN 0.363 nan 8.210 nan 0.000 0.418 228 Q N 0.646 120.357 119.800 -0.147 0.000 2.124 228 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 228 Q C 2.369 178.360 176.000 -0.015 0.000 0.977 228 Q CA 1.285 57.098 55.803 0.017 0.000 0.850 228 Q CB -0.268 28.491 28.738 0.034 0.000 0.901 228 Q HN 0.540 nan 8.270 nan 0.000 0.429 229 R N -0.010 120.375 120.500 -0.191 0.000 2.148 229 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 229 R C 1.991 178.078 176.300 -0.355 0.000 1.088 229 R CA 0.713 56.684 56.100 -0.215 0.000 0.985 229 R CB 0.067 30.223 30.300 -0.241 0.000 0.880 229 R HN -0.053 nan 8.270 nan 0.000 0.451 230 K N 0.845 120.894 120.400 -0.585 0.000 2.167 230 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 230 K C 1.599 177.949 176.600 -0.416 0.000 1.052 230 K CA 1.295 57.163 56.287 -0.698 0.000 0.956 230 K CB 0.229 32.094 32.500 -1.057 0.000 0.735 230 K HN 0.061 nan 8.250 nan 0.000 0.451 231 K N -1.165 118.990 120.400 -0.408 0.000 2.211 231 K HA 0.115 4.435 4.320 -0.000 0.000 0.201 231 K C -0.188 175.974 176.600 -0.730 0.000 1.052 231 K CA 0.585 56.557 56.287 -0.525 0.000 0.973 231 K CB 0.300 32.429 32.500 -0.618 0.000 0.766 231 K HN -0.022 nan 8.250 nan 0.000 0.466 232 F N 1.575 121.460 119.950 -0.108 0.000 2.523 232 F HA 0.303 4.830 4.527 0.000 0.000 0.322 232 F C -2.542 173.212 175.800 -0.077 0.000 1.361 232 F CA -2.804 55.154 58.000 -0.069 0.000 1.151 232 F CB 0.679 39.643 39.000 -0.060 0.000 1.391 232 F HN -0.298 nan 8.300 nan 0.000 0.566 233 P HA -0.028 nan 4.420 nan 0.000 0.260 233 P C -1.977 175.346 177.300 0.038 0.000 1.172 233 P CA -0.578 62.525 63.100 0.004 0.000 0.760 233 P CB 0.491 32.199 31.700 0.014 0.000 0.773 234 P HA -0.141 nan 4.420 nan 0.000 0.222 234 P C 0.713 178.028 177.300 0.025 0.000 1.147 234 P CA 1.316 64.431 63.100 0.025 0.000 0.790 234 P CB -0.087 31.620 31.700 0.011 0.000 0.780 235 D N -1.830 118.584 120.400 0.024 0.000 2.336 235 D HA -0.033 4.607 4.640 -0.000 0.000 0.228 235 D C 0.112 176.429 176.300 0.029 0.000 1.120 235 D CA -0.219 53.796 54.000 0.025 0.000 0.839 235 D CB -1.144 39.672 40.800 0.027 0.000 0.932 235 D HN -0.038 nan 8.370 nan 0.000 0.509 236 N N 0.512 119.232 118.700 0.034 0.000 2.661 236 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 236 N C 0.096 175.624 175.510 0.031 0.000 1.142 236 N CA 1.135 54.206 53.050 0.035 0.000 0.727 236 N CB -1.495 37.010 38.487 0.031 0.000 1.099 236 N HN 0.619 nan 8.380 nan 0.000 0.558 237 S N -0.673 115.048 115.700 0.035 0.000 2.633 237 S HA 0.595 5.065 4.470 -0.000 0.000 0.257 237 S C 0.711 175.334 174.600 0.038 0.000 1.265 237 S CA -0.198 58.025 58.200 0.039 0.000 0.980 237 S CB 1.275 64.508 63.200 0.056 0.000 1.017 237 S HN 0.404 nan 8.310 nan 0.000 0.577 238 A N 1.471 124.314 122.820 0.038 0.000 2.450 238 A HA 0.558 4.878 4.320 -0.000 0.000 0.255 238 A C -2.310 175.315 177.584 0.068 0.000 1.096 238 A CA -1.336 50.719 52.037 0.029 0.000 0.778 238 A CB -1.040 17.965 19.000 0.008 0.000 1.031 238 A HN 0.667 nan 8.150 nan 0.000 0.494 239 P HA 0.168 nan 4.420 nan 0.000 0.269 239 P C -0.690 176.722 177.300 0.185 0.000 1.215 239 P CA 0.092 63.229 63.100 0.062 0.000 0.780 239 P CB 0.186 31.848 31.700 -0.064 0.000 0.898 240 Y N 0.528 120.822 120.300 -0.009 0.000 2.397 240 Y HA 0.368 4.919 4.550 0.000 0.000 0.335 240 Y C 1.636 177.619 175.900 0.138 0.000 1.213 240 Y CA 0.111 58.263 58.100 0.087 0.000 1.391 240 Y CB -0.191 38.379 38.460 0.182 0.000 1.293 240 Y HN 0.374 nan 8.280 nan 0.000 0.557 241 G N 0.494 109.399 108.800 0.174 0.000 2.507 241 G HA2 0.548 4.508 3.960 -0.000 0.000 0.271 241 G HA3 0.548 4.508 3.960 -0.000 0.000 0.271 241 G C -1.095 173.809 174.900 0.008 0.000 1.189 241 G CA -0.330 44.814 45.100 0.073 0.000 0.859 241 G HN 0.807 nan 8.290 nan 0.000 0.542 242 A N 1.499 124.244 122.820 -0.126 0.000 2.340 242 A HA 0.920 5.240 4.320 -0.000 0.000 0.331 242 A C -0.093 177.361 177.584 -0.217 0.000 1.140 242 A CA -0.763 51.006 52.037 -0.446 0.000 0.801 242 A CB 1.317 20.022 19.000 -0.493 0.000 1.234 242 A HN 0.561 nan 8.150 nan 0.000 0.469 243 R N 0.471 120.855 120.500 -0.193 0.000 2.535 243 R HA 0.364 4.704 4.340 -0.000 0.000 0.274 243 R C -2.401 173.958 176.300 0.097 0.000 1.090 243 R CA -0.426 55.657 56.100 -0.029 0.000 0.930 243 R CB 1.629 31.927 30.300 -0.005 0.000 1.223 243 R HN 0.787 nan 8.270 nan 0.000 0.441 244 Y N 2.121 122.407 120.300 -0.024 0.000 2.294 244 Y HA 0.173 4.723 4.550 -0.000 0.000 0.329 244 Y C 0.304 176.232 175.900 0.048 0.000 1.135 244 Y CA -0.444 57.674 58.100 0.031 0.000 1.213 244 Y CB 1.055 39.519 38.460 0.006 0.000 1.141 244 Y HN 0.337 nan 8.280 nan 0.000 0.446 245 V N 3.651 123.385 119.914 -0.301 0.000 2.488 245 V HA 0.047 4.167 4.120 -0.000 0.000 0.246 245 V C 1.762 177.654 176.094 -0.337 0.000 1.046 245 V CA 2.184 64.346 62.300 -0.230 0.000 1.053 245 V CB -0.635 31.103 31.823 -0.141 0.000 0.679 245 V HN 1.220 nan 8.190 nan 0.000 0.458 246 G N -0.055 108.323 108.800 -0.703 0.000 2.195 246 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.224 246 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.224 246 G C 0.506 175.319 174.900 -0.144 0.000 0.990 246 G CA 0.316 45.152 45.100 -0.441 0.000 0.639 246 G HN 0.746 nan 8.290 nan 0.000 0.514 247 S N 0.346 115.956 115.700 -0.151 0.000 2.474 247 S HA 0.627 5.097 4.470 -0.000 0.000 0.321 247 S C 1.492 176.028 174.600 -0.107 0.000 1.080 247 S CA 0.436 58.597 58.200 -0.064 0.000 1.106 247 S CB 0.906 64.078 63.200 -0.047 0.000 0.984 247 S HN 0.401 nan 8.310 nan 0.000 0.464 248 M N 4.950 124.509 119.600 -0.068 0.000 2.082 248 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 248 M C 1.349 177.440 176.300 -0.348 0.000 1.069 248 M CA 2.164 57.341 55.300 -0.206 0.000 1.102 248 M CB -0.395 32.140 32.600 -0.108 0.000 1.336 248 M HN 0.697 nan 8.290 nan 0.000 0.404 249 V N 0.632 120.380 119.914 -0.276 0.000 2.332 249 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 249 V C 2.637 178.539 176.094 -0.319 0.000 1.055 249 V CA 1.987 64.045 62.300 -0.405 0.000 1.038 249 V CB -1.568 30.094 31.823 -0.269 0.000 0.651 249 V HN 0.654 nan 8.190 nan 0.000 0.450 250 A N -0.238 122.473 122.820 -0.182 0.000 1.855 250 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 250 A C 2.081 179.607 177.584 -0.097 0.000 1.191 250 A CA 1.876 53.857 52.037 -0.092 0.000 0.613 250 A CB -0.653 18.312 19.000 -0.060 0.000 0.829 250 A HN 0.522 nan 8.150 nan 0.000 0.442 251 D N -0.245 120.052 120.400 -0.172 0.000 2.117 251 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 251 D C 2.096 178.256 176.300 -0.233 0.000 0.987 251 D CA 1.545 55.456 54.000 -0.148 0.000 0.829 251 D CB -0.305 40.427 40.800 -0.113 0.000 0.961 251 D HN 0.203 nan 8.370 nan 0.000 0.460 252 V N 0.543 120.190 119.914 -0.443 0.000 2.427 252 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 252 V C 2.304 178.288 176.094 -0.184 0.000 1.051 252 V CA 1.580 63.644 62.300 -0.393 0.000 1.048 252 V CB -0.510 31.002 31.823 -0.518 0.000 0.666 252 V HN 0.215 nan 8.190 nan 0.000 0.456 253 H N 0.544 119.457 119.070 -0.261 0.000 2.353 253 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 253 H C 2.454 177.748 175.328 -0.057 0.000 1.090 253 H CA 2.178 58.175 56.048 -0.085 0.000 1.327 253 H CB -0.103 29.645 29.762 -0.023 0.000 1.383 253 H HN 0.229 nan 8.280 nan 0.000 0.508 254 R N -0.472 119.996 120.500 -0.053 0.000 2.081 254 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 254 R C 1.778 178.070 176.300 -0.013 0.000 1.131 254 R CA 1.922 58.007 56.100 -0.025 0.000 0.960 254 R CB -0.318 30.054 30.300 0.121 0.000 0.856 254 R HN 0.375 nan 8.270 nan 0.000 0.436 255 T N 1.839 116.394 114.554 0.002 0.000 2.746 255 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 255 T C 1.676 176.365 174.700 -0.018 0.000 1.039 255 T CA 1.259 63.384 62.100 0.041 0.000 1.142 255 T CB -0.221 68.689 68.868 0.070 0.000 0.866 255 T HN 0.171 nan 8.240 nan 0.000 0.444 256 L N 1.221 122.388 121.223 -0.094 0.000 2.027 256 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 256 L C 2.431 179.189 176.870 -0.188 0.000 1.074 256 L CA 1.548 56.318 54.840 -0.117 0.000 0.745 256 L CB -0.730 41.266 42.059 -0.106 0.000 0.898 256 L HN 0.064 nan 8.230 nan 0.000 0.433 257 V N -1.165 118.538 119.914 -0.351 0.000 2.307 257 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 257 V C 2.013 177.891 176.094 -0.359 0.000 1.045 257 V CA 2.093 64.124 62.300 -0.449 0.000 1.024 257 V CB -0.712 30.673 31.823 -0.729 0.000 0.651 257 V HN 0.499 nan 8.190 nan 0.000 0.449 258 Y N -0.147 120.099 120.300 -0.089 0.000 2.462 258 Y HA 0.484 5.034 4.550 -0.000 0.000 0.261 258 Y C 1.464 177.340 175.900 -0.040 0.000 1.146 258 Y CA 0.265 58.331 58.100 -0.057 0.000 1.283 258 Y CB 0.347 38.779 38.460 -0.048 0.000 1.090 258 Y HN 0.394 nan 8.280 nan 0.000 0.526 259 G N 0.157 109.014 108.800 0.094 0.000 2.829 259 G HA2 0.221 4.180 3.960 -0.000 0.000 0.628 259 G HA3 0.221 4.180 3.960 -0.000 0.000 0.628 259 G C 0.101 175.068 174.900 0.112 0.000 1.412 259 G CA -0.455 44.692 45.100 0.078 0.000 0.864 259 G HN 1.070 nan 8.290 nan 0.000 0.544 260 G N -1.181 107.697 108.800 0.130 0.000 2.297 260 G HA2 0.466 4.425 3.960 -0.000 0.000 0.209 260 G HA3 0.466 4.425 3.960 -0.000 0.000 0.209 260 G C -0.628 174.411 174.900 0.231 0.000 1.267 260 G CA 0.152 45.371 45.100 0.199 0.000 1.127 260 G HN 2.284 nan 8.290 nan 0.000 0.498 261 I N -0.530 120.207 120.570 0.279 0.000 2.752 261 I HA 0.737 4.907 4.170 -0.000 0.000 0.295 261 I C -1.666 174.613 176.117 0.269 0.000 1.219 261 I CA -1.195 60.253 61.300 0.246 0.000 1.030 261 I CB 1.891 40.039 38.000 0.247 0.000 1.259 261 I HN 0.823 nan 8.210 nan 0.000 0.423 262 F N 8.015 128.005 119.950 0.066 0.000 2.520 262 F HA 0.795 5.322 4.527 -0.000 0.000 0.322 262 F C -1.952 173.848 175.800 -0.000 0.000 1.103 262 F CA -0.561 57.479 58.000 0.066 0.000 0.926 262 F CB 1.434 40.476 39.000 0.069 0.000 1.154 262 F HN 0.206 nan 8.300 nan 0.000 0.453 263 L N 6.518 127.196 121.223 -0.909 0.000 2.401 263 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 263 L C -1.622 174.735 176.870 -0.856 0.000 0.991 263 L CA -0.782 53.600 54.840 -0.763 0.000 0.818 263 L CB 1.941 43.678 42.059 -0.537 0.000 1.321 263 L HN 0.592 nan 8.230 nan 0.000 0.413 264 Y N 3.478 123.465 120.300 -0.521 0.000 2.542 264 Y HA 0.368 4.918 4.550 -0.000 0.000 0.316 264 Y C -2.686 173.105 175.900 -0.182 0.000 1.107 264 Y CA -2.111 55.838 58.100 -0.251 0.000 1.233 264 Y CB 0.945 39.367 38.460 -0.063 0.000 1.111 264 Y HN 0.385 nan 8.280 nan 0.000 0.613 265 P HA 0.386 nan 4.420 nan 0.000 0.277 265 P C -0.167 177.156 177.300 0.038 0.000 1.271 265 P CA -0.265 62.798 63.100 -0.062 0.000 0.795 265 P CB 1.339 32.924 31.700 -0.192 0.000 1.101 266 A N 1.359 124.196 122.820 0.028 0.000 2.386 266 A HA 0.194 4.514 4.320 -0.000 0.000 0.246 266 A C 0.270 177.880 177.584 0.043 0.000 1.089 266 A CA -0.026 52.030 52.037 0.032 0.000 0.790 266 A CB -0.854 18.168 19.000 0.036 0.000 1.042 266 A HN 0.666 nan 8.150 nan 0.000 0.497 267 N N -1.184 117.509 118.700 -0.011 0.000 2.457 267 N HA 0.378 5.118 4.740 -0.000 0.000 0.290 267 N C 0.316 175.827 175.510 0.002 0.000 1.232 267 N CA -0.478 52.548 53.050 -0.040 0.000 0.852 267 N CB 1.417 39.780 38.487 -0.206 0.000 1.313 267 N HN 0.636 nan 8.380 nan 0.000 0.522 268 K N 0.224 120.633 120.400 0.015 0.000 2.362 268 K HA -0.055 4.264 4.320 -0.000 0.000 0.200 268 K C 1.388 177.997 176.600 0.015 0.000 1.046 268 K CA 1.362 57.663 56.287 0.022 0.000 0.952 268 K CB 0.118 32.633 32.500 0.026 0.000 0.753 268 K HN 0.216 nan 8.250 nan 0.000 0.466 269 K N 0.356 120.760 120.400 0.006 0.000 2.393 269 K HA 0.224 4.543 4.320 -0.000 0.000 0.193 269 K C -0.411 176.195 176.600 0.009 0.000 1.026 269 K CA 0.020 56.317 56.287 0.016 0.000 1.064 269 K CB 0.536 33.059 32.500 0.039 0.000 0.833 269 K HN 0.090 nan 8.250 nan 0.000 0.521 270 S N 1.336 117.030 115.700 -0.009 0.000 2.440 270 S HA 0.246 4.716 4.470 -0.000 0.000 0.142 270 S C -2.469 172.128 174.600 -0.005 0.000 1.578 270 S CA -0.921 57.273 58.200 -0.010 0.000 1.260 270 S CB 1.296 64.481 63.200 -0.026 0.000 1.407 270 S HN 0.041 nan 8.310 nan 0.000 0.392 271 P HA -0.085 nan 4.420 nan 0.000 0.218 271 P C 0.310 177.619 177.300 0.015 0.000 1.146 271 P CA 1.256 64.366 63.100 0.017 0.000 0.813 271 P CB -0.069 31.642 31.700 0.019 0.000 0.778 272 N N -0.853 117.849 118.700 0.005 0.000 2.320 272 N HA 0.312 5.052 4.740 -0.000 0.000 0.237 272 N C 0.536 176.039 175.510 -0.013 0.000 1.129 272 N CA 0.019 53.069 53.050 -0.001 0.000 0.854 272 N CB 0.192 38.676 38.487 -0.005 0.000 1.083 272 N HN 0.067 nan 8.380 nan 0.000 0.504 273 G N 1.412 110.206 108.800 -0.010 0.000 2.782 273 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.228 273 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.228 273 G C 0.118 174.983 174.900 -0.058 0.000 1.372 273 G CA -0.021 45.068 45.100 -0.017 0.000 0.862 273 G HN 0.331 nan 8.290 nan 0.000 0.547 274 K N -1.261 119.053 120.400 -0.142 0.000 2.424 274 K HA 0.390 4.710 4.320 -0.000 0.000 0.198 274 K C 1.270 177.702 176.600 -0.280 0.000 1.190 274 K CA -0.215 55.932 56.287 -0.233 0.000 0.935 274 K CB 0.054 32.351 32.500 -0.339 0.000 1.087 274 K HN 0.485 nan 8.250 nan 0.000 0.524 275 L N 2.770 123.785 121.223 -0.346 0.000 2.452 275 L HA 0.231 4.571 4.340 -0.000 0.000 0.267 275 L C 0.002 176.801 176.870 -0.118 0.000 1.188 275 L CA -0.571 54.147 54.840 -0.204 0.000 0.821 275 L CB 0.573 42.556 42.059 -0.128 0.000 1.102 275 L HN 0.088 nan 8.230 nan 0.000 0.470 276 R N 0.937 121.374 120.500 -0.104 0.000 2.357 276 R HA 0.130 4.470 4.340 -0.000 0.000 0.296 276 R C 0.642 176.785 176.300 -0.263 0.000 1.052 276 R CA -0.490 55.479 56.100 -0.219 0.000 0.988 276 R CB 0.695 30.753 30.300 -0.402 0.000 1.025 276 R HN 0.434 nan 8.270 nan 0.000 0.469 277 L N 3.199 124.280 121.223 -0.238 0.000 1.994 277 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 277 L C 1.221 177.977 176.870 -0.190 0.000 1.071 277 L CA 1.834 56.574 54.840 -0.167 0.000 0.745 277 L CB -0.548 41.440 42.059 -0.118 0.000 0.892 277 L HN 0.659 nan 8.230 nan 0.000 0.431 278 L N -0.910 120.125 121.223 -0.314 0.000 2.017 278 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 278 L C 2.106 178.923 176.870 -0.087 0.000 1.073 278 L CA 2.098 56.818 54.840 -0.201 0.000 0.745 278 L CB -1.033 40.900 42.059 -0.211 0.000 0.894 278 L HN 0.611 nan 8.230 nan 0.000 0.432 279 Y N -3.907 116.421 120.300 0.045 0.000 2.481 279 Y HA 0.421 4.971 4.550 -0.000 0.000 0.247 279 Y C 1.512 177.442 175.900 0.050 0.000 1.151 279 Y CA -0.553 57.582 58.100 0.059 0.000 1.238 279 Y CB -0.582 37.902 38.460 0.041 0.000 1.179 279 Y HN 0.167 nan 8.280 nan 0.000 0.524 280 E N -0.465 119.775 120.200 0.068 0.000 3.100 280 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 280 E C 1.496 178.109 176.600 0.022 0.000 1.097 280 E CA 0.734 57.177 56.400 0.073 0.000 1.339 280 E CB -0.315 29.430 29.700 0.075 0.000 1.330 280 E HN 0.306 nan 8.360 nan 0.000 0.511 281 C N 1.552 120.850 119.300 -0.004 0.000 2.462 281 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 281 C C 2.465 177.474 174.990 0.031 0.000 1.253 281 C CA 0.968 59.996 59.018 0.017 0.000 1.713 281 C CB -1.260 26.482 27.740 0.002 0.000 2.049 281 C HN 0.459 nan 8.230 nan 0.000 0.477 282 N N 1.144 119.862 118.700 0.029 0.000 2.043 282 N HA -0.135 4.605 4.740 -0.000 0.000 0.193 282 N C -1.014 174.536 175.510 0.067 0.000 1.037 282 N CA 1.587 54.675 53.050 0.064 0.000 0.851 282 N CB -0.840 37.703 38.487 0.093 0.000 1.027 282 N HN 0.413 nan 8.380 nan 0.000 0.422 283 P HA -0.154 nan 4.420 nan 0.000 0.215 283 P C 1.136 178.472 177.300 0.061 0.000 1.157 283 P CA 1.303 64.406 63.100 0.005 0.000 0.874 283 P CB 0.076 31.753 31.700 -0.037 0.000 0.790 284 M N -1.228 118.396 119.600 0.040 0.000 2.229 284 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 284 M C 2.096 178.431 176.300 0.058 0.000 1.063 284 M CA 1.542 56.860 55.300 0.030 0.000 1.114 284 M CB -2.006 30.567 32.600 -0.046 0.000 1.387 284 M HN -0.106 nan 8.290 nan 0.000 0.420 285 A N -0.915 121.950 122.820 0.074 0.000 1.930 285 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 285 A C 2.168 179.811 177.584 0.098 0.000 1.175 285 A CA 1.206 53.289 52.037 0.077 0.000 0.627 285 A CB -1.033 18.015 19.000 0.079 0.000 0.815 285 A HN 0.462 nan 8.150 nan 0.000 0.443 286 Y N 0.695 120.993 120.300 -0.004 0.000 2.145 286 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 286 Y C 2.401 178.295 175.900 -0.010 0.000 1.145 286 Y CA 1.921 60.014 58.100 -0.012 0.000 1.148 286 Y CB -0.374 38.061 38.460 -0.040 0.000 0.981 286 Y HN 0.071 nan 8.280 nan 0.000 0.507 287 V N 0.147 120.096 119.914 0.059 0.000 2.287 287 V HA -0.392 3.728 4.120 -0.000 0.000 0.248 287 V C 2.477 178.540 176.094 -0.053 0.000 1.053 287 V CA 2.131 64.425 62.300 -0.010 0.000 1.027 287 V CB -0.713 31.172 31.823 0.104 0.000 0.646 287 V HN 0.421 nan 8.190 nan 0.000 0.447 288 M N -0.495 119.099 119.600 -0.011 0.000 2.065 288 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 288 M C 2.234 178.504 176.300 -0.050 0.000 1.069 288 M CA 1.823 57.113 55.300 -0.016 0.000 1.110 288 M CB -1.198 31.408 32.600 0.011 0.000 1.328 288 M HN 0.448 nan 8.290 nan 0.000 0.405 289 E N -0.254 119.903 120.200 -0.072 0.000 2.110 289 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 289 E C 1.892 178.408 176.600 -0.139 0.000 0.988 289 E CA 0.807 57.154 56.400 -0.088 0.000 0.804 289 E CB 0.033 29.688 29.700 -0.075 0.000 0.745 289 E HN 0.289 nan 8.360 nan 0.000 0.458 290 K N -0.058 120.198 120.400 -0.241 0.000 2.362 290 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 290 K C 1.395 177.915 176.600 -0.133 0.000 1.046 290 K CA 0.590 56.733 56.287 -0.239 0.000 0.952 290 K CB 0.177 32.446 32.500 -0.385 0.000 0.753 290 K HN 0.045 nan 8.250 nan 0.000 0.466 291 A N -0.264 122.495 122.820 -0.102 0.000 2.308 291 A HA 0.383 4.703 4.320 -0.000 0.000 0.217 291 A C 1.179 178.736 177.584 -0.046 0.000 1.216 291 A CA 0.661 52.658 52.037 -0.066 0.000 0.864 291 A CB 0.055 19.022 19.000 -0.054 0.000 0.902 291 A HN 0.288 nan 8.150 nan 0.000 0.499 292 G N -1.791 106.982 108.800 -0.046 0.000 2.141 292 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.231 292 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.231 292 G C 0.683 175.576 174.900 -0.012 0.000 0.984 292 G CA 0.299 45.383 45.100 -0.026 0.000 0.660 292 G HN 1.312 nan 8.290 nan 0.000 0.525 293 G N -1.140 107.652 108.800 -0.013 0.000 2.671 293 G HA2 0.811 4.771 3.960 -0.000 0.000 0.275 293 G HA3 0.811 4.771 3.960 -0.000 0.000 0.275 293 G C -0.174 174.730 174.900 0.006 0.000 1.368 293 G CA -0.774 44.329 45.100 0.005 0.000 1.044 293 G HN 0.405 nan 8.290 nan 0.000 0.543 294 M N -0.784 118.827 119.600 0.018 0.000 2.619 294 M HA 0.633 5.113 4.480 -0.000 0.000 0.297 294 M C -0.890 175.423 176.300 0.020 0.000 1.229 294 M CA -0.823 54.488 55.300 0.018 0.000 0.860 294 M CB 2.904 35.517 32.600 0.022 0.000 1.741 294 M HN 0.641 nan 8.290 nan 0.000 0.462 295 A N 1.285 124.116 122.820 0.017 0.000 2.476 295 A HA 0.700 5.020 4.320 -0.000 0.000 0.280 295 A C -0.948 176.638 177.584 0.003 0.000 1.081 295 A CA -0.546 51.500 52.037 0.017 0.000 0.753 295 A CB 1.550 20.570 19.000 0.034 0.000 1.248 295 A HN 0.730 nan 8.150 nan 0.000 0.424 296 T N 0.090 114.630 114.554 -0.024 0.000 2.906 296 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 296 T C 1.108 175.762 174.700 -0.076 0.000 1.075 296 T CA 0.470 62.547 62.100 -0.040 0.000 1.005 296 T CB 1.522 70.370 68.868 -0.034 0.000 1.136 296 T HN 1.198 nan 8.240 nan 0.000 0.498 297 T N -0.396 114.110 114.554 -0.079 0.000 3.060 297 T HA 0.441 4.791 4.350 -0.000 0.000 0.249 297 T C 1.574 176.167 174.700 -0.179 0.000 1.079 297 T CA 1.018 63.061 62.100 -0.096 0.000 1.013 297 T CB -0.050 68.784 68.868 -0.057 0.000 0.975 297 T HN 1.464 nan 8.240 nan 0.000 0.518 298 G N 1.967 110.623 108.800 -0.241 0.000 2.424 298 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.207 298 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.207 298 G C 0.837 175.418 174.900 -0.530 0.000 1.061 298 G CA 0.427 45.159 45.100 -0.614 0.000 0.657 298 G HN 0.617 nan 8.290 nan 0.000 0.508 299 K N 1.737 122.014 120.400 -0.204 0.000 2.284 299 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 299 K C 0.699 177.301 176.600 0.004 0.000 1.048 299 K CA 1.432 57.719 56.287 0.001 0.000 0.987 299 K CB 0.128 32.661 32.500 0.054 0.000 0.800 299 K HN 0.708 nan 8.250 nan 0.000 0.486 300 E N -1.171 119.015 120.200 -0.024 0.000 2.422 300 E HA 0.381 4.730 4.350 -0.000 0.000 0.280 300 E C -1.673 174.922 176.600 -0.008 0.000 1.091 300 E CA -1.090 55.309 56.400 -0.003 0.000 0.849 300 E CB 0.621 30.326 29.700 0.009 0.000 1.353 300 E HN 0.048 nan 8.360 nan 0.000 0.449 301 A N 1.159 123.983 122.820 0.007 0.000 2.520 301 A HA 0.262 4.582 4.320 -0.000 0.000 0.245 301 A C 1.207 178.802 177.584 0.017 0.000 1.072 301 A CA -0.215 51.831 52.037 0.014 0.000 0.761 301 A CB 0.319 19.334 19.000 0.025 0.000 1.004 301 A HN 0.522 nan 8.150 nan 0.000 0.499 302 V N 3.121 123.045 119.914 0.017 0.000 2.278 302 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 302 V C 2.283 178.401 176.094 0.040 0.000 1.062 302 V CA 2.036 64.349 62.300 0.022 0.000 1.038 302 V CB -0.818 31.022 31.823 0.028 0.000 0.646 302 V HN 0.831 nan 8.190 nan 0.000 0.447 303 L N -0.080 121.180 121.223 0.061 0.000 2.353 303 L HA -0.127 4.213 4.340 -0.000 0.000 0.220 303 L C 1.825 178.738 176.870 0.071 0.000 1.133 303 L CA 1.659 56.552 54.840 0.088 0.000 0.798 303 L CB -1.121 41.008 42.059 0.117 0.000 0.922 303 L HN 0.397 nan 8.230 nan 0.000 0.445 304 D N -1.565 118.863 120.400 0.048 0.000 2.346 304 D HA 0.050 4.689 4.640 -0.000 0.000 0.206 304 D C 0.674 176.987 176.300 0.022 0.000 1.001 304 D CA 0.115 54.136 54.000 0.036 0.000 0.871 304 D CB 0.455 41.273 40.800 0.030 0.000 0.943 304 D HN 0.010 nan 8.370 nan 0.000 0.518 305 V N 2.564 122.488 119.914 0.016 0.000 2.540 305 V HA -0.041 4.079 4.120 -0.000 0.000 0.297 305 V C 0.815 176.905 176.094 -0.006 0.000 1.024 305 V CA 0.142 62.443 62.300 0.003 0.000 1.105 305 V CB 0.593 32.414 31.823 -0.004 0.000 0.938 305 V HN 0.009 nan 8.190 nan 0.000 0.482 306 I N 8.021 128.584 120.570 -0.013 0.000 2.312 306 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 306 I C -2.039 174.056 176.117 -0.037 0.000 1.031 306 I CA -1.722 59.562 61.300 -0.027 0.000 1.293 306 I CB 1.340 39.327 38.000 -0.022 0.000 1.403 306 I HN 0.474 nan 8.210 nan 0.000 0.484 307 P HA 0.170 nan 4.420 nan 0.000 0.275 307 P C 0.506 177.772 177.300 -0.057 0.000 1.228 307 P CA -0.257 62.806 63.100 -0.063 0.000 0.786 307 P CB 0.848 32.495 31.700 -0.089 0.000 0.927 308 T N -3.604 110.922 114.554 -0.047 0.000 2.958 308 T HA 0.209 4.559 4.350 -0.000 0.000 0.256 308 T C -0.054 174.624 174.700 -0.036 0.000 0.983 308 T CA 0.015 62.093 62.100 -0.036 0.000 0.924 308 T CB 0.023 68.878 68.868 -0.022 0.000 1.136 308 T HN 0.250 nan 8.240 nan 0.000 0.506 309 D N 1.425 121.798 120.400 -0.044 0.000 2.863 309 D HA 0.312 4.952 4.640 -0.000 0.000 0.245 309 D C 1.272 177.518 176.300 -0.090 0.000 1.211 309 D CA -0.445 53.530 54.000 -0.042 0.000 0.888 309 D CB 2.506 43.301 40.800 -0.008 0.000 1.483 309 D HN 0.298 nan 8.370 nan 0.000 0.533 310 I N -0.743 119.742 120.570 -0.140 0.000 2.502 310 I HA -0.235 3.935 4.170 -0.000 0.000 0.258 310 I C 0.746 176.638 176.117 -0.375 0.000 1.172 310 I CA 1.418 62.559 61.300 -0.265 0.000 1.430 310 I CB -0.214 37.584 38.000 -0.337 0.000 1.086 310 I HN 0.281 nan 8.210 nan 0.000 0.440 311 H N 2.055 121.109 119.070 -0.026 0.000 2.528 311 H HA 0.240 4.796 4.556 -0.000 0.000 0.282 311 H C 0.309 175.588 175.328 -0.081 0.000 1.097 311 H CA -0.333 55.693 56.048 -0.037 0.000 1.121 311 H CB -0.053 29.737 29.762 0.046 0.000 1.590 311 H HN 0.630 nan 8.280 nan 0.000 0.553 312 Q N 1.153 120.939 119.800 -0.024 0.000 2.395 312 Q HA 0.194 4.534 4.340 -0.000 0.000 0.271 312 Q C -0.472 175.490 176.000 -0.063 0.000 1.026 312 Q CA -0.244 55.541 55.803 -0.030 0.000 0.900 312 Q CB 1.212 29.927 28.738 -0.039 0.000 1.266 312 Q HN -0.024 nan 8.270 nan 0.000 0.430 313 R N 0.829 121.302 120.500 -0.044 0.000 2.543 313 R HA 0.771 5.111 4.340 -0.000 0.000 0.268 313 R C -1.005 175.262 176.300 -0.055 0.000 1.067 313 R CA 0.172 56.236 56.100 -0.059 0.000 1.142 313 R CB 1.581 31.853 30.300 -0.047 0.000 1.110 313 R HN 0.822 nan 8.270 nan 0.000 0.549 314 A N 1.790 124.576 122.820 -0.057 0.000 2.540 314 A HA 0.583 4.903 4.320 -0.000 0.000 0.297 314 A C -2.784 174.781 177.584 -0.031 0.000 1.056 314 A CA -1.569 50.444 52.037 -0.040 0.000 0.700 314 A CB 1.486 20.462 19.000 -0.041 0.000 1.280 314 A HN 0.469 nan 8.150 nan 0.000 0.398 315 P HA 0.471 nan 4.420 nan 0.000 0.274 315 P C -0.802 176.483 177.300 -0.025 0.000 1.246 315 P CA -0.325 62.763 63.100 -0.019 0.000 0.795 315 P CB 1.227 32.908 31.700 -0.031 0.000 1.006 316 V N 2.845 122.743 119.914 -0.027 0.000 2.752 316 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 316 V C -1.689 174.343 176.094 -0.103 0.000 1.133 316 V CA -0.504 61.783 62.300 -0.021 0.000 0.919 316 V CB 1.495 33.372 31.823 0.091 0.000 1.026 316 V HN 0.230 nan 8.190 nan 0.000 0.429 317 I N 8.013 128.484 120.570 -0.165 0.000 2.439 317 I HA 0.698 4.868 4.170 -0.000 0.000 0.283 317 I C -0.549 175.503 176.117 -0.108 0.000 1.023 317 I CA -0.186 60.943 61.300 -0.286 0.000 1.100 317 I CB 1.634 39.237 38.000 -0.662 0.000 1.238 317 I HN 0.668 nan 8.210 nan 0.000 0.445 318 L N 4.148 125.379 121.223 0.012 0.000 2.322 318 L HA 1.185 5.525 4.340 -0.000 0.000 0.252 318 L C 0.135 177.061 176.870 0.092 0.000 1.055 318 L CA -0.435 54.441 54.840 0.061 0.000 0.849 318 L CB 1.497 43.614 42.059 0.097 0.000 1.446 318 L HN 0.733 nan 8.230 nan 0.000 0.416 319 G N -0.859 107.986 108.800 0.075 0.000 2.250 319 G HA2 0.119 4.079 3.960 -0.000 0.000 0.252 319 G HA3 0.119 4.079 3.960 -0.000 0.000 0.252 319 G C -1.057 173.885 174.900 0.071 0.000 1.325 319 G CA -0.407 44.745 45.100 0.086 0.000 1.091 319 G HN 0.849 nan 8.290 nan 0.000 0.476 320 S N 3.262 119.015 115.700 0.089 0.000 2.552 320 S HA 0.320 4.790 4.470 -0.000 0.000 0.289 320 S C -0.508 174.139 174.600 0.078 0.000 1.304 320 S CA 0.148 58.396 58.200 0.080 0.000 1.063 320 S CB 1.560 64.820 63.200 0.100 0.000 0.848 320 S HN 0.579 nan 8.310 nan 0.000 0.499 321 P HA -0.185 nan 4.420 nan 0.000 0.214 321 P C 0.708 178.050 177.300 0.070 0.000 1.163 321 P CA 1.336 64.469 63.100 0.054 0.000 0.889 321 P CB 0.063 31.786 31.700 0.039 0.000 0.790 322 D N -0.200 120.249 120.400 0.081 0.000 2.133 322 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 322 D C 1.789 178.167 176.300 0.131 0.000 0.997 322 D CA 1.102 55.160 54.000 0.097 0.000 0.840 322 D CB -0.725 40.136 40.800 0.102 0.000 0.947 322 D HN 0.222 nan 8.370 nan 0.000 0.452 323 D N -0.220 120.277 120.400 0.161 0.000 2.117 323 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 323 D C 2.283 178.669 176.300 0.142 0.000 0.982 323 D CA 0.497 54.627 54.000 0.216 0.000 0.828 323 D CB -0.015 40.949 40.800 0.273 0.000 0.967 323 D HN 0.097 nan 8.370 nan 0.000 0.464 324 V N 1.483 121.451 119.914 0.090 0.000 2.358 324 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 324 V C 2.510 178.650 176.094 0.077 0.000 1.047 324 V CA 0.855 63.186 62.300 0.051 0.000 1.035 324 V CB -0.292 31.552 31.823 0.034 0.000 0.658 324 V HN 0.146 nan 8.190 nan 0.000 0.452 325 L N 0.162 121.428 121.223 0.072 0.000 2.042 325 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 325 L C 2.495 179.399 176.870 0.058 0.000 1.076 325 L CA 1.993 56.868 54.840 0.060 0.000 0.749 325 L CB -1.245 40.847 42.059 0.056 0.000 0.893 325 L HN 0.493 nan 8.230 nan 0.000 0.432 326 E N -1.205 119.050 120.200 0.091 0.000 2.077 326 E HA -0.287 4.062 4.350 -0.000 0.000 0.193 326 E C 2.281 178.920 176.600 0.065 0.000 0.989 326 E CA 1.160 57.631 56.400 0.118 0.000 0.800 326 E CB -0.202 29.629 29.700 0.219 0.000 0.746 326 E HN 0.366 nan 8.360 nan 0.000 0.452 327 F N 1.290 121.113 119.950 -0.212 0.000 2.102 327 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 327 F C 1.895 177.607 175.800 -0.147 0.000 1.105 327 F CA 1.295 59.004 58.000 -0.486 0.000 1.239 327 F CB -0.235 38.285 39.000 -0.799 0.000 0.991 327 F HN -0.008 nan 8.300 nan 0.000 0.474 328 L N 0.086 121.219 121.223 -0.151 0.000 2.191 328 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 328 L C 2.554 179.369 176.870 -0.093 0.000 1.103 328 L CA 1.002 55.772 54.840 -0.118 0.000 0.769 328 L CB -0.680 41.390 42.059 0.019 0.000 0.908 328 L HN 0.075 nan 8.230 nan 0.000 0.438 329 K N -0.032 120.323 120.400 -0.076 0.000 2.025 329 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 329 K C 2.075 178.632 176.600 -0.072 0.000 1.049 329 K CA 1.147 57.408 56.287 -0.044 0.000 0.933 329 K CB -0.416 32.079 32.500 -0.007 0.000 0.714 329 K HN 0.158 nan 8.250 nan 0.000 0.438 330 V N 0.642 120.493 119.914 -0.105 0.000 2.343 330 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 330 V C 2.230 178.284 176.094 -0.067 0.000 1.051 330 V CA 1.737 64.003 62.300 -0.057 0.000 1.036 330 V CB -0.707 31.096 31.823 -0.033 0.000 0.654 330 V HN 0.212 nan 8.190 nan 0.000 0.451 331 Y N 1.479 121.504 120.300 -0.458 0.000 2.114 331 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 331 Y C 2.560 178.379 175.900 -0.136 0.000 1.165 331 Y CA 2.228 60.098 58.100 -0.384 0.000 1.148 331 Y CB -0.310 37.826 38.460 -0.540 0.000 0.972 331 Y HN 0.376 nan 8.280 nan 0.000 0.504 332 E N -0.033 120.101 120.200 -0.110 0.000 2.077 332 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 332 E C 2.167 178.657 176.600 -0.183 0.000 0.989 332 E CA 1.345 57.664 56.400 -0.133 0.000 0.800 332 E CB -0.254 29.423 29.700 -0.039 0.000 0.746 332 E HN 0.403 nan 8.360 nan 0.000 0.452 333 K N 0.527 120.822 120.400 -0.174 0.000 2.281 333 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 333 K C 1.037 177.383 176.600 -0.425 0.000 1.046 333 K CA 1.108 57.234 56.287 -0.268 0.000 0.938 333 K CB 0.063 32.398 32.500 -0.276 0.000 0.737 333 K HN 0.276 nan 8.250 nan 0.000 0.458 334 H N -0.267 118.662 119.070 -0.236 0.000 2.487 334 H HA 0.134 4.690 4.556 -0.000 0.000 0.290 334 H C 0.095 175.248 175.328 -0.292 0.000 1.081 334 H CA 0.089 55.998 56.048 -0.232 0.000 1.116 334 H CB 0.489 30.119 29.762 -0.221 0.000 1.560 334 H HN 0.185 nan 8.280 nan 0.000 0.548 335 S N 0.000 115.558 115.700 -0.237 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.065 58.200 -0.225 0.000 1.107 335 S CB 0.000 63.004 63.200 -0.326 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517