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 3l1t_1_D DATA FIRST_RESID 37 DATA SEQUENCE TVEAKNETFA PQHPDQYLSW KATSEQSERV DALAEDPRLV ILWAGYPFSR DATA SEQUENCE DYNKPRGHAF AVTDVRETLR TGAPKNAEDG PLPMACWSCK SPDVARLIQK DATA SEQUENCE DGEDGYFHGK WARGGPEIVN NLGCADCHNT ASPEFAKGKP ELTLSRPYAA DATA SEQUENCE RAMEAIGKPF EKAGRFDQQS MVCGQCHVEY YFDGKNKAVK FPWDDGMKVE DATA SEQUENCE NMEQYYDKIA FSDWTNSLSK TPMLKAQHPE YETWTAGIHG KNNVTCIDCH DATA SEQUENCE MPKVQNAEGK LYTDHKIGNP FDNFAQTCAN CHTQDKAALQ KVVAERKQSI DATA SEQUENCE NDLKIKVEDQ LVHAHFEAKA ALDAGATEAE MKPIQDDIRH AQWRWDLAIA DATA SEQUENCE SHGIHMHAPE EGLRMLGTAM DKAADARTKL ARLLATKGIT HEIQIPDIST DATA SEQUENCE KEKAQQAIGL NMEQIKAEKQ DFIKTVIPQW EEQARKNGLL S 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.675 174.700 -0.041 0.000 1.109 37 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 37 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 38 V N 1.897 121.784 119.914 -0.045 0.000 2.419 38 V HA 0.692 4.816 4.120 0.007 0.000 0.287 38 V C -0.571 175.511 176.094 -0.021 0.000 1.017 38 V CA -0.473 61.799 62.300 -0.046 0.000 0.844 38 V CB 1.383 33.158 31.823 -0.080 0.000 1.011 38 V HN 0.935 nan 8.190 nan 0.000 0.429 39 E N 5.335 125.554 120.200 0.031 0.000 2.029 39 E HA 0.519 4.874 4.350 0.007 0.000 0.276 39 E C 0.750 177.413 176.600 0.104 0.000 1.163 39 E CA 0.687 57.129 56.400 0.070 0.000 0.909 39 E CB 1.295 31.070 29.700 0.127 0.000 1.046 39 E HN 0.812 nan 8.360 nan 0.000 0.406 40 A N 5.500 128.345 122.820 0.042 0.000 2.238 40 A HA 0.070 4.394 4.320 0.007 0.000 0.210 40 A C 0.384 178.014 177.584 0.077 0.000 1.179 40 A CA 0.007 52.068 52.037 0.039 0.000 0.827 40 A CB 0.098 19.091 19.000 -0.011 0.000 0.856 40 A HN 0.398 nan 8.150 nan 0.000 0.488 41 K N 1.932 122.375 120.400 0.073 0.000 2.220 41 K HA 0.142 4.466 4.320 0.007 0.000 0.283 41 K C -0.064 176.617 176.600 0.134 0.000 1.098 41 K CA -0.408 55.923 56.287 0.073 0.000 0.928 41 K CB 0.352 32.856 32.500 0.007 0.000 1.214 41 K HN 0.331 nan 8.250 nan 0.000 0.442 42 N N 3.050 121.868 118.700 0.197 0.000 2.025 42 N HA -0.221 4.523 4.740 0.007 0.000 0.194 42 N C 1.438 177.145 175.510 0.327 0.000 1.044 42 N CA 1.465 54.666 53.050 0.253 0.000 0.851 42 N CB 0.011 38.513 38.487 0.025 0.000 1.036 42 N HN 0.606 nan 8.380 nan 0.000 0.422 43 E N 1.219 121.571 120.200 0.253 0.000 2.208 43 E HA -0.215 4.140 4.350 0.007 0.000 0.202 43 E C 1.335 177.820 176.600 -0.192 0.000 1.014 43 E CA 1.405 57.770 56.400 -0.058 0.000 0.819 43 E CB -1.551 28.142 29.700 -0.011 0.000 0.735 43 E HN 0.252 nan 8.360 nan 0.000 0.469 44 T N 0.368 114.813 114.554 -0.183 0.000 2.932 44 T HA -0.159 4.195 4.350 0.007 0.000 0.269 44 T C 0.835 175.170 174.700 -0.608 0.000 1.131 44 T CA 1.593 63.432 62.100 -0.435 0.000 1.107 44 T CB -0.386 68.112 68.868 -0.617 0.000 0.824 44 T HN 0.294 nan 8.240 nan 0.000 0.552 45 F N -0.503 119.381 119.950 -0.110 0.000 2.706 45 F HA 0.528 5.059 4.527 0.007 0.000 0.308 45 F C 2.127 177.819 175.800 -0.180 0.000 1.095 45 F CA -0.338 57.633 58.000 -0.047 0.000 1.244 45 F CB -0.328 38.753 39.000 0.135 0.000 1.063 45 F HN 0.027 nan 8.300 nan 0.000 0.582 46 A N 1.427 124.044 122.820 -0.340 0.000 1.917 46 A HA -0.132 4.193 4.320 0.007 0.000 0.219 46 A C -0.286 177.148 177.584 -0.249 0.000 1.182 46 A CA 1.844 53.530 52.037 -0.585 0.000 0.633 46 A CB -1.809 16.546 19.000 -1.075 0.000 0.819 46 A HN 0.198 nan 8.150 nan 0.000 0.448 47 P HA -0.134 nan 4.420 nan 0.000 0.215 47 P C 1.636 178.818 177.300 -0.196 0.000 1.157 47 P CA 1.596 64.590 63.100 -0.178 0.000 0.863 47 P CB 0.003 31.599 31.700 -0.173 0.000 0.787 48 Q N -1.138 118.502 119.800 -0.267 0.000 2.212 48 Q HA -0.080 4.265 4.340 0.007 0.000 0.199 48 Q C 0.069 175.696 176.000 -0.621 0.000 0.950 48 Q CA 1.301 56.822 55.803 -0.470 0.000 0.863 48 Q CB -0.293 28.070 28.738 -0.625 0.000 0.944 48 Q HN 0.390 nan 8.270 nan 0.000 0.465 49 H N -0.878 118.132 119.070 -0.099 0.000 2.379 49 H HA 0.213 4.774 4.556 0.007 0.000 0.229 49 H C -2.028 173.265 175.328 -0.058 0.000 1.423 49 H CA -1.688 54.285 56.048 -0.125 0.000 1.375 49 H CB 1.164 30.811 29.762 -0.192 0.000 1.592 49 H HN 0.182 nan 8.280 nan 0.000 0.507 50 P HA -0.138 nan 4.420 nan 0.000 0.217 50 P C 0.686 177.990 177.300 0.008 0.000 1.151 50 P CA 1.090 64.212 63.100 0.036 0.000 0.828 50 P CB 0.736 32.419 31.700 -0.028 0.000 0.788 51 D N -0.099 120.203 120.400 -0.163 0.000 2.103 51 D HA -0.124 4.520 4.640 0.007 0.000 0.199 51 D C 2.132 178.286 176.300 -0.243 0.000 0.978 51 D CA 1.205 54.953 54.000 -0.419 0.000 0.829 51 D CB -0.477 39.703 40.800 -1.034 0.000 0.981 51 D HN 0.117 nan 8.370 nan 0.000 0.464 52 Q N -0.204 119.490 119.800 -0.176 0.000 2.050 52 Q HA -0.143 4.202 4.340 0.007 0.000 0.202 52 Q C 2.034 178.017 176.000 -0.029 0.000 0.980 52 Q CA 0.942 56.601 55.803 -0.241 0.000 0.840 52 Q CB -0.768 27.602 28.738 -0.613 0.000 0.898 52 Q HN 0.437 nan 8.270 nan 0.000 0.424 53 Y N 0.544 120.832 120.300 -0.021 0.000 2.165 53 Y HA -0.204 4.350 4.550 0.007 0.000 0.286 53 Y C 1.629 177.710 175.900 0.302 0.000 1.155 53 Y CA 1.451 59.641 58.100 0.149 0.000 1.164 53 Y CB -0.057 38.473 38.460 0.117 0.000 0.978 53 Y HN 0.057 nan 8.280 nan 0.000 0.513 54 L N -0.674 120.671 121.223 0.202 0.000 2.131 54 L HA -0.158 4.186 4.340 0.007 0.000 0.206 54 L C 2.632 179.559 176.870 0.095 0.000 1.087 54 L CA 1.272 56.193 54.840 0.134 0.000 0.767 54 L CB -0.640 41.506 42.059 0.145 0.000 0.917 54 L HN 0.290 nan 8.230 nan 0.000 0.441 55 S N -0.872 114.926 115.700 0.164 0.000 2.368 55 S HA -0.248 4.227 4.470 0.007 0.000 0.224 55 S C 1.643 176.363 174.600 0.200 0.000 1.029 55 S CA 0.742 59.068 58.200 0.209 0.000 0.988 55 S CB -1.017 62.390 63.200 0.345 0.000 0.838 55 S HN 0.576 nan 8.310 nan 0.000 0.462 56 W N 2.814 124.153 121.300 0.064 0.000 2.317 56 W HA -0.152 4.512 4.660 0.007 0.000 0.318 56 W C 2.271 178.755 176.519 -0.059 0.000 1.227 56 W CA 1.861 59.231 57.345 0.043 0.000 1.269 56 W CB -0.426 29.019 29.460 -0.025 0.000 1.155 56 W HN 0.245 nan 8.180 nan 0.000 0.484 57 K N -0.015 120.176 120.400 -0.348 0.000 2.209 57 K HA -0.096 4.228 4.320 0.007 0.000 0.204 57 K C 2.075 178.432 176.600 -0.404 0.000 1.048 57 K CA 1.229 57.110 56.287 -0.676 0.000 0.940 57 K CB -0.445 31.808 32.500 -0.411 0.000 0.729 57 K HN 0.189 nan 8.250 nan 0.000 0.451 58 A N 0.608 123.311 122.820 -0.194 0.000 2.172 58 A HA -0.095 4.229 4.320 0.007 0.000 0.216 58 A C 1.846 179.380 177.584 -0.083 0.000 1.154 58 A CA 1.649 53.631 52.037 -0.091 0.000 0.701 58 A CB -0.827 18.173 19.000 0.000 0.000 0.789 58 A HN 0.542 nan 8.150 nan 0.000 0.465 59 T N -1.454 113.015 114.554 -0.142 0.000 3.139 59 T HA -0.111 4.244 4.350 0.007 0.000 0.267 59 T C 1.605 176.310 174.700 0.008 0.000 1.164 59 T CA 1.569 63.629 62.100 -0.066 0.000 1.075 59 T CB -0.766 68.052 68.868 -0.083 0.000 0.904 59 T HN 0.677 nan 8.240 nan 0.000 0.540 60 S N 0.338 115.992 115.700 -0.078 0.000 2.603 60 S HA 0.109 4.583 4.470 0.007 0.000 0.220 60 S C 1.552 176.270 174.600 0.197 0.000 0.967 60 S CA 0.077 58.278 58.200 0.003 0.000 0.920 60 S CB -0.262 62.781 63.200 -0.263 0.000 0.773 60 S HN 0.676 nan 8.310 nan 0.000 0.529 61 E N 1.018 121.280 120.200 0.104 0.000 2.358 61 E HA 0.017 4.371 4.350 0.007 0.000 0.195 61 E C 0.366 177.026 176.600 0.099 0.000 1.010 61 E CA 0.455 56.911 56.400 0.094 0.000 0.856 61 E CB 0.013 29.744 29.700 0.051 0.000 0.795 61 E HN 0.701 nan 8.360 nan 0.000 0.504 62 Q N 0.406 120.281 119.800 0.125 0.000 2.835 62 Q HA 0.127 4.471 4.340 0.007 0.000 0.235 62 Q C 0.158 176.146 176.000 -0.021 0.000 1.313 62 Q CA -0.191 55.645 55.803 0.056 0.000 1.053 62 Q CB 0.779 29.545 28.738 0.046 0.000 1.443 62 Q HN 0.076 nan 8.270 nan 0.000 0.576 63 S N -0.609 115.017 115.700 -0.124 0.000 2.666 63 S HA 0.043 4.518 4.470 0.007 0.000 0.239 63 S C 0.404 174.763 174.600 -0.402 0.000 1.031 63 S CA -0.533 57.394 58.200 -0.456 0.000 1.015 63 S CB 0.326 63.454 63.200 -0.119 0.000 0.981 63 S HN 0.554 nan 8.310 nan 0.000 0.547 64 E N 2.126 122.193 120.200 -0.222 0.000 2.376 64 E HA 0.138 4.492 4.350 0.007 0.000 0.266 64 E C -0.270 176.205 176.600 -0.210 0.000 1.009 64 E CA -0.235 56.062 56.400 -0.172 0.000 0.902 64 E CB 0.498 30.136 29.700 -0.103 0.000 0.972 64 E HN 0.298 nan 8.360 nan 0.000 0.439 65 R N 4.725 125.114 120.500 -0.185 0.000 2.396 65 R HA 0.238 4.583 4.340 0.007 0.000 0.292 65 R C -1.421 174.807 176.300 -0.121 0.000 1.240 65 R CA -0.568 55.428 56.100 -0.172 0.000 1.270 65 R CB 0.696 30.890 30.300 -0.177 0.000 1.108 65 R HN 0.324 nan 8.270 nan 0.000 0.573 66 V N 3.129 122.971 119.914 -0.120 0.000 2.530 66 V HA 0.031 4.156 4.120 0.007 0.000 0.282 66 V C 0.328 176.368 176.094 -0.089 0.000 1.048 66 V CA -0.358 61.888 62.300 -0.090 0.000 0.997 66 V CB 1.249 33.021 31.823 -0.084 0.000 0.987 66 V HN 0.589 nan 8.190 nan 0.000 0.477 67 D N 3.956 124.327 120.400 -0.048 0.000 2.344 67 D HA 0.338 4.983 4.640 0.007 0.000 0.253 67 D C 0.834 177.141 176.300 0.011 0.000 1.255 67 D CA 0.253 54.240 54.000 -0.021 0.000 0.894 67 D CB 1.613 42.416 40.800 0.004 0.000 1.067 67 D HN 0.596 nan 8.370 nan 0.000 0.492 68 A N 4.226 127.049 122.820 0.005 0.000 1.968 68 A HA -0.056 4.269 4.320 0.007 0.000 0.217 68 A C 2.204 179.920 177.584 0.219 0.000 1.169 68 A CA 0.621 52.718 52.037 0.100 0.000 0.638 68 A CB -0.291 18.735 19.000 0.043 0.000 0.812 68 A HN 0.685 nan 8.150 nan 0.000 0.446 69 L N -0.893 120.475 121.223 0.241 0.000 2.141 69 L HA -0.118 4.226 4.340 0.007 0.000 0.209 69 L C 2.928 179.882 176.870 0.140 0.000 1.094 69 L CA 0.930 55.913 54.840 0.239 0.000 0.763 69 L CB -0.392 41.815 42.059 0.245 0.000 0.908 69 L HN 0.407 nan 8.230 nan 0.000 0.437 70 A N -0.473 122.408 122.820 0.101 0.000 2.016 70 A HA -0.183 4.141 4.320 0.007 0.000 0.217 70 A C 2.271 179.893 177.584 0.063 0.000 1.162 70 A CA 1.209 53.286 52.037 0.067 0.000 0.662 70 A CB -0.318 18.709 19.000 0.045 0.000 0.812 70 A HN 0.434 nan 8.150 nan 0.000 0.450 71 E N -0.519 119.727 120.200 0.076 0.000 2.106 71 E HA -0.178 4.176 4.350 0.007 0.000 0.192 71 E C -0.431 176.217 176.600 0.080 0.000 0.984 71 E CA 1.154 57.597 56.400 0.072 0.000 0.806 71 E CB 0.115 29.863 29.700 0.081 0.000 0.750 71 E HN 0.410 nan 8.360 nan 0.000 0.458 72 D N -1.076 119.387 120.400 0.104 0.000 2.330 72 D HA 0.167 4.812 4.640 0.007 0.000 0.249 72 D C -2.318 174.026 176.300 0.074 0.000 1.306 72 D CA -2.104 51.948 54.000 0.088 0.000 0.956 72 D CB 1.517 42.388 40.800 0.118 0.000 1.261 72 D HN -0.152 nan 8.370 nan 0.000 0.544 73 P HA -0.019 nan 4.420 nan 0.000 0.228 73 P C 1.029 178.330 177.300 0.001 0.000 1.151 73 P CA 0.669 63.791 63.100 0.036 0.000 0.770 73 P CB 0.276 31.990 31.700 0.023 0.000 0.786 74 R N -0.526 119.952 120.500 -0.036 0.000 2.115 74 R HA -0.009 4.336 4.340 0.007 0.000 0.230 74 R C 2.139 178.323 176.300 -0.193 0.000 1.111 74 R CA 0.886 56.924 56.100 -0.104 0.000 0.976 74 R CB -1.018 29.199 30.300 -0.139 0.000 0.870 74 R HN 0.249 nan 8.270 nan 0.000 0.445 75 L N 0.421 121.527 121.223 -0.194 0.000 2.129 75 L HA -0.206 4.138 4.340 0.007 0.000 0.212 75 L C 2.274 178.994 176.870 -0.250 0.000 1.087 75 L CA 1.045 55.621 54.840 -0.441 0.000 0.757 75 L CB -0.668 41.233 42.059 -0.262 0.000 0.896 75 L HN 0.050 nan 8.230 nan 0.000 0.434 76 V N 0.011 119.915 119.914 -0.016 0.000 2.295 76 V HA -0.280 3.844 4.120 0.007 0.000 0.246 76 V C 2.467 178.571 176.094 0.017 0.000 1.049 76 V CA 1.503 63.849 62.300 0.077 0.000 1.024 76 V CB -0.354 31.521 31.823 0.086 0.000 0.648 76 V HN 0.273 nan 8.190 nan 0.000 0.447 77 I N -0.063 120.484 120.570 -0.038 0.000 2.208 77 I HA -0.226 3.948 4.170 0.007 0.000 0.245 77 I C 2.371 178.358 176.117 -0.218 0.000 1.097 77 I CA 1.781 63.035 61.300 -0.077 0.000 1.363 77 I CB -1.242 36.771 38.000 0.023 0.000 1.051 77 I HN 0.282 nan 8.210 nan 0.000 0.413 78 L N -1.323 119.732 121.223 -0.280 0.000 2.141 78 L HA -0.159 4.185 4.340 0.007 0.000 0.209 78 L C 1.684 178.544 176.870 -0.015 0.000 1.094 78 L CA 1.012 55.651 54.840 -0.335 0.000 0.763 78 L CB -0.499 41.205 42.059 -0.593 0.000 0.908 78 L HN 0.380 nan 8.230 nan 0.000 0.437 79 W N 0.593 121.931 121.300 0.063 0.000 3.102 79 W HA 0.395 5.059 4.660 0.007 0.000 0.401 79 W C 0.787 177.294 176.519 -0.019 0.000 1.070 79 W CA -1.352 55.998 57.345 0.008 0.000 1.921 79 W CB -0.760 28.654 29.460 -0.076 0.000 1.118 79 W HN -0.080 nan 8.180 nan 0.000 0.647 80 A N 0.638 123.580 122.820 0.203 0.000 2.561 80 A HA 0.395 4.719 4.320 0.007 0.000 0.251 80 A C 1.493 179.229 177.584 0.254 0.000 1.062 80 A CA 1.644 53.759 52.037 0.131 0.000 0.761 80 A CB -0.416 18.578 19.000 -0.010 0.000 0.986 80 A HN 0.934 nan 8.150 nan 0.000 0.510 81 G N 0.562 109.450 108.800 0.147 0.000 2.176 81 G HA2 -0.218 3.747 3.960 0.007 0.000 0.232 81 G HA3 -0.218 3.747 3.960 0.007 0.000 0.232 81 G C -0.106 174.822 174.900 0.046 0.000 0.986 81 G CA 0.479 45.690 45.100 0.186 0.000 0.643 81 G HN 1.260 nan 8.290 nan 0.000 0.522 82 Y N 0.417 120.450 120.300 -0.445 0.000 2.485 82 Y HA 0.608 5.163 4.550 0.007 0.000 0.345 82 Y C -1.776 173.927 175.900 -0.328 0.000 0.998 82 Y CA -2.121 55.580 58.100 -0.665 0.000 1.059 82 Y CB 2.126 39.674 38.460 -1.519 0.000 1.234 82 Y HN -0.069 nan 8.280 nan 0.000 0.461 83 P HA -0.159 nan 4.420 nan 0.000 0.218 83 P C 1.317 178.375 177.300 -0.402 0.000 1.148 83 P CA 1.616 64.418 63.100 -0.497 0.000 0.822 83 P CB 0.009 31.328 31.700 -0.635 0.000 0.784 84 F N 0.432 120.072 119.950 -0.515 0.000 2.307 84 F HA -0.170 4.362 4.527 0.007 0.000 0.301 84 F C 2.251 178.049 175.800 -0.003 0.000 1.076 84 F CA 1.769 59.546 58.000 -0.373 0.000 1.383 84 F CB -1.061 37.387 39.000 -0.919 0.000 1.055 84 F HN 0.021 nan 8.300 nan 0.000 0.526 85 S N -0.698 115.115 115.700 0.189 0.000 2.603 85 S HA 0.024 4.498 4.470 0.007 0.000 0.220 85 S C 1.799 176.472 174.600 0.122 0.000 0.967 85 S CA 0.072 58.416 58.200 0.240 0.000 0.920 85 S CB -0.183 63.126 63.200 0.182 0.000 0.773 85 S HN 0.388 nan 8.310 nan 0.000 0.529 86 R N 0.524 121.044 120.500 0.033 0.000 2.123 86 R HA 0.304 4.648 4.340 0.007 0.000 0.209 86 R C -0.446 175.861 176.300 0.011 0.000 1.078 86 R CA 0.804 56.902 56.100 -0.004 0.000 1.028 86 R CB 0.164 30.418 30.300 -0.077 0.000 0.939 86 R HN 0.351 nan 8.270 nan 0.000 0.463 87 D N -0.914 119.481 120.400 -0.009 0.000 2.861 87 D HA 0.126 4.770 4.640 0.007 0.000 0.216 87 D C -2.016 174.312 176.300 0.048 0.000 1.323 87 D CA -0.546 53.457 54.000 0.005 0.000 0.917 87 D CB 1.192 41.949 40.800 -0.072 0.000 1.582 87 D HN -0.099 nan 8.370 nan 0.000 0.576 88 Y N 3.535 123.842 120.300 0.012 0.000 2.323 88 Y HA 0.465 5.019 4.550 0.007 0.000 0.322 88 Y C -1.665 174.305 175.900 0.116 0.000 1.133 88 Y CA -0.701 57.447 58.100 0.080 0.000 1.093 88 Y CB 1.007 39.662 38.460 0.325 0.000 1.203 88 Y HN 0.219 nan 8.280 nan 0.000 0.427 89 N N 4.836 123.356 118.700 -0.301 0.000 2.362 89 N HA 0.392 5.136 4.740 0.007 0.000 0.299 89 N C -1.170 174.057 175.510 -0.470 0.000 1.170 89 N CA -0.910 51.948 53.050 -0.320 0.000 0.825 89 N CB 1.955 40.344 38.487 -0.163 0.000 1.299 89 N HN 0.536 nan 8.380 nan 0.000 0.502 90 K N 1.403 121.575 120.400 -0.380 0.000 2.355 90 K HA 0.194 4.518 4.320 0.007 0.000 0.270 90 K C -1.941 174.494 176.600 -0.275 0.000 1.003 90 K CA -0.881 55.138 56.287 -0.446 0.000 0.957 90 K CB 0.006 32.261 32.500 -0.407 0.000 0.939 90 K HN 0.409 nan 8.250 nan 0.000 0.482 91 P HA 0.034 nan 4.420 nan 0.000 0.272 91 P C -0.518 176.734 177.300 -0.081 0.000 1.254 91 P CA 0.010 63.071 63.100 -0.064 0.000 0.795 91 P CB 0.627 32.347 31.700 0.034 0.000 1.022 92 R N -1.888 118.594 120.500 -0.029 0.000 3.014 92 R HA 0.637 4.981 4.340 0.007 0.000 0.262 92 R C 0.089 176.417 176.300 0.047 0.000 1.066 92 R CA -1.023 55.047 56.100 -0.050 0.000 0.939 92 R CB -0.312 29.879 30.300 -0.181 0.000 1.372 92 R HN 0.403 nan 8.270 nan 0.000 0.431 93 G N -0.398 108.464 108.800 0.104 0.000 2.562 93 G HA2 -0.002 3.962 3.960 0.007 0.000 0.233 93 G HA3 -0.002 3.962 3.960 0.007 0.000 0.233 93 G C 0.121 175.170 174.900 0.248 0.000 1.266 93 G CA -0.029 45.166 45.100 0.158 0.000 0.852 93 G HN 0.693 nan 8.290 nan 0.000 0.581 94 H N 1.581 120.716 119.070 0.109 0.000 2.352 94 H HA -0.165 4.395 4.556 0.007 0.000 0.299 94 H C 2.802 178.151 175.328 0.035 0.000 1.097 94 H CA 0.989 57.091 56.048 0.090 0.000 1.311 94 H CB 0.242 30.057 29.762 0.087 0.000 1.377 94 H HN 0.582 nan 8.280 nan 0.000 0.504 95 A N 0.342 123.163 122.820 0.001 0.000 2.234 95 A HA -0.160 4.165 4.320 0.007 0.000 0.216 95 A C 1.205 178.608 177.584 -0.302 0.000 1.167 95 A CA 1.135 53.014 52.037 -0.264 0.000 0.698 95 A CB -0.658 18.028 19.000 -0.525 0.000 0.779 95 A HN 0.355 nan 8.150 nan 0.000 0.475 96 F N -1.498 118.479 119.950 0.046 0.000 2.695 96 F HA 0.353 4.884 4.527 0.007 0.000 0.303 96 F C 2.181 178.042 175.800 0.102 0.000 1.091 96 F CA 0.077 58.114 58.000 0.063 0.000 1.300 96 F CB -0.051 38.974 39.000 0.042 0.000 1.071 96 F HN 0.222 nan 8.300 nan 0.000 0.578 97 A N 0.294 123.264 122.820 0.250 0.000 1.851 97 A HA -0.168 4.157 4.320 0.007 0.000 0.216 97 A C 2.343 180.074 177.584 0.246 0.000 1.195 97 A CA 2.341 54.512 52.037 0.224 0.000 0.622 97 A CB -1.125 17.985 19.000 0.183 0.000 0.831 97 A HN 0.120 nan 8.150 nan 0.000 0.444 98 V N 0.001 120.071 119.914 0.260 0.000 2.231 98 V HA -0.276 3.848 4.120 0.007 0.000 0.248 98 V C 3.020 179.325 176.094 0.352 0.000 1.054 98 V CA 2.743 65.251 62.300 0.346 0.000 1.015 98 V CB -1.304 30.697 31.823 0.298 0.000 0.638 98 V HN 0.830 nan 8.190 nan 0.000 0.444 99 T N -1.589 113.131 114.554 0.277 0.000 2.833 99 T HA -0.222 4.132 4.350 0.007 0.000 0.269 99 T C 1.603 176.457 174.700 0.256 0.000 1.054 99 T CA 1.834 64.096 62.100 0.270 0.000 1.135 99 T CB -0.418 68.588 68.868 0.230 0.000 0.869 99 T HN 0.468 nan 8.240 nan 0.000 0.466 100 D N 0.391 120.935 120.400 0.239 0.000 2.144 100 D HA -0.023 4.622 4.640 0.007 0.000 0.200 100 D C 2.172 178.537 176.300 0.108 0.000 0.978 100 D CA 0.850 54.947 54.000 0.161 0.000 0.833 100 D CB -0.510 40.377 40.800 0.144 0.000 0.961 100 D HN 0.344 nan 8.370 nan 0.000 0.470 101 V N 0.759 120.755 119.914 0.137 0.000 2.548 101 V HA -0.157 3.967 4.120 0.007 0.000 0.249 101 V C 2.179 178.334 176.094 0.101 0.000 1.055 101 V CA 1.363 63.674 62.300 0.018 0.000 1.065 101 V CB -0.099 31.728 31.823 0.006 0.000 0.681 101 V HN 0.073 nan 8.190 nan 0.000 0.462 102 R N -0.115 120.619 120.500 0.391 0.000 2.081 102 R HA -0.121 4.223 4.340 0.007 0.000 0.235 102 R C 2.150 178.688 176.300 0.396 0.000 1.131 102 R CA 1.995 58.458 56.100 0.604 0.000 0.960 102 R CB -0.211 30.436 30.300 0.578 0.000 0.856 102 R HN 0.605 nan 8.270 nan 0.000 0.436 103 E N -0.145 120.192 120.200 0.228 0.000 2.318 103 E HA -0.021 4.333 4.350 0.007 0.000 0.193 103 E C 0.529 177.157 176.600 0.047 0.000 0.998 103 E CA 0.165 56.657 56.400 0.154 0.000 0.859 103 E CB 0.275 30.052 29.700 0.127 0.000 0.812 103 E HN 0.073 nan 8.360 nan 0.000 0.492 104 T N 0.554 115.090 114.554 -0.029 0.000 2.940 104 T HA 0.018 4.373 4.350 0.007 0.000 0.309 104 T C 1.289 175.894 174.700 -0.158 0.000 1.056 104 T CA -0.187 61.846 62.100 -0.111 0.000 1.137 104 T CB 0.506 69.263 68.868 -0.186 0.000 0.976 104 T HN 0.057 nan 8.240 nan 0.000 0.547 105 L N 4.143 125.279 121.223 -0.144 0.000 2.353 105 L HA -0.043 4.301 4.340 0.007 0.000 0.220 105 L C 2.919 179.643 176.870 -0.244 0.000 1.133 105 L CA 0.865 55.609 54.840 -0.159 0.000 0.798 105 L CB -0.424 41.567 42.059 -0.112 0.000 0.922 105 L HN 0.690 nan 8.230 nan 0.000 0.445 106 R N 0.046 120.354 120.500 -0.319 0.000 2.127 106 R HA -0.126 4.218 4.340 0.007 0.000 0.238 106 R C 2.022 178.059 176.300 -0.438 0.000 1.134 106 R CA 1.908 57.757 56.100 -0.417 0.000 0.975 106 R CB -0.619 29.354 30.300 -0.544 0.000 0.865 106 R HN 0.487 nan 8.270 nan 0.000 0.447 107 T N -2.027 112.223 114.554 -0.507 0.000 3.107 107 T HA 0.246 4.601 4.350 0.007 0.000 0.249 107 T C 1.144 175.594 174.700 -0.418 0.000 1.096 107 T CA 0.161 61.868 62.100 -0.653 0.000 1.012 107 T CB 0.219 68.308 68.868 -1.299 0.000 0.977 107 T HN 0.438 nan 8.240 nan 0.000 0.527 108 G N 1.737 110.342 108.800 -0.325 0.000 2.581 108 G HA2 0.032 3.996 3.960 0.007 0.000 0.289 108 G HA3 0.032 3.996 3.960 0.007 0.000 0.289 108 G C 0.189 174.829 174.900 -0.433 0.000 1.303 108 G CA -0.155 44.783 45.100 -0.270 0.000 0.931 108 G HN 1.439 nan 8.290 nan 0.000 0.555 109 A N 1.026 123.636 122.820 -0.349 0.000 3.064 109 A HA 0.708 5.032 4.320 0.007 0.000 0.339 109 A C -1.708 175.769 177.584 -0.177 0.000 1.078 109 A CA -0.390 51.376 52.037 -0.452 0.000 0.869 109 A CB 0.747 19.687 19.000 -0.100 0.000 1.067 109 A HN 0.693 nan 8.150 nan 0.000 0.480 110 P HA 0.135 nan 4.420 nan 0.000 0.268 110 P C 0.039 177.495 177.300 0.260 0.000 1.204 110 P CA 0.240 63.413 63.100 0.121 0.000 0.768 110 P CB 1.105 32.954 31.700 0.249 0.000 0.842 111 K N 1.549 122.067 120.400 0.197 0.000 2.348 111 K HA 0.062 4.386 4.320 0.007 0.000 0.194 111 K C 0.658 177.371 176.600 0.188 0.000 1.052 111 K CA 0.433 56.834 56.287 0.190 0.000 1.004 111 K CB 0.082 32.657 32.500 0.124 0.000 0.873 111 K HN 0.623 nan 8.250 nan 0.000 0.523 112 N N -1.750 117.058 118.700 0.179 0.000 2.831 112 N HA 0.361 5.105 4.740 0.007 0.000 0.276 112 N C 0.008 175.610 175.510 0.153 0.000 1.416 112 N CA -0.609 52.534 53.050 0.155 0.000 0.799 112 N CB 0.981 39.530 38.487 0.103 0.000 1.554 112 N HN -0.173 nan 8.380 nan 0.000 0.541 113 A N -0.852 122.032 122.820 0.107 0.000 2.225 113 A HA -0.093 4.231 4.320 0.007 0.000 0.215 113 A C 0.737 178.356 177.584 0.058 0.000 1.164 113 A CA 0.928 53.003 52.037 0.063 0.000 0.710 113 A CB -0.532 18.481 19.000 0.023 0.000 0.780 113 A HN 0.679 nan 8.150 nan 0.000 0.473 114 E N -0.456 119.786 120.200 0.069 0.000 2.526 114 E HA 0.087 4.442 4.350 0.007 0.000 0.208 114 E C -0.589 176.048 176.600 0.062 0.000 0.997 114 E CA -0.242 56.190 56.400 0.054 0.000 0.961 114 E CB 0.266 29.994 29.700 0.047 0.000 1.030 114 E HN 0.488 nan 8.360 nan 0.000 0.483 115 D N 0.470 120.922 120.400 0.088 0.000 2.478 115 D HA 0.487 5.131 4.640 0.007 0.000 0.263 115 D C 0.255 176.614 176.300 0.098 0.000 1.153 115 D CA 0.476 54.527 54.000 0.085 0.000 1.038 115 D CB 1.268 42.126 40.800 0.097 0.000 1.120 115 D HN 0.103 nan 8.370 nan 0.000 0.564 116 G N 0.681 109.523 108.800 0.069 0.000 2.785 116 G HA2 -0.113 3.851 3.960 0.007 0.000 0.686 116 G HA3 -0.113 3.851 3.960 0.007 0.000 0.686 116 G C -1.827 173.092 174.900 0.032 0.000 1.155 116 G CA -0.277 44.858 45.100 0.058 0.000 0.760 116 G HN 0.392 nan 8.290 nan 0.000 0.624 117 P HA -0.028 nan 4.420 nan 0.000 0.219 117 P C 0.995 178.277 177.300 -0.030 0.000 1.146 117 P CA 1.118 64.193 63.100 -0.042 0.000 0.808 117 P CB 0.248 31.887 31.700 -0.101 0.000 0.779 118 L N -0.405 120.797 121.223 -0.036 0.000 2.286 118 L HA 0.539 4.883 4.340 0.007 0.000 0.265 118 L C -2.422 174.475 176.870 0.044 0.000 1.012 118 L CA -2.606 52.215 54.840 -0.030 0.000 0.818 118 L CB 1.954 43.907 42.059 -0.176 0.000 1.337 118 L HN -0.232 nan 8.230 nan 0.000 0.438 119 P HA 0.274 nan 4.420 nan 0.000 0.286 119 P C 0.237 177.549 177.300 0.021 0.000 1.292 119 P CA -0.712 62.376 63.100 -0.020 0.000 0.842 119 P CB 1.065 32.667 31.700 -0.164 0.000 1.207 120 M N 0.022 119.613 119.600 -0.014 0.000 2.260 120 M HA -0.142 4.342 4.480 0.007 0.000 0.261 120 M C 1.891 178.206 176.300 0.025 0.000 1.066 120 M CA 1.686 57.011 55.300 0.043 0.000 1.082 120 M CB -1.920 30.540 32.600 -0.234 0.000 1.388 120 M HN 0.457 nan 8.290 nan 0.000 0.419 121 A N -0.963 121.796 122.820 -0.102 0.000 2.070 121 A HA -0.171 4.153 4.320 0.007 0.000 0.220 121 A C 2.383 180.072 177.584 0.175 0.000 1.159 121 A CA 1.474 53.505 52.037 -0.010 0.000 0.656 121 A CB -1.111 17.507 19.000 -0.636 0.000 0.800 121 A HN 0.593 nan 8.150 nan 0.000 0.453 122 C N -2.542 116.823 119.300 0.108 0.000 2.419 122 C HA -0.131 4.333 4.460 0.007 0.000 0.283 122 C C 2.157 177.185 174.990 0.063 0.000 1.373 122 C CA 0.236 59.267 59.018 0.022 0.000 1.781 122 C CB -1.976 25.566 27.740 -0.329 0.000 1.886 122 C HN 0.862 nan 8.230 nan 0.000 0.520 123 W N 1.013 122.521 121.300 0.346 0.000 2.519 123 W HA -0.077 4.587 4.660 0.007 0.000 0.266 123 W C 2.528 179.198 176.519 0.252 0.000 1.253 123 W CA 0.614 58.151 57.345 0.320 0.000 1.274 123 W CB -0.635 29.003 29.460 0.296 0.000 1.114 123 W HN 0.147 nan 8.180 nan 0.000 0.596 124 S N -0.251 115.734 115.700 0.475 0.000 2.392 124 S HA -0.246 4.229 4.470 0.007 0.000 0.232 124 S C 1.166 175.924 174.600 0.263 0.000 1.041 124 S CA 1.353 59.788 58.200 0.392 0.000 1.026 124 S CB -0.691 62.738 63.200 0.381 0.000 0.845 124 S HN 0.325 nan 8.310 nan 0.000 0.465 125 C N 1.060 120.479 119.300 0.199 0.000 2.742 125 C HA 0.425 4.889 4.460 0.007 0.000 0.283 125 C C 1.365 176.412 174.990 0.095 0.000 1.451 125 C CA -0.801 58.284 59.018 0.112 0.000 1.785 125 C CB -0.611 27.152 27.740 0.039 0.000 2.664 125 C HN 0.371 nan 8.230 nan 0.000 0.544 126 K N 0.529 121.032 120.400 0.172 0.000 2.491 126 K HA 0.232 4.556 4.320 0.007 0.000 0.211 126 K C 0.276 176.991 176.600 0.192 0.000 1.210 126 K CA 0.461 56.866 56.287 0.197 0.000 1.003 126 K CB 0.995 33.678 32.500 0.305 0.000 1.009 126 K HN 0.358 nan 8.250 nan 0.000 0.577 127 S N 0.551 116.345 115.700 0.156 0.000 2.565 127 S HA 0.305 4.779 4.470 0.007 0.000 0.274 127 S C -2.774 171.849 174.600 0.039 0.000 1.144 127 S CA -0.838 57.432 58.200 0.118 0.000 0.849 127 S CB 1.721 65.004 63.200 0.139 0.000 1.103 127 S HN -0.189 nan 8.310 nan 0.000 0.455 128 P HA 0.198 nan 4.420 nan 0.000 0.241 128 P C 0.429 177.684 177.300 -0.075 0.000 1.191 128 P CA 0.431 63.506 63.100 -0.040 0.000 0.771 128 P CB -0.016 31.671 31.700 -0.023 0.000 0.929 129 D N -0.545 119.813 120.400 -0.070 0.000 2.350 129 D HA -0.062 4.583 4.640 0.007 0.000 0.216 129 D C 1.825 178.016 176.300 -0.182 0.000 0.968 129 D CA 0.605 54.529 54.000 -0.127 0.000 0.894 129 D CB -0.139 40.568 40.800 -0.156 0.000 0.909 129 D HN 0.025 nan 8.370 nan 0.000 0.520 130 V N 1.148 120.958 119.914 -0.173 0.000 2.283 130 V HA -0.179 3.945 4.120 0.007 0.000 0.243 130 V C 2.565 178.407 176.094 -0.420 0.000 1.039 130 V CA 1.698 63.798 62.300 -0.333 0.000 1.016 130 V CB -0.712 30.985 31.823 -0.210 0.000 0.650 130 V HN 0.169 nan 8.190 nan 0.000 0.449 131 A N 0.015 122.669 122.820 -0.277 0.000 2.019 131 A HA -0.238 4.086 4.320 0.007 0.000 0.219 131 A C 2.377 179.823 177.584 -0.229 0.000 1.164 131 A CA 1.979 53.859 52.037 -0.262 0.000 0.644 131 A CB -0.561 18.318 19.000 -0.202 0.000 0.805 131 A HN 0.510 nan 8.150 nan 0.000 0.449 132 R N -0.168 120.214 120.500 -0.197 0.000 2.070 132 R HA -0.056 4.288 4.340 0.007 0.000 0.232 132 R C 1.876 178.074 176.300 -0.170 0.000 1.138 132 R CA 1.732 57.738 56.100 -0.156 0.000 0.936 132 R CB -0.453 29.771 30.300 -0.128 0.000 0.839 132 R HN 0.486 nan 8.270 nan 0.000 0.429 133 L N 0.666 121.766 121.223 -0.205 0.000 2.265 133 L HA -0.141 4.203 4.340 0.007 0.000 0.215 133 L C 2.387 179.157 176.870 -0.168 0.000 1.117 133 L CA 0.838 55.584 54.840 -0.157 0.000 0.782 133 L CB -0.264 41.746 42.059 -0.082 0.000 0.914 133 L HN 0.343 nan 8.230 nan 0.000 0.441 134 I N -0.845 119.552 120.570 -0.289 0.000 2.353 134 I HA -0.246 3.928 4.170 0.007 0.000 0.248 134 I C 2.610 178.642 176.117 -0.142 0.000 1.119 134 I CA 1.095 62.252 61.300 -0.238 0.000 1.417 134 I CB -0.211 37.590 38.000 -0.332 0.000 1.078 134 I HN 0.372 nan 8.210 nan 0.000 0.421 135 Q N 0.863 120.576 119.800 -0.144 0.000 2.020 135 Q HA -0.259 4.086 4.340 0.007 0.000 0.202 135 Q C 2.215 178.168 176.000 -0.078 0.000 0.982 135 Q CA 1.765 57.506 55.803 -0.104 0.000 0.838 135 Q CB -0.009 28.667 28.738 -0.103 0.000 0.899 135 Q HN 0.359 nan 8.270 nan 0.000 0.423 136 K N 0.442 120.794 120.400 -0.081 0.000 1.965 136 K HA -0.184 4.140 4.320 0.007 0.000 0.220 136 K C 1.221 177.794 176.600 -0.045 0.000 1.046 136 K CA 2.024 58.274 56.287 -0.062 0.000 0.974 136 K CB -0.000 32.459 32.500 -0.067 0.000 0.738 136 K HN 0.089 nan 8.250 nan 0.000 0.444 137 D N -0.290 120.089 120.400 -0.036 0.000 2.355 137 D HA 0.138 4.782 4.640 0.007 0.000 0.218 137 D C 0.439 176.742 176.300 0.004 0.000 1.004 137 D CA 0.957 54.949 54.000 -0.013 0.000 0.880 137 D CB 0.299 41.101 40.800 0.004 0.000 0.911 137 D HN 0.578 nan 8.370 nan 0.000 0.528 138 G N 1.287 110.083 108.800 -0.006 0.000 2.722 138 G HA2 -0.267 3.697 3.960 0.007 0.000 0.686 138 G HA3 -0.267 3.697 3.960 0.007 0.000 0.686 138 G C 0.522 175.458 174.900 0.060 0.000 1.282 138 G CA -0.054 45.053 45.100 0.012 0.000 0.817 138 G HN 0.101 nan 8.290 nan 0.000 0.605 139 E N 0.312 120.558 120.200 0.076 0.000 2.068 139 E HA -0.269 4.085 4.350 0.007 0.000 0.207 139 E C 1.899 178.696 176.600 0.328 0.000 1.032 139 E CA 2.388 58.905 56.400 0.195 0.000 0.839 139 E CB -0.081 29.761 29.700 0.237 0.000 0.758 139 E HN 0.608 nan 8.360 nan 0.000 0.457 140 D N -0.968 119.580 120.400 0.246 0.000 2.144 140 D HA -0.108 4.537 4.640 0.007 0.000 0.199 140 D C 1.748 178.165 176.300 0.196 0.000 0.984 140 D CA 1.365 55.507 54.000 0.236 0.000 0.834 140 D CB -0.553 40.324 40.800 0.129 0.000 0.955 140 D HN 0.388 nan 8.370 nan 0.000 0.465 141 G N -0.637 108.240 108.800 0.128 0.000 2.421 141 G HA2 -0.276 3.689 3.960 0.007 0.000 0.217 141 G HA3 -0.276 3.689 3.960 0.007 0.000 0.217 141 G C 1.524 176.483 174.900 0.099 0.000 1.143 141 G CA 0.597 45.748 45.100 0.085 0.000 0.784 141 G HN 0.386 nan 8.290 nan 0.000 0.541 142 Y N 0.560 120.834 120.300 -0.044 0.000 2.163 142 Y HA -0.019 4.535 4.550 0.007 0.000 0.288 142 Y C 2.254 178.064 175.900 -0.150 0.000 1.136 142 Y CA 1.447 59.448 58.100 -0.165 0.000 1.147 142 Y CB -0.200 38.060 38.460 -0.334 0.000 0.987 142 Y HN 0.127 nan 8.280 nan 0.000 0.509 143 F N -0.032 119.746 119.950 -0.287 0.000 2.293 143 F HA -0.057 4.475 4.527 0.008 0.000 0.300 143 F C 1.319 176.973 175.800 -0.244 0.000 1.086 143 F CA 1.259 59.026 58.000 -0.389 0.000 1.375 143 F CB -1.216 37.679 39.000 -0.175 0.000 1.045 143 F HN 0.147 nan 8.300 nan 0.000 0.516 144 H N 0.133 119.197 119.070 -0.010 0.000 3.001 144 H HA 0.410 4.970 4.556 0.007 0.000 0.334 144 H C 0.500 175.794 175.328 -0.057 0.000 1.034 144 H CA 0.464 56.500 56.048 -0.020 0.000 1.420 144 H CB 0.002 29.761 29.762 -0.005 0.000 1.405 144 H HN 0.352 nan 8.280 nan 0.000 0.593 145 G N 3.177 111.503 108.800 -0.789 0.000 2.479 145 G HA2 -0.090 3.875 3.960 0.007 0.000 0.686 145 G HA3 -0.090 3.875 3.960 0.007 0.000 0.686 145 G C -1.273 173.496 174.900 -0.218 0.000 1.295 145 G CA -0.775 44.009 45.100 -0.527 0.000 0.922 145 G HN 0.657 nan 8.290 nan 0.000 0.582 146 K N -0.617 119.723 120.400 -0.101 0.000 2.237 146 K HA 0.224 4.548 4.320 0.007 0.000 0.270 146 K C 1.088 177.757 176.600 0.114 0.000 1.015 146 K CA -0.254 56.045 56.287 0.020 0.000 0.949 146 K CB 1.181 33.715 32.500 0.055 0.000 0.976 146 K HN 0.669 nan 8.250 nan 0.000 0.472 147 W N 3.317 124.602 121.300 -0.025 0.000 2.308 147 W HA -0.313 4.351 4.660 0.007 0.000 0.301 147 W C 1.678 178.331 176.519 0.223 0.000 1.220 147 W CA 2.629 59.991 57.345 0.028 0.000 1.240 147 W CB -0.208 29.134 29.460 -0.197 0.000 1.142 147 W HN 0.770 nan 8.180 nan 0.000 0.521 148 A N 0.846 123.744 122.820 0.130 0.000 1.903 148 A HA -0.327 3.997 4.320 0.007 0.000 0.219 148 A C 2.103 179.554 177.584 -0.222 0.000 1.191 148 A CA 2.398 54.429 52.037 -0.010 0.000 0.638 148 A CB -1.254 17.871 19.000 0.208 0.000 0.823 148 A HN 0.485 nan 8.150 nan 0.000 0.451 149 R N -0.721 119.711 120.500 -0.113 0.000 2.133 149 R HA -0.199 4.145 4.340 0.007 0.000 0.245 149 R C 2.111 178.189 176.300 -0.371 0.000 1.137 149 R CA 2.051 58.046 56.100 -0.175 0.000 0.947 149 R CB -0.881 29.366 30.300 -0.087 0.000 0.865 149 R HN 0.470 nan 8.270 nan 0.000 0.437 150 G N -0.922 107.665 108.800 -0.355 0.000 2.625 150 G HA2 -0.111 3.853 3.960 0.007 0.000 0.214 150 G HA3 -0.111 3.853 3.960 0.007 0.000 0.214 150 G C 1.259 175.441 174.900 -1.196 0.000 1.132 150 G CA 0.590 45.242 45.100 -0.746 0.000 0.782 150 G HN 0.557 nan 8.290 nan 0.000 0.538 151 G N 1.954 109.890 108.800 -1.440 0.000 2.839 151 G HA2 -0.274 3.690 3.960 0.007 0.000 0.221 151 G HA3 -0.274 3.690 3.960 0.007 0.000 0.221 151 G C -0.173 173.799 174.900 -1.547 0.000 1.271 151 G CA 1.352 44.736 45.100 -2.859 0.000 0.789 151 G HN 0.440 nan 8.290 nan 0.000 0.659 152 P HA 0.148 nan 4.420 nan 0.000 0.245 152 P C 1.298 178.385 177.300 -0.354 0.000 1.212 152 P CA 0.688 63.542 63.100 -0.409 0.000 0.774 152 P CB 0.468 32.020 31.700 -0.247 0.000 0.999 153 E N -0.736 119.153 120.200 -0.519 0.000 2.290 153 E HA 0.173 4.527 4.350 0.007 0.000 0.197 153 E C 0.608 176.949 176.600 -0.431 0.000 0.948 153 E CA 0.401 56.552 56.400 -0.415 0.000 0.895 153 E CB 0.393 29.840 29.700 -0.422 0.000 0.865 153 E HN 0.309 nan 8.360 nan 0.000 0.486 154 I N 1.951 122.125 120.570 -0.661 0.000 2.388 154 I HA 0.040 4.215 4.170 0.007 0.000 0.281 154 I C 0.727 176.624 176.117 -0.366 0.000 1.046 154 I CA -0.251 60.687 61.300 -0.603 0.000 1.187 154 I CB 1.360 38.719 38.000 -1.069 0.000 1.351 154 I HN -0.189 nan 8.210 nan 0.000 0.472 155 V N 0.452 120.275 119.914 -0.151 0.000 3.359 155 V HA 0.327 4.451 4.120 0.007 0.000 0.270 155 V C 0.652 176.772 176.094 0.044 0.000 1.583 155 V CA -0.221 62.064 62.300 -0.025 0.000 1.019 155 V CB -0.442 31.365 31.823 -0.026 0.000 0.831 155 V HN 0.524 nan 8.190 nan 0.000 0.426 156 N N 2.671 121.395 118.700 0.040 0.000 2.513 156 N HA 0.286 5.030 4.740 0.007 0.000 0.274 156 N C -0.777 174.819 175.510 0.144 0.000 1.189 156 N CA -0.366 52.743 53.050 0.100 0.000 0.975 156 N CB 0.563 39.104 38.487 0.091 0.000 1.157 156 N HN 0.305 nan 8.380 nan 0.000 0.465 157 N N 1.267 120.092 118.700 0.208 0.000 2.508 157 N HA 0.069 4.813 4.740 0.007 0.000 0.264 157 N C 0.069 175.753 175.510 0.290 0.000 1.216 157 N CA -0.240 52.950 53.050 0.234 0.000 0.943 157 N CB 0.544 39.161 38.487 0.217 0.000 1.113 157 N HN 0.466 nan 8.380 nan 0.000 0.447 158 L N 1.079 122.436 121.223 0.224 0.000 2.747 158 L HA -0.008 4.337 4.340 0.007 0.000 0.286 158 L C 0.834 177.929 176.870 0.376 0.000 1.216 158 L CA 0.649 55.602 54.840 0.188 0.000 0.930 158 L CB -0.456 41.646 42.059 0.072 0.000 1.216 158 L HN 0.727 nan 8.230 nan 0.000 0.486 159 G N 2.364 111.287 108.800 0.204 0.000 2.664 159 G HA2 0.208 4.172 3.960 0.007 0.000 0.303 159 G HA3 0.208 4.172 3.960 0.007 0.000 0.303 159 G C 0.505 175.314 174.900 -0.151 0.000 1.243 159 G CA 0.124 45.252 45.100 0.047 0.000 0.826 159 G HN 0.668 nan 8.290 nan 0.000 0.498 160 C N 0.737 119.818 119.300 -0.366 0.000 2.393 160 C HA 0.091 4.556 4.460 0.007 0.000 0.276 160 C C 3.363 178.203 174.990 -0.250 0.000 1.215 160 C CA 1.880 60.687 59.018 -0.353 0.000 1.743 160 C CB -1.425 25.860 27.740 -0.758 0.000 2.044 160 C HN 0.853 nan 8.230 nan 0.000 0.464 161 A N 0.271 122.947 122.820 -0.240 0.000 2.216 161 A HA -0.110 4.214 4.320 0.007 0.000 0.214 161 A C 1.675 179.155 177.584 -0.174 0.000 1.160 161 A CA 1.470 53.386 52.037 -0.201 0.000 0.725 161 A CB -0.468 18.456 19.000 -0.126 0.000 0.784 161 A HN 0.589 nan 8.150 nan 0.000 0.472 162 D N -0.751 119.562 120.400 -0.144 0.000 2.144 162 D HA -0.076 4.568 4.640 0.007 0.000 0.200 162 D C 1.499 177.691 176.300 -0.180 0.000 0.978 162 D CA 1.453 55.370 54.000 -0.138 0.000 0.833 162 D CB -0.039 40.709 40.800 -0.087 0.000 0.961 162 D HN 0.498 nan 8.370 nan 0.000 0.470 163 C N -0.834 118.341 119.300 -0.207 0.000 3.364 163 C HA 0.202 4.666 4.460 0.007 0.000 0.340 163 C C 0.583 175.308 174.990 -0.440 0.000 1.336 163 C CA -0.422 58.408 59.018 -0.313 0.000 1.778 163 C CB 0.030 27.561 27.740 -0.348 0.000 2.398 163 C HN 0.228 nan 8.230 nan 0.000 0.667 164 H N 1.643 120.548 119.070 -0.274 0.000 2.489 164 H HA 0.229 4.789 4.556 0.007 0.000 0.343 164 H C -0.595 174.446 175.328 -0.478 0.000 1.086 164 H CA -0.171 55.635 56.048 -0.403 0.000 1.198 164 H CB 0.900 30.282 29.762 -0.633 0.000 1.490 164 H HN 0.041 nan 8.280 nan 0.000 0.504 165 N N 2.283 120.824 118.700 -0.265 0.000 2.670 165 N HA -0.071 4.673 4.740 0.007 0.000 0.296 165 N C 0.943 176.203 175.510 -0.417 0.000 1.216 165 N CA 0.128 53.026 53.050 -0.253 0.000 1.123 165 N CB 0.137 38.553 38.487 -0.118 0.000 1.459 165 N HN 0.622 nan 8.380 nan 0.000 0.509 166 T N -1.269 112.986 114.554 -0.499 0.000 3.007 166 T HA -0.011 4.343 4.350 0.007 0.000 0.270 166 T C 1.660 176.333 174.700 -0.045 0.000 1.107 166 T CA 0.762 62.536 62.100 -0.544 0.000 1.118 166 T CB -0.023 68.679 68.868 -0.276 0.000 0.889 166 T HN 0.304 nan 8.240 nan 0.000 0.506 167 A N 1.803 124.600 122.820 -0.039 0.000 1.874 167 A HA 0.241 4.565 4.320 0.007 0.000 0.214 167 A C 1.645 179.270 177.584 0.069 0.000 1.189 167 A CA 0.740 52.797 52.037 0.034 0.000 0.615 167 A CB -1.025 17.974 19.000 -0.002 0.000 0.830 167 A HN 0.561 nan 8.150 nan 0.000 0.443 168 S N 0.417 116.143 115.700 0.044 0.000 2.593 168 S HA 0.031 4.506 4.470 0.007 0.000 0.303 168 S C -1.182 173.505 174.600 0.146 0.000 1.267 168 S CA -0.085 58.164 58.200 0.081 0.000 1.047 168 S CB 0.543 63.791 63.200 0.080 0.000 0.777 168 S HN 0.221 nan 8.310 nan 0.000 0.498 169 P HA 0.002 nan 4.420 nan 0.000 0.218 169 P C 1.168 178.540 177.300 0.119 0.000 1.152 169 P CA 0.699 63.861 63.100 0.103 0.000 0.826 169 P CB 0.046 31.782 31.700 0.061 0.000 0.790 170 E N -1.002 119.270 120.200 0.119 0.000 2.265 170 E HA -0.172 4.183 4.350 0.007 0.000 0.196 170 E C 1.746 178.438 176.600 0.153 0.000 0.996 170 E CA 0.813 57.280 56.400 0.112 0.000 0.832 170 E CB -0.920 28.840 29.700 0.100 0.000 0.756 170 E HN 0.384 nan 8.360 nan 0.000 0.491 171 F N 1.209 121.189 119.950 0.050 0.000 2.293 171 F HA 0.007 4.539 4.527 0.008 0.000 0.297 171 F C 2.195 178.084 175.800 0.148 0.000 1.089 171 F CA 1.056 59.079 58.000 0.038 0.000 1.377 171 F CB 0.080 39.081 39.000 0.002 0.000 1.051 171 F HN -0.015 nan 8.300 nan 0.000 0.511 172 A N 0.422 123.312 122.820 0.116 0.000 2.067 172 A HA -0.126 4.198 4.320 0.007 0.000 0.219 172 A C 1.944 179.517 177.584 -0.018 0.000 1.158 172 A CA 1.221 53.285 52.037 0.045 0.000 0.661 172 A CB -0.556 18.483 19.000 0.065 0.000 0.801 172 A HN 0.476 nan 8.150 nan 0.000 0.452 173 K N -1.165 119.239 120.400 0.007 0.000 2.444 173 K HA 0.262 4.586 4.320 0.007 0.000 0.193 173 K C 0.952 177.548 176.600 -0.007 0.000 1.024 173 K CA 0.472 56.756 56.287 -0.006 0.000 1.077 173 K CB 0.072 32.580 32.500 0.013 0.000 0.833 173 K HN 0.604 nan 8.250 nan 0.000 0.517 174 G N 1.920 110.707 108.800 -0.021 0.000 2.159 174 G HA2 -0.199 3.765 3.960 0.007 0.000 0.227 174 G HA3 -0.199 3.765 3.960 0.007 0.000 0.227 174 G C -0.232 174.647 174.900 -0.034 0.000 0.986 174 G CA -0.367 44.709 45.100 -0.039 0.000 0.651 174 G HN 0.085 nan 8.290 nan 0.000 0.523 175 K N 0.702 121.105 120.400 0.005 0.000 2.218 175 K HA 0.332 4.657 4.320 0.007 0.000 0.276 175 K C -1.117 175.570 176.600 0.145 0.000 1.022 175 K CA -1.327 55.003 56.287 0.072 0.000 0.946 175 K CB 1.871 34.426 32.500 0.092 0.000 1.000 175 K HN 0.099 nan 8.250 nan 0.000 0.468 176 P HA -0.160 nan 4.420 nan 0.000 0.215 176 P C -0.547 177.012 177.300 0.432 0.000 1.157 176 P CA 0.922 64.233 63.100 0.350 0.000 0.859 176 P CB 0.202 32.063 31.700 0.268 0.000 0.786 177 E N -0.589 119.760 120.200 0.248 0.000 2.252 177 E HA -0.173 4.181 4.350 0.007 0.000 0.218 177 E C -0.146 176.536 176.600 0.137 0.000 1.253 177 E CA 0.394 56.900 56.400 0.178 0.000 0.705 177 E CB -2.183 27.620 29.700 0.171 0.000 1.172 177 E HN 0.433 nan 8.360 nan 0.000 0.369 178 L N -0.011 121.282 121.223 0.118 0.000 2.485 178 L HA 0.183 4.527 4.340 0.007 0.000 0.275 178 L C 1.141 178.074 176.870 0.104 0.000 1.207 178 L CA 0.859 55.720 54.840 0.035 0.000 0.855 178 L CB 0.510 42.632 42.059 0.104 0.000 1.114 178 L HN 0.092 nan 8.230 nan 0.000 0.485 179 T N 2.796 117.276 114.554 -0.124 0.000 2.841 179 T HA 0.535 4.889 4.350 0.007 0.000 0.296 179 T C -0.896 173.425 174.700 -0.632 0.000 1.166 179 T CA -0.657 61.246 62.100 -0.328 0.000 1.007 179 T CB 1.121 69.858 68.868 -0.219 0.000 1.253 179 T HN 0.342 nan 8.240 nan 0.000 0.511 180 L N 3.469 124.171 121.223 -0.868 0.000 2.262 180 L HA 0.358 4.702 4.340 0.007 0.000 0.288 180 L C 1.306 177.912 176.870 -0.439 0.000 1.035 180 L CA -0.464 53.972 54.840 -0.673 0.000 0.820 180 L CB 1.491 43.101 42.059 -0.747 0.000 1.204 180 L HN 0.864 nan 8.230 nan 0.000 0.424 181 S N 1.971 117.454 115.700 -0.363 0.000 2.575 181 S HA 0.173 4.647 4.470 0.007 0.000 0.215 181 S C 0.665 175.049 174.600 -0.360 0.000 0.966 181 S CA -0.434 57.579 58.200 -0.311 0.000 0.911 181 S CB 0.102 63.147 63.200 -0.258 0.000 0.780 181 S HN 0.462 nan 8.310 nan 0.000 0.514 182 R N 1.904 122.135 120.500 -0.449 0.000 2.265 182 R HA 0.424 4.769 4.340 0.007 0.000 0.328 182 R C -2.437 173.438 176.300 -0.707 0.000 0.969 182 R CA -2.647 53.021 56.100 -0.721 0.000 0.832 182 R CB 0.654 30.384 30.300 -0.950 0.000 1.139 182 R HN 0.114 nan 8.270 nan 0.000 0.457 183 P HA -0.142 nan 4.420 nan 0.000 0.216 183 P C 0.986 178.082 177.300 -0.341 0.000 1.153 183 P CA 1.247 64.140 63.100 -0.344 0.000 0.848 183 P CB -0.124 31.471 31.700 -0.176 0.000 0.787 184 Y N -0.516 119.684 120.300 -0.167 0.000 2.315 184 Y HA -0.007 4.547 4.550 0.006 0.000 0.288 184 Y C 2.261 177.800 175.900 -0.601 0.000 1.154 184 Y CA 0.556 58.458 58.100 -0.330 0.000 1.229 184 Y CB -2.048 36.237 38.460 -0.292 0.000 0.980 184 Y HN -0.120 nan 8.280 nan 0.000 0.540 185 A N 1.441 123.900 122.820 -0.601 0.000 1.872 185 A HA 0.055 4.379 4.320 0.007 0.000 0.214 185 A C 2.553 179.956 177.584 -0.302 0.000 1.187 185 A CA 1.776 53.536 52.037 -0.462 0.000 0.614 185 A CB -1.384 17.443 19.000 -0.288 0.000 0.826 185 A HN 0.586 nan 8.150 nan 0.000 0.442 186 A N 0.004 122.661 122.820 -0.271 0.000 1.883 186 A HA -0.210 4.115 4.320 0.007 0.000 0.217 186 A C 2.253 179.786 177.584 -0.085 0.000 1.186 186 A CA 1.671 53.621 52.037 -0.145 0.000 0.624 186 A CB -0.543 18.364 19.000 -0.155 0.000 0.822 186 A HN 0.547 nan 8.150 nan 0.000 0.444 187 R N -0.655 119.766 120.500 -0.132 0.000 2.083 187 R HA -0.149 4.195 4.340 0.007 0.000 0.237 187 R C 2.534 178.799 176.300 -0.058 0.000 1.137 187 R CA 1.329 57.379 56.100 -0.084 0.000 0.951 187 R CB -0.613 29.626 30.300 -0.102 0.000 0.851 187 R HN 0.528 nan 8.270 nan 0.000 0.434 188 A N 1.229 123.946 122.820 -0.172 0.000 1.917 188 A HA -0.202 4.122 4.320 0.007 0.000 0.219 188 A C 2.161 179.895 177.584 0.250 0.000 1.182 188 A CA 1.601 53.586 52.037 -0.086 0.000 0.633 188 A CB -0.366 18.338 19.000 -0.495 0.000 0.819 188 A HN 0.143 nan 8.150 nan 0.000 0.448 189 M N -0.993 118.727 119.600 0.200 0.000 2.229 189 M HA -0.102 4.383 4.480 0.007 0.000 0.264 189 M C 1.876 178.306 176.300 0.218 0.000 1.063 189 M CA 1.485 56.956 55.300 0.284 0.000 1.114 189 M CB -1.393 31.349 32.600 0.237 0.000 1.387 189 M HN 0.545 nan 8.290 nan 0.000 0.420 190 E N 0.451 120.738 120.200 0.145 0.000 2.072 190 E HA -0.086 4.268 4.350 0.007 0.000 0.191 190 E C 2.065 178.742 176.600 0.129 0.000 0.985 190 E CA 1.372 57.841 56.400 0.115 0.000 0.801 190 E CB -0.078 29.666 29.700 0.073 0.000 0.750 190 E HN 0.493 nan 8.360 nan 0.000 0.452 191 A N 1.016 123.926 122.820 0.151 0.000 2.024 191 A HA -0.170 4.154 4.320 0.007 0.000 0.220 191 A C 2.060 179.751 177.584 0.178 0.000 1.164 191 A CA 1.466 53.599 52.037 0.159 0.000 0.643 191 A CB -0.798 18.313 19.000 0.186 0.000 0.806 191 A HN 0.483 nan 8.150 nan 0.000 0.451 192 I N -5.100 115.605 120.570 0.224 0.000 3.891 192 I HA 0.535 4.709 4.170 0.007 0.000 0.331 192 I C 0.930 177.122 176.117 0.125 0.000 1.406 192 I CA 0.367 61.767 61.300 0.167 0.000 1.139 192 I CB -0.190 37.914 38.000 0.174 0.000 1.056 192 I HN 0.300 nan 8.210 nan 0.000 0.399 193 G N 2.578 111.449 108.800 0.119 0.000 2.225 193 G HA2 -0.281 3.684 3.960 0.007 0.000 0.264 193 G HA3 -0.281 3.684 3.960 0.007 0.000 0.264 193 G C -0.015 174.942 174.900 0.095 0.000 1.060 193 G CA 0.277 45.430 45.100 0.089 0.000 0.833 193 G HN 0.650 nan 8.290 nan 0.000 0.498 194 K N 0.268 120.743 120.400 0.125 0.000 3.262 194 K HA 0.255 4.579 4.320 0.007 0.000 0.166 194 K C -2.758 173.924 176.600 0.137 0.000 1.091 194 K CA -1.493 54.869 56.287 0.125 0.000 0.798 194 K CB 2.158 34.754 32.500 0.160 0.000 0.953 194 K HN 0.200 nan 8.250 nan 0.000 0.588 195 P HA -0.115 nan 4.420 nan 0.000 0.264 195 P C 0.434 177.817 177.300 0.138 0.000 1.183 195 P CA 0.004 63.178 63.100 0.124 0.000 0.763 195 P CB 0.527 32.279 31.700 0.086 0.000 0.807 196 F N 4.196 124.165 119.950 0.031 0.000 2.043 196 F HA -0.263 4.268 4.527 0.007 0.000 0.297 196 F C 2.213 178.021 175.800 0.014 0.000 1.121 196 F CA 2.290 60.303 58.000 0.023 0.000 1.199 196 F CB -0.344 38.653 39.000 -0.005 0.000 0.968 196 F HN 0.371 nan 8.300 nan 0.000 0.478 197 E N 0.721 121.023 120.200 0.169 0.000 2.401 197 E HA -0.213 4.141 4.350 0.007 0.000 0.199 197 E C 1.442 178.012 176.600 -0.050 0.000 1.023 197 E CA 1.271 57.702 56.400 0.051 0.000 0.859 197 E CB -0.731 29.037 29.700 0.114 0.000 0.780 197 E HN 0.495 nan 8.360 nan 0.000 0.523 198 K N 0.244 120.620 120.400 -0.040 0.000 2.361 198 K HA 0.279 4.604 4.320 0.007 0.000 0.194 198 K C 1.060 177.622 176.600 -0.064 0.000 1.032 198 K CA 0.448 56.714 56.287 -0.035 0.000 1.048 198 K CB 0.638 33.140 32.500 0.003 0.000 0.842 198 K HN 0.160 nan 8.250 nan 0.000 0.526 199 A N 1.127 123.873 122.820 -0.123 0.000 2.260 199 A HA 0.550 4.874 4.320 0.007 0.000 0.278 199 A C 0.630 178.126 177.584 -0.147 0.000 1.269 199 A CA 0.018 51.987 52.037 -0.113 0.000 0.824 199 A CB -0.074 18.854 19.000 -0.121 0.000 1.238 199 A HN 0.219 nan 8.150 nan 0.000 0.507 200 G N -2.201 106.534 108.800 -0.108 0.000 2.705 200 G HA2 0.441 4.406 3.960 0.007 0.000 0.299 200 G HA3 0.441 4.406 3.960 0.007 0.000 0.299 200 G C 0.727 175.502 174.900 -0.207 0.000 1.315 200 G CA -0.072 44.953 45.100 -0.125 0.000 1.045 200 G HN 0.794 nan 8.290 nan 0.000 0.517 201 R N -1.079 119.226 120.500 -0.325 0.000 2.096 201 R HA -0.119 4.225 4.340 0.007 0.000 0.240 201 R C 2.114 178.209 176.300 -0.342 0.000 1.139 201 R CA 1.892 57.732 56.100 -0.433 0.000 0.952 201 R CB -0.365 29.508 30.300 -0.712 0.000 0.854 201 R HN 0.494 nan 8.270 nan 0.000 0.436 202 F N 0.906 120.861 119.950 0.009 0.000 2.128 202 F HA -0.061 4.470 4.527 0.007 0.000 0.295 202 F C 2.212 178.056 175.800 0.073 0.000 1.100 202 F CA 0.968 58.993 58.000 0.042 0.000 1.260 202 F CB -0.799 38.233 39.000 0.053 0.000 1.009 202 F HN 0.019 nan 8.300 nan 0.000 0.476 203 D N 0.108 120.650 120.400 0.236 0.000 2.133 203 D HA -0.184 4.460 4.640 0.007 0.000 0.195 203 D C 2.200 178.593 176.300 0.155 0.000 0.997 203 D CA 1.301 55.430 54.000 0.215 0.000 0.840 203 D CB -0.433 40.457 40.800 0.149 0.000 0.947 203 D HN 0.363 nan 8.370 nan 0.000 0.452 204 Q N -0.100 119.695 119.800 -0.007 0.000 2.124 204 Q HA -0.154 4.191 4.340 0.007 0.000 0.202 204 Q C 2.244 178.316 176.000 0.120 0.000 0.977 204 Q CA 0.875 56.642 55.803 -0.061 0.000 0.850 204 Q CB -0.079 28.433 28.738 -0.377 0.000 0.901 204 Q HN 0.470 nan 8.270 nan 0.000 0.429 205 Q N -0.135 119.713 119.800 0.080 0.000 2.112 205 Q HA -0.165 4.179 4.340 0.007 0.000 0.206 205 Q C 2.090 178.124 176.000 0.056 0.000 0.987 205 Q CA 1.689 57.535 55.803 0.072 0.000 0.858 205 Q CB -0.040 28.754 28.738 0.094 0.000 0.905 205 Q HN 0.232 nan 8.270 nan 0.000 0.420 206 S N 0.127 115.869 115.700 0.069 0.000 2.446 206 S HA 0.040 4.514 4.470 0.007 0.000 0.225 206 S C 1.833 176.548 174.600 0.192 0.000 1.016 206 S CA 0.520 58.705 58.200 -0.026 0.000 0.943 206 S CB 0.027 63.036 63.200 -0.317 0.000 0.786 206 S HN 0.305 nan 8.310 nan 0.000 0.508 207 M N 0.861 120.624 119.600 0.271 0.000 2.229 207 M HA -0.061 4.423 4.480 0.007 0.000 0.264 207 M C 1.993 178.373 176.300 0.134 0.000 1.063 207 M CA 0.956 56.392 55.300 0.227 0.000 1.114 207 M CB -0.684 32.141 32.600 0.374 0.000 1.387 207 M HN 0.149 nan 8.290 nan 0.000 0.420 208 V N 0.329 120.321 119.914 0.131 0.000 2.255 208 V HA -0.318 3.806 4.120 0.007 0.000 0.247 208 V C 2.347 178.456 176.094 0.025 0.000 1.051 208 V CA 2.021 64.338 62.300 0.028 0.000 1.018 208 V CB -0.834 30.984 31.823 -0.008 0.000 0.641 208 V HN 0.611 nan 8.190 nan 0.000 0.445 209 C N 0.853 120.182 119.300 0.049 0.000 2.432 209 C HA 0.061 4.525 4.460 0.007 0.000 0.282 209 C C 2.673 177.761 174.990 0.162 0.000 1.388 209 C CA 0.194 59.269 59.018 0.095 0.000 1.777 209 C CB -1.834 25.905 27.740 -0.002 0.000 1.882 209 C HN 0.660 nan 8.230 nan 0.000 0.520 210 G N -0.244 108.627 108.800 0.120 0.000 2.776 210 G HA2 -0.107 3.857 3.960 0.007 0.000 0.209 210 G HA3 -0.107 3.857 3.960 0.007 0.000 0.209 210 G C 1.589 176.568 174.900 0.132 0.000 1.145 210 G CA 0.100 45.237 45.100 0.061 0.000 0.791 210 G HN 0.675 nan 8.290 nan 0.000 0.530 211 Q N -1.035 118.843 119.800 0.129 0.000 2.187 211 Q HA -0.018 4.326 4.340 0.007 0.000 0.199 211 Q C 2.035 178.200 176.000 0.275 0.000 0.957 211 Q CA 1.272 57.183 55.803 0.179 0.000 0.857 211 Q CB 0.075 28.828 28.738 0.024 0.000 0.929 211 Q HN 0.614 nan 8.270 nan 0.000 0.453 212 C N -2.052 117.334 119.300 0.143 0.000 2.878 212 C HA 0.169 4.633 4.460 0.007 0.000 0.490 212 C C 0.967 175.900 174.990 -0.095 0.000 1.339 212 C CA -0.521 58.514 59.018 0.028 0.000 2.353 212 C CB -0.264 27.427 27.740 -0.081 0.000 3.174 212 C HN 0.371 nan 8.230 nan 0.000 0.569 213 H N 2.454 121.540 119.070 0.027 0.000 2.970 213 H HA 0.401 4.961 4.556 0.007 0.000 0.226 213 H C -0.038 175.424 175.328 0.224 0.000 1.909 213 H CA 0.786 56.865 56.048 0.050 0.000 1.388 213 H CB -0.200 29.595 29.762 0.055 0.000 1.773 213 H HN 0.455 nan 8.280 nan 0.000 0.559 214 V N -0.812 119.297 119.914 0.325 0.000 3.181 214 V HA 0.397 4.521 4.120 0.007 0.000 0.308 214 V C -0.150 176.128 176.094 0.308 0.000 1.214 214 V CA -1.415 61.042 62.300 0.262 0.000 1.053 214 V CB 2.625 34.290 31.823 -0.263 0.000 1.069 214 V HN 0.260 nan 8.190 nan 0.000 0.441 215 E N 1.567 121.910 120.200 0.238 0.000 2.366 215 E HA 0.585 4.939 4.350 0.007 0.000 0.266 215 E C -0.830 175.878 176.600 0.180 0.000 1.051 215 E CA 0.095 56.588 56.400 0.156 0.000 0.884 215 E CB 0.995 30.843 29.700 0.247 0.000 1.006 215 E HN 0.992 nan 8.360 nan 0.000 0.417 216 Y N 1.092 121.454 120.300 0.103 0.000 2.829 216 Y HA 0.718 5.272 4.550 0.007 0.000 0.322 216 Y C -1.455 174.623 175.900 0.297 0.000 1.357 216 Y CA -1.416 56.790 58.100 0.177 0.000 1.081 216 Y CB 0.854 39.381 38.460 0.111 0.000 1.339 216 Y HN 0.614 nan 8.280 nan 0.000 0.469 217 Y N -1.374 119.079 120.300 0.256 0.000 2.689 217 Y HA 0.733 5.286 4.550 0.006 0.000 0.333 217 Y C -2.484 173.589 175.900 0.288 0.000 1.208 217 Y CA -2.812 55.320 58.100 0.053 0.000 1.055 217 Y CB 0.800 39.168 38.460 -0.154 0.000 1.304 217 Y HN 0.518 nan 8.280 nan 0.000 0.455 218 F N 2.265 122.284 119.950 0.115 0.000 2.405 218 F HA 0.394 4.925 4.527 0.006 0.000 0.355 218 F C -0.005 175.713 175.800 -0.136 0.000 1.121 218 F CA -0.947 57.034 58.000 -0.030 0.000 1.112 218 F CB 1.038 40.127 39.000 0.148 0.000 1.126 218 F HN 0.539 nan 8.300 nan 0.000 0.481 219 D N 1.705 122.018 120.400 -0.145 0.000 2.193 219 D HA 0.525 5.169 4.640 0.007 0.000 0.244 219 D C 0.288 176.564 176.300 -0.039 0.000 1.064 219 D CA 0.524 54.429 54.000 -0.159 0.000 0.845 219 D CB 1.588 42.190 40.800 -0.329 0.000 1.148 219 D HN 0.832 nan 8.370 nan 0.000 0.464 220 G N 3.643 112.488 108.800 0.074 0.000 2.814 220 G HA2 -0.222 3.742 3.960 0.007 0.000 0.677 220 G HA3 -0.222 3.742 3.960 0.007 0.000 0.677 220 G C 0.856 175.790 174.900 0.057 0.000 1.429 220 G CA 0.065 45.198 45.100 0.055 0.000 0.868 220 G HN 0.603 nan 8.290 nan 0.000 0.553 221 K N 0.411 120.842 120.400 0.052 0.000 2.442 221 K HA -0.107 4.217 4.320 0.007 0.000 0.198 221 K C 1.386 177.999 176.600 0.021 0.000 1.044 221 K CA 1.834 58.150 56.287 0.047 0.000 0.948 221 K CB -0.125 32.403 32.500 0.046 0.000 0.762 221 K HN 0.372 nan 8.250 nan 0.000 0.472 222 N N 1.648 120.348 118.700 -0.000 0.000 2.398 222 N HA 0.003 4.747 4.740 0.007 0.000 0.188 222 N C -0.750 174.690 175.510 -0.117 0.000 1.122 222 N CA 0.102 53.136 53.050 -0.025 0.000 0.866 222 N CB -0.071 38.416 38.487 0.001 0.000 0.970 222 N HN 0.194 nan 8.380 nan 0.000 0.462 223 K N -0.431 119.891 120.400 -0.129 0.000 3.730 223 K HA -0.212 4.112 4.320 0.007 0.000 0.276 223 K C -0.578 175.690 176.600 -0.554 0.000 0.904 223 K CA 0.478 56.609 56.287 -0.261 0.000 0.741 223 K CB -1.746 30.570 32.500 -0.306 0.000 1.542 223 K HN 0.250 nan 8.250 nan 0.000 0.446 224 A N 0.654 123.117 122.820 -0.596 0.000 2.295 224 A HA 0.540 4.864 4.320 0.007 0.000 0.318 224 A C 0.424 177.532 177.584 -0.793 0.000 1.134 224 A CA -0.719 50.570 52.037 -1.246 0.000 0.827 224 A CB 1.021 19.244 19.000 -1.295 0.000 1.136 224 A HN 0.175 nan 8.150 nan 0.000 0.493 225 V N 1.621 121.012 119.914 -0.872 0.000 2.572 225 V HA 0.341 4.465 4.120 0.007 0.000 0.291 225 V C 0.278 176.096 176.094 -0.460 0.000 1.039 225 V CA 0.373 62.404 62.300 -0.448 0.000 1.055 225 V CB 0.655 32.023 31.823 -0.758 0.000 0.969 225 V HN 0.917 nan 8.190 nan 0.000 0.482 226 K N 5.132 125.373 120.400 -0.265 0.000 2.513 226 K HA 0.489 4.814 4.320 0.007 0.000 0.251 226 K C -1.214 175.482 176.600 0.159 0.000 0.939 226 K CA -0.412 55.728 56.287 -0.245 0.000 0.793 226 K CB 1.315 33.518 32.500 -0.495 0.000 1.241 226 K HN 0.434 nan 8.250 nan 0.000 0.431 227 F N 5.347 125.164 119.950 -0.220 0.000 2.411 227 F HA 0.315 4.847 4.527 0.007 0.000 0.350 227 F C -1.456 174.195 175.800 -0.248 0.000 1.114 227 F CA -2.350 55.414 58.000 -0.393 0.000 1.135 227 F CB 1.439 39.715 39.000 -1.206 0.000 1.120 227 F HN 0.339 nan 8.300 nan 0.000 0.495 228 P HA 0.021 nan 4.420 nan 0.000 0.225 228 P C -0.383 176.789 177.300 -0.213 0.000 1.813 228 P CA 0.010 62.914 63.100 -0.326 0.000 1.013 228 P CB -0.234 31.159 31.700 -0.513 0.000 1.961 229 W N 0.317 121.434 121.300 -0.306 0.000 3.008 229 W HA 0.138 4.802 4.660 0.006 0.000 0.355 229 W C 0.841 177.260 176.519 -0.167 0.000 1.095 229 W CA -0.274 56.988 57.345 -0.138 0.000 1.738 229 W CB -0.464 29.035 29.460 0.066 0.000 1.091 229 W HN 0.147 nan 8.180 nan 0.000 0.574 230 D N 0.259 120.594 120.400 -0.107 0.000 2.158 230 D HA -0.186 4.459 4.640 0.007 0.000 0.197 230 D C 0.991 177.300 176.300 0.014 0.000 0.995 230 D CA 1.659 55.642 54.000 -0.028 0.000 0.846 230 D CB -0.043 40.740 40.800 -0.028 0.000 0.941 230 D HN -0.013 nan 8.370 nan 0.000 0.456 231 D N -0.430 119.958 120.400 -0.019 0.000 2.388 231 D HA 0.359 5.004 4.640 0.007 0.000 0.221 231 D C 0.871 177.180 176.300 0.015 0.000 1.133 231 D CA 0.358 54.375 54.000 0.029 0.000 0.831 231 D CB 0.559 41.401 40.800 0.071 0.000 0.962 231 D HN 0.228 nan 8.370 nan 0.000 0.502 232 G N 0.530 109.331 108.800 0.002 0.000 2.497 232 G HA2 -0.173 3.791 3.960 0.007 0.000 0.686 232 G HA3 -0.173 3.791 3.960 0.007 0.000 0.686 232 G C 0.258 175.105 174.900 -0.088 0.000 1.288 232 G CA -0.562 44.516 45.100 -0.036 0.000 0.899 232 G HN 0.060 nan 8.290 nan 0.000 0.608 233 M N -0.044 119.450 119.600 -0.176 0.000 2.371 233 M HA 0.164 4.648 4.480 0.007 0.000 0.246 233 M C 1.088 177.327 176.300 -0.101 0.000 1.103 233 M CA 0.391 55.527 55.300 -0.273 0.000 1.010 233 M CB 0.103 32.411 32.600 -0.486 0.000 1.457 233 M HN 0.401 nan 8.290 nan 0.000 0.486 234 K N 0.325 120.697 120.400 -0.046 0.000 2.168 234 K HA 0.114 4.439 4.320 0.007 0.000 0.258 234 K C 1.067 177.713 176.600 0.077 0.000 1.010 234 K CA -0.408 55.877 56.287 -0.002 0.000 0.929 234 K CB 1.607 34.103 32.500 -0.007 0.000 0.998 234 K HN -0.178 nan 8.250 nan 0.000 0.479 235 V N 2.011 121.974 119.914 0.081 0.000 2.252 235 V HA -0.317 3.807 4.120 0.007 0.000 0.249 235 V C 1.533 177.786 176.094 0.266 0.000 1.056 235 V CA 2.159 64.563 62.300 0.174 0.000 1.022 235 V CB -0.334 31.517 31.823 0.047 0.000 0.641 235 V HN 0.774 nan 8.190 nan 0.000 0.445 236 E N 0.508 120.797 120.200 0.149 0.000 2.130 236 E HA -0.212 4.143 4.350 0.007 0.000 0.196 236 E C 1.997 178.666 176.600 0.116 0.000 0.998 236 E CA 1.685 58.157 56.400 0.120 0.000 0.806 236 E CB -0.406 29.329 29.700 0.058 0.000 0.738 236 E HN 0.634 nan 8.360 nan 0.000 0.459 237 N N -0.101 118.660 118.700 0.101 0.000 2.120 237 N HA -0.132 4.613 4.740 0.007 0.000 0.188 237 N C 1.641 177.219 175.510 0.114 0.000 1.024 237 N CA 1.308 54.407 53.050 0.083 0.000 0.852 237 N CB -0.134 38.380 38.487 0.044 0.000 1.003 237 N HN 0.282 nan 8.380 nan 0.000 0.424 238 M N 0.159 119.867 119.600 0.181 0.000 2.388 238 M HA 0.021 4.506 4.480 0.007 0.000 0.265 238 M C 1.976 178.348 176.300 0.119 0.000 1.088 238 M CA 0.663 56.059 55.300 0.159 0.000 1.134 238 M CB -0.020 32.800 32.600 0.366 0.000 1.384 238 M HN 0.111 nan 8.290 nan 0.000 0.447 239 E N 0.842 121.164 120.200 0.205 0.000 2.106 239 E HA -0.232 4.122 4.350 0.007 0.000 0.192 239 E C 2.170 178.790 176.600 0.034 0.000 0.984 239 E CA 1.064 57.493 56.400 0.049 0.000 0.806 239 E CB 0.087 29.901 29.700 0.189 0.000 0.750 239 E HN 0.454 nan 8.360 nan 0.000 0.458 240 Q N 0.100 119.933 119.800 0.055 0.000 2.096 240 Q HA -0.204 4.140 4.340 0.007 0.000 0.197 240 Q C 2.017 178.035 176.000 0.029 0.000 0.964 240 Q CA 1.212 57.035 55.803 0.034 0.000 0.838 240 Q CB -0.654 28.106 28.738 0.037 0.000 0.906 240 Q HN 0.455 nan 8.270 nan 0.000 0.444 241 Y N 0.801 121.045 120.300 -0.093 0.000 2.165 241 Y HA -0.285 4.269 4.550 0.006 0.000 0.286 241 Y C 1.697 177.485 175.900 -0.187 0.000 1.155 241 Y CA 2.063 60.064 58.100 -0.164 0.000 1.164 241 Y CB -0.545 37.757 38.460 -0.262 0.000 0.978 241 Y HN 0.089 nan 8.280 nan 0.000 0.513 242 Y N 0.415 120.563 120.300 -0.253 0.000 2.314 242 Y HA -0.131 4.423 4.550 0.007 0.000 0.293 242 Y C 2.239 177.988 175.900 -0.253 0.000 1.129 242 Y CA 1.412 59.283 58.100 -0.382 0.000 1.201 242 Y CB -0.603 37.629 38.460 -0.380 0.000 0.999 242 Y HN 0.190 nan 8.280 nan 0.000 0.541 243 D N -0.326 120.066 120.400 -0.012 0.000 2.117 243 D HA -0.116 4.528 4.640 0.007 0.000 0.198 243 D C 2.068 178.340 176.300 -0.047 0.000 0.982 243 D CA 0.898 54.892 54.000 -0.011 0.000 0.828 243 D CB 0.002 40.828 40.800 0.044 0.000 0.967 243 D HN 0.020 nan 8.370 nan 0.000 0.464 244 K N 1.011 121.363 120.400 -0.079 0.000 2.020 244 K HA -0.119 4.205 4.320 0.007 0.000 0.212 244 K C 2.138 178.679 176.600 -0.100 0.000 1.050 244 K CA 0.721 56.958 56.287 -0.084 0.000 0.929 244 K CB -0.895 31.549 32.500 -0.093 0.000 0.714 244 K HN 0.431 nan 8.250 nan 0.000 0.443 245 I N -2.267 118.202 120.570 -0.170 0.000 3.646 245 I HA 0.229 4.403 4.170 0.007 0.000 0.301 245 I C 0.355 176.460 176.117 -0.019 0.000 1.276 245 I CA 0.517 61.753 61.300 -0.106 0.000 1.254 245 I CB -0.392 37.504 38.000 -0.173 0.000 1.020 245 I HN 0.066 nan 8.210 nan 0.000 0.473 246 A N 1.081 123.883 122.820 -0.029 0.000 2.745 246 A HA -0.295 4.029 4.320 0.007 0.000 0.296 246 A C 0.219 177.797 177.584 -0.011 0.000 1.500 246 A CA 1.072 53.092 52.037 -0.028 0.000 0.766 246 A CB -2.803 16.175 19.000 -0.037 0.000 1.030 246 A HN 0.764 nan 8.150 nan 0.000 0.489 247 F N 0.941 120.812 119.950 -0.131 0.000 2.385 247 F HA 0.618 5.149 4.527 0.006 0.000 0.336 247 F C 0.546 176.203 175.800 -0.238 0.000 1.100 247 F CA 0.535 58.453 58.000 -0.137 0.000 1.116 247 F CB 1.290 40.225 39.000 -0.107 0.000 1.166 247 F HN 0.793 nan 8.300 nan 0.000 0.511 248 S N 3.672 118.737 115.700 -1.058 0.000 2.556 248 S HA 0.332 4.806 4.470 0.007 0.000 0.271 248 S C -0.462 173.578 174.600 -0.933 0.000 1.135 248 S CA -0.874 56.856 58.200 -0.782 0.000 0.858 248 S CB 1.759 64.666 63.200 -0.489 0.000 1.114 248 S HN 0.709 nan 8.310 nan 0.000 0.468 249 D N 0.167 120.315 120.400 -0.420 0.000 2.240 249 D HA 0.201 4.846 4.640 0.007 0.000 0.206 249 D C 0.229 176.559 176.300 0.049 0.000 0.963 249 D CA 1.300 55.232 54.000 -0.113 0.000 0.863 249 D CB 0.240 41.049 40.800 0.015 0.000 0.973 249 D HN 0.741 nan 8.370 nan 0.000 0.501 250 W N -0.511 120.594 121.300 -0.324 0.000 3.064 250 W HA 0.309 4.973 4.660 0.007 0.000 0.328 250 W C -2.031 174.388 176.519 -0.166 0.000 1.210 250 W CA -0.740 56.495 57.345 -0.183 0.000 1.178 250 W CB 0.402 29.788 29.460 -0.123 0.000 1.416 250 W HN -0.480 nan 8.180 nan 0.000 0.568 251 T N 3.084 117.467 114.554 -0.284 0.000 2.756 251 T HA 0.212 4.566 4.350 0.007 0.000 0.290 251 T C -0.500 174.029 174.700 -0.285 0.000 0.985 251 T CA -0.450 61.413 62.100 -0.394 0.000 0.955 251 T CB 0.530 69.303 68.868 -0.158 0.000 0.930 251 T HN 0.509 nan 8.240 nan 0.000 0.451 252 N N 2.076 120.505 118.700 -0.453 0.000 2.411 252 N HA -0.029 4.716 4.740 0.007 0.000 0.265 252 N C 1.484 176.982 175.510 -0.020 0.000 1.266 252 N CA -0.073 52.931 53.050 -0.076 0.000 0.889 252 N CB 0.570 38.955 38.487 -0.170 0.000 1.069 252 N HN 0.556 nan 8.380 nan 0.000 0.476 253 S N 3.242 118.981 115.700 0.065 0.000 2.507 253 S HA -0.076 4.398 4.470 0.007 0.000 0.235 253 S C 1.519 176.092 174.600 -0.045 0.000 0.988 253 S CA 0.425 58.636 58.200 0.018 0.000 0.944 253 S CB -0.162 63.069 63.200 0.051 0.000 0.762 253 S HN 0.561 nan 8.310 nan 0.000 0.526 254 L N 1.503 122.660 121.223 -0.109 0.000 2.102 254 L HA 0.069 4.414 4.340 0.007 0.000 0.202 254 L C 2.606 179.415 176.870 -0.103 0.000 1.076 254 L CA 1.358 56.091 54.840 -0.179 0.000 0.761 254 L CB -0.455 41.360 42.059 -0.408 0.000 0.921 254 L HN 0.536 nan 8.230 nan 0.000 0.444 255 S N -2.509 113.164 115.700 -0.045 0.000 2.540 255 S HA 0.105 4.579 4.470 0.007 0.000 0.222 255 S C 0.740 175.314 174.600 -0.044 0.000 1.008 255 S CA -0.447 57.747 58.200 -0.010 0.000 0.939 255 S CB 0.355 63.611 63.200 0.093 0.000 0.865 255 S HN 0.235 nan 8.310 nan 0.000 0.499 256 K N 0.992 121.355 120.400 -0.062 0.000 3.160 256 K HA -0.120 4.204 4.320 0.007 0.000 0.280 256 K C -0.729 175.794 176.600 -0.128 0.000 1.154 256 K CA 1.010 57.246 56.287 -0.086 0.000 0.822 256 K CB -2.884 29.576 32.500 -0.066 0.000 1.239 256 K HN 0.531 nan 8.250 nan 0.000 0.489 257 T N 2.771 117.237 114.554 -0.148 0.000 2.832 257 T HA 0.266 4.620 4.350 0.007 0.000 0.296 257 T C -2.395 172.114 174.700 -0.319 0.000 0.968 257 T CA -1.172 60.809 62.100 -0.199 0.000 1.107 257 T CB 1.187 69.957 68.868 -0.164 0.000 0.916 257 T HN -0.066 nan 8.240 nan 0.000 0.517 258 P HA 0.218 nan 4.420 nan 0.000 0.275 258 P C -0.432 176.586 177.300 -0.471 0.000 1.276 258 P CA -0.162 62.711 63.100 -0.378 0.000 0.782 258 P CB 0.309 31.837 31.700 -0.287 0.000 0.851 259 M N 3.264 122.438 119.600 -0.711 0.000 2.598 259 M HA 0.436 4.920 4.480 0.007 0.000 0.317 259 M C -0.012 175.945 176.300 -0.571 0.000 1.201 259 M CA -0.745 54.073 55.300 -0.804 0.000 0.971 259 M CB 1.165 32.748 32.600 -1.696 0.000 1.657 259 M HN 0.164 nan 8.290 nan 0.000 0.470 260 L N 1.609 122.648 121.223 -0.308 0.000 2.329 260 L HA 0.496 4.841 4.340 0.007 0.000 0.279 260 L C -0.287 176.687 176.870 0.173 0.000 1.014 260 L CA -0.764 53.969 54.840 -0.177 0.000 0.814 260 L CB 1.818 43.642 42.059 -0.391 0.000 1.257 260 L HN 0.567 nan 8.230 nan 0.000 0.424 261 K N 2.495 122.975 120.400 0.133 0.000 2.235 261 K HA 0.713 5.037 4.320 0.007 0.000 0.266 261 K C -0.796 175.851 176.600 0.078 0.000 0.980 261 K CA -0.221 56.120 56.287 0.089 0.000 0.849 261 K CB 1.746 34.105 32.500 -0.235 0.000 1.098 261 K HN 0.588 nan 8.250 nan 0.000 0.445 262 A N 3.814 126.641 122.820 0.013 0.000 2.303 262 A HA 0.593 4.917 4.320 0.007 0.000 0.317 262 A C -1.072 176.285 177.584 -0.377 0.000 1.149 262 A CA -0.494 51.467 52.037 -0.127 0.000 0.822 262 A CB 0.786 19.543 19.000 -0.406 0.000 1.131 262 A HN 0.716 nan 8.150 nan 0.000 0.493 263 Q N 0.561 120.122 119.800 -0.398 0.000 2.285 263 Q HA 0.433 4.777 4.340 0.007 0.000 0.269 263 Q C -1.098 174.555 176.000 -0.579 0.000 1.030 263 Q CA -0.520 54.900 55.803 -0.638 0.000 0.788 263 Q CB 1.376 29.581 28.738 -0.888 0.000 1.266 263 Q HN 0.965 nan 8.270 nan 0.000 0.438 264 H N -0.102 119.011 119.070 0.072 0.000 1.828 264 H HA -0.152 4.408 4.556 0.007 0.000 0.319 264 H C -2.244 173.190 175.328 0.177 0.000 0.826 264 H CA 0.069 56.210 56.048 0.155 0.000 1.059 264 H CB -1.086 28.819 29.762 0.239 0.000 1.545 264 H HN 0.368 nan 8.280 nan 0.000 0.285 265 P HA 0.089 nan 4.420 nan 0.000 0.212 265 P C 0.236 177.701 177.300 0.275 0.000 1.816 265 P CA -0.272 62.981 63.100 0.254 0.000 0.944 265 P CB 0.574 32.356 31.700 0.136 0.000 1.896 266 E N -0.155 120.245 120.200 0.333 0.000 2.058 266 E HA -0.223 4.131 4.350 0.007 0.000 0.194 266 E C 1.567 178.312 176.600 0.241 0.000 0.997 266 E CA 1.607 58.160 56.400 0.255 0.000 0.801 266 E CB -0.866 28.945 29.700 0.185 0.000 0.746 266 E HN 0.360 nan 8.360 nan 0.000 0.450 267 Y N 1.104 121.534 120.300 0.216 0.000 2.242 267 Y HA -0.198 4.356 4.550 0.007 0.000 0.291 267 Y C 1.697 177.750 175.900 0.256 0.000 1.137 267 Y CA 1.642 59.903 58.100 0.269 0.000 1.181 267 Y CB 0.185 38.838 38.460 0.322 0.000 0.989 267 Y HN 0.010 nan 8.280 nan 0.000 0.527 268 E N -0.822 119.526 120.200 0.247 0.000 2.051 268 E HA -0.129 4.225 4.350 0.007 0.000 0.189 268 E C 2.311 178.898 176.600 -0.021 0.000 0.979 268 E CA 2.012 58.425 56.400 0.022 0.000 0.803 268 E CB -0.499 29.217 29.700 0.026 0.000 0.761 268 E HN 0.579 nan 8.360 nan 0.000 0.451 269 T N -1.285 113.305 114.554 0.059 0.000 2.777 269 T HA -0.212 4.142 4.350 0.007 0.000 0.266 269 T C 1.729 176.454 174.700 0.043 0.000 1.040 269 T CA 0.942 63.070 62.100 0.046 0.000 1.141 269 T CB -0.809 68.117 68.868 0.096 0.000 0.868 269 T HN 0.397 nan 8.240 nan 0.000 0.444 270 W N 2.580 123.808 121.300 -0.121 0.000 2.304 270 W HA -0.220 4.444 4.660 0.007 0.000 0.315 270 W C 2.105 178.511 176.519 -0.188 0.000 1.233 270 W CA 2.155 59.389 57.345 -0.185 0.000 1.261 270 W CB -0.985 28.282 29.460 -0.321 0.000 1.150 270 W HN 0.213 nan 8.180 nan 0.000 0.494 271 T N 0.652 114.894 114.554 -0.519 0.000 2.759 271 T HA -0.179 4.176 4.350 0.007 0.000 0.269 271 T C 1.832 176.231 174.700 -0.501 0.000 1.042 271 T CA 2.035 63.676 62.100 -0.764 0.000 1.140 271 T CB -0.760 67.804 68.868 -0.507 0.000 0.864 271 T HN 0.295 nan 8.240 nan 0.000 0.455 272 A N 0.846 123.485 122.820 -0.302 0.000 2.169 272 A HA 0.476 4.800 4.320 0.007 0.000 0.212 272 A C 1.396 178.876 177.584 -0.175 0.000 1.153 272 A CA 0.460 52.376 52.037 -0.201 0.000 0.756 272 A CB -0.425 18.501 19.000 -0.123 0.000 0.813 272 A HN 0.476 nan 8.150 nan 0.000 0.471 273 G N -1.224 107.460 108.800 -0.194 0.000 2.504 273 G HA2 0.416 4.380 3.960 0.007 0.000 0.288 273 G HA3 0.416 4.380 3.960 0.007 0.000 0.288 273 G C 0.789 175.592 174.900 -0.161 0.000 1.182 273 G CA -0.465 44.567 45.100 -0.113 0.000 0.894 273 G HN -0.045 nan 8.290 nan 0.000 0.521 274 I N 0.169 120.668 120.570 -0.118 0.000 2.335 274 I HA -0.135 4.040 4.170 0.007 0.000 0.251 274 I C 2.258 178.245 176.117 -0.217 0.000 1.129 274 I CA 1.422 62.616 61.300 -0.176 0.000 1.402 274 I CB -1.021 36.868 38.000 -0.186 0.000 1.069 274 I HN 0.622 nan 8.210 nan 0.000 0.424 275 H N -0.638 118.385 119.070 -0.078 0.000 2.326 275 H HA -0.052 4.508 4.556 0.007 0.000 0.301 275 H C 2.223 177.451 175.328 -0.167 0.000 1.081 275 H CA 1.571 57.596 56.048 -0.039 0.000 1.334 275 H CB -0.554 29.268 29.762 0.099 0.000 1.385 275 H HN 0.366 nan 8.280 nan 0.000 0.504 276 G N 0.623 109.172 108.800 -0.419 0.000 2.422 276 G HA2 -0.250 3.714 3.960 0.007 0.000 0.218 276 G HA3 -0.250 3.714 3.960 0.007 0.000 0.218 276 G C 1.447 175.997 174.900 -0.583 0.000 1.146 276 G CA 0.655 45.128 45.100 -1.044 0.000 0.769 276 G HN 0.310 nan 8.290 nan 0.000 0.547 277 K N 0.285 120.450 120.400 -0.392 0.000 2.147 277 K HA -0.024 4.300 4.320 0.007 0.000 0.205 277 K C 1.382 177.874 176.600 -0.181 0.000 1.049 277 K CA 0.867 56.999 56.287 -0.258 0.000 0.936 277 K CB -0.023 32.358 32.500 -0.200 0.000 0.722 277 K HN 0.207 nan 8.250 nan 0.000 0.446 278 N N 1.322 119.930 118.700 -0.153 0.000 2.276 278 N HA -0.030 4.715 4.740 0.007 0.000 0.212 278 N C -0.431 175.041 175.510 -0.063 0.000 1.127 278 N CA 0.055 53.045 53.050 -0.099 0.000 0.834 278 N CB 0.309 38.742 38.487 -0.090 0.000 1.014 278 N HN 0.077 nan 8.380 nan 0.000 0.491 279 N N 0.814 119.473 118.700 -0.069 0.000 2.702 279 N HA -0.170 4.575 4.740 0.007 0.000 0.255 279 N C -1.054 174.517 175.510 0.103 0.000 0.983 279 N CA 0.289 53.361 53.050 0.037 0.000 0.768 279 N CB -1.088 37.416 38.487 0.029 0.000 0.918 279 N HN -0.023 nan 8.380 nan 0.000 0.540 280 V N 1.139 121.160 119.914 0.179 0.000 2.427 280 V HA 0.221 4.345 4.120 0.007 0.000 0.268 280 V C 1.236 177.557 176.094 0.379 0.000 1.046 280 V CA -0.107 62.318 62.300 0.208 0.000 0.970 280 V CB 0.956 32.925 31.823 0.244 0.000 1.001 280 V HN 0.466 nan 8.190 nan 0.000 0.476 281 T N 1.519 116.197 114.554 0.207 0.000 2.849 281 T HA 0.119 4.473 4.350 0.007 0.000 0.284 281 T C 1.393 176.015 174.700 -0.130 0.000 1.004 281 T CA -0.473 61.676 62.100 0.082 0.000 1.021 281 T CB 0.973 69.896 68.868 0.091 0.000 1.013 281 T HN 0.647 nan 8.240 nan 0.000 0.527 282 C N 0.765 119.821 119.300 -0.407 0.000 2.403 282 C HA -0.068 4.396 4.460 0.007 0.000 0.277 282 C C 2.671 177.612 174.990 -0.081 0.000 1.248 282 C CA -0.064 58.767 59.018 -0.312 0.000 1.762 282 C CB -1.707 25.803 27.740 -0.384 0.000 2.014 282 C HN 0.824 nan 8.230 nan 0.000 0.486 283 I N 1.777 122.305 120.570 -0.071 0.000 2.179 283 I HA -0.149 4.025 4.170 0.007 0.000 0.242 283 I C 2.105 178.208 176.117 -0.023 0.000 1.088 283 I CA 1.468 62.756 61.300 -0.020 0.000 1.357 283 I CB -1.090 36.916 38.000 0.010 0.000 1.051 283 I HN 0.281 nan 8.210 nan 0.000 0.409 284 D N -0.185 120.201 120.400 -0.023 0.000 2.191 284 D HA -0.215 4.429 4.640 0.007 0.000 0.195 284 D C 2.168 178.406 176.300 -0.103 0.000 1.003 284 D CA 1.661 55.634 54.000 -0.046 0.000 0.867 284 D CB -0.222 40.557 40.800 -0.034 0.000 0.926 284 D HN 0.387 nan 8.370 nan 0.000 0.450 285 C N -1.401 117.807 119.300 -0.155 0.000 2.820 285 C HA 0.142 4.606 4.460 0.007 0.000 0.323 285 C C 2.124 176.910 174.990 -0.339 0.000 1.279 285 C CA -0.328 58.516 59.018 -0.291 0.000 1.790 285 C CB -0.318 27.170 27.740 -0.420 0.000 2.328 285 C HN 0.405 nan 8.230 nan 0.000 0.579 286 H N -0.596 118.406 119.070 -0.113 0.000 2.654 286 H HA 0.326 4.886 4.556 0.007 0.000 0.264 286 H C 0.612 175.892 175.328 -0.079 0.000 0.954 286 H CA 0.798 56.785 56.048 -0.101 0.000 1.199 286 H CB 0.339 30.029 29.762 -0.121 0.000 1.446 286 H HN 0.408 nan 8.280 nan 0.000 0.516 287 M N 1.929 121.540 119.600 0.019 0.000 3.269 287 M HA 0.228 4.713 4.480 0.007 0.000 0.340 287 M C -2.752 173.530 176.300 -0.030 0.000 1.662 287 M CA -1.507 53.785 55.300 -0.014 0.000 0.547 287 M CB 2.453 35.021 32.600 -0.053 0.000 1.449 287 M HN -0.158 nan 8.290 nan 0.000 0.459 288 P HA 0.079 nan 4.420 nan 0.000 0.272 288 P C -0.752 176.501 177.300 -0.078 0.000 1.230 288 P CA -0.093 62.971 63.100 -0.059 0.000 0.788 288 P CB 0.704 32.361 31.700 -0.072 0.000 0.949 289 K N 1.510 121.868 120.400 -0.069 0.000 2.349 289 K HA 0.270 4.594 4.320 0.007 0.000 0.289 289 K C 0.303 176.817 176.600 -0.145 0.000 1.064 289 K CA -0.166 56.064 56.287 -0.095 0.000 0.947 289 K CB 0.177 32.657 32.500 -0.033 0.000 1.007 289 K HN 0.353 nan 8.250 nan 0.000 0.478 290 V N 0.061 119.800 119.914 -0.292 0.000 3.155 290 V HA 0.487 4.612 4.120 0.007 0.000 0.313 290 V C -0.496 175.430 176.094 -0.281 0.000 1.162 290 V CA -1.143 60.998 62.300 -0.265 0.000 1.048 290 V CB 2.004 33.675 31.823 -0.254 0.000 1.092 290 V HN 0.609 nan 8.190 nan 0.000 0.447 291 Q N 1.858 121.616 119.800 -0.070 0.000 2.282 291 Q HA 0.422 4.766 4.340 0.007 0.000 0.260 291 Q C -0.624 175.526 176.000 0.249 0.000 0.964 291 Q CA -0.722 55.138 55.803 0.096 0.000 0.880 291 Q CB 1.886 30.668 28.738 0.074 0.000 1.286 291 Q HN 0.999 nan 8.270 nan 0.000 0.445 292 N N 0.476 119.416 118.700 0.401 0.000 2.288 292 N HA 0.040 4.785 4.740 0.007 0.000 0.237 292 N C 0.548 176.151 175.510 0.155 0.000 1.311 292 N CA 0.244 53.478 53.050 0.306 0.000 0.909 292 N CB 0.313 38.885 38.487 0.141 0.000 1.167 292 N HN 0.609 nan 8.380 nan 0.000 0.476 293 A N -1.015 121.870 122.820 0.109 0.000 2.234 293 A HA -0.153 4.172 4.320 0.007 0.000 0.216 293 A C 0.827 178.447 177.584 0.059 0.000 1.167 293 A CA 1.230 53.311 52.037 0.074 0.000 0.698 293 A CB -0.769 18.265 19.000 0.057 0.000 0.779 293 A HN 0.801 nan 8.150 nan 0.000 0.475 294 E N -2.260 117.977 120.200 0.062 0.000 2.734 294 E HA 0.359 4.714 4.350 0.007 0.000 0.211 294 E C 1.005 177.638 176.600 0.055 0.000 0.991 294 E CA 0.215 56.644 56.400 0.047 0.000 1.065 294 E CB 0.341 30.060 29.700 0.031 0.000 1.047 294 E HN 0.585 nan 8.360 nan 0.000 0.470 295 G N 1.473 110.316 108.800 0.072 0.000 2.267 295 G HA2 -0.337 3.627 3.960 0.007 0.000 0.257 295 G HA3 -0.337 3.627 3.960 0.007 0.000 0.257 295 G C 0.429 175.379 174.900 0.085 0.000 0.998 295 G CA 0.341 45.483 45.100 0.070 0.000 0.620 295 G HN 0.143 nan 8.290 nan 0.000 0.529 296 K N -0.076 120.384 120.400 0.100 0.000 2.469 296 K HA 0.518 4.843 4.320 0.007 0.000 0.274 296 K C 0.260 176.967 176.600 0.179 0.000 0.983 296 K CA -0.270 56.087 56.287 0.118 0.000 0.974 296 K CB 0.597 33.159 32.500 0.104 0.000 0.913 296 K HN 0.280 nan 8.250 nan 0.000 0.493 297 L N 4.913 126.224 121.223 0.147 0.000 2.264 297 L HA 0.362 4.706 4.340 0.007 0.000 0.289 297 L C -1.149 175.850 176.870 0.215 0.000 1.044 297 L CA -0.076 54.843 54.840 0.132 0.000 0.807 297 L CB -0.034 42.070 42.059 0.075 0.000 1.192 297 L HN 0.630 nan 8.230 nan 0.000 0.425 298 Y N 0.767 121.108 120.300 0.068 0.000 2.644 298 Y HA 0.660 5.214 4.550 0.007 0.000 0.338 298 Y C -0.709 175.264 175.900 0.121 0.000 1.119 298 Y CA -1.170 56.984 58.100 0.089 0.000 1.060 298 Y CB 1.036 39.544 38.460 0.081 0.000 1.294 298 Y HN 0.330 nan 8.280 nan 0.000 0.472 299 T N 2.651 117.335 114.554 0.217 0.000 2.727 299 T HA 0.084 4.439 4.350 0.007 0.000 0.298 299 T C -0.764 174.100 174.700 0.273 0.000 0.942 299 T CA -0.205 61.985 62.100 0.150 0.000 0.997 299 T CB -0.154 68.844 68.868 0.217 0.000 0.917 299 T HN 0.619 nan 8.240 nan 0.000 0.487 300 D N 2.075 122.467 120.400 -0.015 0.000 2.455 300 D HA -0.073 4.571 4.640 0.007 0.000 0.265 300 D C 0.747 177.183 176.300 0.227 0.000 1.284 300 D CA 0.395 54.459 54.000 0.106 0.000 0.944 300 D CB 0.396 41.188 40.800 -0.014 0.000 1.121 300 D HN 0.521 nan 8.370 nan 0.000 0.525 301 H N 2.149 121.354 119.070 0.224 0.000 2.548 301 H HA 0.088 4.649 4.556 0.007 0.000 0.265 301 H C 0.521 175.967 175.328 0.197 0.000 0.969 301 H CA 0.239 56.429 56.048 0.237 0.000 1.155 301 H CB 0.236 30.184 29.762 0.311 0.000 1.394 301 H HN 0.278 nan 8.280 nan 0.000 0.570 302 K N 1.899 122.440 120.400 0.236 0.000 2.095 302 K HA 0.039 4.363 4.320 0.007 0.000 0.258 302 K C -0.663 175.983 176.600 0.077 0.000 1.120 302 K CA -0.094 56.270 56.287 0.130 0.000 1.026 302 K CB -0.674 31.890 32.500 0.107 0.000 1.256 302 K HN 0.248 nan 8.250 nan 0.000 0.360 303 I N 3.878 124.476 120.570 0.047 0.000 2.483 303 I HA 0.088 4.263 4.170 0.007 0.000 0.291 303 I C 0.903 176.988 176.117 -0.053 0.000 1.112 303 I CA 0.106 61.394 61.300 -0.019 0.000 1.350 303 I CB 0.593 38.530 38.000 -0.104 0.000 1.419 303 I HN 0.719 nan 8.210 nan 0.000 0.523 304 G N 5.488 114.314 108.800 0.042 0.000 2.846 304 G HA2 0.125 4.089 3.960 0.007 0.000 0.299 304 G HA3 0.125 4.089 3.960 0.007 0.000 0.299 304 G C -1.006 173.974 174.900 0.132 0.000 1.242 304 G CA -0.608 44.524 45.100 0.053 0.000 0.800 304 G HN 0.443 nan 8.290 nan 0.000 0.538 305 N N 1.033 119.789 118.700 0.094 0.000 2.452 305 N HA 0.188 4.932 4.740 0.007 0.000 0.266 305 N C -1.501 174.013 175.510 0.007 0.000 1.209 305 N CA -1.229 51.870 53.050 0.081 0.000 0.929 305 N CB 1.786 40.342 38.487 0.115 0.000 1.063 305 N HN -0.078 nan 8.380 nan 0.000 0.472 306 P HA -0.038 nan 4.420 nan 0.000 0.222 306 P C 0.826 178.048 177.300 -0.130 0.000 1.147 306 P CA 1.035 63.982 63.100 -0.255 0.000 0.790 306 P CB -0.003 31.386 31.700 -0.519 0.000 0.780 307 F N -0.421 119.563 119.950 0.058 0.000 2.641 307 F HA -0.122 4.409 4.527 0.007 0.000 0.298 307 F C 1.716 177.578 175.800 0.104 0.000 1.146 307 F CA 0.460 58.533 58.000 0.123 0.000 1.464 307 F CB -0.370 38.665 39.000 0.058 0.000 1.101 307 F HN -0.074 nan 8.300 nan 0.000 0.585 308 D N -0.350 120.176 120.400 0.210 0.000 2.137 308 D HA -0.140 4.504 4.640 0.007 0.000 0.202 308 D C 1.110 177.493 176.300 0.139 0.000 0.970 308 D CA 1.142 55.230 54.000 0.147 0.000 0.837 308 D CB -0.287 40.572 40.800 0.098 0.000 0.981 308 D HN 0.226 nan 8.370 nan 0.000 0.475 309 N N -0.195 118.573 118.700 0.114 0.000 2.635 309 N HA 0.045 4.789 4.740 0.007 0.000 0.307 309 N C 0.676 176.256 175.510 0.116 0.000 1.433 309 N CA -0.289 52.819 53.050 0.097 0.000 0.973 309 N CB 0.016 38.525 38.487 0.037 0.000 1.304 309 N HN -0.086 nan 8.380 nan 0.000 0.507 310 F N 1.943 121.928 119.950 0.058 0.000 2.048 310 F HA -0.392 4.139 4.527 0.007 0.000 0.296 310 F C 2.314 178.143 175.800 0.048 0.000 1.109 310 F CA 2.345 60.393 58.000 0.081 0.000 1.214 310 F CB -0.160 38.935 39.000 0.159 0.000 0.963 310 F HN 0.282 nan 8.300 nan 0.000 0.491 311 A N -0.788 122.110 122.820 0.130 0.000 2.009 311 A HA -0.283 4.041 4.320 0.007 0.000 0.222 311 A C 1.937 179.469 177.584 -0.086 0.000 1.175 311 A CA 2.117 54.162 52.037 0.013 0.000 0.651 311 A CB -0.588 18.469 19.000 0.094 0.000 0.815 311 A HN 0.616 nan 8.150 nan 0.000 0.459 312 Q N -1.368 118.388 119.800 -0.073 0.000 2.378 312 Q HA 0.046 4.390 4.340 0.007 0.000 0.216 312 Q C 1.831 177.757 176.000 -0.123 0.000 0.892 312 Q CA 1.336 57.091 55.803 -0.080 0.000 0.931 312 Q CB -0.015 28.693 28.738 -0.049 0.000 1.086 312 Q HN 0.891 nan 8.270 nan 0.000 0.528 313 T N -2.706 111.741 114.554 -0.178 0.000 3.364 313 T HA -0.001 4.353 4.350 0.007 0.000 0.190 313 T C 2.033 176.575 174.700 -0.264 0.000 0.798 313 T CA 0.679 62.656 62.100 -0.205 0.000 1.773 313 T CB -0.859 67.882 68.868 -0.212 0.000 2.078 313 T HN 0.167 nan 8.240 nan 0.000 0.437 314 C N 2.740 121.812 119.300 -0.381 0.000 2.401 314 C HA 0.220 4.685 4.460 0.007 0.000 0.276 314 C C 3.384 178.176 174.990 -0.329 0.000 1.233 314 C CA 0.521 59.351 59.018 -0.313 0.000 1.753 314 C CB -1.983 25.558 27.740 -0.333 0.000 2.029 314 C HN 0.809 nan 8.230 nan 0.000 0.478 315 A N 1.450 123.883 122.820 -0.644 0.000 2.131 315 A HA -0.172 4.153 4.320 0.007 0.000 0.220 315 A C 1.870 179.354 177.584 -0.166 0.000 1.158 315 A CA 1.649 53.456 52.037 -0.384 0.000 0.665 315 A CB -0.528 18.255 19.000 -0.362 0.000 0.795 315 A HN 0.691 nan 8.150 nan 0.000 0.460 316 N N -0.462 118.144 118.700 -0.156 0.000 2.188 316 N HA -0.097 4.648 4.740 0.007 0.000 0.184 316 N C 1.319 176.773 175.510 -0.094 0.000 1.018 316 N CA 1.726 54.715 53.050 -0.101 0.000 0.858 316 N CB -0.386 38.045 38.487 -0.093 0.000 0.989 316 N HN 0.555 nan 8.380 nan 0.000 0.426 317 C N -0.698 118.538 119.300 -0.108 0.000 3.019 317 C HA 0.269 4.733 4.460 0.007 0.000 0.295 317 C C 0.541 175.345 174.990 -0.310 0.000 1.256 317 C CA -0.483 58.417 59.018 -0.197 0.000 1.706 317 C CB -0.468 27.136 27.740 -0.228 0.000 2.153 317 C HN 0.320 nan 8.230 nan 0.000 0.618 318 H N 0.362 119.408 119.070 -0.041 0.000 2.569 318 H HA 0.277 4.837 4.556 0.007 0.000 0.357 318 H C 0.771 176.109 175.328 0.018 0.000 1.153 318 H CA 0.520 56.571 56.048 0.005 0.000 1.193 318 H CB 1.836 31.623 29.762 0.042 0.000 1.602 318 H HN 0.195 nan 8.280 nan 0.000 0.523 319 T N -0.644 114.015 114.554 0.175 0.000 3.037 319 T HA 0.043 4.397 4.350 0.007 0.000 0.251 319 T C 0.532 175.327 174.700 0.159 0.000 1.079 319 T CA -0.218 61.959 62.100 0.128 0.000 1.067 319 T CB 0.310 69.228 68.868 0.083 0.000 0.948 319 T HN 0.361 nan 8.240 nan 0.000 0.496 320 Q N 3.369 123.288 119.800 0.199 0.000 2.392 320 Q HA 0.327 4.672 4.340 0.007 0.000 0.262 320 Q C 0.067 176.217 176.000 0.250 0.000 1.003 320 Q CA -0.233 55.677 55.803 0.179 0.000 0.888 320 Q CB 0.415 29.243 28.738 0.151 0.000 1.260 320 Q HN 0.573 nan 8.270 nan 0.000 0.435 321 D N 0.734 121.225 120.400 0.152 0.000 2.377 321 D HA 0.010 4.654 4.640 0.007 0.000 0.245 321 D C 0.540 176.795 176.300 -0.074 0.000 1.196 321 D CA -0.399 53.668 54.000 0.112 0.000 0.962 321 D CB 0.761 41.578 40.800 0.028 0.000 1.127 321 D HN 0.539 nan 8.370 nan 0.000 0.471 322 K N 0.428 120.558 120.400 -0.451 0.000 2.020 322 K HA -0.232 4.093 4.320 0.007 0.000 0.212 322 K C 1.988 178.232 176.600 -0.594 0.000 1.050 322 K CA 1.821 57.424 56.287 -1.141 0.000 0.929 322 K CB -0.598 31.255 32.500 -1.079 0.000 0.714 322 K HN 0.495 nan 8.250 nan 0.000 0.443 323 A N 0.573 123.175 122.820 -0.363 0.000 1.978 323 A HA -0.124 4.200 4.320 0.007 0.000 0.220 323 A C 2.257 179.718 177.584 -0.205 0.000 1.170 323 A CA 2.007 53.882 52.037 -0.270 0.000 0.636 323 A CB -0.758 18.137 19.000 -0.176 0.000 0.810 323 A HN 0.542 nan 8.150 nan 0.000 0.448 324 A N -1.183 121.552 122.820 -0.140 0.000 1.970 324 A HA 0.194 4.518 4.320 0.007 0.000 0.216 324 A C 1.932 179.488 177.584 -0.047 0.000 1.170 324 A CA 1.254 53.250 52.037 -0.069 0.000 0.645 324 A CB -0.352 18.636 19.000 -0.021 0.000 0.816 324 A HN 0.366 nan 8.150 nan 0.000 0.447 325 L N -0.065 121.138 121.223 -0.034 0.000 2.056 325 L HA -0.130 4.215 4.340 0.007 0.000 0.207 325 L C 2.555 179.409 176.870 -0.027 0.000 1.078 325 L CA 1.800 56.681 54.840 0.067 0.000 0.749 325 L CB -1.049 41.193 42.059 0.306 0.000 0.901 325 L HN 0.459 nan 8.230 nan 0.000 0.433 326 Q N -0.861 118.724 119.800 -0.358 0.000 2.170 326 Q HA -0.257 4.088 4.340 0.007 0.000 0.203 326 Q C 2.172 178.042 176.000 -0.217 0.000 0.976 326 Q CA 1.591 57.068 55.803 -0.544 0.000 0.858 326 Q CB -0.089 28.236 28.738 -0.687 0.000 0.907 326 Q HN 0.434 nan 8.270 nan 0.000 0.433 327 K N 0.350 120.662 120.400 -0.146 0.000 2.076 327 K HA -0.088 4.236 4.320 0.007 0.000 0.204 327 K C 1.943 178.526 176.600 -0.029 0.000 1.051 327 K CA 0.858 57.095 56.287 -0.083 0.000 0.949 327 K CB 0.140 32.595 32.500 -0.074 0.000 0.726 327 K HN 0.008 nan 8.250 nan 0.000 0.443 328 V N 1.166 121.080 119.914 -0.001 0.000 2.332 328 V HA -0.231 3.894 4.120 0.007 0.000 0.248 328 V C 2.359 178.495 176.094 0.071 0.000 1.055 328 V CA 1.547 63.869 62.300 0.036 0.000 1.038 328 V CB -0.157 31.698 31.823 0.053 0.000 0.651 328 V HN 0.173 nan 8.190 nan 0.000 0.450 329 V N 0.034 120.012 119.914 0.107 0.000 2.379 329 V HA -0.175 3.949 4.120 0.007 0.000 0.245 329 V C 2.653 178.824 176.094 0.129 0.000 1.044 329 V CA 1.786 64.201 62.300 0.192 0.000 1.036 329 V CB -0.915 31.102 31.823 0.324 0.000 0.664 329 V HN 0.553 nan 8.190 nan 0.000 0.453 330 A N -0.552 122.287 122.820 0.032 0.000 1.972 330 A HA -0.241 4.083 4.320 0.007 0.000 0.219 330 A C 2.152 179.715 177.584 -0.034 0.000 1.169 330 A CA 1.883 53.899 52.037 -0.034 0.000 0.635 330 A CB -0.403 18.563 19.000 -0.058 0.000 0.810 330 A HN 0.612 nan 8.150 nan 0.000 0.446 331 E N -0.721 119.477 120.200 -0.004 0.000 2.047 331 E HA -0.167 4.187 4.350 0.007 0.000 0.191 331 E C 2.297 178.904 176.600 0.012 0.000 0.987 331 E CA 1.102 57.502 56.400 -0.000 0.000 0.799 331 E CB -0.063 29.642 29.700 0.008 0.000 0.752 331 E HN 0.440 nan 8.360 nan 0.000 0.449 332 R N 0.822 121.349 120.500 0.045 0.000 2.096 332 R HA -0.102 4.242 4.340 0.007 0.000 0.235 332 R C 2.128 178.451 176.300 0.038 0.000 1.127 332 R CA 1.195 57.338 56.100 0.072 0.000 0.968 332 R CB -0.165 30.216 30.300 0.135 0.000 0.861 332 R HN 0.002 nan 8.270 nan 0.000 0.440 333 K N 0.175 120.529 120.400 -0.077 0.000 2.057 333 K HA -0.243 4.081 4.320 0.007 0.000 0.207 333 K C 2.084 178.614 176.600 -0.118 0.000 1.049 333 K CA 1.693 57.809 56.287 -0.284 0.000 0.931 333 K CB 0.062 32.200 32.500 -0.604 0.000 0.714 333 K HN 0.018 nan 8.250 nan 0.000 0.440 334 Q N 0.454 120.211 119.800 -0.072 0.000 2.119 334 Q HA -0.074 4.270 4.340 0.007 0.000 0.201 334 Q C 1.824 177.820 176.000 -0.007 0.000 0.972 334 Q CA 2.078 57.861 55.803 -0.034 0.000 0.847 334 Q CB -0.153 28.569 28.738 -0.026 0.000 0.903 334 Q HN 0.202 nan 8.270 nan 0.000 0.433 335 S N -0.081 115.621 115.700 0.004 0.000 2.348 335 S HA -0.090 4.384 4.470 0.007 0.000 0.221 335 S C 1.835 176.453 174.600 0.030 0.000 1.033 335 S CA 1.402 59.614 58.200 0.019 0.000 1.010 335 S CB -0.332 62.884 63.200 0.026 0.000 0.891 335 S HN 0.436 nan 8.310 nan 0.000 0.442 336 I N 1.936 122.528 120.570 0.037 0.000 2.315 336 I HA -0.178 3.996 4.170 0.007 0.000 0.248 336 I C 2.508 178.657 176.117 0.055 0.000 1.117 336 I CA 0.835 62.166 61.300 0.052 0.000 1.404 336 I CB -0.362 37.681 38.000 0.071 0.000 1.071 336 I HN 0.369 nan 8.210 nan 0.000 0.419 337 N N 0.944 119.667 118.700 0.038 0.000 2.084 337 N HA -0.214 4.530 4.740 0.007 0.000 0.190 337 N C 1.385 176.926 175.510 0.052 0.000 1.030 337 N CA 1.739 54.818 53.050 0.048 0.000 0.849 337 N CB -0.029 38.473 38.487 0.025 0.000 1.012 337 N HN 0.255 nan 8.380 nan 0.000 0.423 338 D N 1.043 121.464 120.400 0.035 0.000 2.104 338 D HA -0.162 4.482 4.640 0.007 0.000 0.194 338 D C 1.984 178.309 176.300 0.042 0.000 0.994 338 D CA 0.576 54.595 54.000 0.032 0.000 0.830 338 D CB -0.410 40.402 40.800 0.021 0.000 0.959 338 D HN 0.246 nan 8.370 nan 0.000 0.452 339 L N 1.466 122.719 121.223 0.049 0.000 2.056 339 L HA -0.145 4.199 4.340 0.007 0.000 0.207 339 L C 2.195 179.116 176.870 0.086 0.000 1.078 339 L CA 1.770 56.644 54.840 0.057 0.000 0.749 339 L CB -0.618 41.474 42.059 0.055 0.000 0.901 339 L HN 0.008 nan 8.230 nan 0.000 0.433 340 K N -0.600 119.872 120.400 0.119 0.000 2.147 340 K HA -0.164 4.160 4.320 0.007 0.000 0.205 340 K C 2.025 178.720 176.600 0.157 0.000 1.049 340 K CA 2.079 58.492 56.287 0.211 0.000 0.936 340 K CB -0.597 32.057 32.500 0.256 0.000 0.722 340 K HN 0.416 nan 8.250 nan 0.000 0.446 341 I N 1.425 122.052 120.570 0.094 0.000 2.315 341 I HA -0.204 3.970 4.170 0.007 0.000 0.248 341 I C 2.216 178.334 176.117 0.002 0.000 1.117 341 I CA 1.239 62.563 61.300 0.040 0.000 1.404 341 I CB -0.102 37.920 38.000 0.036 0.000 1.071 341 I HN 0.195 nan 8.210 nan 0.000 0.419 342 K N 0.246 120.657 120.400 0.018 0.000 2.063 342 K HA -0.143 4.181 4.320 0.007 0.000 0.208 342 K C 2.013 178.602 176.600 -0.017 0.000 1.048 342 K CA 1.315 57.606 56.287 0.007 0.000 0.928 342 K CB -0.186 32.325 32.500 0.018 0.000 0.713 342 K HN 0.135 nan 8.250 nan 0.000 0.442 343 V N 1.518 121.422 119.914 -0.017 0.000 2.307 343 V HA -0.222 3.902 4.120 0.007 0.000 0.245 343 V C 1.943 177.898 176.094 -0.231 0.000 1.045 343 V CA 1.712 63.970 62.300 -0.070 0.000 1.024 343 V CB -0.423 31.410 31.823 0.016 0.000 0.651 343 V HN 0.319 nan 8.190 nan 0.000 0.449 344 E N 0.110 120.121 120.200 -0.314 0.000 2.097 344 E HA -0.267 4.088 4.350 0.007 0.000 0.196 344 E C 1.983 178.425 176.600 -0.264 0.000 1.000 344 E CA 1.623 57.752 56.400 -0.452 0.000 0.804 344 E CB -0.218 29.269 29.700 -0.355 0.000 0.740 344 E HN 0.599 nan 8.360 nan 0.000 0.454 345 D N 0.366 120.681 120.400 -0.142 0.000 2.117 345 D HA -0.153 4.492 4.640 0.007 0.000 0.197 345 D C 2.063 178.358 176.300 -0.009 0.000 0.987 345 D CA 0.884 54.836 54.000 -0.082 0.000 0.829 345 D CB -0.172 40.623 40.800 -0.008 0.000 0.961 345 D HN 0.168 nan 8.370 nan 0.000 0.460 346 Q N 0.157 119.954 119.800 -0.006 0.000 2.084 346 Q HA -0.068 4.276 4.340 0.007 0.000 0.202 346 Q C 2.675 178.661 176.000 -0.023 0.000 0.978 346 Q CA 0.564 56.384 55.803 0.029 0.000 0.844 346 Q CB -0.323 28.407 28.738 -0.014 0.000 0.898 346 Q HN 0.382 nan 8.270 nan 0.000 0.426 347 L N -0.019 121.126 121.223 -0.131 0.000 1.994 347 L HA -0.192 4.152 4.340 0.007 0.000 0.208 347 L C 2.549 179.372 176.870 -0.077 0.000 1.071 347 L CA 0.862 55.591 54.840 -0.184 0.000 0.745 347 L CB -0.785 41.092 42.059 -0.305 0.000 0.892 347 L HN 0.023 nan 8.230 nan 0.000 0.431 348 V N -0.442 119.436 119.914 -0.060 0.000 2.250 348 V HA -0.409 3.715 4.120 0.007 0.000 0.253 348 V C 2.552 178.725 176.094 0.132 0.000 1.065 348 V CA 2.103 64.423 62.300 0.034 0.000 1.039 348 V CB -0.881 30.885 31.823 -0.096 0.000 0.647 348 V HN 0.482 nan 8.190 nan 0.000 0.446 349 H N -0.436 118.684 119.070 0.083 0.000 2.421 349 H HA -0.056 4.504 4.556 0.007 0.000 0.298 349 H C 2.305 177.671 175.328 0.063 0.000 1.087 349 H CA 1.649 57.748 56.048 0.085 0.000 1.330 349 H CB -0.384 29.384 29.762 0.011 0.000 1.388 349 H HN 0.498 nan 8.280 nan 0.000 0.526 350 A N 1.212 124.084 122.820 0.087 0.000 1.845 350 A HA -0.204 4.120 4.320 0.007 0.000 0.215 350 A C 2.137 179.681 177.584 -0.067 0.000 1.195 350 A CA 1.454 53.459 52.037 -0.053 0.000 0.616 350 A CB -0.816 18.062 19.000 -0.204 0.000 0.832 350 A HN 0.439 nan 8.150 nan 0.000 0.443 351 H N -1.679 117.361 119.070 -0.049 0.000 2.353 351 H HA -0.167 4.393 4.556 0.007 0.000 0.298 351 H C 1.978 177.195 175.328 -0.184 0.000 1.103 351 H CA 2.019 57.971 56.048 -0.159 0.000 1.293 351 H CB -0.438 29.167 29.762 -0.262 0.000 1.372 351 H HN 0.576 nan 8.280 nan 0.000 0.501 352 F N 1.063 121.068 119.950 0.092 0.000 2.187 352 F HA -0.051 4.480 4.527 0.008 0.000 0.295 352 F C 2.552 178.374 175.800 0.036 0.000 1.091 352 F CA 0.768 58.801 58.000 0.055 0.000 1.308 352 F CB -0.140 38.884 39.000 0.040 0.000 1.030 352 F HN 0.119 nan 8.300 nan 0.000 0.487 353 E N 0.114 120.433 120.200 0.199 0.000 2.153 353 E HA -0.194 4.160 4.350 0.007 0.000 0.194 353 E C 2.312 178.934 176.600 0.037 0.000 0.988 353 E CA 1.011 57.466 56.400 0.091 0.000 0.811 353 E CB -0.295 29.435 29.700 0.050 0.000 0.746 353 E HN 0.382 nan 8.360 nan 0.000 0.466 354 A N 1.457 124.286 122.820 0.016 0.000 1.930 354 A HA -0.206 4.118 4.320 0.007 0.000 0.217 354 A C 2.051 179.632 177.584 -0.004 0.000 1.175 354 A CA 1.613 53.640 52.037 -0.016 0.000 0.627 354 A CB -0.314 18.660 19.000 -0.044 0.000 0.815 354 A HN 0.088 nan 8.150 nan 0.000 0.443 355 K N 0.111 120.516 120.400 0.009 0.000 2.009 355 K HA -0.095 4.230 4.320 0.007 0.000 0.210 355 K C 2.021 178.643 176.600 0.038 0.000 1.049 355 K CA 1.668 57.965 56.287 0.015 0.000 0.929 355 K CB -0.444 32.069 32.500 0.020 0.000 0.714 355 K HN 0.304 nan 8.250 nan 0.000 0.440 356 A N 0.453 123.310 122.820 0.062 0.000 2.019 356 A HA -0.052 4.273 4.320 0.007 0.000 0.219 356 A C 2.269 179.863 177.584 0.017 0.000 1.164 356 A CA 1.807 53.873 52.037 0.048 0.000 0.644 356 A CB -0.791 18.239 19.000 0.051 0.000 0.805 356 A HN 0.515 nan 8.150 nan 0.000 0.449 357 A N -0.443 122.380 122.820 0.004 0.000 1.929 357 A HA 0.101 4.425 4.320 0.007 0.000 0.216 357 A C 2.114 179.693 177.584 -0.008 0.000 1.176 357 A CA 1.174 53.205 52.037 -0.010 0.000 0.628 357 A CB -0.476 18.512 19.000 -0.020 0.000 0.816 357 A HN 0.440 nan 8.150 nan 0.000 0.444 358 L N -0.319 120.900 121.223 -0.007 0.000 2.046 358 L HA -0.204 4.140 4.340 0.007 0.000 0.208 358 L C 1.953 178.824 176.870 0.001 0.000 1.077 358 L CA 1.506 56.341 54.840 -0.008 0.000 0.747 358 L CB -0.509 41.543 42.059 -0.011 0.000 0.896 358 L HN 0.296 nan 8.230 nan 0.000 0.432 359 D N -0.028 120.379 120.400 0.011 0.000 2.178 359 D HA -0.114 4.530 4.640 0.007 0.000 0.201 359 D C 1.818 178.126 176.300 0.015 0.000 0.980 359 D CA 1.330 55.341 54.000 0.018 0.000 0.842 359 D CB 0.042 40.861 40.800 0.032 0.000 0.948 359 D HN 0.312 nan 8.370 nan 0.000 0.472 360 A N -0.667 122.159 122.820 0.010 0.000 2.337 360 A HA 0.504 4.829 4.320 0.007 0.000 0.227 360 A C 1.471 179.056 177.584 0.002 0.000 1.259 360 A CA 0.680 52.722 52.037 0.008 0.000 0.870 360 A CB -0.086 18.918 19.000 0.006 0.000 0.927 360 A HN 0.198 nan 8.150 nan 0.000 0.497 361 G N -1.740 107.059 108.800 -0.000 0.000 2.134 361 G HA2 0.164 4.129 3.960 0.007 0.000 0.209 361 G HA3 0.164 4.129 3.960 0.007 0.000 0.209 361 G C 0.375 175.270 174.900 -0.008 0.000 0.993 361 G CA 0.035 45.133 45.100 -0.003 0.000 0.669 361 G HN 1.532 nan 8.290 nan 0.000 0.519 362 A N 0.527 123.341 122.820 -0.012 0.000 2.498 362 A HA 0.658 4.982 4.320 0.007 0.000 0.239 362 A C 1.191 178.764 177.584 -0.018 0.000 1.068 362 A CA 1.331 53.358 52.037 -0.017 0.000 0.766 362 A CB 0.173 19.160 19.000 -0.021 0.000 1.003 362 A HN 1.912 nan 8.150 nan 0.000 0.497 363 T N -0.200 114.342 114.554 -0.020 0.000 2.824 363 T HA 0.312 4.667 4.350 0.007 0.000 0.277 363 T C 0.818 175.502 174.700 -0.026 0.000 0.975 363 T CA 0.257 62.345 62.100 -0.021 0.000 0.966 363 T CB 0.598 69.455 68.868 -0.018 0.000 1.054 363 T HN 0.669 nan 8.240 nan 0.000 0.533 364 E N 0.470 120.653 120.200 -0.028 0.000 2.051 364 E HA -0.100 4.254 4.350 0.007 0.000 0.192 364 E C 2.507 179.086 176.600 -0.036 0.000 0.991 364 E CA 1.165 57.544 56.400 -0.034 0.000 0.799 364 E CB -0.496 29.184 29.700 -0.034 0.000 0.748 364 E HN 0.775 nan 8.360 nan 0.000 0.449 365 A N 1.639 124.441 122.820 -0.030 0.000 1.883 365 A HA -0.281 4.044 4.320 0.007 0.000 0.217 365 A C 1.973 179.539 177.584 -0.030 0.000 1.186 365 A CA 1.768 53.788 52.037 -0.028 0.000 0.624 365 A CB -0.543 18.444 19.000 -0.023 0.000 0.822 365 A HN 0.185 nan 8.150 nan 0.000 0.444 366 E N -1.048 119.135 120.200 -0.028 0.000 2.110 366 E HA -0.158 4.196 4.350 0.007 0.000 0.193 366 E C 1.926 178.504 176.600 -0.035 0.000 0.988 366 E CA 1.259 57.642 56.400 -0.028 0.000 0.804 366 E CB -0.172 29.513 29.700 -0.025 0.000 0.745 366 E HN 0.490 nan 8.360 nan 0.000 0.458 367 M N 0.269 119.845 119.600 -0.040 0.000 2.447 367 M HA -0.029 4.455 4.480 0.007 0.000 0.264 367 M C 2.036 178.300 176.300 -0.060 0.000 1.095 367 M CA 0.916 56.187 55.300 -0.049 0.000 1.125 367 M CB -0.348 32.221 32.600 -0.051 0.000 1.389 367 M HN -0.114 nan 8.290 nan 0.000 0.459 368 K N 1.428 121.794 120.400 -0.056 0.000 2.009 368 K HA -0.112 4.213 4.320 0.007 0.000 0.210 368 K C -1.026 175.534 176.600 -0.067 0.000 1.049 368 K CA 1.697 57.945 56.287 -0.065 0.000 0.929 368 K CB -1.392 31.076 32.500 -0.054 0.000 0.714 368 K HN 0.103 nan 8.250 nan 0.000 0.440 369 P HA -0.089 nan 4.420 nan 0.000 0.218 369 P C 1.030 178.298 177.300 -0.054 0.000 1.149 369 P CA 1.253 64.328 63.100 -0.043 0.000 0.817 369 P CB 0.034 31.716 31.700 -0.029 0.000 0.785 370 I N -0.950 119.583 120.570 -0.062 0.000 2.286 370 I HA -0.214 3.960 4.170 0.007 0.000 0.245 370 I C 2.436 178.490 176.117 -0.105 0.000 1.104 370 I CA 1.350 62.605 61.300 -0.074 0.000 1.397 370 I CB -0.589 37.369 38.000 -0.070 0.000 1.072 370 I HN -0.066 nan 8.210 nan 0.000 0.417 371 Q N 0.521 120.252 119.800 -0.115 0.000 2.119 371 Q HA -0.209 4.136 4.340 0.007 0.000 0.201 371 Q C 1.712 177.595 176.000 -0.195 0.000 0.972 371 Q CA 1.430 57.143 55.803 -0.150 0.000 0.847 371 Q CB -0.062 28.592 28.738 -0.141 0.000 0.903 371 Q HN 0.438 nan 8.270 nan 0.000 0.433 372 D N 0.702 120.989 120.400 -0.188 0.000 2.123 372 D HA -0.155 4.490 4.640 0.007 0.000 0.196 372 D C 1.338 177.460 176.300 -0.297 0.000 0.992 372 D CA 1.125 54.954 54.000 -0.284 0.000 0.833 372 D CB -0.210 40.501 40.800 -0.149 0.000 0.954 372 D HN 0.183 nan 8.370 nan 0.000 0.455 373 D N 0.252 120.580 120.400 -0.119 0.000 2.084 373 D HA -0.080 4.564 4.640 0.007 0.000 0.194 373 D C 2.359 178.618 176.300 -0.068 0.000 0.990 373 D CA 0.423 54.403 54.000 -0.034 0.000 0.826 373 D CB -0.343 40.442 40.800 -0.026 0.000 0.971 373 D HN 0.236 nan 8.370 nan 0.000 0.453 374 I N 0.709 121.199 120.570 -0.134 0.000 2.127 374 I HA -0.292 3.882 4.170 0.007 0.000 0.241 374 I C 2.638 178.682 176.117 -0.121 0.000 1.075 374 I CA 1.024 62.221 61.300 -0.171 0.000 1.334 374 I CB -0.215 37.624 38.000 -0.269 0.000 1.040 374 I HN -0.036 nan 8.210 nan 0.000 0.405 375 R N 0.592 120.984 120.500 -0.180 0.000 2.143 375 R HA -0.273 4.071 4.340 0.007 0.000 0.239 375 R C 2.326 178.620 176.300 -0.011 0.000 1.126 375 R CA 2.495 58.485 56.100 -0.184 0.000 0.927 375 R CB -0.591 29.491 30.300 -0.364 0.000 0.860 375 R HN 0.471 nan 8.270 nan 0.000 0.433 376 H N -0.784 118.326 119.070 0.067 0.000 2.357 376 H HA -0.004 4.556 4.556 0.007 0.000 0.301 376 H C 2.114 177.555 175.328 0.188 0.000 1.082 376 H CA 0.904 57.044 56.048 0.153 0.000 1.342 376 H CB -0.049 29.773 29.762 0.099 0.000 1.389 376 H HN 0.490 nan 8.280 nan 0.000 0.511 377 A N 0.933 123.883 122.820 0.217 0.000 1.865 377 A HA -0.296 4.028 4.320 0.007 0.000 0.217 377 A C 2.230 179.941 177.584 0.212 0.000 1.191 377 A CA 2.033 54.165 52.037 0.159 0.000 0.623 377 A CB -0.670 18.363 19.000 0.054 0.000 0.826 377 A HN 0.504 nan 8.150 nan 0.000 0.444 378 Q N -1.539 118.387 119.800 0.211 0.000 2.172 378 Q HA -0.150 4.194 4.340 0.007 0.000 0.200 378 Q C 1.963 178.244 176.000 0.468 0.000 0.964 378 Q CA 1.212 57.212 55.803 0.329 0.000 0.855 378 Q CB -0.315 28.573 28.738 0.250 0.000 0.918 378 Q HN 0.840 nan 8.270 nan 0.000 0.444 379 W N 1.491 122.910 121.300 0.199 0.000 2.332 379 W HA -0.260 4.406 4.660 0.009 0.000 0.321 379 W C 1.575 178.189 176.519 0.157 0.000 1.219 379 W CA 1.733 59.174 57.345 0.160 0.000 1.277 379 W CB -0.158 29.382 29.460 0.133 0.000 1.161 379 W HN 0.149 nan 8.180 nan 0.000 0.476 380 R N -0.726 119.788 120.500 0.024 0.000 2.091 380 R HA -0.241 4.104 4.340 0.007 0.000 0.238 380 R C 2.063 178.317 176.300 -0.076 0.000 1.136 380 R CA 2.384 58.417 56.100 -0.111 0.000 0.959 380 R CB -1.302 29.041 30.300 0.072 0.000 0.856 380 R HN 0.430 nan 8.270 nan 0.000 0.437 381 W N 2.204 123.447 121.300 -0.096 0.000 2.378 381 W HA -0.158 4.506 4.660 0.007 0.000 0.313 381 W C 1.680 178.136 176.519 -0.106 0.000 1.197 381 W CA 1.408 58.707 57.345 -0.077 0.000 1.304 381 W CB -0.434 29.004 29.460 -0.037 0.000 1.148 381 W HN -0.041 nan 8.180 nan 0.000 0.494 382 D N 0.697 120.826 120.400 -0.452 0.000 2.106 382 D HA -0.244 4.400 4.640 0.007 0.000 0.191 382 D C 2.135 178.008 176.300 -0.711 0.000 0.997 382 D CA 1.948 55.417 54.000 -0.884 0.000 0.834 382 D CB -0.607 40.058 40.800 -0.225 0.000 0.956 382 D HN 0.244 nan 8.370 nan 0.000 0.448 383 L N 0.226 121.022 121.223 -0.712 0.000 2.201 383 L HA -0.008 4.336 4.340 0.007 0.000 0.212 383 L C 2.160 178.779 176.870 -0.418 0.000 1.105 383 L CA 1.615 56.057 54.840 -0.662 0.000 0.775 383 L CB -0.543 40.956 42.059 -0.934 0.000 0.913 383 L HN 0.030 nan 8.230 nan 0.000 0.440 384 A N -0.122 122.462 122.820 -0.393 0.000 1.898 384 A HA -0.109 4.215 4.320 0.007 0.000 0.216 384 A C 1.849 179.286 177.584 -0.245 0.000 1.181 384 A CA 2.023 53.910 52.037 -0.251 0.000 0.620 384 A CB -0.625 18.269 19.000 -0.176 0.000 0.819 384 A HN 0.557 nan 8.150 nan 0.000 0.442 385 I N -4.315 116.013 120.570 -0.402 0.000 4.227 385 I HA 0.510 4.684 4.170 0.007 0.000 0.334 385 I C 1.777 177.700 176.117 -0.324 0.000 1.341 385 I CA 0.121 61.230 61.300 -0.319 0.000 1.123 385 I CB -0.351 37.462 38.000 -0.312 0.000 1.097 385 I HN 0.031 nan 8.210 nan 0.000 0.399 386 A N 0.428 123.028 122.820 -0.366 0.000 2.019 386 A HA -0.008 4.317 4.320 0.007 0.000 0.219 386 A C 1.654 179.153 177.584 -0.141 0.000 1.164 386 A CA 1.197 53.078 52.037 -0.259 0.000 0.644 386 A CB -0.669 18.156 19.000 -0.291 0.000 0.805 386 A HN 0.437 nan 8.150 nan 0.000 0.449 387 S N -1.090 114.563 115.700 -0.078 0.000 2.489 387 S HA 0.313 4.787 4.470 0.007 0.000 0.277 387 S C 0.612 175.216 174.600 0.008 0.000 1.230 387 S CA -0.434 57.806 58.200 0.066 0.000 1.053 387 S CB 0.103 63.391 63.200 0.148 0.000 0.955 387 S HN 0.533 nan 8.310 nan 0.000 0.488 388 H N 3.069 122.247 119.070 0.180 0.000 2.547 388 H HA 0.170 4.730 4.556 0.007 0.000 0.272 388 H C 1.864 177.264 175.328 0.119 0.000 0.989 388 H CA 1.060 57.207 56.048 0.166 0.000 1.214 388 H CB 0.298 30.158 29.762 0.163 0.000 1.389 388 H HN 0.681 nan 8.280 nan 0.000 0.577 389 G N -0.497 108.347 108.800 0.073 0.000 3.434 389 G HA2 0.001 3.965 3.960 0.007 0.000 0.258 389 G HA3 0.001 3.965 3.960 0.007 0.000 0.258 389 G C 1.276 175.856 174.900 -0.534 0.000 1.128 389 G CA -0.148 44.723 45.100 -0.382 0.000 0.792 389 G HN 0.282 nan 8.290 nan 0.000 0.539 390 I N 1.554 122.045 120.570 -0.132 0.000 2.264 390 I HA -0.219 3.955 4.170 0.007 0.000 0.248 390 I C 2.572 178.645 176.117 -0.074 0.000 1.111 390 I CA 1.969 63.250 61.300 -0.032 0.000 1.382 390 I CB -0.101 37.919 38.000 0.032 0.000 1.060 390 I HN 0.517 nan 8.210 nan 0.000 0.418 391 H N -1.664 117.402 119.070 -0.008 0.000 2.491 391 H HA -0.095 4.466 4.556 0.007 0.000 0.290 391 H C 1.857 177.194 175.328 0.015 0.000 1.050 391 H CA 1.631 57.687 56.048 0.013 0.000 1.309 391 H CB -0.615 29.159 29.762 0.021 0.000 1.392 391 H HN 0.447 nan 8.280 nan 0.000 0.554 392 M N 0.109 119.370 119.600 -0.567 0.000 2.556 392 M HA 0.119 4.603 4.480 0.007 0.000 0.264 392 M C 1.468 177.721 176.300 -0.078 0.000 1.163 392 M CA 1.443 56.565 55.300 -0.297 0.000 1.186 392 M CB -0.080 32.245 32.600 -0.459 0.000 1.321 392 M HN 0.331 nan 8.290 nan 0.000 0.485 393 H N -0.246 118.801 119.070 -0.038 0.000 2.428 393 H HA 0.409 4.969 4.556 0.007 0.000 0.296 393 H C 0.162 175.540 175.328 0.083 0.000 1.062 393 H CA 0.541 56.636 56.048 0.079 0.000 1.350 393 H CB 0.202 30.031 29.762 0.112 0.000 1.403 393 H HN 0.454 nan 8.280 nan 0.000 0.533 394 A N 0.130 123.039 122.820 0.148 0.000 3.330 394 A HA 0.159 4.483 4.320 0.007 0.000 0.256 394 A C -2.084 175.532 177.584 0.054 0.000 1.185 394 A CA -0.827 51.259 52.037 0.082 0.000 0.940 394 A CB 0.306 19.340 19.000 0.057 0.000 1.397 394 A HN -0.007 nan 8.150 nan 0.000 0.678 395 P HA -0.244 nan 4.420 nan 0.000 0.216 395 P C 1.427 178.751 177.300 0.041 0.000 1.153 395 P CA 1.938 65.075 63.100 0.062 0.000 0.858 395 P CB 0.187 31.933 31.700 0.076 0.000 0.789 396 E N 1.083 121.299 120.200 0.026 0.000 2.077 396 E HA -0.238 4.117 4.350 0.007 0.000 0.193 396 E C 1.978 178.582 176.600 0.007 0.000 0.989 396 E CA 1.524 57.932 56.400 0.013 0.000 0.800 396 E CB -0.875 28.826 29.700 0.002 0.000 0.746 396 E HN 0.194 nan 8.360 nan 0.000 0.452 397 E N 1.239 121.440 120.200 0.002 0.000 2.047 397 E HA -0.058 4.296 4.350 0.007 0.000 0.191 397 E C 2.207 178.804 176.600 -0.006 0.000 0.987 397 E CA 1.769 58.164 56.400 -0.008 0.000 0.799 397 E CB -0.867 28.823 29.700 -0.017 0.000 0.752 397 E HN 0.353 nan 8.360 nan 0.000 0.449 398 G N 1.045 109.847 108.800 0.003 0.000 2.476 398 G HA2 -0.284 3.681 3.960 0.007 0.000 0.218 398 G HA3 -0.284 3.681 3.960 0.007 0.000 0.218 398 G C 1.615 176.520 174.900 0.007 0.000 1.164 398 G CA 1.239 46.338 45.100 -0.002 0.000 0.768 398 G HN 0.313 nan 8.290 nan 0.000 0.560 399 L N -0.256 120.979 121.223 0.021 0.000 2.017 399 L HA -0.064 4.281 4.340 0.007 0.000 0.208 399 L C 2.946 179.827 176.870 0.019 0.000 1.073 399 L CA 1.491 56.347 54.840 0.025 0.000 0.745 399 L CB -0.440 41.635 42.059 0.027 0.000 0.894 399 L HN 0.197 nan 8.230 nan 0.000 0.432 400 R N 0.360 120.866 120.500 0.011 0.000 2.083 400 R HA -0.205 4.139 4.340 0.007 0.000 0.237 400 R C 2.362 178.668 176.300 0.010 0.000 1.137 400 R CA 1.835 57.940 56.100 0.008 0.000 0.951 400 R CB -0.219 30.081 30.300 0.000 0.000 0.851 400 R HN 0.278 nan 8.270 nan 0.000 0.434 401 M N 0.488 120.088 119.600 -0.001 0.000 2.108 401 M HA -0.213 4.272 4.480 0.007 0.000 0.261 401 M C 2.343 178.655 176.300 0.020 0.000 1.066 401 M CA 1.657 56.953 55.300 -0.007 0.000 1.107 401 M CB -0.338 32.233 32.600 -0.049 0.000 1.356 401 M HN 0.210 nan 8.290 nan 0.000 0.406 402 L N -0.259 120.983 121.223 0.032 0.000 2.083 402 L HA -0.144 4.201 4.340 0.007 0.000 0.209 402 L C 2.736 179.644 176.870 0.065 0.000 1.083 402 L CA 1.344 56.228 54.840 0.073 0.000 0.752 402 L CB -1.224 40.884 42.059 0.082 0.000 0.899 402 L HN 0.432 nan 8.230 nan 0.000 0.433 403 G N -0.387 108.438 108.800 0.043 0.000 2.440 403 G HA2 -0.313 3.652 3.960 0.007 0.000 0.218 403 G HA3 -0.313 3.652 3.960 0.007 0.000 0.218 403 G C 1.684 176.606 174.900 0.037 0.000 1.154 403 G CA 1.395 46.516 45.100 0.035 0.000 0.767 403 G HN 0.463 nan 8.290 nan 0.000 0.552 404 T N -1.061 113.516 114.554 0.038 0.000 2.951 404 T HA 0.307 4.661 4.350 0.007 0.000 0.268 404 T C 2.524 177.260 174.700 0.060 0.000 1.073 404 T CA 1.519 63.644 62.100 0.041 0.000 1.134 404 T CB -0.208 68.683 68.868 0.037 0.000 0.884 404 T HN 0.329 nan 8.240 nan 0.000 0.479 405 A N 1.889 124.754 122.820 0.075 0.000 1.858 405 A HA 0.040 4.364 4.320 0.007 0.000 0.216 405 A C 2.406 180.032 177.584 0.071 0.000 1.190 405 A CA 2.059 54.157 52.037 0.102 0.000 0.617 405 A CB -0.971 18.119 19.000 0.150 0.000 0.827 405 A HN 0.478 nan 8.150 nan 0.000 0.443 406 M N 0.324 119.958 119.600 0.056 0.000 2.106 406 M HA -0.216 4.268 4.480 0.007 0.000 0.259 406 M C 1.617 177.931 176.300 0.023 0.000 1.068 406 M CA 2.534 57.853 55.300 0.032 0.000 1.100 406 M CB -0.653 31.964 32.600 0.029 0.000 1.351 406 M HN 0.555 nan 8.290 nan 0.000 0.404 407 D N -0.580 119.838 120.400 0.029 0.000 2.104 407 D HA -0.195 4.449 4.640 0.007 0.000 0.194 407 D C 1.746 178.061 176.300 0.026 0.000 0.994 407 D CA 1.468 55.481 54.000 0.023 0.000 0.830 407 D CB 0.044 40.859 40.800 0.024 0.000 0.959 407 D HN 0.179 nan 8.370 nan 0.000 0.452 408 K N 0.237 120.663 120.400 0.043 0.000 2.097 408 K HA 0.012 4.337 4.320 0.007 0.000 0.205 408 K C 2.113 178.725 176.600 0.019 0.000 1.050 408 K CA 1.055 57.373 56.287 0.051 0.000 0.938 408 K CB -0.745 31.816 32.500 0.102 0.000 0.718 408 K HN 0.255 nan 8.250 nan 0.000 0.442 409 A N 1.334 124.158 122.820 0.006 0.000 1.972 409 A HA -0.073 4.251 4.320 0.007 0.000 0.219 409 A C 2.384 179.952 177.584 -0.027 0.000 1.169 409 A CA 1.940 53.961 52.037 -0.027 0.000 0.635 409 A CB -0.501 18.477 19.000 -0.036 0.000 0.810 409 A HN 0.287 nan 8.150 nan 0.000 0.446 410 A N 0.023 122.835 122.820 -0.013 0.000 1.902 410 A HA -0.165 4.159 4.320 0.007 0.000 0.217 410 A C 1.791 179.364 177.584 -0.018 0.000 1.181 410 A CA 1.868 53.895 52.037 -0.016 0.000 0.623 410 A CB -0.546 18.449 19.000 -0.009 0.000 0.818 410 A HN 0.429 nan 8.150 nan 0.000 0.443 411 D N 0.016 120.410 120.400 -0.010 0.000 2.144 411 D HA -0.023 4.621 4.640 0.007 0.000 0.199 411 D C 2.253 178.540 176.300 -0.022 0.000 0.984 411 D CA 1.430 55.424 54.000 -0.010 0.000 0.834 411 D CB -0.408 40.394 40.800 0.004 0.000 0.955 411 D HN 0.403 nan 8.370 nan 0.000 0.465 412 A N 1.102 123.903 122.820 -0.031 0.000 1.865 412 A HA -0.201 4.124 4.320 0.007 0.000 0.217 412 A C 2.156 179.709 177.584 -0.052 0.000 1.191 412 A CA 1.402 53.408 52.037 -0.052 0.000 0.623 412 A CB -0.453 18.499 19.000 -0.079 0.000 0.826 412 A HN 0.144 nan 8.150 nan 0.000 0.444 413 R N -1.074 119.396 120.500 -0.049 0.000 2.148 413 R HA -0.048 4.297 4.340 0.007 0.000 0.227 413 R C 2.089 178.363 176.300 -0.044 0.000 1.103 413 R CA 1.580 57.652 56.100 -0.046 0.000 0.983 413 R CB -0.564 29.709 30.300 -0.045 0.000 0.874 413 R HN 0.537 nan 8.270 nan 0.000 0.451 414 T N 1.011 115.542 114.554 -0.038 0.000 2.851 414 T HA -0.040 4.314 4.350 0.007 0.000 0.262 414 T C 1.645 176.326 174.700 -0.033 0.000 1.043 414 T CA 0.884 62.964 62.100 -0.034 0.000 1.140 414 T CB 0.042 68.894 68.868 -0.027 0.000 0.872 414 T HN 0.203 nan 8.240 nan 0.000 0.446 415 K N 0.775 121.156 120.400 -0.032 0.000 2.063 415 K HA -0.021 4.304 4.320 0.007 0.000 0.208 415 K C 2.217 178.795 176.600 -0.037 0.000 1.048 415 K CA 1.077 57.345 56.287 -0.032 0.000 0.928 415 K CB -0.389 32.092 32.500 -0.033 0.000 0.713 415 K HN 0.258 nan 8.250 nan 0.000 0.442 416 L N 0.289 121.487 121.223 -0.042 0.000 2.017 416 L HA -0.226 4.118 4.340 0.007 0.000 0.208 416 L C 2.549 179.392 176.870 -0.045 0.000 1.073 416 L CA 1.293 56.107 54.840 -0.043 0.000 0.745 416 L CB -0.506 41.526 42.059 -0.043 0.000 0.894 416 L HN 0.233 nan 8.230 nan 0.000 0.432 417 A N -0.087 122.704 122.820 -0.047 0.000 1.908 417 A HA -0.230 4.095 4.320 0.007 0.000 0.218 417 A C 2.355 179.911 177.584 -0.046 0.000 1.181 417 A CA 1.664 53.670 52.037 -0.053 0.000 0.627 417 A CB -0.508 18.461 19.000 -0.052 0.000 0.818 417 A HN 0.342 nan 8.150 nan 0.000 0.445 418 R N -0.883 119.595 120.500 -0.038 0.000 2.075 418 R HA 0.004 4.348 4.340 0.007 0.000 0.232 418 R C 2.207 178.489 176.300 -0.031 0.000 1.126 418 R CA 1.206 57.287 56.100 -0.031 0.000 0.963 418 R CB -0.495 29.789 30.300 -0.026 0.000 0.858 418 R HN 0.552 nan 8.270 nan 0.000 0.435 419 L N 1.033 122.237 121.223 -0.033 0.000 2.017 419 L HA -0.178 4.167 4.340 0.007 0.000 0.208 419 L C 2.179 179.029 176.870 -0.033 0.000 1.073 419 L CA 1.445 56.267 54.840 -0.031 0.000 0.745 419 L CB -0.239 41.800 42.059 -0.032 0.000 0.894 419 L HN 0.250 nan 8.230 nan 0.000 0.432 420 L N -0.135 121.062 121.223 -0.042 0.000 2.079 420 L HA -0.238 4.106 4.340 0.007 0.000 0.210 420 L C 2.827 179.669 176.870 -0.047 0.000 1.081 420 L CA 1.325 56.134 54.840 -0.051 0.000 0.752 420 L CB -0.689 41.322 42.059 -0.079 0.000 0.896 420 L HN 0.333 nan 8.230 nan 0.000 0.433 421 A N -0.124 122.671 122.820 -0.043 0.000 1.933 421 A HA -0.231 4.093 4.320 0.007 0.000 0.218 421 A C 2.353 179.924 177.584 -0.021 0.000 1.175 421 A CA 2.164 54.182 52.037 -0.032 0.000 0.628 421 A CB -1.060 17.923 19.000 -0.028 0.000 0.814 421 A HN 0.530 nan 8.150 nan 0.000 0.444 422 T N -3.044 111.498 114.554 -0.020 0.000 3.155 422 T HA 0.012 4.366 4.350 0.007 0.000 0.264 422 T C 1.053 175.746 174.700 -0.012 0.000 1.160 422 T CA 1.210 63.301 62.100 -0.015 0.000 1.075 422 T CB -0.103 68.756 68.868 -0.015 0.000 0.921 422 T HN 0.314 nan 8.240 nan 0.000 0.533 423 K N 0.399 120.790 120.400 -0.014 0.000 2.387 423 K HA 0.394 4.718 4.320 0.007 0.000 0.203 423 K C 1.483 178.082 176.600 -0.002 0.000 1.030 423 K CA 0.398 56.680 56.287 -0.008 0.000 1.099 423 K CB 0.498 32.991 32.500 -0.011 0.000 0.863 423 K HN 0.481 nan 8.250 nan 0.000 0.529 424 G N 1.771 110.569 108.800 -0.003 0.000 2.157 424 G HA2 -0.240 3.725 3.960 0.007 0.000 0.248 424 G HA3 -0.240 3.725 3.960 0.007 0.000 0.248 424 G C 0.067 174.977 174.900 0.016 0.000 0.979 424 G CA -0.170 44.935 45.100 0.009 0.000 0.650 424 G HN 0.285 nan 8.290 nan 0.000 0.529 425 I N 1.870 122.432 120.570 -0.013 0.000 2.312 425 I HA 0.457 4.631 4.170 0.007 0.000 0.290 425 I C 1.263 177.321 176.117 -0.098 0.000 1.008 425 I CA 0.275 61.544 61.300 -0.053 0.000 1.226 425 I CB 1.696 39.621 38.000 -0.125 0.000 1.371 425 I HN 0.212 nan 8.210 nan 0.000 0.468 426 T N 0.828 115.349 114.554 -0.055 0.000 3.111 426 T HA 0.157 4.511 4.350 0.007 0.000 0.284 426 T C 0.365 175.052 174.700 -0.022 0.000 0.983 426 T CA -0.313 61.763 62.100 -0.041 0.000 0.900 426 T CB -0.251 68.621 68.868 0.006 0.000 1.132 426 T HN 0.602 nan 8.240 nan 0.000 0.531 427 H N -0.141 118.923 119.070 -0.011 0.000 2.544 427 H HA 0.581 5.142 4.556 0.007 0.000 0.342 427 H C -0.446 174.872 175.328 -0.017 0.000 1.185 427 H CA -0.672 55.367 56.048 -0.014 0.000 1.264 427 H CB 1.294 31.049 29.762 -0.011 0.000 1.607 427 H HN 0.289 nan 8.280 nan 0.000 0.550 428 E N 1.064 121.302 120.200 0.063 0.000 2.413 428 E HA 0.041 4.396 4.350 0.007 0.000 0.263 428 E C -0.124 176.510 176.600 0.057 0.000 1.015 428 E CA -0.599 55.802 56.400 0.002 0.000 0.916 428 E CB 0.470 30.171 29.700 0.003 0.000 0.947 428 E HN 0.338 nan 8.360 nan 0.000 0.440 429 I N 4.929 125.498 120.570 -0.002 0.000 2.379 429 I HA 0.026 4.200 4.170 0.007 0.000 0.290 429 I C 0.482 176.648 176.117 0.081 0.000 1.063 429 I CA -0.080 61.250 61.300 0.050 0.000 1.351 429 I CB 0.477 38.504 38.000 0.044 0.000 1.410 429 I HN 0.544 nan 8.210 nan 0.000 0.505 430 Q N 4.897 124.746 119.800 0.082 0.000 2.392 430 Q HA 0.338 4.682 4.340 0.007 0.000 0.262 430 Q C -0.203 175.758 176.000 -0.066 0.000 1.003 430 Q CA -0.083 55.733 55.803 0.022 0.000 0.888 430 Q CB 1.801 30.546 28.738 0.011 0.000 1.260 430 Q HN 0.360 nan 8.270 nan 0.000 0.435 431 I N 3.697 124.177 120.570 -0.150 0.000 2.493 431 I HA 0.332 4.506 4.170 0.007 0.000 0.298 431 I C -1.820 174.066 176.117 -0.386 0.000 0.998 431 I CA -2.262 58.786 61.300 -0.420 0.000 1.137 431 I CB 1.003 38.763 38.000 -0.399 0.000 1.310 431 I HN 0.396 nan 8.210 nan 0.000 0.445 432 P HA 0.080 nan 4.420 nan 0.000 0.271 432 P C -0.622 176.557 177.300 -0.202 0.000 1.244 432 P CA -0.353 62.587 63.100 -0.267 0.000 0.793 432 P CB 0.374 31.953 31.700 -0.201 0.000 0.984 433 D N 0.667 121.002 120.400 -0.109 0.000 2.412 433 D HA 0.035 4.680 4.640 0.007 0.000 0.257 433 D C 0.287 176.552 176.300 -0.059 0.000 1.217 433 D CA 0.151 54.107 54.000 -0.074 0.000 0.897 433 D CB -0.365 40.410 40.800 -0.042 0.000 1.132 433 D HN 0.337 nan 8.370 nan 0.000 0.493 434 I N 0.662 121.195 120.570 -0.062 0.000 3.658 434 I HA 0.194 4.368 4.170 0.007 0.000 0.328 434 I C 0.883 176.987 176.117 -0.022 0.000 1.567 434 I CA -0.487 60.794 61.300 -0.033 0.000 1.078 434 I CB 0.303 38.282 38.000 -0.035 0.000 1.267 434 I HN 0.161 nan 8.210 nan 0.000 0.495 435 S N -0.124 115.563 115.700 -0.021 0.000 2.607 435 S HA 0.090 4.564 4.470 0.007 0.000 0.224 435 S C 0.956 175.556 174.600 -0.001 0.000 0.969 435 S CA 0.549 58.741 58.200 -0.014 0.000 0.927 435 S CB -0.835 62.356 63.200 -0.016 0.000 0.772 435 S HN 0.690 nan 8.310 nan 0.000 0.533 436 T N -2.058 112.499 114.554 0.005 0.000 2.896 436 T HA 0.478 4.832 4.350 0.007 0.000 0.297 436 T C 0.374 175.089 174.700 0.026 0.000 1.108 436 T CA -0.928 61.181 62.100 0.016 0.000 1.004 436 T CB 2.125 71.002 68.868 0.014 0.000 1.159 436 T HN 0.011 nan 8.240 nan 0.000 0.499 437 K N 0.593 121.015 120.400 0.036 0.000 2.044 437 K HA -0.232 4.092 4.320 0.007 0.000 0.210 437 K C 1.496 178.123 176.600 0.044 0.000 1.049 437 K CA 2.261 58.578 56.287 0.050 0.000 0.927 437 K CB -0.278 32.258 32.500 0.060 0.000 0.713 437 K HN 0.658 nan 8.250 nan 0.000 0.443 438 E N 0.903 121.123 120.200 0.034 0.000 2.110 438 E HA -0.130 4.224 4.350 0.007 0.000 0.193 438 E C 1.928 178.545 176.600 0.028 0.000 0.988 438 E CA 1.481 57.899 56.400 0.030 0.000 0.804 438 E CB -0.001 29.712 29.700 0.023 0.000 0.745 438 E HN 0.384 nan 8.360 nan 0.000 0.458 439 K N 0.444 120.858 120.400 0.023 0.000 2.057 439 K HA -0.003 4.321 4.320 0.007 0.000 0.206 439 K C 2.234 178.853 176.600 0.031 0.000 1.050 439 K CA 1.152 57.451 56.287 0.020 0.000 0.935 439 K CB -0.206 32.299 32.500 0.008 0.000 0.715 439 K HN 0.126 nan 8.250 nan 0.000 0.439 440 A N 1.848 124.690 122.820 0.037 0.000 1.877 440 A HA -0.221 4.103 4.320 0.007 0.000 0.216 440 A C 2.125 179.750 177.584 0.067 0.000 1.186 440 A CA 1.339 53.410 52.037 0.056 0.000 0.620 440 A CB -0.516 18.516 19.000 0.053 0.000 0.822 440 A HN 0.298 nan 8.150 nan 0.000 0.443 441 Q N -1.120 118.715 119.800 0.058 0.000 2.135 441 Q HA -0.223 4.122 4.340 0.007 0.000 0.204 441 Q C 2.326 178.355 176.000 0.049 0.000 0.981 441 Q CA 1.515 57.351 55.803 0.055 0.000 0.856 441 Q CB -0.152 28.615 28.738 0.049 0.000 0.902 441 Q HN 0.707 nan 8.270 nan 0.000 0.425 442 Q N -0.133 119.693 119.800 0.044 0.000 2.172 442 Q HA -0.074 4.270 4.340 0.007 0.000 0.200 442 Q C 1.835 177.865 176.000 0.051 0.000 0.964 442 Q CA 1.190 57.016 55.803 0.039 0.000 0.855 442 Q CB 0.058 28.814 28.738 0.030 0.000 0.918 442 Q HN 0.367 nan 8.270 nan 0.000 0.444 443 A N 1.118 123.977 122.820 0.066 0.000 2.014 443 A HA -0.077 4.247 4.320 0.007 0.000 0.218 443 A C 1.850 179.504 177.584 0.118 0.000 1.163 443 A CA 1.037 53.131 52.037 0.095 0.000 0.652 443 A CB -0.530 18.539 19.000 0.115 0.000 0.808 443 A HN 0.537 nan 8.150 nan 0.000 0.449 444 I N -4.541 116.087 120.570 0.095 0.000 3.812 444 I HA 0.466 4.641 4.170 0.007 0.000 0.320 444 I C 0.993 177.140 176.117 0.050 0.000 1.276 444 I CA 0.524 61.866 61.300 0.069 0.000 1.164 444 I CB -0.216 37.815 38.000 0.050 0.000 1.009 444 I HN 0.311 nan 8.210 nan 0.000 0.431 445 G N 2.271 111.101 108.800 0.049 0.000 2.182 445 G HA2 -0.216 3.748 3.960 0.007 0.000 0.248 445 G HA3 -0.216 3.748 3.960 0.007 0.000 0.248 445 G C -0.195 174.722 174.900 0.029 0.000 1.042 445 G CA -0.018 45.104 45.100 0.038 0.000 0.775 445 G HN 0.422 nan 8.290 nan 0.000 0.501 446 L N 0.308 121.548 121.223 0.029 0.000 2.326 446 L HA 0.379 4.723 4.340 0.007 0.000 0.278 446 L C 0.689 177.569 176.870 0.018 0.000 1.092 446 L CA -0.927 53.925 54.840 0.020 0.000 0.810 446 L CB 1.129 43.201 42.059 0.021 0.000 1.153 446 L HN 0.166 nan 8.230 nan 0.000 0.439 447 N N 3.659 122.366 118.700 0.012 0.000 2.719 447 N HA 0.087 4.832 4.740 0.007 0.000 0.243 447 N C 0.623 176.137 175.510 0.008 0.000 1.104 447 N CA -0.308 52.749 53.050 0.011 0.000 0.981 447 N CB 0.872 39.364 38.487 0.009 0.000 1.290 447 N HN 0.610 nan 8.380 nan 0.000 0.513 448 M N 0.949 120.556 119.600 0.011 0.000 2.254 448 M HA -0.066 4.418 4.480 0.007 0.000 0.265 448 M C 1.728 178.033 176.300 0.008 0.000 1.066 448 M CA 0.949 56.254 55.300 0.009 0.000 1.123 448 M CB -0.627 31.982 32.600 0.015 0.000 1.388 448 M HN 0.579 nan 8.290 nan 0.000 0.425 449 E N 0.241 120.447 120.200 0.010 0.000 2.047 449 E HA -0.246 4.108 4.350 0.007 0.000 0.191 449 E C 2.044 178.650 176.600 0.010 0.000 0.987 449 E CA 1.262 57.668 56.400 0.010 0.000 0.799 449 E CB 0.043 29.750 29.700 0.011 0.000 0.752 449 E HN 0.563 nan 8.360 nan 0.000 0.449 450 Q N 0.628 120.434 119.800 0.009 0.000 2.002 450 Q HA -0.206 4.139 4.340 0.007 0.000 0.204 450 Q C 2.252 178.255 176.000 0.005 0.000 0.988 450 Q CA 2.213 58.021 55.803 0.008 0.000 0.843 450 Q CB -0.220 28.522 28.738 0.007 0.000 0.908 450 Q HN 0.360 nan 8.270 nan 0.000 0.420 451 I N 0.442 121.011 120.570 -0.001 0.000 2.151 451 I HA -0.346 3.828 4.170 0.007 0.000 0.243 451 I C 2.454 178.566 176.117 -0.007 0.000 1.080 451 I CA 1.611 62.904 61.300 -0.012 0.000 1.339 451 I CB -0.282 37.706 38.000 -0.020 0.000 1.039 451 I HN 0.214 nan 8.210 nan 0.000 0.409 452 K N 0.587 120.988 120.400 0.001 0.000 2.057 452 K HA -0.102 4.222 4.320 0.007 0.000 0.206 452 K C 2.297 178.910 176.600 0.021 0.000 1.050 452 K CA 1.305 57.598 56.287 0.010 0.000 0.935 452 K CB -0.242 32.265 32.500 0.011 0.000 0.715 452 K HN 0.316 nan 8.250 nan 0.000 0.439 453 A N 1.981 124.812 122.820 0.019 0.000 1.859 453 A HA -0.275 4.050 4.320 0.007 0.000 0.217 453 A C 1.920 179.526 177.584 0.036 0.000 1.198 453 A CA 1.948 53.999 52.037 0.025 0.000 0.629 453 A CB -0.696 18.316 19.000 0.020 0.000 0.830 453 A HN 0.353 nan 8.150 nan 0.000 0.446 454 E N -0.638 119.581 120.200 0.032 0.000 2.086 454 E HA -0.307 4.047 4.350 0.007 0.000 0.200 454 E C 2.090 178.736 176.600 0.075 0.000 1.012 454 E CA 1.712 58.138 56.400 0.044 0.000 0.812 454 E CB -0.211 29.502 29.700 0.021 0.000 0.743 454 E HN 0.535 nan 8.360 nan 0.000 0.453 455 K N 0.912 121.345 120.400 0.055 0.000 2.097 455 K HA -0.164 4.160 4.320 0.007 0.000 0.206 455 K C 2.200 178.892 176.600 0.153 0.000 1.049 455 K CA 1.229 57.571 56.287 0.092 0.000 0.933 455 K CB 0.030 32.551 32.500 0.035 0.000 0.717 455 K HN 0.004 nan 8.250 nan 0.000 0.442 456 Q N 0.674 120.529 119.800 0.091 0.000 2.002 456 Q HA -0.202 4.142 4.340 0.007 0.000 0.204 456 Q C 1.913 177.954 176.000 0.068 0.000 0.988 456 Q CA 2.061 57.906 55.803 0.071 0.000 0.843 456 Q CB -0.717 28.046 28.738 0.042 0.000 0.908 456 Q HN 0.486 nan 8.270 nan 0.000 0.420 457 D N -0.090 120.352 120.400 0.070 0.000 2.123 457 D HA -0.178 4.467 4.640 0.007 0.000 0.196 457 D C 1.725 178.055 176.300 0.050 0.000 0.992 457 D CA 0.885 54.913 54.000 0.048 0.000 0.833 457 D CB -0.314 40.517 40.800 0.053 0.000 0.954 457 D HN 0.210 nan 8.370 nan 0.000 0.455 458 F N 0.674 120.606 119.950 -0.031 0.000 2.171 458 F HA -0.087 4.444 4.527 0.007 0.000 0.300 458 F C 1.957 177.703 175.800 -0.089 0.000 1.090 458 F CA 1.263 59.230 58.000 -0.055 0.000 1.293 458 F CB -0.150 38.841 39.000 -0.016 0.000 1.013 458 F HN 0.009 nan 8.300 nan 0.000 0.486 459 I N 0.619 121.158 120.570 -0.052 0.000 2.202 459 I HA -0.274 3.900 4.170 0.007 0.000 0.242 459 I C 2.278 178.279 176.117 -0.193 0.000 1.091 459 I CA 1.046 62.258 61.300 -0.146 0.000 1.368 459 I CB -0.585 37.435 38.000 0.033 0.000 1.058 459 I HN 0.077 nan 8.210 nan 0.000 0.410 460 K N 0.501 120.833 120.400 -0.115 0.000 2.026 460 K HA -0.161 4.164 4.320 0.007 0.000 0.208 460 K C 1.905 178.411 176.600 -0.155 0.000 1.048 460 K CA 2.177 58.403 56.287 -0.102 0.000 0.929 460 K CB -0.978 31.488 32.500 -0.056 0.000 0.713 460 K HN 0.457 nan 8.250 nan 0.000 0.439 461 T N -2.476 111.960 114.554 -0.196 0.000 3.010 461 T HA 0.195 4.549 4.350 0.007 0.000 0.257 461 T C 1.668 176.184 174.700 -0.307 0.000 1.020 461 T CA -0.097 61.887 62.100 -0.194 0.000 0.938 461 T CB 0.257 69.055 68.868 -0.116 0.000 1.049 461 T HN -0.073 nan 8.240 nan 0.000 0.522 462 V N 0.769 120.354 119.914 -0.547 0.000 3.307 462 V HA 0.278 4.402 4.120 0.007 0.000 0.244 462 V C 2.382 177.861 176.094 -1.025 0.000 1.196 462 V CA -0.046 61.779 62.300 -0.791 0.000 1.132 462 V CB 0.015 31.212 31.823 -1.042 0.000 0.875 462 V HN 0.327 nan 8.190 nan 0.000 0.468 463 I N 0.965 120.997 120.570 -0.896 0.000 2.252 463 I HA -0.054 4.120 4.170 0.007 0.000 0.245 463 I C -0.040 175.898 176.117 -0.299 0.000 1.102 463 I CA 1.472 62.391 61.300 -0.636 0.000 1.385 463 I CB -2.380 35.401 38.000 -0.366 0.000 1.064 463 I HN 0.307 nan 8.210 nan 0.000 0.414 464 P HA -0.184 nan 4.420 nan 0.000 0.215 464 P C 1.817 179.066 177.300 -0.084 0.000 1.157 464 P CA 1.540 64.569 63.100 -0.118 0.000 0.874 464 P CB -0.049 31.584 31.700 -0.112 0.000 0.790 465 Q N -1.718 118.001 119.800 -0.136 0.000 2.014 465 Q HA -0.208 4.136 4.340 0.007 0.000 0.207 465 Q C 2.128 178.186 176.000 0.097 0.000 0.993 465 Q CA 1.569 57.346 55.803 -0.044 0.000 0.850 465 Q CB -0.623 28.072 28.738 -0.071 0.000 0.916 465 Q HN 0.275 nan 8.270 nan 0.000 0.417 466 W N 1.173 122.431 121.300 -0.071 0.000 2.325 466 W HA -0.173 4.491 4.660 0.008 0.000 0.299 466 W C 1.847 178.327 176.519 -0.065 0.000 1.215 466 W CA 1.069 58.370 57.345 -0.074 0.000 1.244 466 W CB -0.764 28.646 29.460 -0.084 0.000 1.140 466 W HN 0.341 nan 8.180 nan 0.000 0.523 467 E N -0.218 120.085 120.200 0.171 0.000 2.028 467 E HA -0.200 4.155 4.350 0.007 0.000 0.190 467 E C 1.967 178.599 176.600 0.053 0.000 0.984 467 E CA 1.287 57.743 56.400 0.093 0.000 0.800 467 E CB -0.418 29.318 29.700 0.059 0.000 0.758 467 E HN 0.300 nan 8.360 nan 0.000 0.448 468 E N 0.738 120.961 120.200 0.038 0.000 2.049 468 E HA -0.304 4.050 4.350 0.007 0.000 0.198 468 E C 2.197 178.811 176.600 0.023 0.000 1.007 468 E CA 1.406 57.820 56.400 0.022 0.000 0.809 468 E CB 0.066 29.773 29.700 0.012 0.000 0.749 468 E HN 0.002 nan 8.360 nan 0.000 0.450 469 Q N 0.282 120.105 119.800 0.039 0.000 2.124 469 Q HA -0.108 4.236 4.340 0.007 0.000 0.202 469 Q C 1.754 177.756 176.000 0.004 0.000 0.977 469 Q CA 1.882 57.701 55.803 0.027 0.000 0.850 469 Q CB -0.429 28.339 28.738 0.050 0.000 0.901 469 Q HN 0.351 nan 8.270 nan 0.000 0.429 470 A N 0.012 122.836 122.820 0.008 0.000 1.969 470 A HA -0.139 4.186 4.320 0.007 0.000 0.218 470 A C 2.073 179.649 177.584 -0.013 0.000 1.169 470 A CA 1.245 53.271 52.037 -0.019 0.000 0.635 470 A CB -0.352 18.637 19.000 -0.017 0.000 0.810 470 A HN 0.342 nan 8.150 nan 0.000 0.445 471 R N -0.157 120.343 120.500 0.000 0.000 2.066 471 R HA -0.082 4.262 4.340 0.007 0.000 0.232 471 R C 2.031 178.326 176.300 -0.008 0.000 1.131 471 R CA 1.359 57.458 56.100 -0.001 0.000 0.955 471 R CB -0.248 30.055 30.300 0.005 0.000 0.851 471 R HN 0.341 nan 8.270 nan 0.000 0.432 472 K N 0.618 121.014 120.400 -0.007 0.000 2.113 472 K HA -0.130 4.194 4.320 0.007 0.000 0.208 472 K C 1.350 177.940 176.600 -0.017 0.000 1.047 472 K CA 1.087 57.368 56.287 -0.010 0.000 0.928 472 K CB -0.337 32.159 32.500 -0.007 0.000 0.716 472 K HN 0.251 nan 8.250 nan 0.000 0.446 473 N N 0.008 118.694 118.700 -0.023 0.000 2.383 473 N HA -0.008 4.736 4.740 0.007 0.000 0.192 473 N C 0.704 176.194 175.510 -0.034 0.000 1.141 473 N CA 0.827 53.858 53.050 -0.031 0.000 0.851 473 N CB 0.728 39.190 38.487 -0.042 0.000 0.976 473 N HN 0.414 nan 8.380 nan 0.000 0.465 474 G N 0.867 109.650 108.800 -0.029 0.000 2.143 474 G HA2 -0.251 3.713 3.960 0.007 0.000 0.248 474 G HA3 -0.251 3.713 3.960 0.007 0.000 0.248 474 G C 0.815 175.696 174.900 -0.032 0.000 0.991 474 G CA 0.200 45.282 45.100 -0.030 0.000 0.689 474 G HN 0.354 nan 8.290 nan 0.000 0.522 475 L N -1.789 119.414 121.223 -0.034 0.000 2.298 475 L HA 0.373 4.717 4.340 0.007 0.000 0.209 475 L C 2.031 178.889 176.870 -0.019 0.000 1.084 475 L CA 0.389 55.207 54.840 -0.038 0.000 0.816 475 L CB -0.276 41.748 42.059 -0.059 0.000 0.967 475 L HN 0.345 nan 8.230 nan 0.000 0.460 476 L N -1.522 119.696 121.223 -0.009 0.000 2.731 476 L HA 0.431 4.775 4.340 0.007 0.000 0.199 476 L C 1.107 177.986 176.870 0.015 0.000 1.976 476 L CA -0.063 54.783 54.840 0.011 0.000 2.802 476 L CB 0.299 42.367 42.059 0.016 0.000 2.882 476 L HN -0.077 nan 8.230 nan 0.000 0.651 477 S N 0.000 115.713 115.700 0.021 0.000 2.498 477 S HA 0.000 4.474 4.470 0.007 0.000 0.327 477 S CA 0.000 58.212 58.200 0.020 0.000 1.107 477 S CB 0.000 63.207 63.200 0.012 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517