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 2dzy_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQGAMSSSID ISKINSWNKE FQSDLTHQLA TTVLKNYNAD DALLNKTRLQ DATA SEQUENCE KQDNRVFNTV VSTDSTPVTN QKSSGRCWLF AATNQLRLNV LSELNLKEFE DATA SEQUENCE LSQAYLFFYD KLEKANYFLD QIVSSADQDI DSRLVQYLLA APTEDGGQYS DATA SEQUENCE MFLNLVKKYG LIPKDLYGDL PYSTTASRKW NSLLTTKLRE FAETLRTALK DATA SEQUENCE ERSADDSIIV TLREQMQREI FRLMSLFMDI PPVQPNEQFT WEYVDKDKKI DATA SEQUENCE HTIKSTPLEF ASKYAKLDPS TPVSLINDPR HPYGKLIKID RLGNVLGGDA DATA SEQUENCE VIYLNVDNET LSKLVVKRLQ NNKAVFFGSH TPKFMDKKTG VMDIELWNYP DATA SEQUENCE AIGYNLPQQK ASRIRYHESL MTHAMLITGC HVDETSKLPL RYRVEASWGK DATA SEQUENCE DSGKDGLYVM TQKYFEEYCF QIVVDINELP KELASKFTSG KEEPIVLPIW DATA SEQUENCE DPMGALA 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.801 175.800 0.002 0.000 0.967 -3 F CA 0.000 58.001 58.000 0.001 0.000 1.383 -3 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 -2 Q N 1.006 120.700 119.800 -0.177 0.000 2.112 -2 Q HA -0.080 4.260 4.340 -0.000 0.000 0.206 -2 Q C 2.105 177.975 176.000 -0.217 0.000 0.987 -2 Q CA 1.980 57.621 55.803 -0.270 0.000 0.858 -2 Q CB -0.645 28.054 28.738 -0.065 0.000 0.905 -2 Q HN 0.666 nan 8.270 nan 0.000 0.420 -1 G N 0.668 109.402 108.800 -0.110 0.000 2.433 -1 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 -1 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 -1 G C 1.503 176.346 174.900 -0.095 0.000 1.186 -1 G CA 0.920 45.975 45.100 -0.074 0.000 0.779 -1 G HN 0.439 nan 8.290 nan 0.000 0.543 0 A N 0.007 122.770 122.820 -0.096 0.000 1.940 0 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 0 A C 2.352 179.851 177.584 -0.141 0.000 1.176 0 A CA 2.295 54.284 52.037 -0.080 0.000 0.631 0 A CB -0.370 18.615 19.000 -0.025 0.000 0.814 0 A HN 0.374 nan 8.150 nan 0.000 0.446 1 M N 0.251 119.677 119.600 -0.291 0.000 2.086 1 M HA -0.089 4.390 4.480 -0.000 0.000 0.261 1 M C 2.434 178.624 176.300 -0.184 0.000 1.067 1 M CA 2.161 57.267 55.300 -0.324 0.000 1.116 1 M CB -0.665 31.575 32.600 -0.601 0.000 1.348 1 M HN 0.474 nan 8.290 nan 0.000 0.407 2 S N -1.690 113.915 115.700 -0.157 0.000 2.423 2 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 2 S C 1.959 176.531 174.600 -0.046 0.000 1.014 2 S CA 1.745 59.892 58.200 -0.088 0.000 0.965 2 S CB -0.621 62.538 63.200 -0.068 0.000 0.785 2 S HN 0.515 nan 8.310 nan 0.000 0.495 3 S N 0.993 116.664 115.700 -0.047 0.000 2.548 3 S HA 0.231 4.701 4.470 -0.000 0.000 0.215 3 S C 0.832 175.427 174.600 -0.008 0.000 0.976 3 S CA -0.235 57.956 58.200 -0.015 0.000 0.908 3 S CB 0.185 63.377 63.200 -0.013 0.000 0.781 3 S HN 0.464 nan 8.310 nan 0.000 0.519 4 S N 1.771 117.453 115.700 -0.030 0.000 2.614 4 S HA 0.336 4.805 4.470 -0.000 0.000 0.265 4 S C 0.081 174.674 174.600 -0.011 0.000 1.303 4 S CA -0.377 57.810 58.200 -0.022 0.000 1.000 4 S CB 0.367 63.543 63.200 -0.041 0.000 0.935 4 S HN 0.166 nan 8.310 nan 0.000 0.551 5 I N 2.477 123.045 120.570 -0.003 0.000 2.337 5 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 5 I C 0.160 176.252 176.117 -0.042 0.000 1.046 5 I CA -0.228 61.071 61.300 -0.000 0.000 1.324 5 I CB 0.539 38.551 38.000 0.020 0.000 1.409 5 I HN 0.616 nan 8.210 nan 0.000 0.494 6 D N 5.983 126.328 120.400 -0.092 0.000 2.274 6 D HA 0.309 4.949 4.640 -0.000 0.000 0.239 6 D C 1.378 177.587 176.300 -0.150 0.000 1.104 6 D CA -0.424 53.501 54.000 -0.125 0.000 0.840 6 D CB 1.074 41.773 40.800 -0.167 0.000 1.100 6 D HN 0.408 nan 8.370 nan 0.000 0.477 7 I N 2.238 122.747 120.570 -0.102 0.000 2.361 7 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 7 I C 2.183 178.224 176.117 -0.126 0.000 1.133 7 I CA 0.642 61.887 61.300 -0.091 0.000 1.413 7 I CB -0.236 37.731 38.000 -0.054 0.000 1.073 7 I HN 0.415 nan 8.210 nan 0.000 0.424 8 S N 0.834 116.447 115.700 -0.145 0.000 2.368 8 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 8 S C 2.042 176.482 174.600 -0.266 0.000 1.029 8 S CA 1.205 59.309 58.200 -0.160 0.000 0.988 8 S CB -0.037 63.083 63.200 -0.134 0.000 0.838 8 S HN 0.316 nan 8.310 nan 0.000 0.462 9 K N 1.073 121.234 120.400 -0.398 0.000 2.001 9 K HA -0.124 4.196 4.320 -0.000 0.000 0.214 9 K C 2.165 178.214 176.600 -0.920 0.000 1.050 9 K CA 2.042 57.854 56.287 -0.790 0.000 0.934 9 K CB -0.633 31.270 32.500 -0.995 0.000 0.718 9 K HN 0.709 nan 8.250 nan 0.000 0.443 10 I N -1.024 119.227 120.570 -0.531 0.000 2.361 10 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 10 I C 1.650 177.758 176.117 -0.014 0.000 1.133 10 I CA 1.457 62.688 61.300 -0.116 0.000 1.413 10 I CB -0.374 37.654 38.000 0.046 0.000 1.073 10 I HN 0.086 nan 8.210 nan 0.000 0.424 11 N N 1.320 119.969 118.700 -0.085 0.000 2.270 11 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 11 N C 1.986 177.482 175.510 -0.025 0.000 1.016 11 N CA 1.448 54.480 53.050 -0.030 0.000 0.870 11 N CB 0.045 38.507 38.487 -0.041 0.000 0.979 11 N HN 0.433 nan 8.380 nan 0.000 0.431 12 S N 0.213 115.856 115.700 -0.094 0.000 2.371 12 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 12 S C 1.567 176.211 174.600 0.073 0.000 1.029 12 S CA 0.465 58.631 58.200 -0.057 0.000 0.978 12 S CB -0.186 62.927 63.200 -0.144 0.000 0.833 12 S HN 0.432 nan 8.310 nan 0.000 0.466 13 W N 2.589 123.874 121.300 -0.025 0.000 2.338 13 W HA -0.043 4.617 4.660 -0.000 0.000 0.304 13 W C 2.338 178.823 176.519 -0.057 0.000 1.212 13 W CA 0.718 58.040 57.345 -0.039 0.000 1.264 13 W CB -1.610 27.832 29.460 -0.030 0.000 1.142 13 W HN 0.350 nan 8.180 nan 0.000 0.512 14 N N 0.825 119.643 118.700 0.197 0.000 2.036 14 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 14 N C 1.779 177.317 175.510 0.047 0.000 1.037 14 N CA 2.406 55.513 53.050 0.096 0.000 0.855 14 N CB -0.572 37.967 38.487 0.086 0.000 1.033 14 N HN 0.074 nan 8.380 nan 0.000 0.423 15 K N 0.465 120.895 120.400 0.050 0.000 2.074 15 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 15 K C 1.978 178.592 176.600 0.023 0.000 1.048 15 K CA 1.622 57.929 56.287 0.033 0.000 0.926 15 K CB -0.230 32.287 32.500 0.027 0.000 0.713 15 K HN 0.358 nan 8.250 nan 0.000 0.444 16 E N -0.477 119.746 120.200 0.038 0.000 2.031 16 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 16 E C 1.850 178.421 176.600 -0.048 0.000 0.994 16 E CA 1.479 57.890 56.400 0.017 0.000 0.800 16 E CB -0.119 29.614 29.700 0.055 0.000 0.752 16 E HN 0.257 nan 8.360 nan 0.000 0.447 17 F N 1.208 121.076 119.950 -0.136 0.000 2.126 17 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 17 F C 2.571 178.233 175.800 -0.229 0.000 1.096 17 F CA 0.879 58.651 58.000 -0.380 0.000 1.255 17 F CB -0.826 37.657 39.000 -0.863 0.000 0.997 17 F HN 0.080 nan 8.300 nan 0.000 0.479 18 Q N 0.093 119.856 119.800 -0.063 0.000 2.364 18 Q HA -0.112 4.228 4.340 -0.000 0.000 0.209 18 Q C 2.294 178.327 176.000 0.054 0.000 0.977 18 Q CA 1.403 57.247 55.803 0.068 0.000 0.885 18 Q CB -0.817 27.962 28.738 0.068 0.000 0.941 18 Q HN 0.543 nan 8.270 nan 0.000 0.464 19 S N -0.564 115.150 115.700 0.023 0.000 2.527 19 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 19 S C 0.397 175.018 174.600 0.034 0.000 0.985 19 S CA 0.022 58.238 58.200 0.027 0.000 0.921 19 S CB 0.093 63.303 63.200 0.018 0.000 0.772 19 S HN 0.182 nan 8.310 nan 0.000 0.529 20 D N 0.233 120.659 120.400 0.043 0.000 2.225 20 D HA 0.400 5.040 4.640 -0.000 0.000 0.248 20 D C 0.924 177.278 176.300 0.091 0.000 1.096 20 D CA -0.484 53.552 54.000 0.060 0.000 0.863 20 D CB 0.942 41.780 40.800 0.063 0.000 1.156 20 D HN 0.068 nan 8.370 nan 0.000 0.450 21 L N 2.314 123.577 121.223 0.067 0.000 2.109 21 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 21 L C 2.233 179.142 176.870 0.064 0.000 1.086 21 L CA 0.989 55.865 54.840 0.060 0.000 0.760 21 L CB -0.398 41.685 42.059 0.040 0.000 0.910 21 L HN 0.537 nan 8.230 nan 0.000 0.437 22 T N -2.219 112.377 114.554 0.070 0.000 2.746 22 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 22 T C 1.814 176.554 174.700 0.066 0.000 1.039 22 T CA 1.710 63.846 62.100 0.060 0.000 1.142 22 T CB -0.345 68.561 68.868 0.064 0.000 0.866 22 T HN 0.409 nan 8.240 nan 0.000 0.444 23 H N 1.043 120.129 119.070 0.026 0.000 2.357 23 H HA 0.008 4.563 4.556 -0.000 0.000 0.301 23 H C 2.461 177.804 175.328 0.025 0.000 1.082 23 H CA 1.552 57.617 56.048 0.028 0.000 1.342 23 H CB -0.053 29.726 29.762 0.028 0.000 1.389 23 H HN 0.359 nan 8.280 nan 0.000 0.511 24 Q N -0.548 119.318 119.800 0.109 0.000 2.096 24 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 24 Q C 2.264 178.259 176.000 -0.008 0.000 0.982 24 Q CA 1.441 57.279 55.803 0.058 0.000 0.850 24 Q CB -0.125 28.654 28.738 0.069 0.000 0.901 24 Q HN 0.402 nan 8.270 nan 0.000 0.422 25 L N 0.552 121.772 121.223 -0.005 0.000 2.027 25 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 25 L C 2.140 178.984 176.870 -0.044 0.000 1.074 25 L CA 2.095 56.927 54.840 -0.014 0.000 0.745 25 L CB -0.872 41.187 42.059 0.000 0.000 0.898 25 L HN 0.113 nan 8.230 nan 0.000 0.433 26 A N -1.738 121.034 122.820 -0.080 0.000 1.883 26 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 26 A C 2.457 179.959 177.584 -0.135 0.000 1.186 26 A CA 2.389 54.361 52.037 -0.109 0.000 0.624 26 A CB -1.400 17.515 19.000 -0.141 0.000 0.822 26 A HN 0.497 nan 8.150 nan 0.000 0.444 27 T N -1.288 113.140 114.554 -0.209 0.000 2.915 27 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 27 T C 1.858 176.510 174.700 -0.079 0.000 1.071 27 T CA 2.097 64.103 62.100 -0.157 0.000 1.132 27 T CB -0.474 68.290 68.868 -0.172 0.000 0.878 27 T HN 0.530 nan 8.240 nan 0.000 0.479 28 T N 0.982 115.500 114.554 -0.060 0.000 2.737 28 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 28 T C 1.969 176.646 174.700 -0.039 0.000 1.038 28 T CA 1.279 63.357 62.100 -0.037 0.000 1.144 28 T CB -0.374 68.483 68.868 -0.018 0.000 0.866 28 T HN 0.217 nan 8.240 nan 0.000 0.434 29 V N 1.370 121.267 119.914 -0.027 0.000 2.379 29 V HA -0.028 4.091 4.120 -0.000 0.000 0.245 29 V C 2.269 178.352 176.094 -0.017 0.000 1.044 29 V CA 1.039 63.340 62.300 0.001 0.000 1.036 29 V CB -0.495 31.341 31.823 0.022 0.000 0.664 29 V HN 0.316 nan 8.190 nan 0.000 0.453 30 L N -0.127 121.074 121.223 -0.037 0.000 2.456 30 L HA -0.038 4.302 4.340 -0.000 0.000 0.224 30 L C 2.107 178.941 176.870 -0.059 0.000 1.148 30 L CA 1.537 56.353 54.840 -0.039 0.000 0.825 30 L CB -1.088 40.943 42.059 -0.045 0.000 0.937 30 L HN 0.326 nan 8.230 nan 0.000 0.450 31 K N -1.083 119.269 120.400 -0.079 0.000 2.314 31 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 31 K C 1.366 177.869 176.600 -0.162 0.000 1.045 31 K CA 0.244 56.475 56.287 -0.092 0.000 0.988 31 K CB 0.283 32.739 32.500 -0.074 0.000 0.783 31 K HN 0.311 nan 8.250 nan 0.000 0.484 32 N N -0.340 118.217 118.700 -0.238 0.000 2.305 32 N HA -0.006 4.734 4.740 -0.000 0.000 0.179 32 N C -0.026 174.943 175.510 -0.902 0.000 1.019 32 N CA 0.990 53.717 53.050 -0.538 0.000 0.869 32 N CB 0.261 38.409 38.487 -0.564 0.000 1.000 32 N HN 0.020 nan 8.380 nan 0.000 0.431 33 Y N 0.097 120.388 120.300 -0.016 0.000 2.605 33 Y HA 0.290 4.840 4.550 -0.000 0.000 0.343 33 Y C 0.178 176.069 175.900 -0.015 0.000 1.036 33 Y CA -1.734 56.358 58.100 -0.013 0.000 1.065 33 Y CB 0.571 39.025 38.460 -0.011 0.000 1.288 33 Y HN -0.149 nan 8.280 nan 0.000 0.481 34 N N 0.418 119.225 118.700 0.179 0.000 2.407 34 N HA 0.155 4.895 4.740 -0.000 0.000 0.250 34 N C 0.863 176.422 175.510 0.081 0.000 1.236 34 N CA 0.740 53.843 53.050 0.089 0.000 0.879 34 N CB 0.998 39.533 38.487 0.080 0.000 1.088 34 N HN 0.815 nan 8.380 nan 0.000 0.450 35 A N 2.919 125.762 122.820 0.039 0.000 1.972 35 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 35 A C 1.585 179.182 177.584 0.022 0.000 1.169 35 A CA 1.583 53.630 52.037 0.017 0.000 0.635 35 A CB -0.384 18.638 19.000 0.037 0.000 0.810 35 A HN 0.850 nan 8.150 nan 0.000 0.446 36 D N 0.063 120.498 120.400 0.059 0.000 2.183 36 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 36 D C 1.145 177.622 176.300 0.294 0.000 0.969 36 D CA 1.074 55.160 54.000 0.142 0.000 0.842 36 D CB -0.289 40.511 40.800 -0.000 0.000 0.957 36 D HN 0.394 nan 8.370 nan 0.000 0.484 37 D N 0.441 120.937 120.400 0.159 0.000 2.149 37 D HA -0.030 4.610 4.640 -0.000 0.000 0.201 37 D C 1.961 178.297 176.300 0.059 0.000 0.972 37 D CA 0.750 54.814 54.000 0.107 0.000 0.835 37 D CB 0.031 40.865 40.800 0.056 0.000 0.966 37 D HN 0.108 nan 8.370 nan 0.000 0.476 38 A N 0.605 123.468 122.820 0.072 0.000 1.897 38 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 38 A C 2.204 179.788 177.584 0.001 0.000 1.181 38 A CA 0.636 52.697 52.037 0.039 0.000 0.620 38 A CB -0.520 18.519 19.000 0.065 0.000 0.821 38 A HN 0.174 nan 8.150 nan 0.000 0.443 39 L N -0.307 120.913 121.223 -0.005 0.000 2.591 39 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 39 L C 0.658 177.540 176.870 0.020 0.000 1.133 39 L CA -0.447 54.361 54.840 -0.054 0.000 0.880 39 L CB -0.364 41.504 42.059 -0.319 0.000 1.033 39 L HN 0.388 nan 8.230 nan 0.000 0.450 40 L N 1.214 122.468 121.223 0.052 0.000 2.578 40 L HA -0.086 4.254 4.340 -0.000 0.000 0.279 40 L C 0.497 177.240 176.870 -0.212 0.000 1.227 40 L CA 0.843 55.524 54.840 -0.265 0.000 0.900 40 L CB 0.025 41.957 42.059 -0.212 0.000 1.144 40 L HN 0.166 nan 8.230 nan 0.000 0.496 41 N N 3.898 122.439 118.700 -0.265 0.000 2.527 41 N HA 0.133 4.873 4.740 -0.000 0.000 0.236 41 N C 0.467 175.881 175.510 -0.161 0.000 0.999 41 N CA -0.521 52.434 53.050 -0.158 0.000 0.935 41 N CB 0.546 38.968 38.487 -0.108 0.000 1.132 41 N HN 0.704 nan 8.380 nan 0.000 0.511 42 K N 1.088 121.413 120.400 -0.126 0.000 2.211 42 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 42 K C 1.377 177.922 176.600 -0.091 0.000 1.050 42 K CA 1.153 57.373 56.287 -0.113 0.000 0.945 42 K CB 0.163 32.608 32.500 -0.092 0.000 0.732 42 K HN 0.525 nan 8.250 nan 0.000 0.451 43 T N 0.952 115.461 114.554 -0.076 0.000 2.788 43 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 43 T C 1.841 176.503 174.700 -0.064 0.000 1.044 43 T CA 1.451 63.515 62.100 -0.060 0.000 1.139 43 T CB -0.100 68.741 68.868 -0.045 0.000 0.867 43 T HN 0.200 nan 8.240 nan 0.000 0.454 44 R N 0.936 121.391 120.500 -0.075 0.000 2.073 44 R HA 0.190 4.530 4.340 -0.000 0.000 0.229 44 R C 2.292 178.536 176.300 -0.092 0.000 1.120 44 R CA 0.894 56.949 56.100 -0.074 0.000 0.967 44 R CB -0.874 29.379 30.300 -0.079 0.000 0.862 44 R HN 0.321 nan 8.270 nan 0.000 0.436 45 L N 0.556 121.706 121.223 -0.122 0.000 2.042 45 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 45 L C 2.154 178.967 176.870 -0.095 0.000 1.076 45 L CA 1.979 56.743 54.840 -0.127 0.000 0.749 45 L CB -0.425 41.545 42.059 -0.148 0.000 0.893 45 L HN 0.378 nan 8.230 nan 0.000 0.432 46 Q N 0.592 120.341 119.800 -0.084 0.000 2.112 46 Q HA -0.251 4.088 4.340 -0.000 0.000 0.206 46 Q C 2.050 178.006 176.000 -0.072 0.000 0.987 46 Q CA 2.134 57.894 55.803 -0.073 0.000 0.858 46 Q CB 0.015 28.715 28.738 -0.063 0.000 0.905 46 Q HN 0.462 nan 8.270 nan 0.000 0.420 47 K N -0.816 119.543 120.400 -0.068 0.000 2.067 47 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 47 K C 2.085 178.641 176.600 -0.074 0.000 1.048 47 K CA 0.935 57.182 56.287 -0.068 0.000 0.954 47 K CB -0.030 32.438 32.500 -0.055 0.000 0.737 47 K HN 0.161 nan 8.250 nan 0.000 0.444 48 Q N 1.185 120.946 119.800 -0.065 0.000 2.297 48 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 48 Q C 0.393 176.357 176.000 -0.059 0.000 0.962 48 Q CA 0.875 56.646 55.803 -0.054 0.000 0.879 48 Q CB -0.309 28.407 28.738 -0.035 0.000 0.947 48 Q HN 0.213 nan 8.270 nan 0.000 0.462 49 D N 1.910 122.267 120.400 -0.071 0.000 2.600 49 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 49 D C -0.764 175.481 176.300 -0.092 0.000 1.119 49 D CA 0.019 53.979 54.000 -0.067 0.000 1.051 49 D CB -0.560 40.197 40.800 -0.071 0.000 1.106 49 D HN -0.063 nan 8.370 nan 0.000 0.491 50 N N 1.645 120.270 118.700 -0.125 0.000 2.417 50 N HA 0.183 4.922 4.740 -0.000 0.000 0.274 50 N C 0.038 175.351 175.510 -0.328 0.000 0.987 50 N CA -0.423 52.491 53.050 -0.227 0.000 0.912 50 N CB 0.824 39.135 38.487 -0.294 0.000 1.177 50 N HN 0.096 nan 8.380 nan 0.000 0.490 51 R N 2.235 122.554 120.500 -0.302 0.000 2.552 51 R HA 0.247 4.587 4.340 -0.000 0.000 0.314 51 R C -0.381 175.630 176.300 -0.481 0.000 1.041 51 R CA -0.267 55.670 56.100 -0.272 0.000 1.076 51 R CB -0.015 30.295 30.300 0.018 0.000 1.290 51 R HN 0.232 nan 8.270 nan 0.000 0.563 52 V N 2.258 121.738 119.914 -0.723 0.000 2.383 52 V HA 0.367 4.486 4.120 -0.000 0.000 0.275 52 V C -0.591 175.038 176.094 -0.776 0.000 1.036 52 V CA -0.243 61.746 62.300 -0.517 0.000 0.889 52 V CB 0.768 32.373 31.823 -0.365 0.000 0.985 52 V HN 0.027 nan 8.190 nan 0.000 0.459 53 F N 4.054 124.034 119.950 0.051 0.000 2.536 53 F HA 0.397 4.924 4.527 -0.000 0.000 0.322 53 F C 0.819 176.712 175.800 0.156 0.000 1.144 53 F CA -1.053 57.035 58.000 0.147 0.000 0.924 53 F CB 1.649 40.688 39.000 0.064 0.000 1.181 53 F HN 0.562 nan 8.300 nan 0.000 0.438 54 N N -0.207 118.696 118.700 0.338 0.000 2.398 54 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 54 N C 0.158 175.701 175.510 0.055 0.000 1.122 54 N CA 0.376 53.492 53.050 0.111 0.000 0.866 54 N CB 0.160 38.614 38.487 -0.055 0.000 0.970 54 N HN 0.508 nan 8.380 nan 0.000 0.462 55 T N -0.732 113.872 114.554 0.082 0.000 3.008 55 T HA 0.553 4.903 4.350 -0.000 0.000 0.328 55 T C -0.757 173.975 174.700 0.053 0.000 1.020 55 T CA -0.683 61.441 62.100 0.040 0.000 1.043 55 T CB 0.097 68.964 68.868 -0.002 0.000 1.010 55 T HN 0.138 nan 8.240 nan 0.000 0.466 56 V N 2.350 122.294 119.914 0.049 0.000 3.102 56 V HA 0.940 5.060 4.120 -0.000 0.000 0.312 56 V C 0.381 176.490 176.094 0.025 0.000 1.135 56 V CA -0.846 61.473 62.300 0.032 0.000 1.022 56 V CB 1.334 33.190 31.823 0.055 0.000 1.056 56 V HN 0.935 nan 8.190 nan 0.000 0.436 57 V N 0.663 120.588 119.914 0.018 0.000 3.003 57 V HA 0.480 4.600 4.120 -0.000 0.000 0.305 57 V C 1.515 177.628 176.094 0.032 0.000 1.078 57 V CA 0.720 63.035 62.300 0.025 0.000 1.083 57 V CB 0.892 32.732 31.823 0.028 0.000 1.039 57 V HN 1.505 nan 8.190 nan 0.000 0.481 58 S N 0.967 116.687 115.700 0.033 0.000 2.470 58 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 58 S C 0.841 175.465 174.600 0.041 0.000 1.006 58 S CA 0.474 58.695 58.200 0.036 0.000 0.934 58 S CB -0.514 62.705 63.200 0.032 0.000 0.778 58 S HN 0.934 nan 8.310 nan 0.000 0.517 59 T N 3.034 117.615 114.554 0.045 0.000 2.875 59 T HA 0.421 4.771 4.350 -0.000 0.000 0.284 59 T C -0.808 173.926 174.700 0.057 0.000 0.995 59 T CA -0.632 61.500 62.100 0.053 0.000 1.060 59 T CB 1.159 70.063 68.868 0.059 0.000 0.967 59 T HN 0.168 nan 8.240 nan 0.000 0.476 60 D N 1.584 122.022 120.400 0.063 0.000 2.264 60 D HA 0.245 4.885 4.640 -0.000 0.000 0.249 60 D C -0.178 176.168 176.300 0.076 0.000 1.070 60 D CA -0.236 53.803 54.000 0.064 0.000 0.912 60 D CB 1.220 42.058 40.800 0.064 0.000 1.193 60 D HN 0.351 nan 8.370 nan 0.000 0.427 61 S N 0.994 116.737 115.700 0.072 0.000 2.955 61 S HA 0.279 4.748 4.470 -0.000 0.000 0.294 61 S C 0.245 174.894 174.600 0.081 0.000 1.198 61 S CA -0.688 57.559 58.200 0.079 0.000 1.008 61 S CB -0.159 63.081 63.200 0.068 0.000 1.279 61 S HN 0.448 nan 8.310 nan 0.000 0.508 62 T N 1.313 115.924 114.554 0.095 0.000 2.848 62 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 62 T C -2.966 171.796 174.700 0.102 0.000 0.995 62 T CA -2.235 59.920 62.100 0.091 0.000 0.970 62 T CB 2.257 71.179 68.868 0.090 0.000 0.976 62 T HN 0.179 nan 8.240 nan 0.000 0.441 63 P HA 0.431 nan 4.420 nan 0.000 0.284 63 P C -0.425 176.917 177.300 0.069 0.000 1.292 63 P CA -0.647 62.495 63.100 0.070 0.000 0.800 63 P CB 0.916 32.653 31.700 0.061 0.000 1.188 64 V N 0.759 120.713 119.914 0.066 0.000 2.572 64 V HA 0.140 4.260 4.120 -0.000 0.000 0.291 64 V C 1.237 177.376 176.094 0.076 0.000 1.039 64 V CA 0.288 62.630 62.300 0.069 0.000 1.055 64 V CB 0.148 32.011 31.823 0.067 0.000 0.969 64 V HN 0.759 nan 8.190 nan 0.000 0.482 65 T N 1.949 116.559 114.554 0.093 0.000 2.913 65 T HA 0.396 4.745 4.350 -0.000 0.000 0.287 65 T C -0.269 174.456 174.700 0.042 0.000 1.008 65 T CA -0.770 61.419 62.100 0.149 0.000 1.067 65 T CB 1.290 70.358 68.868 0.333 0.000 0.996 65 T HN 0.578 nan 8.240 nan 0.000 0.513 66 N N 1.224 119.930 118.700 0.009 0.000 2.480 66 N HA 0.151 4.891 4.740 -0.000 0.000 0.289 66 N C 0.754 176.049 175.510 -0.358 0.000 1.073 66 N CA -0.695 52.272 53.050 -0.139 0.000 0.885 66 N CB 2.186 40.665 38.487 -0.013 0.000 1.421 66 N HN 0.919 nan 8.380 nan 0.000 0.503 67 Q N 2.188 121.533 119.800 -0.759 0.000 2.311 67 Q HA 0.032 4.372 4.340 -0.000 0.000 0.203 67 Q C -0.032 175.808 176.000 -0.266 0.000 0.954 67 Q CA 0.520 55.824 55.803 -0.832 0.000 0.885 67 Q CB 0.159 28.335 28.738 -0.937 0.000 0.963 67 Q HN 0.424 nan 8.270 nan 0.000 0.471 68 K N -0.199 120.120 120.400 -0.136 0.000 2.147 68 K HA -0.161 4.158 4.320 -0.000 0.000 0.295 68 K C -0.104 176.468 176.600 -0.047 0.000 1.670 68 K CA 1.444 57.691 56.287 -0.065 0.000 0.554 68 K CB -1.844 30.610 32.500 -0.077 0.000 0.875 68 K HN 0.222 nan 8.250 nan 0.000 0.734 69 S N 1.971 117.635 115.700 -0.060 0.000 4.120 69 S HA 0.279 4.749 4.470 -0.000 0.000 0.196 69 S C -0.241 174.344 174.600 -0.025 0.000 1.447 69 S CA 0.315 58.492 58.200 -0.038 0.000 0.939 69 S CB -0.526 62.644 63.200 -0.049 0.000 1.496 69 S HN 0.479 nan 8.310 nan 0.000 0.460 70 S N -0.350 115.342 115.700 -0.013 0.000 2.565 70 S HA 0.626 5.096 4.470 -0.000 0.000 0.269 70 S C -0.008 174.628 174.600 0.061 0.000 1.153 70 S CA -0.843 57.358 58.200 0.002 0.000 0.835 70 S CB 1.194 64.315 63.200 -0.131 0.000 1.122 70 S HN 0.291 nan 8.310 nan 0.000 0.462 71 G N 0.254 109.133 108.800 0.131 0.000 3.882 71 G HA2 0.296 4.256 3.960 -0.000 0.000 0.283 71 G HA3 0.296 4.256 3.960 -0.000 0.000 0.283 71 G C 0.294 175.388 174.900 0.324 0.000 1.283 71 G CA -0.721 44.505 45.100 0.211 0.000 1.402 71 G HN 0.664 nan 8.290 nan 0.000 0.618 72 R N 0.092 120.707 120.500 0.191 0.000 2.449 72 R HA 0.089 4.429 4.340 -0.000 0.000 0.262 72 R C 2.085 178.510 176.300 0.209 0.000 1.006 72 R CA 0.085 56.313 56.100 0.213 0.000 1.104 72 R CB -0.475 29.880 30.300 0.091 0.000 1.206 72 R HN 0.642 nan 8.270 nan 0.000 0.538 73 C N 0.320 119.743 119.300 0.204 0.000 2.393 73 C HA -0.127 4.333 4.460 -0.000 0.000 0.276 73 C C 2.567 177.660 174.990 0.172 0.000 1.215 73 C CA 0.298 59.355 59.018 0.065 0.000 1.743 73 C CB -1.397 26.368 27.740 0.043 0.000 2.044 73 C HN 0.754 nan 8.230 nan 0.000 0.464 74 W N 2.446 123.815 121.300 0.115 0.000 2.325 74 W HA -0.073 4.587 4.660 0.000 0.000 0.299 74 W C 1.917 178.576 176.519 0.232 0.000 1.215 74 W CA 1.015 58.503 57.345 0.239 0.000 1.244 74 W CB -1.686 27.952 29.460 0.297 0.000 1.140 74 W HN 0.341 nan 8.180 nan 0.000 0.523 75 L N -0.703 120.110 121.223 -0.683 0.000 2.109 75 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 75 L C 2.716 179.402 176.870 -0.307 0.000 1.086 75 L CA 1.264 55.711 54.840 -0.654 0.000 0.760 75 L CB -1.000 40.617 42.059 -0.738 0.000 0.910 75 L HN -0.226 nan 8.230 nan 0.000 0.437 76 F N 0.267 120.064 119.950 -0.255 0.000 2.146 76 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 76 F C 2.616 178.341 175.800 -0.124 0.000 1.096 76 F CA 1.192 59.089 58.000 -0.172 0.000 1.275 76 F CB -0.732 38.166 39.000 -0.170 0.000 1.008 76 F HN -0.023 nan 8.300 nan 0.000 0.480 77 A N -0.220 122.651 122.820 0.084 0.000 1.929 77 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 77 A C 2.372 180.075 177.584 0.199 0.000 1.176 77 A CA 1.435 53.512 52.037 0.065 0.000 0.628 77 A CB -1.189 17.730 19.000 -0.135 0.000 0.816 77 A HN 0.280 nan 8.150 nan 0.000 0.444 78 A N -0.137 122.763 122.820 0.134 0.000 1.898 78 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 78 A C 2.411 179.841 177.584 -0.258 0.000 1.181 78 A CA 2.445 54.362 52.037 -0.200 0.000 0.620 78 A CB -1.201 17.035 19.000 -1.274 0.000 0.819 78 A HN 0.697 nan 8.150 nan 0.000 0.442 79 T N -2.796 111.619 114.554 -0.231 0.000 3.014 79 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 79 T C 1.555 176.262 174.700 0.011 0.000 1.078 79 T CA 0.993 63.048 62.100 -0.074 0.000 1.135 79 T CB -0.413 68.389 68.868 -0.110 0.000 0.895 79 T HN 0.312 nan 8.240 nan 0.000 0.480 80 N N 1.342 120.051 118.700 0.015 0.000 2.289 80 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 80 N C 1.930 177.494 175.510 0.089 0.000 1.016 80 N CA 0.811 53.895 53.050 0.058 0.000 0.872 80 N CB -0.347 38.177 38.487 0.062 0.000 0.973 80 N HN 0.482 nan 8.380 nan 0.000 0.433 81 Q N 0.456 120.318 119.800 0.104 0.000 2.187 81 Q HA 0.037 4.377 4.340 -0.000 0.000 0.199 81 Q C 1.874 177.950 176.000 0.126 0.000 0.957 81 Q CA 0.637 56.515 55.803 0.125 0.000 0.857 81 Q CB 0.152 28.990 28.738 0.166 0.000 0.929 81 Q HN 0.386 nan 8.270 nan 0.000 0.453 82 L N 0.361 121.666 121.223 0.137 0.000 2.168 82 L HA -0.018 4.322 4.340 -0.000 0.000 0.203 82 L C 2.658 179.632 176.870 0.173 0.000 1.078 82 L CA 0.843 55.777 54.840 0.157 0.000 0.780 82 L CB -0.403 41.773 42.059 0.196 0.000 0.939 82 L HN 0.159 nan 8.230 nan 0.000 0.451 83 R N 0.353 120.977 120.500 0.207 0.000 2.133 83 R HA -0.221 4.119 4.340 -0.000 0.000 0.247 83 R C 2.004 178.454 176.300 0.250 0.000 1.151 83 R CA 1.415 57.712 56.100 0.328 0.000 0.971 83 R CB -0.964 29.521 30.300 0.309 0.000 0.866 83 R HN 0.118 nan 8.270 nan 0.000 0.447 84 L N 2.067 123.391 121.223 0.169 0.000 2.137 84 L HA -0.206 4.133 4.340 -0.000 0.000 0.213 84 L C 1.835 178.757 176.870 0.086 0.000 1.085 84 L CA 1.638 56.552 54.840 0.123 0.000 0.760 84 L CB -1.021 41.096 42.059 0.097 0.000 0.893 84 L HN 0.353 nan 8.230 nan 0.000 0.434 85 N N -0.922 117.825 118.700 0.077 0.000 2.244 85 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 85 N C 1.898 177.400 175.510 -0.013 0.000 1.016 85 N CA 1.263 54.333 53.050 0.033 0.000 0.866 85 N CB -0.086 38.420 38.487 0.032 0.000 0.980 85 N HN 0.233 nan 8.380 nan 0.000 0.430 86 V N 1.861 121.747 119.914 -0.047 0.000 2.283 86 V HA -0.138 3.982 4.120 -0.000 0.000 0.243 86 V C 2.497 178.467 176.094 -0.206 0.000 1.039 86 V CA 0.974 63.129 62.300 -0.243 0.000 1.016 86 V CB -0.655 30.755 31.823 -0.689 0.000 0.650 86 V HN 0.119 nan 8.190 nan 0.000 0.449 87 L N 0.294 121.461 121.223 -0.094 0.000 1.957 87 L HA -0.305 4.034 4.340 -0.000 0.000 0.228 87 L C 2.806 179.688 176.870 0.020 0.000 1.086 87 L CA 2.330 57.183 54.840 0.022 0.000 0.796 87 L CB -1.001 41.128 42.059 0.117 0.000 0.900 87 L HN 0.432 nan 8.230 nan 0.000 0.439 88 S N -0.361 115.358 115.700 0.032 0.000 2.393 88 S HA -0.367 4.103 4.470 -0.000 0.000 0.235 88 S C 1.944 176.555 174.600 0.017 0.000 1.061 88 S CA 2.303 60.520 58.200 0.029 0.000 1.129 88 S CB -0.415 62.802 63.200 0.028 0.000 1.011 88 S HN 0.540 nan 8.310 nan 0.000 0.436 89 E N -0.209 119.990 120.200 -0.003 0.000 2.338 89 E HA 0.006 4.356 4.350 -0.000 0.000 0.197 89 E C 1.468 178.077 176.600 0.016 0.000 1.007 89 E CA 0.977 57.375 56.400 -0.004 0.000 0.849 89 E CB -0.058 29.628 29.700 -0.023 0.000 0.774 89 E HN 0.666 nan 8.360 nan 0.000 0.506 90 L N -0.317 120.918 121.223 0.021 0.000 2.966 90 L HA 0.253 4.593 4.340 -0.000 0.000 0.262 90 L C 0.074 177.018 176.870 0.123 0.000 1.165 90 L CA -0.348 54.540 54.840 0.080 0.000 0.978 90 L CB 0.038 42.130 42.059 0.054 0.000 1.337 90 L HN 0.058 nan 8.230 nan 0.000 0.563 91 N N 1.965 120.716 118.700 0.084 0.000 2.568 91 N HA -0.181 4.559 4.740 -0.000 0.000 0.277 91 N C -1.289 174.299 175.510 0.130 0.000 1.200 91 N CA 0.542 53.649 53.050 0.095 0.000 0.702 91 N CB -0.851 37.688 38.487 0.087 0.000 0.889 91 N HN 0.298 nan 8.380 nan 0.000 0.546 92 L N 1.457 122.759 121.223 0.131 0.000 2.386 92 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 92 L C 1.540 178.501 176.870 0.152 0.000 0.993 92 L CA -1.012 53.930 54.840 0.171 0.000 0.819 92 L CB 1.747 43.935 42.059 0.215 0.000 1.294 92 L HN 0.236 nan 8.230 nan 0.000 0.414 93 K N 1.255 121.740 120.400 0.142 0.000 2.148 93 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 93 K C -0.160 176.523 176.600 0.138 0.000 1.050 93 K CA 1.261 57.620 56.287 0.119 0.000 0.942 93 K CB 0.433 32.992 32.500 0.098 0.000 0.724 93 K HN 0.696 nan 8.250 nan 0.000 0.446 94 E N -1.299 119.009 120.200 0.180 0.000 2.366 94 E HA 0.355 4.705 4.350 -0.000 0.000 0.278 94 E C -1.791 175.001 176.600 0.320 0.000 0.923 94 E CA -0.795 55.724 56.400 0.199 0.000 0.761 94 E CB 1.981 31.768 29.700 0.145 0.000 1.231 94 E HN 0.023 nan 8.360 nan 0.000 0.443 95 F N 0.940 120.953 119.950 0.106 0.000 2.669 95 F HA 0.326 4.852 4.527 -0.000 0.000 0.315 95 F C -1.837 173.999 175.800 0.059 0.000 1.109 95 F CA -0.192 57.874 58.000 0.111 0.000 1.028 95 F CB 1.604 40.690 39.000 0.144 0.000 1.287 95 F HN 0.411 nan 8.300 nan 0.000 0.452 96 E N 5.242 124.900 120.200 -0.902 0.000 2.292 96 E HA 0.537 4.886 4.350 -0.000 0.000 0.272 96 E C -1.436 174.496 176.600 -1.114 0.000 0.881 96 E CA -0.888 55.081 56.400 -0.719 0.000 0.754 96 E CB 2.623 32.105 29.700 -0.365 0.000 1.201 96 E HN 0.597 nan 8.360 nan 0.000 0.425 97 L N 1.326 122.159 121.223 -0.649 0.000 2.399 97 L HA 0.269 4.608 4.340 -0.000 0.000 0.266 97 L C 0.513 177.155 176.870 -0.379 0.000 1.114 97 L CA -0.310 54.266 54.840 -0.441 0.000 0.804 97 L CB 1.398 43.400 42.059 -0.096 0.000 1.146 97 L HN 0.408 nan 8.230 nan 0.000 0.451 98 S N 0.846 116.351 115.700 -0.325 0.000 2.443 98 S HA 0.069 4.538 4.470 -0.000 0.000 0.284 98 S C 0.648 175.177 174.600 -0.117 0.000 1.206 98 S CA -0.546 57.531 58.200 -0.205 0.000 1.074 98 S CB 0.646 63.782 63.200 -0.107 0.000 0.963 98 S HN 0.602 nan 8.310 nan 0.000 0.501 99 Q N 4.391 124.032 119.800 -0.265 0.000 2.245 99 Q HA 0.187 4.526 4.340 -0.000 0.000 0.201 99 Q C 2.318 178.280 176.000 -0.063 0.000 0.955 99 Q CA 1.361 56.954 55.803 -0.351 0.000 0.870 99 Q CB -0.322 27.807 28.738 -1.016 0.000 0.945 99 Q HN 0.846 nan 8.270 nan 0.000 0.461 100 A N -0.142 122.699 122.820 0.036 0.000 1.969 100 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 100 A C 1.856 179.741 177.584 0.502 0.000 1.169 100 A CA 1.159 53.342 52.037 0.242 0.000 0.635 100 A CB -0.757 18.256 19.000 0.021 0.000 0.810 100 A HN 0.477 nan 8.150 nan 0.000 0.445 101 Y N 0.689 121.189 120.300 0.333 0.000 2.097 101 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 101 Y C 1.953 177.936 175.900 0.139 0.000 1.152 101 Y CA 2.098 60.286 58.100 0.146 0.000 1.136 101 Y CB -0.329 38.136 38.460 0.009 0.000 0.975 101 Y HN 0.226 nan 8.280 nan 0.000 0.498 102 L N -1.489 119.876 121.223 0.237 0.000 2.093 102 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 102 L C 2.306 179.273 176.870 0.161 0.000 1.085 102 L CA 1.194 56.121 54.840 0.146 0.000 0.755 102 L CB -0.801 41.343 42.059 0.142 0.000 0.904 102 L HN 0.248 nan 8.230 nan 0.000 0.435 103 F N 0.638 120.620 119.950 0.053 0.000 2.095 103 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 103 F C 2.347 178.216 175.800 0.114 0.000 1.104 103 F CA 1.286 59.345 58.000 0.098 0.000 1.232 103 F CB -0.544 38.542 39.000 0.143 0.000 0.987 103 F HN -0.023 nan 8.300 nan 0.000 0.475 104 F N -0.292 119.617 119.950 -0.069 0.000 2.069 104 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 104 F C 2.055 177.654 175.800 -0.336 0.000 1.113 104 F CA 1.957 59.814 58.000 -0.240 0.000 1.214 104 F CB -0.895 37.942 39.000 -0.271 0.000 0.978 104 F HN -0.002 nan 8.300 nan 0.000 0.474 105 Y N 0.217 120.421 120.300 -0.160 0.000 2.263 105 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 105 Y C 2.302 178.056 175.900 -0.242 0.000 1.130 105 Y CA 1.410 59.285 58.100 -0.375 0.000 1.179 105 Y CB -1.222 36.673 38.460 -0.942 0.000 0.998 105 Y HN 0.195 nan 8.280 nan 0.000 0.532 106 D N 0.287 120.694 120.400 0.013 0.000 2.104 106 D HA -0.207 4.432 4.640 -0.000 0.000 0.194 106 D C 2.157 178.423 176.300 -0.056 0.000 0.994 106 D CA 1.630 55.680 54.000 0.083 0.000 0.830 106 D CB -0.066 40.895 40.800 0.269 0.000 0.959 106 D HN 0.187 nan 8.370 nan 0.000 0.452 107 K N -0.765 119.473 120.400 -0.269 0.000 2.057 107 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 107 K C 2.127 178.527 176.600 -0.334 0.000 1.049 107 K CA 0.878 56.917 56.287 -0.414 0.000 0.931 107 K CB -0.270 31.746 32.500 -0.807 0.000 0.714 107 K HN 0.160 nan 8.250 nan 0.000 0.440 108 L N 1.867 122.885 121.223 -0.342 0.000 1.994 108 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 108 L C 1.976 178.836 176.870 -0.018 0.000 1.071 108 L CA 1.912 56.639 54.840 -0.188 0.000 0.745 108 L CB -0.602 41.367 42.059 -0.150 0.000 0.892 108 L HN 0.186 nan 8.230 nan 0.000 0.431 109 E N 0.155 120.377 120.200 0.037 0.000 2.058 109 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 109 E C 2.218 178.885 176.600 0.111 0.000 0.997 109 E CA 1.568 58.034 56.400 0.110 0.000 0.801 109 E CB -0.244 29.539 29.700 0.139 0.000 0.746 109 E HN 0.573 nan 8.360 nan 0.000 0.450 110 K N 0.529 120.955 120.400 0.042 0.000 2.032 110 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 110 K C 2.212 178.890 176.600 0.129 0.000 1.048 110 K CA 1.243 57.565 56.287 0.058 0.000 0.927 110 K CB -0.201 32.278 32.500 -0.036 0.000 0.712 110 K HN 0.065 nan 8.250 nan 0.000 0.441 111 A N 1.757 124.600 122.820 0.038 0.000 1.883 111 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 111 A C 1.945 179.659 177.584 0.217 0.000 1.186 111 A CA 2.208 54.290 52.037 0.074 0.000 0.624 111 A CB -0.812 18.179 19.000 -0.015 0.000 0.822 111 A HN 0.379 nan 8.150 nan 0.000 0.444 112 N N -1.789 117.016 118.700 0.175 0.000 2.166 112 N HA -0.199 4.540 4.740 -0.000 0.000 0.186 112 N C 1.566 177.189 175.510 0.189 0.000 1.019 112 N CA 1.809 54.962 53.050 0.171 0.000 0.856 112 N CB -0.468 38.103 38.487 0.140 0.000 0.993 112 N HN 0.537 nan 8.380 nan 0.000 0.426 113 Y N -0.268 120.088 120.300 0.093 0.000 2.224 113 Y HA -0.161 4.388 4.550 -0.000 0.000 0.289 113 Y C 2.007 177.966 175.900 0.098 0.000 1.146 113 Y CA 1.654 59.799 58.100 0.075 0.000 1.182 113 Y CB -0.595 37.907 38.460 0.070 0.000 0.983 113 Y HN 0.181 nan 8.280 nan 0.000 0.524 114 F N 0.170 120.220 119.950 0.166 0.000 2.095 114 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 114 F C 1.823 177.638 175.800 0.024 0.000 1.104 114 F CA 1.853 59.907 58.000 0.089 0.000 1.232 114 F CB -0.714 38.328 39.000 0.069 0.000 0.987 114 F HN 0.006 nan 8.300 nan 0.000 0.475 115 L N 0.135 121.325 121.223 -0.056 0.000 2.042 115 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 115 L C 2.216 178.946 176.870 -0.234 0.000 1.076 115 L CA 1.961 56.693 54.840 -0.179 0.000 0.749 115 L CB -0.995 41.081 42.059 0.027 0.000 0.893 115 L HN 0.212 nan 8.230 nan 0.000 0.432 116 D N -0.895 119.391 120.400 -0.191 0.000 2.117 116 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 116 D C 2.309 178.441 176.300 -0.279 0.000 0.987 116 D CA 0.936 54.800 54.000 -0.227 0.000 0.829 116 D CB 0.181 40.819 40.800 -0.270 0.000 0.961 116 D HN 0.158 nan 8.370 nan 0.000 0.460 117 Q N -0.070 119.530 119.800 -0.334 0.000 2.124 117 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 117 Q C 2.292 178.141 176.000 -0.253 0.000 0.977 117 Q CA 0.665 56.305 55.803 -0.271 0.000 0.850 117 Q CB -0.195 28.437 28.738 -0.177 0.000 0.901 117 Q HN 0.466 nan 8.270 nan 0.000 0.429 118 I N 0.073 120.414 120.570 -0.382 0.000 2.179 118 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 118 I C 2.452 178.455 176.117 -0.191 0.000 1.088 118 I CA 0.843 61.946 61.300 -0.328 0.000 1.357 118 I CB -1.283 36.427 38.000 -0.484 0.000 1.051 118 I HN -0.025 nan 8.210 nan 0.000 0.409 119 V N 1.320 121.126 119.914 -0.181 0.000 2.287 119 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 119 V C 2.627 178.659 176.094 -0.104 0.000 1.053 119 V CA 2.157 64.383 62.300 -0.122 0.000 1.027 119 V CB -0.931 30.824 31.823 -0.113 0.000 0.646 119 V HN 0.588 nan 8.190 nan 0.000 0.447 120 S N 0.389 116.018 115.700 -0.120 0.000 2.555 120 S HA -0.073 4.397 4.470 -0.000 0.000 0.230 120 S C 1.522 176.077 174.600 -0.074 0.000 0.978 120 S CA 1.037 59.179 58.200 -0.096 0.000 0.934 120 S CB -0.283 62.850 63.200 -0.112 0.000 0.766 120 S HN 0.732 nan 8.310 nan 0.000 0.533 121 S N -0.701 114.954 115.700 -0.075 0.000 2.749 121 S HA 0.650 5.119 4.470 -0.000 0.000 0.246 121 S C 1.388 175.966 174.600 -0.037 0.000 1.023 121 S CA 0.006 58.180 58.200 -0.044 0.000 1.012 121 S CB 0.342 63.524 63.200 -0.030 0.000 0.942 121 S HN 0.566 nan 8.310 nan 0.000 0.531 122 A N 2.960 125.751 122.820 -0.047 0.000 2.070 122 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 122 A C 1.950 179.521 177.584 -0.021 0.000 1.159 122 A CA 1.581 53.597 52.037 -0.036 0.000 0.656 122 A CB -0.598 18.377 19.000 -0.041 0.000 0.800 122 A HN 0.731 nan 8.150 nan 0.000 0.453 123 D N 0.050 120.439 120.400 -0.020 0.000 2.224 123 D HA -0.118 4.521 4.640 -0.000 0.000 0.205 123 D C 0.886 177.184 176.300 -0.003 0.000 0.965 123 D CA 0.613 54.606 54.000 -0.012 0.000 0.852 123 D CB -0.551 40.241 40.800 -0.013 0.000 0.947 123 D HN 0.613 nan 8.370 nan 0.000 0.494 124 Q N 0.619 120.420 119.800 0.001 0.000 2.318 124 Q HA 0.187 4.527 4.340 -0.000 0.000 0.222 124 Q C -0.253 175.754 176.000 0.012 0.000 1.003 124 Q CA -0.602 55.208 55.803 0.011 0.000 0.936 124 Q CB 0.814 29.566 28.738 0.023 0.000 1.204 124 Q HN 0.115 nan 8.270 nan 0.000 0.524 125 D N 0.773 121.183 120.400 0.016 0.000 2.362 125 D HA -0.023 4.617 4.640 -0.000 0.000 0.242 125 D C 0.993 177.306 176.300 0.021 0.000 1.132 125 D CA -0.090 53.919 54.000 0.015 0.000 0.907 125 D CB 1.004 41.813 40.800 0.014 0.000 1.195 125 D HN 0.434 nan 8.370 nan 0.000 0.429 126 I N 1.759 122.341 120.570 0.019 0.000 2.248 126 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 126 I C 1.226 177.360 176.117 0.028 0.000 1.107 126 I CA 1.730 63.045 61.300 0.025 0.000 1.373 126 I CB -0.300 37.713 38.000 0.022 0.000 1.055 126 I HN 0.322 nan 8.210 nan 0.000 0.418 127 D N -0.339 120.073 120.400 0.021 0.000 2.340 127 D HA 0.037 4.677 4.640 -0.000 0.000 0.220 127 D C 1.061 177.371 176.300 0.017 0.000 1.039 127 D CA 0.514 54.524 54.000 0.016 0.000 0.866 127 D CB -0.969 39.835 40.800 0.007 0.000 0.913 127 D HN 0.456 nan 8.370 nan 0.000 0.523 128 S N -0.507 115.210 115.700 0.028 0.000 2.580 128 S HA 0.029 4.499 4.470 -0.000 0.000 0.266 128 S C 1.269 175.894 174.600 0.042 0.000 1.354 128 S CA -0.694 57.527 58.200 0.035 0.000 1.008 128 S CB 1.773 65.002 63.200 0.050 0.000 0.898 128 S HN 0.199 nan 8.310 nan 0.000 0.555 129 R N -0.291 120.228 120.500 0.031 0.000 2.073 129 R HA -0.078 4.261 4.340 -0.000 0.000 0.234 129 R C 2.231 178.616 176.300 0.141 0.000 1.134 129 R CA 1.416 57.506 56.100 -0.016 0.000 0.952 129 R CB -0.578 29.633 30.300 -0.148 0.000 0.850 129 R HN 0.708 nan 8.270 nan 0.000 0.433 130 L N 0.461 121.834 121.223 0.250 0.000 1.994 130 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 130 L C 2.069 179.099 176.870 0.267 0.000 1.071 130 L CA 1.659 56.700 54.840 0.335 0.000 0.745 130 L CB -0.493 41.705 42.059 0.232 0.000 0.892 130 L HN 0.014 nan 8.230 nan 0.000 0.431 131 V N -0.432 119.579 119.914 0.162 0.000 2.343 131 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 131 V C 2.668 178.847 176.094 0.142 0.000 1.051 131 V CA 1.588 63.963 62.300 0.125 0.000 1.036 131 V CB -0.805 31.061 31.823 0.071 0.000 0.654 131 V HN 0.513 nan 8.190 nan 0.000 0.451 132 Q N -0.914 118.961 119.800 0.125 0.000 2.124 132 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 132 Q C 2.112 178.179 176.000 0.113 0.000 0.977 132 Q CA 1.871 57.730 55.803 0.094 0.000 0.850 132 Q CB -0.435 28.337 28.738 0.057 0.000 0.901 132 Q HN 0.809 nan 8.270 nan 0.000 0.429 133 Y N 0.772 121.125 120.300 0.089 0.000 2.263 133 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 133 Y C 1.993 177.986 175.900 0.155 0.000 1.130 133 Y CA 0.921 59.095 58.100 0.123 0.000 1.179 133 Y CB -0.131 38.464 38.460 0.225 0.000 0.998 133 Y HN -0.000 nan 8.280 nan 0.000 0.532 134 L N -0.554 120.802 121.223 0.222 0.000 2.093 134 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 134 L C 2.065 179.088 176.870 0.254 0.000 1.085 134 L CA 1.095 56.083 54.840 0.246 0.000 0.755 134 L CB -0.447 41.772 42.059 0.266 0.000 0.904 134 L HN 0.257 nan 8.230 nan 0.000 0.435 135 L N -0.929 120.407 121.223 0.189 0.000 2.395 135 L HA -0.023 4.317 4.340 -0.000 0.000 0.218 135 L C 2.709 179.541 176.870 -0.063 0.000 1.130 135 L CA 0.421 55.330 54.840 0.115 0.000 0.826 135 L CB -0.615 41.514 42.059 0.116 0.000 0.941 135 L HN 0.170 nan 8.230 nan 0.000 0.451 136 A N 0.592 123.336 122.820 -0.127 0.000 1.858 136 A HA 0.094 4.413 4.320 -0.000 0.000 0.216 136 A C 1.473 178.937 177.584 -0.199 0.000 1.190 136 A CA 1.692 53.621 52.037 -0.180 0.000 0.617 136 A CB -0.316 18.519 19.000 -0.274 0.000 0.827 136 A HN 0.345 nan 8.150 nan 0.000 0.443 137 A N -1.547 121.126 122.820 -0.245 0.000 3.422 137 A HA 0.537 4.857 4.320 -0.000 0.000 0.271 137 A C -1.520 175.933 177.584 -0.219 0.000 1.104 137 A CA -0.274 51.634 52.037 -0.216 0.000 0.899 137 A CB 0.277 19.172 19.000 -0.175 0.000 1.309 137 A HN 0.216 nan 8.150 nan 0.000 0.580 138 P HA -0.133 nan 4.420 nan 0.000 0.219 138 P C 0.929 178.092 177.300 -0.229 0.000 1.146 138 P CA 2.092 65.011 63.100 -0.302 0.000 0.808 138 P CB -0.015 31.181 31.700 -0.840 0.000 0.779 139 T N -3.232 111.168 114.554 -0.257 0.000 3.331 139 T HA 0.212 4.562 4.350 -0.000 0.000 0.282 139 T C 0.315 174.910 174.700 -0.175 0.000 1.010 139 T CA -0.754 61.200 62.100 -0.243 0.000 0.928 139 T CB -0.704 67.946 68.868 -0.363 0.000 1.154 139 T HN 0.249 nan 8.240 nan 0.000 0.516 140 E N 0.732 120.862 120.200 -0.118 0.000 2.418 140 E HA 0.081 4.431 4.350 -0.000 0.000 0.261 140 E C -0.199 176.421 176.600 0.034 0.000 1.070 140 E CA -0.491 55.879 56.400 -0.049 0.000 0.931 140 E CB 0.613 30.280 29.700 -0.055 0.000 0.954 140 E HN 0.033 nan 8.360 nan 0.000 0.439 141 D N 1.924 122.409 120.400 0.143 0.000 2.224 141 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 141 D C 0.926 177.455 176.300 0.382 0.000 0.965 141 D CA 1.020 55.234 54.000 0.356 0.000 0.852 141 D CB -0.501 40.531 40.800 0.386 0.000 0.947 141 D HN 0.590 nan 8.370 nan 0.000 0.494 142 G N -0.462 108.400 108.800 0.103 0.000 2.554 142 G HA2 0.433 4.393 3.960 -0.000 0.000 0.238 142 G HA3 0.433 4.393 3.960 -0.000 0.000 0.238 142 G C 0.340 174.805 174.900 -0.726 0.000 1.259 142 G CA 0.314 45.298 45.100 -0.193 0.000 0.843 142 G HN 0.292 nan 8.290 nan 0.000 0.582 143 G N -0.379 107.430 108.800 -1.652 0.000 2.663 143 G HA2 0.565 4.525 3.960 -0.000 0.000 0.299 143 G HA3 0.565 4.525 3.960 -0.000 0.000 0.299 143 G C -1.352 172.941 174.900 -1.012 0.000 1.372 143 G CA -0.425 43.564 45.100 -1.853 0.000 0.781 143 G HN 0.628 nan 8.290 nan 0.000 0.491 144 Q N -1.486 118.006 119.800 -0.514 0.000 2.418 144 Q HA 0.375 4.715 4.340 -0.000 0.000 0.276 144 Q C 0.198 176.345 176.000 0.244 0.000 1.081 144 Q CA -0.927 54.886 55.803 0.016 0.000 0.864 144 Q CB 2.042 30.793 28.738 0.022 0.000 1.384 144 Q HN 0.597 nan 8.270 nan 0.000 0.467 145 Y N 0.826 121.203 120.300 0.128 0.000 2.242 145 Y HA -0.245 4.305 4.550 -0.000 0.000 0.291 145 Y C 2.275 178.270 175.900 0.159 0.000 1.137 145 Y CA 2.379 60.504 58.100 0.041 0.000 1.181 145 Y CB 0.216 38.513 38.460 -0.271 0.000 0.989 145 Y HN 0.694 nan 8.280 nan 0.000 0.527 146 S N -0.350 115.458 115.700 0.179 0.000 2.382 146 S HA -0.281 4.189 4.470 -0.000 0.000 0.228 146 S C 1.921 176.543 174.600 0.037 0.000 1.027 146 S CA 1.669 59.917 58.200 0.081 0.000 0.991 146 S CB -0.710 62.502 63.200 0.019 0.000 0.823 146 S HN 0.540 nan 8.310 nan 0.000 0.469 147 M N 0.197 119.838 119.600 0.068 0.000 2.296 147 M HA 0.118 4.598 4.480 -0.000 0.000 0.265 147 M C 1.924 178.383 176.300 0.264 0.000 1.064 147 M CA 1.325 56.686 55.300 0.100 0.000 1.109 147 M CB -0.432 32.169 32.600 0.002 0.000 1.396 147 M HN 0.462 nan 8.290 nan 0.000 0.430 148 F N 1.052 121.098 119.950 0.160 0.000 2.128 148 F HA -0.076 4.451 4.527 -0.000 0.000 0.295 148 F C 1.694 177.421 175.800 -0.122 0.000 1.100 148 F CA 1.430 59.439 58.000 0.016 0.000 1.260 148 F CB -0.270 38.566 39.000 -0.273 0.000 1.009 148 F HN -0.061 nan 8.300 nan 0.000 0.476 149 L N 0.407 121.353 121.223 -0.460 0.000 2.141 149 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 149 L C 2.151 178.856 176.870 -0.274 0.000 1.094 149 L CA 1.015 55.581 54.840 -0.458 0.000 0.763 149 L CB -0.923 41.032 42.059 -0.173 0.000 0.908 149 L HN 0.185 nan 8.230 nan 0.000 0.437 150 N N 0.340 118.954 118.700 -0.144 0.000 2.104 150 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 150 N C 1.924 177.394 175.510 -0.067 0.000 1.024 150 N CA 1.266 54.270 53.050 -0.077 0.000 0.853 150 N CB -0.313 38.160 38.487 -0.024 0.000 1.008 150 N HN 0.298 nan 8.380 nan 0.000 0.424 151 L N 0.078 121.271 121.223 -0.051 0.000 2.027 151 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 151 L C 2.198 179.070 176.870 0.003 0.000 1.074 151 L CA 0.711 55.594 54.840 0.072 0.000 0.745 151 L CB -0.551 41.565 42.059 0.095 0.000 0.898 151 L HN -0.044 nan 8.230 nan 0.000 0.433 152 V N 0.043 119.814 119.914 -0.239 0.000 2.469 152 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 152 V C 2.440 178.469 176.094 -0.108 0.000 1.064 152 V CA 1.738 63.917 62.300 -0.200 0.000 1.066 152 V CB -0.627 30.925 31.823 -0.453 0.000 0.667 152 V HN 0.422 nan 8.190 nan 0.000 0.461 153 K N -0.065 120.251 120.400 -0.140 0.000 2.148 153 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 153 K C 2.246 178.761 176.600 -0.142 0.000 1.050 153 K CA 1.403 57.621 56.287 -0.114 0.000 0.942 153 K CB -0.088 32.347 32.500 -0.108 0.000 0.724 153 K HN 0.400 nan 8.250 nan 0.000 0.446 154 K N -0.475 119.795 120.400 -0.218 0.000 2.202 154 K HA -0.024 4.295 4.320 -0.000 0.000 0.201 154 K C 0.992 177.253 176.600 -0.565 0.000 1.051 154 K CA 0.804 56.824 56.287 -0.445 0.000 0.977 154 K CB 0.310 32.410 32.500 -0.666 0.000 0.792 154 K HN 0.058 nan 8.250 nan 0.000 0.469 155 Y N -0.423 119.802 120.300 -0.126 0.000 2.444 155 Y HA 0.305 4.854 4.550 -0.000 0.000 0.252 155 Y C 1.044 177.041 175.900 0.161 0.000 1.091 155 Y CA 0.156 58.201 58.100 -0.091 0.000 1.276 155 Y CB 1.110 39.371 38.460 -0.332 0.000 1.170 155 Y HN 0.280 nan 8.280 nan 0.000 0.517 156 G N 1.172 110.118 108.800 0.244 0.000 2.553 156 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 156 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 156 G C -1.051 174.024 174.900 0.293 0.000 1.277 156 G CA -0.271 44.969 45.100 0.233 0.000 0.910 156 G HN 0.141 nan 8.290 nan 0.000 0.576 157 L N 0.057 121.389 121.223 0.181 0.000 2.506 157 L HA 0.779 5.119 4.340 -0.000 0.000 0.257 157 L C 0.147 176.878 176.870 -0.231 0.000 0.964 157 L CA -0.976 53.890 54.840 0.044 0.000 0.836 157 L CB 2.220 44.408 42.059 0.214 0.000 1.384 157 L HN 1.038 nan 8.230 nan 0.000 0.410 158 I N -1.165 119.033 120.570 -0.620 0.000 3.074 158 I HA 0.734 4.903 4.170 -0.000 0.000 0.310 158 I C -2.801 172.748 176.117 -0.946 0.000 1.153 158 I CA -2.705 57.992 61.300 -1.006 0.000 0.993 158 I CB 2.445 39.720 38.000 -1.208 0.000 1.237 158 I HN 0.217 nan 8.210 nan 0.000 0.443 159 P HA 0.120 nan 4.420 nan 0.000 0.271 159 P C -0.033 176.799 177.300 -0.780 0.000 1.218 159 P CA -0.287 62.153 63.100 -1.100 0.000 0.780 159 P CB 0.777 31.394 31.700 -1.805 0.000 0.901 160 K N 2.220 122.243 120.400 -0.628 0.000 2.209 160 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 160 K C 0.762 177.191 176.600 -0.286 0.000 1.048 160 K CA 1.380 57.432 56.287 -0.393 0.000 0.940 160 K CB -0.227 32.058 32.500 -0.360 0.000 0.729 160 K HN 0.366 nan 8.250 nan 0.000 0.451 161 D N 0.749 120.981 120.400 -0.281 0.000 2.354 161 D HA -0.144 4.495 4.640 -0.000 0.000 0.216 161 D C 1.392 177.623 176.300 -0.115 0.000 0.970 161 D CA 0.907 54.851 54.000 -0.093 0.000 0.905 161 D CB 0.187 41.083 40.800 0.159 0.000 0.903 161 D HN 0.356 nan 8.370 nan 0.000 0.508 162 L N -1.552 119.520 121.223 -0.251 0.000 2.616 162 L HA 0.122 4.462 4.340 -0.000 0.000 0.229 162 L C -0.207 176.639 176.870 -0.039 0.000 1.110 162 L CA -0.078 54.644 54.840 -0.197 0.000 0.884 162 L CB 0.541 42.346 42.059 -0.424 0.000 1.115 162 L HN -0.078 nan 8.230 nan 0.000 0.481 163 Y N 0.363 120.527 120.300 -0.228 0.000 2.266 163 Y HA 0.446 4.996 4.550 -0.000 0.000 0.321 163 Y C -0.048 175.770 175.900 -0.137 0.000 1.194 163 Y CA -0.886 57.120 58.100 -0.156 0.000 1.430 163 Y CB 0.085 38.462 38.460 -0.138 0.000 1.240 163 Y HN -0.055 nan 8.280 nan 0.000 0.420 164 G N 1.439 110.081 108.800 -0.263 0.000 2.702 164 G HA2 0.221 4.181 3.960 -0.000 0.000 0.254 164 G HA3 0.221 4.181 3.960 -0.000 0.000 0.254 164 G C -0.405 174.334 174.900 -0.269 0.000 1.380 164 G CA -0.549 44.415 45.100 -0.228 0.000 1.042 164 G HN 0.391 nan 8.290 nan 0.000 0.557 165 D N 0.304 120.612 120.400 -0.154 0.000 2.400 165 D HA 0.110 4.750 4.640 -0.000 0.000 0.243 165 D C 2.293 178.532 176.300 -0.101 0.000 1.184 165 D CA -0.037 53.898 54.000 -0.109 0.000 0.853 165 D CB 0.145 40.923 40.800 -0.036 0.000 0.944 165 D HN 0.194 nan 8.370 nan 0.000 0.501 166 L N 0.339 121.479 121.223 -0.138 0.000 1.990 166 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 166 L C -0.926 175.903 176.870 -0.069 0.000 1.072 166 L CA 0.922 55.701 54.840 -0.100 0.000 0.755 166 L CB -1.737 40.248 42.059 -0.122 0.000 0.889 166 L HN 0.103 nan 8.230 nan 0.000 0.432 167 P HA -0.098 nan 4.420 nan 0.000 0.268 167 P C 0.120 177.432 177.300 0.020 0.000 1.204 167 P CA 0.217 63.291 63.100 -0.044 0.000 0.768 167 P CB 0.306 31.950 31.700 -0.094 0.000 0.842 168 Y N 2.627 122.899 120.300 -0.047 0.000 2.114 168 Y HA -0.303 4.246 4.550 -0.000 0.000 0.282 168 Y C 2.092 178.014 175.900 0.037 0.000 1.165 168 Y CA 2.348 60.444 58.100 -0.006 0.000 1.148 168 Y CB -0.681 37.777 38.460 -0.002 0.000 0.972 168 Y HN 0.270 nan 8.280 nan 0.000 0.504 169 S N -0.637 115.099 115.700 0.060 0.000 2.500 169 S HA -0.172 4.297 4.470 -0.000 0.000 0.239 169 S C 1.908 176.597 174.600 0.149 0.000 0.989 169 S CA 1.406 59.641 58.200 0.057 0.000 0.951 169 S CB -0.746 62.445 63.200 -0.015 0.000 0.759 169 S HN 0.812 nan 8.310 nan 0.000 0.523 170 T N -0.424 114.176 114.554 0.077 0.000 2.985 170 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 170 T C 1.638 176.295 174.700 -0.072 0.000 1.076 170 T CA 1.380 63.542 62.100 0.104 0.000 1.135 170 T CB -0.498 68.406 68.868 0.059 0.000 0.890 170 T HN 0.469 nan 8.240 nan 0.000 0.480 171 T N -1.321 113.160 114.554 -0.122 0.000 3.092 171 T HA 0.704 5.054 4.350 -0.000 0.000 0.258 171 T C 0.446 175.019 174.700 -0.211 0.000 1.031 171 T CA -0.079 61.932 62.100 -0.148 0.000 0.925 171 T CB 0.223 69.020 68.868 -0.118 0.000 1.036 171 T HN 0.588 nan 8.240 nan 0.000 0.544 172 A N 1.191 123.849 122.820 -0.270 0.000 3.044 172 A HA 0.573 4.893 4.320 -0.000 0.000 0.289 172 A C 0.895 178.411 177.584 -0.112 0.000 1.236 172 A CA -0.130 51.733 52.037 -0.290 0.000 0.871 172 A CB -0.060 18.551 19.000 -0.649 0.000 1.424 172 A HN 0.354 nan 8.150 nan 0.000 0.564 173 S N 0.371 116.118 115.700 0.077 0.000 2.527 173 S HA -0.050 4.420 4.470 -0.000 0.000 0.222 173 S C 1.732 176.450 174.600 0.197 0.000 0.985 173 S CA 0.675 59.040 58.200 0.275 0.000 0.921 173 S CB -0.248 63.202 63.200 0.418 0.000 0.772 173 S HN 0.720 nan 8.310 nan 0.000 0.529 174 R N 1.924 122.492 120.500 0.114 0.000 2.115 174 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 174 R C 2.271 178.618 176.300 0.077 0.000 1.133 174 R CA 2.003 58.149 56.100 0.076 0.000 0.935 174 R CB -0.343 29.993 30.300 0.060 0.000 0.853 174 R HN 0.348 nan 8.270 nan 0.000 0.433 175 K N 0.005 120.485 120.400 0.133 0.000 2.026 175 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 175 K C 1.716 178.367 176.600 0.085 0.000 1.048 175 K CA 1.817 58.180 56.287 0.126 0.000 0.929 175 K CB -0.815 31.808 32.500 0.205 0.000 0.713 175 K HN 0.369 nan 8.250 nan 0.000 0.439 176 W N 2.096 123.299 121.300 -0.162 0.000 2.318 176 W HA -0.196 4.464 4.660 -0.000 0.000 0.313 176 W C 1.561 177.868 176.519 -0.354 0.000 1.221 176 W CA 1.903 58.956 57.345 -0.487 0.000 1.266 176 W CB -0.960 28.254 29.460 -0.411 0.000 1.150 176 W HN 0.197 nan 8.180 nan 0.000 0.496 177 N N -0.173 118.414 118.700 -0.189 0.000 2.166 177 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 177 N C 2.020 177.383 175.510 -0.244 0.000 1.019 177 N CA 1.882 54.739 53.050 -0.321 0.000 0.856 177 N CB -1.054 37.318 38.487 -0.192 0.000 0.993 177 N HN 0.229 nan 8.380 nan 0.000 0.426 178 S N 0.695 116.311 115.700 -0.140 0.000 2.356 178 S HA 0.008 4.478 4.470 -0.000 0.000 0.223 178 S C 2.071 176.592 174.600 -0.132 0.000 1.032 178 S CA 0.659 58.791 58.200 -0.113 0.000 1.005 178 S CB -0.211 62.959 63.200 -0.051 0.000 0.867 178 S HN 0.226 nan 8.310 nan 0.000 0.449 179 L N 0.832 121.982 121.223 -0.122 0.000 2.046 179 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 179 L C 2.513 179.284 176.870 -0.165 0.000 1.077 179 L CA 1.158 55.934 54.840 -0.106 0.000 0.747 179 L CB -0.545 41.478 42.059 -0.061 0.000 0.896 179 L HN 0.350 nan 8.230 nan 0.000 0.432 180 L N -1.039 120.030 121.223 -0.257 0.000 2.027 180 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 180 L C 2.644 179.336 176.870 -0.298 0.000 1.074 180 L CA 1.486 56.153 54.840 -0.288 0.000 0.745 180 L CB -0.934 40.867 42.059 -0.430 0.000 0.898 180 L HN 0.218 nan 8.230 nan 0.000 0.433 181 T N -0.971 113.398 114.554 -0.309 0.000 2.699 181 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 181 T C 1.880 176.415 174.700 -0.276 0.000 1.036 181 T CA 2.006 63.912 62.100 -0.323 0.000 1.147 181 T CB -0.303 68.399 68.868 -0.277 0.000 0.862 181 T HN 0.364 nan 8.240 nan 0.000 0.446 182 T N 1.824 116.249 114.554 -0.216 0.000 2.746 182 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 182 T C 2.097 176.654 174.700 -0.239 0.000 1.039 182 T CA 0.870 62.862 62.100 -0.180 0.000 1.142 182 T CB -0.082 68.708 68.868 -0.130 0.000 0.866 182 T HN 0.197 nan 8.240 nan 0.000 0.444 183 K N 0.997 121.209 120.400 -0.314 0.000 2.025 183 K HA 0.101 4.421 4.320 -0.000 0.000 0.207 183 K C 2.308 178.484 176.600 -0.706 0.000 1.049 183 K CA 0.917 56.876 56.287 -0.547 0.000 0.933 183 K CB -0.742 31.443 32.500 -0.524 0.000 0.714 183 K HN 0.356 nan 8.250 nan 0.000 0.438 184 L N 0.358 121.324 121.223 -0.427 0.000 2.079 184 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 184 L C 2.529 179.403 176.870 0.006 0.000 1.081 184 L CA 1.315 56.043 54.840 -0.186 0.000 0.752 184 L CB -0.329 41.451 42.059 -0.466 0.000 0.896 184 L HN 0.166 nan 8.230 nan 0.000 0.433 185 R N -0.398 120.029 120.500 -0.122 0.000 2.148 185 R HA -0.171 4.169 4.340 -0.000 0.000 0.227 185 R C 2.211 178.529 176.300 0.029 0.000 1.103 185 R CA 1.077 57.184 56.100 0.011 0.000 0.983 185 R CB -0.159 30.108 30.300 -0.055 0.000 0.874 185 R HN 0.420 nan 8.270 nan 0.000 0.451 186 E N 0.245 120.391 120.200 -0.090 0.000 2.072 186 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 186 E C 1.232 177.926 176.600 0.158 0.000 0.985 186 E CA 1.024 57.399 56.400 -0.042 0.000 0.801 186 E CB 0.062 29.653 29.700 -0.183 0.000 0.750 186 E HN 0.178 nan 8.360 nan 0.000 0.452 187 F N 0.895 120.901 119.950 0.094 0.000 2.293 187 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 187 F C 2.390 178.246 175.800 0.093 0.000 1.086 187 F CA 0.675 58.732 58.000 0.096 0.000 1.375 187 F CB -1.226 37.847 39.000 0.121 0.000 1.045 187 F HN 0.100 nan 8.300 nan 0.000 0.516 188 A N -0.050 122.967 122.820 0.329 0.000 1.902 188 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 188 A C 2.289 179.940 177.584 0.112 0.000 1.181 188 A CA 1.862 54.010 52.037 0.186 0.000 0.623 188 A CB -0.844 18.310 19.000 0.256 0.000 0.818 188 A HN 0.419 nan 8.150 nan 0.000 0.443 189 E N -0.851 119.423 120.200 0.123 0.000 2.047 189 E HA -0.144 4.205 4.350 -0.000 0.000 0.191 189 E C 1.960 178.607 176.600 0.080 0.000 0.987 189 E CA 1.563 58.013 56.400 0.083 0.000 0.799 189 E CB -0.196 29.548 29.700 0.073 0.000 0.752 189 E HN 0.509 nan 8.360 nan 0.000 0.449 190 T N 1.593 116.217 114.554 0.118 0.000 2.759 190 T HA -0.149 4.200 4.350 -0.000 0.000 0.269 190 T C 1.860 176.590 174.700 0.050 0.000 1.042 190 T CA 1.164 63.320 62.100 0.094 0.000 1.140 190 T CB -0.143 68.808 68.868 0.139 0.000 0.864 190 T HN 0.149 nan 8.240 nan 0.000 0.455 191 L N 0.110 121.362 121.223 0.048 0.000 2.023 191 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 191 L C 2.919 179.786 176.870 -0.006 0.000 1.073 191 L CA 1.356 56.197 54.840 0.003 0.000 0.745 191 L CB -0.400 41.649 42.059 -0.017 0.000 0.900 191 L HN 0.125 nan 8.230 nan 0.000 0.435 192 R N -0.765 119.735 120.500 0.000 0.000 2.105 192 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 192 R C 2.261 178.562 176.300 0.001 0.000 1.135 192 R CA 1.901 57.998 56.100 -0.005 0.000 0.967 192 R CB -0.608 29.692 30.300 0.000 0.000 0.861 192 R HN 0.342 nan 8.270 nan 0.000 0.442 193 T N 0.703 115.264 114.554 0.012 0.000 2.674 193 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 193 T C 1.930 176.633 174.700 0.005 0.000 1.039 193 T CA 1.488 63.595 62.100 0.012 0.000 1.150 193 T CB -0.281 68.599 68.868 0.021 0.000 0.864 193 T HN 0.397 nan 8.240 nan 0.000 0.427 194 A N 0.905 123.727 122.820 0.003 0.000 1.972 194 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 194 A C 2.163 179.741 177.584 -0.011 0.000 1.169 194 A CA 1.139 53.173 52.037 -0.005 0.000 0.635 194 A CB -0.767 18.227 19.000 -0.010 0.000 0.810 194 A HN 0.502 nan 8.150 nan 0.000 0.446 195 L N -0.910 120.305 121.223 -0.013 0.000 2.478 195 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 195 L C 2.393 179.255 176.870 -0.014 0.000 1.140 195 L CA 0.844 55.673 54.840 -0.018 0.000 0.842 195 L CB -0.205 41.839 42.059 -0.025 0.000 0.953 195 L HN 0.438 nan 8.230 nan 0.000 0.452 196 K N 0.780 121.175 120.400 -0.009 0.000 2.025 196 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 196 K C 1.643 178.239 176.600 -0.007 0.000 1.049 196 K CA 1.581 57.864 56.287 -0.006 0.000 0.933 196 K CB 0.153 32.652 32.500 -0.002 0.000 0.714 196 K HN 0.396 nan 8.250 nan 0.000 0.438 197 E N -0.234 119.962 120.200 -0.006 0.000 2.190 197 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 197 E C 0.246 176.841 176.600 -0.009 0.000 0.978 197 E CA 0.449 56.845 56.400 -0.006 0.000 0.839 197 E CB 0.392 30.089 29.700 -0.005 0.000 0.787 197 E HN 0.201 nan 8.360 nan 0.000 0.473 198 R N 0.158 120.651 120.500 -0.012 0.000 2.892 198 R HA 0.452 4.792 4.340 -0.000 0.000 0.265 198 R C -0.546 175.743 176.300 -0.018 0.000 1.025 198 R CA -0.637 55.455 56.100 -0.014 0.000 0.982 198 R CB 1.718 32.009 30.300 -0.015 0.000 1.185 198 R HN -0.149 nan 8.270 nan 0.000 0.484 199 S N 0.003 115.691 115.700 -0.019 0.000 2.610 199 S HA 0.305 4.775 4.470 -0.000 0.000 0.273 199 S C 1.273 175.857 174.600 -0.027 0.000 1.274 199 S CA 0.027 58.214 58.200 -0.023 0.000 1.023 199 S CB 1.365 64.552 63.200 -0.021 0.000 0.962 199 S HN 0.691 nan 8.310 nan 0.000 0.523 200 A N 2.593 125.394 122.820 -0.032 0.000 1.986 200 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 200 A C 1.408 178.970 177.584 -0.036 0.000 1.171 200 A CA 2.350 54.364 52.037 -0.038 0.000 0.640 200 A CB -0.935 18.038 19.000 -0.045 0.000 0.811 200 A HN 0.957 nan 8.150 nan 0.000 0.451 201 D N -0.684 119.697 120.400 -0.031 0.000 2.349 201 D HA 0.013 4.653 4.640 -0.000 0.000 0.215 201 D C 0.419 176.704 176.300 -0.025 0.000 1.016 201 D CA 0.130 54.112 54.000 -0.028 0.000 0.870 201 D CB -0.320 40.465 40.800 -0.026 0.000 0.917 201 D HN 0.310 nan 8.370 nan 0.000 0.524 202 D N 1.004 121.390 120.400 -0.024 0.000 2.458 202 D HA -0.085 4.555 4.640 -0.000 0.000 0.243 202 D C 1.492 177.779 176.300 -0.022 0.000 1.146 202 D CA 0.434 54.422 54.000 -0.021 0.000 0.877 202 D CB 1.271 42.060 40.800 -0.019 0.000 1.176 202 D HN 0.115 nan 8.370 nan 0.000 0.461 203 S N 4.420 120.108 115.700 -0.020 0.000 2.428 203 S HA -0.233 4.236 4.470 -0.000 0.000 0.240 203 S C 2.057 176.644 174.600 -0.023 0.000 1.036 203 S CA 0.515 58.703 58.200 -0.020 0.000 1.009 203 S CB -0.184 63.006 63.200 -0.017 0.000 0.803 203 S HN 0.613 nan 8.310 nan 0.000 0.486 204 I N 1.814 122.371 120.570 -0.021 0.000 2.226 204 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 204 I C 2.333 178.432 176.117 -0.030 0.000 1.100 204 I CA 0.962 62.249 61.300 -0.023 0.000 1.374 204 I CB -1.190 36.799 38.000 -0.019 0.000 1.057 204 I HN 0.325 nan 8.210 nan 0.000 0.413 205 I N 0.222 120.773 120.570 -0.031 0.000 2.353 205 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 205 I C 2.719 178.810 176.117 -0.044 0.000 1.119 205 I CA 0.972 62.248 61.300 -0.039 0.000 1.417 205 I CB -1.295 36.682 38.000 -0.038 0.000 1.078 205 I HN 0.018 nan 8.210 nan 0.000 0.421 206 V N 0.819 120.710 119.914 -0.038 0.000 2.343 206 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 206 V C 2.570 178.640 176.094 -0.040 0.000 1.051 206 V CA 2.265 64.543 62.300 -0.038 0.000 1.036 206 V CB -1.146 30.659 31.823 -0.031 0.000 0.654 206 V HN 0.412 nan 8.190 nan 0.000 0.451 207 T N 0.309 114.840 114.554 -0.037 0.000 2.737 207 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 207 T C 1.914 176.581 174.700 -0.055 0.000 1.038 207 T CA 1.582 63.659 62.100 -0.038 0.000 1.144 207 T CB -0.364 68.486 68.868 -0.030 0.000 0.866 207 T HN 0.241 nan 8.240 nan 0.000 0.434 208 L N 1.526 122.711 121.223 -0.063 0.000 2.043 208 L HA -0.071 4.268 4.340 -0.000 0.000 0.212 208 L C 2.415 179.207 176.870 -0.130 0.000 1.075 208 L CA 1.734 56.518 54.840 -0.093 0.000 0.752 208 L CB -0.572 41.440 42.059 -0.079 0.000 0.891 208 L HN 0.132 nan 8.230 nan 0.000 0.432 209 R N -0.843 119.598 120.500 -0.099 0.000 2.120 209 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 209 R C 2.196 178.444 176.300 -0.086 0.000 1.123 209 R CA 1.436 57.477 56.100 -0.098 0.000 0.975 209 R CB -0.284 29.977 30.300 -0.066 0.000 0.866 209 R HN 0.541 nan 8.270 nan 0.000 0.446 210 E N 1.028 121.188 120.200 -0.067 0.000 2.107 210 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 210 E C 1.800 178.370 176.600 -0.049 0.000 0.982 210 E CA 0.911 57.285 56.400 -0.044 0.000 0.809 210 E CB 0.212 29.893 29.700 -0.032 0.000 0.756 210 E HN 0.366 nan 8.360 nan 0.000 0.459 211 Q N -0.263 119.490 119.800 -0.079 0.000 2.170 211 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 211 Q C 2.142 178.061 176.000 -0.136 0.000 0.976 211 Q CA 1.361 57.115 55.803 -0.080 0.000 0.858 211 Q CB -0.044 28.639 28.738 -0.092 0.000 0.907 211 Q HN 0.393 nan 8.270 nan 0.000 0.433 212 M N 0.195 119.642 119.600 -0.255 0.000 2.156 212 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 212 M C 2.156 178.424 176.300 -0.052 0.000 1.067 212 M CA 1.444 56.497 55.300 -0.412 0.000 1.131 212 M CB -0.081 32.172 32.600 -0.577 0.000 1.368 212 M HN 0.179 nan 8.290 nan 0.000 0.416 213 Q N -0.170 119.629 119.800 -0.001 0.000 2.030 213 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 213 Q C 2.134 178.225 176.000 0.151 0.000 0.986 213 Q CA 1.750 57.605 55.803 0.087 0.000 0.843 213 Q CB -0.411 28.361 28.738 0.056 0.000 0.904 213 Q HN 0.469 nan 8.270 nan 0.000 0.420 214 R N 0.780 121.346 120.500 0.110 0.000 2.096 214 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 214 R C 2.080 178.515 176.300 0.225 0.000 1.139 214 R CA 1.847 58.044 56.100 0.162 0.000 0.952 214 R CB -0.069 30.288 30.300 0.094 0.000 0.854 214 R HN 0.115 nan 8.270 nan 0.000 0.436 215 E N 0.393 120.703 120.200 0.182 0.000 2.106 215 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 215 E C 1.834 178.598 176.600 0.272 0.000 0.984 215 E CA 1.365 57.908 56.400 0.239 0.000 0.806 215 E CB -0.115 29.764 29.700 0.297 0.000 0.750 215 E HN 0.463 nan 8.360 nan 0.000 0.458 216 I N -0.222 120.519 120.570 0.286 0.000 2.179 216 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 216 I C 2.035 178.269 176.117 0.195 0.000 1.088 216 I CA 0.982 62.420 61.300 0.230 0.000 1.357 216 I CB -0.292 37.833 38.000 0.209 0.000 1.051 216 I HN 0.151 nan 8.210 nan 0.000 0.409 217 F N 1.659 121.687 119.950 0.130 0.000 2.146 217 F HA -0.181 4.345 4.527 -0.000 0.000 0.298 217 F C 2.711 178.625 175.800 0.189 0.000 1.096 217 F CA 1.527 59.616 58.000 0.148 0.000 1.275 217 F CB -0.318 38.771 39.000 0.147 0.000 1.008 217 F HN -0.164 nan 8.300 nan 0.000 0.480 218 R N 0.523 121.128 120.500 0.176 0.000 2.080 218 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 218 R C 2.321 178.655 176.300 0.056 0.000 1.137 218 R CA 2.214 58.375 56.100 0.101 0.000 0.943 218 R CB -0.717 29.688 30.300 0.175 0.000 0.846 218 R HN 0.407 nan 8.270 nan 0.000 0.431 219 L N 0.141 121.448 121.223 0.140 0.000 2.083 219 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 219 L C 2.732 179.819 176.870 0.361 0.000 1.083 219 L CA 1.371 56.356 54.840 0.241 0.000 0.752 219 L CB -0.309 41.889 42.059 0.231 0.000 0.899 219 L HN 0.346 nan 8.230 nan 0.000 0.433 220 M N -0.472 119.270 119.600 0.236 0.000 2.117 220 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 220 M C 2.532 178.976 176.300 0.240 0.000 1.065 220 M CA 2.019 57.547 55.300 0.381 0.000 1.114 220 M CB -0.384 32.270 32.600 0.090 0.000 1.361 220 M HN 0.385 nan 8.290 nan 0.000 0.408 221 S N 0.412 116.067 115.700 -0.075 0.000 2.500 221 S HA -0.064 4.406 4.470 -0.000 0.000 0.239 221 S C 1.608 176.171 174.600 -0.062 0.000 0.989 221 S CA 0.739 58.871 58.200 -0.113 0.000 0.951 221 S CB -0.718 62.288 63.200 -0.322 0.000 0.759 221 S HN 0.499 nan 8.310 nan 0.000 0.523 222 L N -1.249 119.957 121.223 -0.028 0.000 2.270 222 L HA 0.208 4.548 4.340 -0.000 0.000 0.210 222 L C 1.584 178.136 176.870 -0.530 0.000 1.104 222 L CA 0.860 55.560 54.840 -0.234 0.000 0.804 222 L CB -0.301 41.610 42.059 -0.248 0.000 0.937 222 L HN 0.316 nan 8.230 nan 0.000 0.450 223 F N -1.241 118.518 119.950 -0.319 0.000 2.717 223 F HA 0.291 4.817 4.527 -0.000 0.000 0.295 223 F C 0.694 176.172 175.800 -0.537 0.000 1.117 223 F CA 0.228 57.867 58.000 -0.602 0.000 1.361 223 F CB 0.363 38.511 39.000 -1.421 0.000 1.112 223 F HN -0.126 nan 8.300 nan 0.000 0.594 224 M N -0.180 119.320 119.600 -0.168 0.000 2.413 224 M HA 0.218 4.698 4.480 -0.000 0.000 0.287 224 M C -1.605 174.705 176.300 0.018 0.000 1.186 224 M CA -0.743 54.535 55.300 -0.036 0.000 0.927 224 M CB 2.475 35.178 32.600 0.171 0.000 1.715 224 M HN -0.276 nan 8.290 nan 0.000 0.478 225 D N 2.298 122.663 120.400 -0.057 0.000 2.339 225 D HA 0.323 4.963 4.640 -0.000 0.000 0.245 225 D C -0.370 175.697 176.300 -0.388 0.000 1.115 225 D CA -0.171 53.768 54.000 -0.101 0.000 0.917 225 D CB 1.539 42.327 40.800 -0.020 0.000 1.192 225 D HN 0.558 nan 8.370 nan 0.000 0.428 226 I N 1.506 121.807 120.570 -0.448 0.000 2.692 226 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 226 I C -2.111 173.667 176.117 -0.564 0.000 1.159 226 I CA -1.502 59.329 61.300 -0.782 0.000 1.423 226 I CB 0.786 38.764 38.000 -0.038 0.000 1.380 226 I HN 0.045 nan 8.210 nan 0.000 0.580 227 P HA -0.035 nan 4.420 nan 0.000 0.266 227 P C -2.051 175.120 177.300 -0.215 0.000 1.186 227 P CA -0.575 62.127 63.100 -0.663 0.000 0.767 227 P CB -0.070 31.380 31.700 -0.417 0.000 0.820 228 P HA -0.057 nan 4.420 nan 0.000 0.230 228 P C -0.103 177.210 177.300 0.023 0.000 1.158 228 P CA 1.088 64.173 63.100 -0.025 0.000 0.769 228 P CB 0.169 31.865 31.700 -0.007 0.000 0.807 229 V N -4.581 115.362 119.914 0.049 0.000 3.049 229 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 229 V C -0.566 175.626 176.094 0.163 0.000 1.148 229 V CA -1.292 61.074 62.300 0.109 0.000 0.990 229 V CB 1.811 33.725 31.823 0.152 0.000 1.039 229 V HN -0.209 nan 8.190 nan 0.000 0.430 230 Q N 2.394 122.284 119.800 0.149 0.000 2.312 230 Q HA 0.388 4.728 4.340 -0.000 0.000 0.236 230 Q C -1.840 174.265 176.000 0.175 0.000 0.965 230 Q CA -1.465 54.435 55.803 0.162 0.000 0.894 230 Q CB 1.368 30.169 28.738 0.105 0.000 1.225 230 Q HN 0.590 nan 8.270 nan 0.000 0.478 231 P HA -0.228 nan 4.420 nan 0.000 0.217 231 P C 0.140 177.501 177.300 0.102 0.000 1.148 231 P CA 1.470 64.660 63.100 0.151 0.000 0.834 231 P CB 0.266 31.990 31.700 0.040 0.000 0.783 232 N N -1.249 117.490 118.700 0.065 0.000 2.203 232 N HA 0.020 4.760 4.740 -0.000 0.000 0.207 232 N C 0.283 175.819 175.510 0.044 0.000 1.130 232 N CA 0.089 53.164 53.050 0.042 0.000 0.861 232 N CB 0.435 38.931 38.487 0.016 0.000 1.005 232 N HN 0.337 nan 8.380 nan 0.000 0.507 233 E N 1.267 121.510 120.200 0.071 0.000 2.283 233 E HA 0.109 4.459 4.350 -0.000 0.000 0.278 233 E C -0.446 176.193 176.600 0.066 0.000 1.027 233 E CA -0.408 56.033 56.400 0.067 0.000 0.843 233 E CB 0.998 30.750 29.700 0.085 0.000 1.062 233 E HN 0.077 nan 8.360 nan 0.000 0.401 234 Q N 2.591 122.406 119.800 0.026 0.000 2.373 234 Q HA 0.239 4.579 4.340 -0.000 0.000 0.255 234 Q C -0.635 175.399 176.000 0.057 0.000 0.980 234 Q CA -0.024 55.755 55.803 -0.039 0.000 0.882 234 Q CB 0.577 29.291 28.738 -0.041 0.000 1.249 234 Q HN 0.378 nan 8.270 nan 0.000 0.438 235 F N -2.022 117.945 119.950 0.030 0.000 2.620 235 F HA 0.686 5.213 4.527 -0.000 0.000 0.320 235 F C -0.671 175.165 175.800 0.061 0.000 1.069 235 F CA -1.168 56.843 58.000 0.019 0.000 0.953 235 F CB 1.350 40.322 39.000 -0.047 0.000 1.322 235 F HN 0.156 nan 8.300 nan 0.000 0.479 236 T N 1.955 116.789 114.554 0.466 0.000 2.809 236 T HA 0.294 4.644 4.350 -0.000 0.000 0.284 236 T C -2.178 172.823 174.700 0.502 0.000 0.992 236 T CA -0.059 62.264 62.100 0.372 0.000 0.957 236 T CB 0.550 69.543 68.868 0.209 0.000 0.942 236 T HN 0.672 nan 8.240 nan 0.000 0.439 237 W N 4.093 125.577 121.300 0.308 0.000 2.538 237 W HA 0.513 5.173 4.660 -0.000 0.000 0.322 237 W C -0.794 175.890 176.519 0.275 0.000 1.028 237 W CA -1.236 56.249 57.345 0.234 0.000 1.228 237 W CB 0.780 30.369 29.460 0.216 0.000 1.356 237 W HN 0.571 nan 8.180 nan 0.000 0.452 238 E N 5.767 125.983 120.200 0.028 0.000 2.191 238 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 238 E C -1.044 175.402 176.600 -0.257 0.000 0.972 238 E CA -0.697 55.641 56.400 -0.105 0.000 0.804 238 E CB 1.884 31.579 29.700 -0.009 0.000 1.110 238 E HN 0.411 nan 8.360 nan 0.000 0.394 239 Y N -1.235 118.768 120.300 -0.496 0.000 2.840 239 Y HA 0.683 5.233 4.550 -0.000 0.000 0.324 239 Y C -1.634 174.129 175.900 -0.228 0.000 1.378 239 Y CA -1.260 56.591 58.100 -0.416 0.000 1.077 239 Y CB 0.665 38.669 38.460 -0.760 0.000 1.361 239 Y HN 0.176 nan 8.280 nan 0.000 0.459 240 V N 2.090 121.956 119.914 -0.079 0.000 2.638 240 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 240 V C -0.895 175.234 176.094 0.057 0.000 1.052 240 V CA -0.681 61.542 62.300 -0.128 0.000 0.885 240 V CB 1.415 33.206 31.823 -0.052 0.000 0.999 240 V HN 0.917 nan 8.190 nan 0.000 0.424 241 D N 3.143 123.546 120.400 0.005 0.000 2.440 241 D HA 0.257 4.897 4.640 -0.000 0.000 0.269 241 D C 0.717 177.065 176.300 0.080 0.000 1.249 241 D CA -0.561 53.512 54.000 0.122 0.000 1.055 241 D CB 0.848 41.732 40.800 0.139 0.000 1.104 241 D HN 0.352 nan 8.370 nan 0.000 0.561 242 K N -1.092 119.359 120.400 0.086 0.000 2.439 242 K HA -0.028 4.292 4.320 -0.000 0.000 0.197 242 K C 0.261 176.884 176.600 0.038 0.000 1.041 242 K CA 0.607 56.933 56.287 0.064 0.000 0.970 242 K CB 0.040 32.580 32.500 0.068 0.000 0.773 242 K HN 0.359 nan 8.250 nan 0.000 0.479 243 D N 0.400 120.816 120.400 0.027 0.000 2.339 243 D HA 0.007 4.647 4.640 -0.000 0.000 0.217 243 D C 0.068 176.356 176.300 -0.019 0.000 1.050 243 D CA 0.255 54.259 54.000 0.007 0.000 0.856 243 D CB 0.593 41.400 40.800 0.011 0.000 0.922 243 D HN -0.072 nan 8.370 nan 0.000 0.518 244 K N 0.069 120.451 120.400 -0.030 0.000 3.379 244 K HA -0.127 4.192 4.320 -0.000 0.000 0.300 244 K C 0.120 176.651 176.600 -0.115 0.000 1.302 244 K CA 0.392 56.645 56.287 -0.057 0.000 0.877 244 K CB -1.356 31.120 32.500 -0.039 0.000 1.343 244 K HN 0.151 nan 8.250 nan 0.000 0.488 245 K N 1.030 121.331 120.400 -0.166 0.000 2.130 245 K HA 0.443 4.763 4.320 -0.000 0.000 0.268 245 K C 0.357 176.634 176.600 -0.538 0.000 0.983 245 K CA -0.589 55.515 56.287 -0.305 0.000 0.893 245 K CB 0.751 33.083 32.500 -0.280 0.000 1.066 245 K HN 0.115 nan 8.250 nan 0.000 0.450 246 I N 4.506 124.735 120.570 -0.568 0.000 2.385 246 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 246 I C 0.169 175.786 176.117 -0.834 0.000 0.988 246 I CA -0.514 60.430 61.300 -0.594 0.000 1.265 246 I CB 0.862 38.670 38.000 -0.320 0.000 1.388 246 I HN 0.397 nan 8.210 nan 0.000 0.480 247 H N 3.142 121.874 119.070 -0.564 0.000 2.895 247 H HA 0.456 5.012 4.556 -0.000 0.000 0.373 247 H C -1.042 174.065 175.328 -0.369 0.000 1.174 247 H CA -0.704 55.039 56.048 -0.509 0.000 1.144 247 H CB 2.430 31.755 29.762 -0.730 0.000 1.793 247 H HN 0.379 nan 8.280 nan 0.000 0.551 248 T N 2.929 117.494 114.554 0.017 0.000 2.847 248 T HA 0.448 4.798 4.350 -0.000 0.000 0.291 248 T C 0.391 175.188 174.700 0.160 0.000 0.998 248 T CA -0.484 61.663 62.100 0.079 0.000 0.967 248 T CB 0.649 69.552 68.868 0.058 0.000 0.954 248 T HN 0.294 nan 8.240 nan 0.000 0.441 249 I N 3.206 123.925 120.570 0.248 0.000 2.354 249 I HA 0.432 4.601 4.170 -0.000 0.000 0.292 249 I C 0.098 176.338 176.117 0.205 0.000 0.989 249 I CA -0.784 60.660 61.300 0.241 0.000 1.188 249 I CB 1.633 39.797 38.000 0.272 0.000 1.342 249 I HN 0.300 nan 8.210 nan 0.000 0.457 250 K N 5.126 125.582 120.400 0.094 0.000 2.274 250 K HA 0.627 4.946 4.320 -0.000 0.000 0.262 250 K C -0.833 175.682 176.600 -0.142 0.000 0.961 250 K CA -0.178 56.095 56.287 -0.024 0.000 0.833 250 K CB 1.485 33.991 32.500 0.011 0.000 1.102 250 K HN 0.641 nan 8.250 nan 0.000 0.436 251 S N 1.723 117.122 115.700 -0.501 0.000 2.703 251 S HA 0.483 4.953 4.470 -0.000 0.000 0.273 251 S C -1.439 172.702 174.600 -0.765 0.000 1.178 251 S CA -0.591 57.325 58.200 -0.473 0.000 0.838 251 S CB 1.204 64.272 63.200 -0.220 0.000 1.178 251 S HN 0.711 nan 8.310 nan 0.000 0.494 252 T N -0.307 114.047 114.554 -0.332 0.000 2.924 252 T HA 0.669 5.019 4.350 -0.000 0.000 0.291 252 T C -2.454 172.335 174.700 0.148 0.000 1.045 252 T CA -1.795 60.240 62.100 -0.109 0.000 1.015 252 T CB 1.298 70.169 68.868 0.005 0.000 1.103 252 T HN 0.270 nan 8.240 nan 0.000 0.496 253 P HA -0.011 nan 4.420 nan 0.000 0.215 253 P C 1.692 179.141 177.300 0.248 0.000 1.153 253 P CA 0.949 64.213 63.100 0.274 0.000 0.853 253 P CB -0.029 31.793 31.700 0.203 0.000 0.788 254 L N -0.652 120.677 121.223 0.176 0.000 2.046 254 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 254 L C 2.596 179.546 176.870 0.134 0.000 1.077 254 L CA 1.556 56.473 54.840 0.128 0.000 0.747 254 L CB -0.798 41.301 42.059 0.066 0.000 0.896 254 L HN 0.053 nan 8.230 nan 0.000 0.432 255 E N -0.021 120.262 120.200 0.138 0.000 2.107 255 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 255 E C 2.200 178.935 176.600 0.224 0.000 0.982 255 E CA 0.898 57.377 56.400 0.131 0.000 0.809 255 E CB -0.092 29.666 29.700 0.096 0.000 0.756 255 E HN 0.375 nan 8.360 nan 0.000 0.459 256 F N 1.313 121.368 119.950 0.175 0.000 2.161 256 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 256 F C 2.143 178.087 175.800 0.241 0.000 1.089 256 F CA 1.554 59.733 58.000 0.298 0.000 1.282 256 F CB -0.282 38.889 39.000 0.286 0.000 1.010 256 F HN 0.111 nan 8.300 nan 0.000 0.485 257 A N -1.246 121.783 122.820 0.348 0.000 2.019 257 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 257 A C 2.256 179.900 177.584 0.100 0.000 1.164 257 A CA 2.056 54.228 52.037 0.225 0.000 0.644 257 A CB -0.816 18.295 19.000 0.185 0.000 0.805 257 A HN 0.440 nan 8.150 nan 0.000 0.449 258 S N -1.188 114.549 115.700 0.061 0.000 2.433 258 S HA 0.024 4.494 4.470 -0.000 0.000 0.216 258 S C 1.916 176.467 174.600 -0.082 0.000 1.031 258 S CA 0.834 59.033 58.200 -0.002 0.000 0.931 258 S CB -0.199 62.999 63.200 -0.004 0.000 0.875 258 S HN 0.628 nan 8.310 nan 0.000 0.553 259 K N -0.043 120.282 120.400 -0.125 0.000 2.103 259 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 259 K C 1.318 177.550 176.600 -0.614 0.000 1.048 259 K CA 1.655 57.732 56.287 -0.351 0.000 0.930 259 K CB -0.103 32.175 32.500 -0.370 0.000 0.716 259 K HN 0.424 nan 8.250 nan 0.000 0.444 260 Y N -1.821 118.262 120.300 -0.361 0.000 2.607 260 Y HA 0.301 4.851 4.550 -0.000 0.000 0.276 260 Y C 1.909 177.593 175.900 -0.360 0.000 1.117 260 Y CA 0.224 58.032 58.100 -0.487 0.000 1.273 260 Y CB 0.136 37.992 38.460 -1.006 0.000 1.282 260 Y HN 0.044 nan 8.280 nan 0.000 0.514 261 A N 0.020 122.757 122.820 -0.138 0.000 2.169 261 A HA 0.071 4.391 4.320 -0.000 0.000 0.212 261 A C 0.833 178.434 177.584 0.029 0.000 1.153 261 A CA 0.424 52.470 52.037 0.015 0.000 0.756 261 A CB -0.237 18.848 19.000 0.141 0.000 0.813 261 A HN 0.200 nan 8.150 nan 0.000 0.471 262 K N -1.316 119.072 120.400 -0.020 0.000 3.117 262 K HA -0.161 4.158 4.320 -0.000 0.000 0.269 262 K C -0.369 176.253 176.600 0.035 0.000 1.098 262 K CA 0.571 56.851 56.287 -0.010 0.000 0.785 262 K CB -2.402 30.093 32.500 -0.009 0.000 1.242 262 K HN 0.539 nan 8.250 nan 0.000 0.491 263 L N 1.421 122.679 121.223 0.059 0.000 2.275 263 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 263 L C -0.315 176.588 176.870 0.055 0.000 1.046 263 L CA -0.243 54.650 54.840 0.088 0.000 0.805 263 L CB 1.161 43.301 42.059 0.135 0.000 1.193 263 L HN 0.045 nan 8.230 nan 0.000 0.426 264 D N 6.919 127.350 120.400 0.052 0.000 2.461 264 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 264 D C -1.931 174.393 176.300 0.039 0.000 1.094 264 D CA -2.048 51.969 54.000 0.029 0.000 0.868 264 D CB 2.007 42.818 40.800 0.017 0.000 1.062 264 D HN 0.255 nan 8.370 nan 0.000 0.530 265 P HA -0.031 nan 4.420 nan 0.000 0.229 265 P C 0.780 178.091 177.300 0.018 0.000 1.150 265 P CA 0.613 63.725 63.100 0.021 0.000 0.765 265 P CB 0.407 32.093 31.700 -0.023 0.000 0.783 266 S N -1.763 113.941 115.700 0.007 0.000 2.528 266 S HA -0.044 4.426 4.470 -0.000 0.000 0.219 266 S C 1.797 176.386 174.600 -0.020 0.000 0.985 266 S CA 1.284 59.480 58.200 -0.007 0.000 0.914 266 S CB -0.684 62.512 63.200 -0.008 0.000 0.776 266 S HN 0.392 nan 8.310 nan 0.000 0.526 267 T N 0.123 114.673 114.554 -0.007 0.000 3.010 267 T HA 0.135 4.484 4.350 -0.000 0.000 0.252 267 T C -2.286 172.380 174.700 -0.056 0.000 1.047 267 T CA -0.243 61.840 62.100 -0.028 0.000 1.140 267 T CB -1.160 67.704 68.868 -0.006 0.000 0.885 267 T HN 0.155 nan 8.240 nan 0.000 0.464 268 P HA 0.379 nan 4.420 nan 0.000 0.271 268 P C -0.455 176.763 177.300 -0.136 0.000 1.220 268 P CA -0.016 63.049 63.100 -0.059 0.000 0.768 268 P CB 1.430 33.161 31.700 0.052 0.000 0.848 269 V N 0.139 119.921 119.914 -0.220 0.000 2.962 269 V HA 0.636 4.756 4.120 -0.000 0.000 0.313 269 V C -0.292 175.733 176.094 -0.116 0.000 1.099 269 V CA -0.904 61.209 62.300 -0.313 0.000 0.971 269 V CB 2.004 33.344 31.823 -0.804 0.000 1.028 269 V HN 0.387 nan 8.190 nan 0.000 0.430 270 S N 3.957 119.683 115.700 0.045 0.000 2.462 270 S HA 0.763 5.232 4.470 -0.000 0.000 0.294 270 S C -0.433 174.363 174.600 0.326 0.000 1.144 270 S CA -0.572 57.750 58.200 0.204 0.000 1.088 270 S CB 0.947 64.367 63.200 0.366 0.000 1.009 270 S HN 0.663 nan 8.310 nan 0.000 0.484 271 L N 3.545 124.921 121.223 0.254 0.000 2.334 271 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 271 L C -0.451 176.514 176.870 0.159 0.000 1.020 271 L CA -0.742 54.237 54.840 0.232 0.000 0.812 271 L CB 1.556 43.721 42.059 0.177 0.000 1.264 271 L HN 0.572 nan 8.230 nan 0.000 0.439 272 I N 1.746 122.382 120.570 0.110 0.000 2.802 272 I HA 0.280 4.450 4.170 -0.000 0.000 0.298 272 I C -1.036 175.111 176.117 0.049 0.000 1.176 272 I CA -0.477 60.834 61.300 0.018 0.000 1.025 272 I CB 2.754 40.648 38.000 -0.178 0.000 1.243 272 I HN 0.615 nan 8.210 nan 0.000 0.424 273 N N 5.029 123.751 118.700 0.037 0.000 2.707 273 N HA 0.166 4.906 4.740 -0.000 0.000 0.235 273 N C -1.624 173.997 175.510 0.185 0.000 1.028 273 N CA -0.228 52.859 53.050 0.061 0.000 0.906 273 N CB 0.643 39.070 38.487 -0.101 0.000 1.131 273 N HN 0.485 nan 8.380 nan 0.000 0.509 274 D N 4.554 125.104 120.400 0.251 0.000 2.438 274 D HA 0.329 4.969 4.640 -0.000 0.000 0.257 274 D C -2.027 174.394 176.300 0.202 0.000 1.148 274 D CA -2.211 51.925 54.000 0.228 0.000 0.902 274 D CB 1.587 42.512 40.800 0.208 0.000 1.062 274 D HN 0.306 nan 8.370 nan 0.000 0.518 275 P HA -0.021 nan 4.420 nan 0.000 0.234 275 P C 0.865 178.097 177.300 -0.113 0.000 1.162 275 P CA 0.532 63.644 63.100 0.020 0.000 0.759 275 P CB 0.124 31.855 31.700 0.053 0.000 0.813 276 R N -1.703 118.709 120.500 -0.148 0.000 2.240 276 R HA 0.065 4.405 4.340 -0.000 0.000 0.203 276 R C 0.211 176.149 176.300 -0.604 0.000 1.011 276 R CA 0.581 56.452 56.100 -0.383 0.000 1.007 276 R CB -0.293 29.697 30.300 -0.516 0.000 0.911 276 R HN 0.444 nan 8.270 nan 0.000 0.468 277 H N -0.282 118.732 119.070 -0.094 0.000 2.797 277 H HA 0.298 4.854 4.556 -0.000 0.000 0.372 277 H C -2.397 172.803 175.328 -0.214 0.000 1.168 277 H CA -2.434 53.550 56.048 -0.107 0.000 1.163 277 H CB 1.223 30.959 29.762 -0.044 0.000 1.778 277 H HN -0.140 nan 8.280 nan 0.000 0.551 278 P HA -0.050 nan 4.420 nan 0.000 0.269 278 P C -0.862 176.384 177.300 -0.091 0.000 1.209 278 P CA 0.117 63.118 63.100 -0.163 0.000 0.776 278 P CB 0.660 32.324 31.700 -0.060 0.000 0.876 279 Y N 0.239 120.562 120.300 0.037 0.000 2.326 279 Y HA 0.392 4.942 4.550 -0.000 0.000 0.333 279 Y C 2.098 178.007 175.900 0.014 0.000 1.240 279 Y CA 0.951 59.068 58.100 0.029 0.000 1.365 279 Y CB -0.058 38.417 38.460 0.025 0.000 1.289 279 Y HN 0.800 nan 8.280 nan 0.000 0.548 280 G N 0.511 109.422 108.800 0.185 0.000 2.195 280 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 280 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 280 G C 0.203 175.115 174.900 0.020 0.000 0.984 280 G CA -0.363 44.781 45.100 0.074 0.000 0.633 280 G HN 0.359 nan 8.290 nan 0.000 0.525 281 K N -0.128 120.296 120.400 0.039 0.000 2.095 281 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 281 K C -0.165 176.419 176.600 -0.026 0.000 0.977 281 K CA -0.879 55.404 56.287 -0.006 0.000 0.900 281 K CB 1.689 34.191 32.500 0.003 0.000 1.060 281 K HN 0.099 nan 8.250 nan 0.000 0.449 282 L N 2.352 123.534 121.223 -0.068 0.000 2.312 282 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 282 L C -0.134 176.707 176.870 -0.049 0.000 1.070 282 L CA -0.155 54.640 54.840 -0.075 0.000 0.805 282 L CB 0.759 42.745 42.059 -0.121 0.000 1.174 282 L HN 0.454 nan 8.230 nan 0.000 0.434 283 I N 3.555 124.124 120.570 -0.001 0.000 2.474 283 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 283 I C -0.395 175.688 176.117 -0.057 0.000 1.005 283 I CA -0.720 60.562 61.300 -0.030 0.000 1.113 283 I CB 1.784 39.817 38.000 0.055 0.000 1.289 283 I HN 0.483 nan 8.210 nan 0.000 0.436 284 K N 6.792 127.130 120.400 -0.104 0.000 2.426 284 K HA 0.506 4.826 4.320 -0.000 0.000 0.254 284 K C -1.284 175.232 176.600 -0.140 0.000 0.936 284 K CA -0.654 55.552 56.287 -0.134 0.000 0.801 284 K CB 1.423 33.859 32.500 -0.107 0.000 1.139 284 K HN 0.423 nan 8.250 nan 0.000 0.424 285 I N 3.661 124.135 120.570 -0.159 0.000 2.291 285 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 285 I C 0.224 176.255 176.117 -0.144 0.000 1.064 285 I CA -0.446 60.765 61.300 -0.148 0.000 1.269 285 I CB 0.337 38.264 38.000 -0.122 0.000 1.418 285 I HN 0.755 nan 8.210 nan 0.000 0.485 286 D N 5.617 125.915 120.400 -0.170 0.000 2.472 286 D HA 0.034 4.674 4.640 -0.000 0.000 0.237 286 D C 1.140 177.375 176.300 -0.107 0.000 1.141 286 D CA 0.540 54.452 54.000 -0.146 0.000 0.875 286 D CB 0.616 41.300 40.800 -0.194 0.000 1.192 286 D HN 0.500 nan 8.370 nan 0.000 0.450 287 R N -0.428 120.054 120.500 -0.031 0.000 4.108 287 R HA -0.274 4.065 4.340 -0.000 0.000 0.432 287 R C 0.303 176.697 176.300 0.158 0.000 0.892 287 R CA 0.932 57.078 56.100 0.076 0.000 1.711 287 R CB -1.596 28.733 30.300 0.049 0.000 2.361 287 R HN 0.427 nan 8.270 nan 0.000 0.497 288 L N 0.866 122.104 121.223 0.025 0.000 2.559 288 L HA 0.348 4.688 4.340 -0.000 0.000 0.274 288 L C 0.715 177.507 176.870 -0.131 0.000 1.205 288 L CA 1.876 56.697 54.840 -0.031 0.000 0.907 288 L CB 0.784 42.800 42.059 -0.071 0.000 1.153 288 L HN 0.302 nan 8.230 nan 0.000 0.490 289 G N 3.544 112.124 108.800 -0.368 0.000 2.428 289 G HA2 0.320 4.280 3.960 -0.000 0.000 0.304 289 G HA3 0.320 4.280 3.960 -0.000 0.000 0.304 289 G C -0.546 173.850 174.900 -0.840 0.000 1.303 289 G CA 0.130 44.858 45.100 -0.619 0.000 0.825 289 G HN 0.726 nan 8.290 nan 0.000 0.484 290 N N -2.597 115.700 118.700 -0.670 0.000 2.357 290 N HA 0.076 4.816 4.740 -0.000 0.000 0.260 290 N C -0.125 175.295 175.510 -0.149 0.000 1.035 290 N CA 0.567 53.393 53.050 -0.374 0.000 0.839 290 N CB 0.716 39.137 38.487 -0.110 0.000 1.723 290 N HN 0.506 nan 8.380 nan 0.000 0.617 291 V N 3.208 123.096 119.914 -0.044 0.000 2.385 291 V HA 0.297 4.417 4.120 -0.000 0.000 0.269 291 V C 0.136 176.358 176.094 0.214 0.000 1.043 291 V CA -0.871 61.490 62.300 0.101 0.000 0.906 291 V CB 0.954 32.817 31.823 0.067 0.000 0.995 291 V HN 0.311 nan 8.190 nan 0.000 0.467 292 L N 5.925 127.332 121.223 0.307 0.000 2.601 292 L HA 0.394 4.734 4.340 -0.000 0.000 0.277 292 L C 1.279 178.227 176.870 0.131 0.000 1.219 292 L CA 1.930 56.924 54.840 0.257 0.000 0.915 292 L CB -0.043 42.082 42.059 0.111 0.000 1.160 292 L HN 0.995 nan 8.230 nan 0.000 0.494 293 G N 2.464 111.337 108.800 0.122 0.000 2.179 293 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 293 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 293 G C 0.616 175.544 174.900 0.047 0.000 0.977 293 G CA 0.289 45.423 45.100 0.057 0.000 0.641 293 G HN 1.222 nan 8.290 nan 0.000 0.533 294 G N -0.600 108.240 108.800 0.066 0.000 2.570 294 G HA2 0.455 4.415 3.960 -0.000 0.000 0.276 294 G HA3 0.455 4.415 3.960 -0.000 0.000 0.276 294 G C -0.169 174.740 174.900 0.016 0.000 1.346 294 G CA 0.119 45.233 45.100 0.024 0.000 1.034 294 G HN 0.245 nan 8.290 nan 0.000 0.512 295 D N -0.008 120.390 120.400 -0.005 0.000 2.341 295 D HA 0.435 5.075 4.640 -0.000 0.000 0.245 295 D C 0.690 176.979 176.300 -0.019 0.000 1.106 295 D CA 0.232 54.227 54.000 -0.009 0.000 0.905 295 D CB 1.501 42.294 40.800 -0.011 0.000 1.202 295 D HN 0.457 nan 8.370 nan 0.000 0.426 296 A N 1.288 124.094 122.820 -0.025 0.000 2.287 296 A HA 0.366 4.685 4.320 -0.000 0.000 0.273 296 A C -0.043 177.486 177.584 -0.092 0.000 1.091 296 A CA -0.633 51.373 52.037 -0.051 0.000 0.817 296 A CB 0.621 19.592 19.000 -0.048 0.000 1.069 296 A HN 0.357 nan 8.150 nan 0.000 0.492 297 V N 2.731 122.555 119.914 -0.149 0.000 2.427 297 V HA 0.228 4.348 4.120 -0.000 0.000 0.268 297 V C -0.217 175.647 176.094 -0.383 0.000 1.046 297 V CA 0.195 62.335 62.300 -0.268 0.000 0.970 297 V CB -0.084 31.566 31.823 -0.289 0.000 1.001 297 V HN 0.536 nan 8.190 nan 0.000 0.476 298 I N 5.898 126.244 120.570 -0.374 0.000 2.533 298 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 298 I C -0.900 175.089 176.117 -0.214 0.000 1.056 298 I CA -0.621 60.524 61.300 -0.259 0.000 1.057 298 I CB 2.015 40.005 38.000 -0.017 0.000 1.240 298 I HN 0.482 nan 8.210 nan 0.000 0.423 299 Y N 5.194 125.561 120.300 0.111 0.000 2.485 299 Y HA 0.525 5.075 4.550 -0.000 0.000 0.345 299 Y C -0.171 175.800 175.900 0.119 0.000 0.998 299 Y CA -1.240 56.949 58.100 0.147 0.000 1.059 299 Y CB 1.818 40.342 38.460 0.105 0.000 1.234 299 Y HN 0.365 nan 8.280 nan 0.000 0.461 300 L N 3.574 125.005 121.223 0.348 0.000 2.262 300 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 300 L C -0.584 176.387 176.870 0.168 0.000 1.035 300 L CA -0.517 54.408 54.840 0.143 0.000 0.820 300 L CB 0.200 42.326 42.059 0.110 0.000 1.204 300 L HN 0.638 nan 8.230 nan 0.000 0.424 301 N N 3.900 122.687 118.700 0.146 0.000 2.470 301 N HA 0.486 5.225 4.740 -0.000 0.000 0.268 301 N C -0.820 174.799 175.510 0.181 0.000 1.136 301 N CA 0.058 53.225 53.050 0.196 0.000 0.961 301 N CB 0.793 39.429 38.487 0.248 0.000 1.067 301 N HN 0.510 nan 8.380 nan 0.000 0.468 302 V N -0.189 119.756 119.914 0.052 0.000 3.181 302 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 302 V C -0.625 175.070 176.094 -0.666 0.000 1.214 302 V CA -1.224 60.960 62.300 -0.193 0.000 1.053 302 V CB 1.541 33.316 31.823 -0.080 0.000 1.069 302 V HN 0.664 nan 8.190 nan 0.000 0.441 303 D N 0.262 120.138 120.400 -0.873 0.000 2.358 303 D HA 0.232 4.872 4.640 -0.000 0.000 0.244 303 D C 0.659 176.749 176.300 -0.350 0.000 1.163 303 D CA 0.031 53.503 54.000 -0.879 0.000 0.945 303 D CB 0.312 40.728 40.800 -0.640 0.000 1.152 303 D HN 0.624 nan 8.370 nan 0.000 0.451 304 N N -0.435 118.122 118.700 -0.238 0.000 2.205 304 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 304 N C 1.452 176.960 175.510 -0.003 0.000 1.015 304 N CA 0.906 53.887 53.050 -0.115 0.000 0.862 304 N CB 0.006 38.431 38.487 -0.103 0.000 0.986 304 N HN 0.677 nan 8.380 nan 0.000 0.429 305 E N 0.556 120.744 120.200 -0.021 0.000 2.051 305 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 305 E C 1.391 178.010 176.600 0.031 0.000 0.991 305 E CA 1.351 57.765 56.400 0.024 0.000 0.799 305 E CB 0.067 29.771 29.700 0.006 0.000 0.748 305 E HN 0.248 nan 8.360 nan 0.000 0.449 306 T N 1.595 116.142 114.554 -0.013 0.000 2.674 306 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 306 T C 1.878 176.605 174.700 0.044 0.000 1.039 306 T CA 1.266 63.368 62.100 0.002 0.000 1.150 306 T CB -0.345 68.501 68.868 -0.037 0.000 0.864 306 T HN 0.117 nan 8.240 nan 0.000 0.427 307 L N 1.050 122.299 121.223 0.043 0.000 2.042 307 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 307 L C 2.552 179.568 176.870 0.243 0.000 1.076 307 L CA 1.585 56.499 54.840 0.124 0.000 0.749 307 L CB -0.526 41.572 42.059 0.066 0.000 0.893 307 L HN 0.146 nan 8.230 nan 0.000 0.432 308 S N -0.866 115.005 115.700 0.284 0.000 2.383 308 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 308 S C 1.905 176.590 174.600 0.143 0.000 1.026 308 S CA 1.232 59.605 58.200 0.288 0.000 0.981 308 S CB -0.211 63.172 63.200 0.305 0.000 0.818 308 S HN 0.411 nan 8.310 nan 0.000 0.472 309 K N 0.922 121.384 120.400 0.103 0.000 2.148 309 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 309 K C 1.879 178.514 176.600 0.058 0.000 1.050 309 K CA 0.692 57.017 56.287 0.064 0.000 0.942 309 K CB -0.231 32.297 32.500 0.047 0.000 0.724 309 K HN 0.284 nan 8.250 nan 0.000 0.446 310 L N 0.472 121.737 121.223 0.070 0.000 2.141 310 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 310 L C 2.179 179.079 176.870 0.049 0.000 1.094 310 L CA 0.750 55.627 54.840 0.061 0.000 0.763 310 L CB -0.309 41.795 42.059 0.075 0.000 0.908 310 L HN -0.003 nan 8.230 nan 0.000 0.437 311 V N -0.889 119.051 119.914 0.045 0.000 2.358 311 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 311 V C 2.396 178.504 176.094 0.022 0.000 1.047 311 V CA 1.271 63.571 62.300 -0.001 0.000 1.035 311 V CB -0.131 31.616 31.823 -0.127 0.000 0.658 311 V HN 0.180 nan 8.190 nan 0.000 0.452 312 V N 0.001 119.939 119.914 0.040 0.000 2.307 312 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 312 V C 2.448 178.552 176.094 0.017 0.000 1.045 312 V CA 2.365 64.680 62.300 0.025 0.000 1.024 312 V CB -0.647 31.183 31.823 0.012 0.000 0.651 312 V HN 0.549 nan 8.190 nan 0.000 0.449 313 K N 0.302 120.716 120.400 0.022 0.000 2.032 313 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 313 K C 2.401 179.013 176.600 0.019 0.000 1.048 313 K CA 2.147 58.445 56.287 0.020 0.000 0.927 313 K CB -0.222 32.293 32.500 0.024 0.000 0.712 313 K HN 0.329 nan 8.250 nan 0.000 0.441 314 R N 0.703 121.216 120.500 0.023 0.000 2.091 314 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 314 R C 2.362 178.675 176.300 0.020 0.000 1.136 314 R CA 1.442 57.555 56.100 0.023 0.000 0.959 314 R CB -0.275 30.041 30.300 0.026 0.000 0.856 314 R HN 0.237 nan 8.270 nan 0.000 0.437 315 L N 0.396 121.629 121.223 0.017 0.000 2.083 315 L HA -0.186 4.153 4.340 -0.000 0.000 0.209 315 L C 2.566 179.445 176.870 0.014 0.000 1.083 315 L CA 1.459 56.307 54.840 0.014 0.000 0.752 315 L CB -0.379 41.686 42.059 0.011 0.000 0.899 315 L HN 0.348 nan 8.230 nan 0.000 0.433 316 Q N -0.302 119.505 119.800 0.012 0.000 2.224 316 Q HA -0.135 4.204 4.340 -0.000 0.000 0.203 316 Q C 1.458 177.466 176.000 0.013 0.000 0.970 316 Q CA 0.932 56.741 55.803 0.010 0.000 0.865 316 Q CB -0.022 28.720 28.738 0.006 0.000 0.922 316 Q HN 0.457 nan 8.270 nan 0.000 0.445 317 N N 0.797 119.506 118.700 0.015 0.000 2.521 317 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 317 N C -0.275 175.246 175.510 0.019 0.000 1.146 317 N CA 0.356 53.416 53.050 0.016 0.000 0.893 317 N CB 0.098 38.596 38.487 0.018 0.000 0.975 317 N HN 0.202 nan 8.380 nan 0.000 0.451 318 N N 0.217 118.929 118.700 0.020 0.000 2.816 318 N HA -0.181 4.559 4.740 -0.000 0.000 0.247 318 N C -1.453 174.074 175.510 0.029 0.000 1.100 318 N CA 0.679 53.743 53.050 0.023 0.000 0.687 318 N CB -1.123 37.377 38.487 0.022 0.000 1.003 318 N HN 0.257 nan 8.380 nan 0.000 0.554 319 K N -0.121 120.297 120.400 0.031 0.000 2.443 319 K HA 0.737 5.056 4.320 -0.000 0.000 0.252 319 K C -0.275 176.350 176.600 0.042 0.000 0.933 319 K CA -0.332 55.979 56.287 0.040 0.000 0.792 319 K CB 1.704 34.228 32.500 0.040 0.000 1.185 319 K HN 0.243 nan 8.250 nan 0.000 0.425 320 A N 1.872 124.725 122.820 0.055 0.000 2.366 320 A HA 0.412 4.732 4.320 -0.000 0.000 0.249 320 A C -0.210 177.423 177.584 0.081 0.000 1.084 320 A CA -0.350 51.722 52.037 0.059 0.000 0.794 320 A CB 0.415 19.458 19.000 0.071 0.000 1.034 320 A HN 0.407 nan 8.150 nan 0.000 0.491 321 V N 1.566 121.533 119.914 0.088 0.000 2.409 321 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 321 V C -0.360 175.888 176.094 0.256 0.000 1.020 321 V CA -0.421 61.957 62.300 0.130 0.000 0.848 321 V CB 0.890 32.746 31.823 0.055 0.000 0.990 321 V HN 0.752 nan 8.190 nan 0.000 0.430 322 F N 7.645 127.658 119.950 0.104 0.000 2.495 322 F HA 0.645 5.171 4.527 -0.000 0.000 0.365 322 F C -0.437 175.516 175.800 0.254 0.000 1.090 322 F CA -0.731 57.352 58.000 0.138 0.000 1.235 322 F CB 0.408 39.437 39.000 0.048 0.000 1.119 322 F HN 0.510 nan 8.300 nan 0.000 0.562 323 F N 3.587 123.396 119.950 -0.235 0.000 2.631 323 F HA 0.816 5.343 4.527 -0.000 0.000 0.308 323 F C -0.732 174.978 175.800 -0.150 0.000 1.097 323 F CA -1.337 56.647 58.000 -0.026 0.000 0.952 323 F CB 0.958 39.995 39.000 0.061 0.000 1.307 323 F HN 0.681 nan 8.300 nan 0.000 0.450 324 G N 0.786 109.610 108.800 0.040 0.000 2.420 324 G HA2 0.687 4.647 3.960 -0.000 0.000 0.331 324 G HA3 0.687 4.647 3.960 -0.000 0.000 0.331 324 G C -1.411 173.618 174.900 0.215 0.000 1.168 324 G CA -0.368 44.721 45.100 -0.018 0.000 0.936 324 G HN 1.366 nan 8.290 nan 0.000 0.479 325 S N -0.477 115.353 115.700 0.216 0.000 2.727 325 S HA 0.399 4.869 4.470 -0.000 0.000 0.278 325 S C -1.136 173.759 174.600 0.493 0.000 1.186 325 S CA -0.899 57.565 58.200 0.439 0.000 0.836 325 S CB 1.310 64.806 63.200 0.493 0.000 1.186 325 S HN 0.831 nan 8.310 nan 0.000 0.499 326 H N 0.784 120.135 119.070 0.469 0.000 2.818 326 H HA 0.451 5.007 4.556 -0.000 0.000 0.269 326 H C -0.653 174.891 175.328 0.359 0.000 1.277 326 H CA -0.267 56.022 56.048 0.402 0.000 1.290 326 H CB -0.030 30.028 29.762 0.493 0.000 1.479 326 H HN 0.594 nan 8.280 nan 0.000 0.507 327 T N 6.471 121.381 114.554 0.593 0.000 2.882 327 T HA 0.165 4.515 4.350 -0.000 0.000 0.287 327 T C -2.073 172.885 174.700 0.431 0.000 0.992 327 T CA -1.391 61.007 62.100 0.497 0.000 1.076 327 T CB 1.593 70.802 68.868 0.568 0.000 0.961 327 T HN 0.593 nan 8.240 nan 0.000 0.490 328 P HA 0.246 nan 4.420 nan 0.000 0.240 328 P C -0.210 177.046 177.300 -0.073 0.000 1.854 328 P CA -0.491 62.657 63.100 0.081 0.000 1.081 328 P CB 0.236 31.951 31.700 0.025 0.000 1.646 329 K N 0.679 120.949 120.400 -0.217 0.000 2.472 329 K HA 0.015 4.335 4.320 -0.000 0.000 0.280 329 K C 0.216 176.716 176.600 -0.167 0.000 1.028 329 K CA 0.065 56.033 56.287 -0.532 0.000 1.045 329 K CB -0.175 31.814 32.500 -0.852 0.000 0.902 329 K HN 0.140 nan 8.250 nan 0.000 0.478 330 F N -0.220 119.618 119.950 -0.187 0.000 3.079 330 F HA -0.288 4.239 4.527 -0.000 0.000 0.274 330 F C 0.490 176.554 175.800 0.439 0.000 0.940 330 F CA 0.767 58.832 58.000 0.108 0.000 0.932 330 F CB -1.517 37.632 39.000 0.249 0.000 0.891 330 F HN 0.539 nan 8.300 nan 0.000 0.722 331 M N 1.148 120.980 119.600 0.385 0.000 2.190 331 M HA 0.423 4.903 4.480 -0.000 0.000 0.312 331 M C -0.777 175.813 176.300 0.483 0.000 0.990 331 M CA -0.621 54.918 55.300 0.398 0.000 0.927 331 M CB 1.290 34.036 32.600 0.244 0.000 1.571 331 M HN 0.064 nan 8.290 nan 0.000 0.427 332 D N 3.933 124.656 120.400 0.538 0.000 2.412 332 D HA 0.252 4.892 4.640 -0.000 0.000 0.224 332 D C 0.518 176.988 176.300 0.283 0.000 1.093 332 D CA -0.149 54.108 54.000 0.428 0.000 0.850 332 D CB 1.165 42.132 40.800 0.279 0.000 1.046 332 D HN 0.613 nan 8.370 nan 0.000 0.507 333 K N 2.708 123.253 120.400 0.241 0.000 2.097 333 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 333 K C 1.686 178.300 176.600 0.024 0.000 1.050 333 K CA 0.720 57.117 56.287 0.183 0.000 0.938 333 K CB 0.195 32.747 32.500 0.085 0.000 0.718 333 K HN 0.299 nan 8.250 nan 0.000 0.442 334 K N 1.006 121.419 120.400 0.022 0.000 2.057 334 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 334 K C 1.985 178.547 176.600 -0.063 0.000 1.049 334 K CA 1.954 58.228 56.287 -0.022 0.000 0.931 334 K CB 0.015 32.510 32.500 -0.009 0.000 0.714 334 K HN 0.247 nan 8.250 nan 0.000 0.440 335 T N -3.611 110.905 114.554 -0.062 0.000 3.044 335 T HA 0.191 4.540 4.350 -0.000 0.000 0.250 335 T C 1.027 175.631 174.700 -0.160 0.000 1.081 335 T CA 0.332 62.375 62.100 -0.095 0.000 1.040 335 T CB 0.369 69.189 68.868 -0.081 0.000 0.962 335 T HN 0.348 nan 8.240 nan 0.000 0.506 336 G N 0.901 109.550 108.800 -0.251 0.000 2.298 336 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.287 336 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.287 336 G C -0.198 174.627 174.900 -0.124 0.000 1.075 336 G CA 0.035 44.779 45.100 -0.594 0.000 0.960 336 G HN 0.755 nan 8.290 nan 0.000 0.502 337 V N 0.520 120.478 119.914 0.075 0.000 2.604 337 V HA 0.733 4.853 4.120 -0.000 0.000 0.305 337 V C 0.349 176.556 176.094 0.188 0.000 1.043 337 V CA -0.608 61.759 62.300 0.111 0.000 0.888 337 V CB 2.041 33.869 31.823 0.008 0.000 0.995 337 V HN 0.374 nan 8.190 nan 0.000 0.429 338 M N 4.593 124.250 119.600 0.097 0.000 2.027 338 M HA 0.492 4.972 4.480 -0.000 0.000 0.329 338 M C -1.311 174.999 176.300 0.017 0.000 0.971 338 M CA -0.135 55.099 55.300 -0.110 0.000 0.933 338 M CB 1.138 33.377 32.600 -0.603 0.000 1.392 338 M HN 0.603 nan 8.290 nan 0.000 0.394 339 D N 2.810 123.376 120.400 0.276 0.000 2.736 339 D HA 0.251 4.891 4.640 -0.000 0.000 0.243 339 D C 0.500 177.032 176.300 0.387 0.000 1.304 339 D CA -0.558 53.618 54.000 0.292 0.000 0.934 339 D CB 1.353 42.230 40.800 0.127 0.000 1.382 339 D HN 0.691 nan 8.370 nan 0.000 0.571 340 I N 0.175 120.880 120.570 0.225 0.000 3.083 340 I HA 0.108 4.277 4.170 -0.000 0.000 0.273 340 I C 0.297 176.270 176.117 -0.240 0.000 1.297 340 I CA 0.893 61.973 61.300 -0.367 0.000 1.452 340 I CB 0.146 37.812 38.000 -0.558 0.000 1.078 340 I HN 0.217 nan 8.210 nan 0.000 0.484 341 E N 0.460 120.691 120.200 0.051 0.000 2.603 341 E HA 0.118 4.468 4.350 -0.000 0.000 0.211 341 E C 1.356 178.030 176.600 0.122 0.000 0.995 341 E CA -0.177 56.283 56.400 0.100 0.000 0.990 341 E CB 0.619 30.350 29.700 0.052 0.000 1.036 341 E HN 0.345 nan 8.360 nan 0.000 0.475 342 L N 0.503 121.797 121.223 0.118 0.000 2.376 342 L HA 0.014 4.354 4.340 -0.000 0.000 0.219 342 L C 0.092 176.752 176.870 -0.349 0.000 1.133 342 L CA 0.984 55.686 54.840 -0.229 0.000 0.816 342 L CB 0.150 41.857 42.059 -0.586 0.000 0.933 342 L HN 0.114 nan 8.230 nan 0.000 0.449 343 W N -0.214 121.190 121.300 0.173 0.000 2.529 343 W HA 0.272 4.932 4.660 -0.000 0.000 0.321 343 W C 0.248 176.818 176.519 0.085 0.000 1.047 343 W CA -0.935 56.484 57.345 0.123 0.000 1.216 343 W CB 0.801 30.420 29.460 0.265 0.000 1.357 343 W HN -0.150 nan 8.180 nan 0.000 0.489 344 N N 2.518 121.284 118.700 0.110 0.000 3.243 344 N HA -0.021 4.719 4.740 -0.000 0.000 0.310 344 N C 0.733 176.270 175.510 0.046 0.000 1.313 344 N CA 0.067 53.161 53.050 0.073 0.000 1.204 344 N CB -0.441 38.053 38.487 0.012 0.000 1.483 344 N HN 0.274 nan 8.380 nan 0.000 0.553 345 Y N 0.692 121.126 120.300 0.224 0.000 2.274 345 Y HA -0.042 4.508 4.550 -0.000 0.000 0.290 345 Y C -0.407 175.620 175.900 0.211 0.000 1.145 345 Y CA 1.069 59.300 58.100 0.217 0.000 1.203 345 Y CB -0.772 37.874 38.460 0.310 0.000 0.984 345 Y HN 0.376 nan 8.280 nan 0.000 0.533 346 P HA -0.104 nan 4.420 nan 0.000 0.225 346 P C 1.050 178.437 177.300 0.144 0.000 1.148 346 P CA 1.695 64.920 63.100 0.208 0.000 0.779 346 P CB -0.051 31.741 31.700 0.153 0.000 0.780 347 A N 0.601 123.491 122.820 0.116 0.000 2.066 347 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 347 A C 1.861 179.490 177.584 0.076 0.000 1.157 347 A CA 0.886 52.966 52.037 0.071 0.000 0.670 347 A CB -1.207 17.815 19.000 0.037 0.000 0.804 347 A HN 0.394 nan 8.150 nan 0.000 0.453 348 I N -5.166 115.470 120.570 0.110 0.000 3.877 348 I HA 0.547 4.717 4.170 -0.000 0.000 0.332 348 I C 0.909 177.130 176.117 0.173 0.000 1.525 348 I CA 0.178 61.545 61.300 0.113 0.000 1.146 348 I CB -0.169 37.884 38.000 0.088 0.000 1.137 348 I HN 0.190 nan 8.210 nan 0.000 0.424 349 G N 1.758 110.657 108.800 0.166 0.000 2.273 349 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.280 349 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.280 349 G C -0.284 174.735 174.900 0.199 0.000 1.047 349 G CA 0.476 45.667 45.100 0.152 0.000 0.869 349 G HN 0.701 nan 8.290 nan 0.000 0.502 350 Y N 1.456 121.836 120.300 0.134 0.000 2.587 350 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 350 Y C -0.126 175.847 175.900 0.122 0.000 0.980 350 Y CA -1.274 56.906 58.100 0.133 0.000 1.272 350 Y CB 0.569 39.159 38.460 0.217 0.000 1.094 350 Y HN 0.213 nan 8.280 nan 0.000 0.503 351 N N 6.266 124.876 118.700 -0.151 0.000 2.335 351 N HA 0.492 5.232 4.740 -0.000 0.000 0.304 351 N C -1.418 173.956 175.510 -0.227 0.000 1.135 351 N CA -0.652 52.341 53.050 -0.094 0.000 0.817 351 N CB 2.479 40.949 38.487 -0.028 0.000 1.294 351 N HN 0.620 nan 8.380 nan 0.000 0.497 352 L N 2.549 123.713 121.223 -0.098 0.000 2.445 352 L HA 0.332 4.672 4.340 -0.000 0.000 0.252 352 L C -1.052 175.802 176.870 -0.026 0.000 1.105 352 L CA -1.096 53.695 54.840 -0.081 0.000 0.943 352 L CB 1.201 43.271 42.059 0.018 0.000 1.277 352 L HN 0.390 nan 8.230 nan 0.000 0.465 353 P HA -0.149 nan 4.420 nan 0.000 0.223 353 P C 0.512 177.791 177.300 -0.035 0.000 1.151 353 P CA 0.339 63.416 63.100 -0.038 0.000 0.787 353 P CB 0.415 32.084 31.700 -0.052 0.000 0.788 354 Q N 1.052 120.827 119.800 -0.041 0.000 2.269 354 Q HA -0.031 4.309 4.340 -0.000 0.000 0.300 354 Q C -0.061 175.931 176.000 -0.013 0.000 1.070 354 Q CA 0.377 56.155 55.803 -0.043 0.000 0.957 354 Q CB 0.333 29.042 28.738 -0.048 0.000 1.131 354 Q HN 0.326 nan 8.270 nan 0.000 0.377 355 Q N 2.608 122.394 119.800 -0.023 0.000 2.249 355 Q HA 0.068 4.408 4.340 -0.000 0.000 0.226 355 Q C 0.682 176.674 176.000 -0.014 0.000 0.983 355 Q CA -0.471 55.319 55.803 -0.021 0.000 0.930 355 Q CB 0.881 29.605 28.738 -0.024 0.000 1.193 355 Q HN 0.634 nan 8.270 nan 0.000 0.508 356 K N 0.725 121.099 120.400 -0.043 0.000 2.015 356 K HA -0.310 4.010 4.320 -0.000 0.000 0.220 356 K C 1.891 178.510 176.600 0.031 0.000 1.055 356 K CA 2.007 58.271 56.287 -0.038 0.000 0.951 356 K CB -0.419 32.037 32.500 -0.074 0.000 0.725 356 K HN 0.716 nan 8.250 nan 0.000 0.449 357 A N 0.278 123.111 122.820 0.021 0.000 1.917 357 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 357 A C 2.181 179.796 177.584 0.051 0.000 1.182 357 A CA 2.396 54.444 52.037 0.018 0.000 0.633 357 A CB -0.674 18.312 19.000 -0.023 0.000 0.819 357 A HN 0.425 nan 8.150 nan 0.000 0.448 358 S N -1.127 114.613 115.700 0.066 0.000 2.406 358 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 358 S C 2.009 176.730 174.600 0.201 0.000 1.020 358 S CA 0.912 59.200 58.200 0.146 0.000 0.965 358 S CB -0.237 62.984 63.200 0.035 0.000 0.798 358 S HN 0.592 nan 8.310 nan 0.000 0.488 359 R N 0.701 121.277 120.500 0.127 0.000 2.091 359 R HA -0.009 4.331 4.340 -0.000 0.000 0.238 359 R C 2.075 178.474 176.300 0.164 0.000 1.136 359 R CA 1.342 57.538 56.100 0.160 0.000 0.959 359 R CB -0.415 29.971 30.300 0.143 0.000 0.856 359 R HN 0.405 nan 8.270 nan 0.000 0.437 360 I N -0.013 120.624 120.570 0.113 0.000 2.163 360 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 360 I C 2.383 178.513 176.117 0.022 0.000 1.081 360 I CA 1.289 62.609 61.300 0.034 0.000 1.353 360 I CB -0.267 37.730 38.000 -0.004 0.000 1.054 360 I HN 0.118 nan 8.210 nan 0.000 0.407 361 R N -0.049 120.484 120.500 0.055 0.000 2.096 361 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 361 R C 1.483 177.719 176.300 -0.107 0.000 1.127 361 R CA 1.405 57.494 56.100 -0.019 0.000 0.968 361 R CB -0.313 29.990 30.300 0.005 0.000 0.861 361 R HN 0.327 nan 8.270 nan 0.000 0.440 362 Y N -0.226 120.100 120.300 0.044 0.000 2.470 362 Y HA 0.042 4.591 4.550 -0.000 0.000 0.302 362 Y C 0.378 176.376 175.900 0.162 0.000 1.194 362 Y CA 0.171 58.320 58.100 0.080 0.000 1.271 362 Y CB -0.365 38.130 38.460 0.059 0.000 1.092 362 Y HN 0.182 nan 8.280 nan 0.000 0.513 363 H N -0.196 118.913 119.070 0.065 0.000 2.992 363 H HA -0.212 4.344 4.556 -0.000 0.000 0.266 363 H C 1.385 176.765 175.328 0.087 0.000 1.200 363 H CA 1.203 57.279 56.048 0.047 0.000 1.135 363 H CB -0.964 28.813 29.762 0.024 0.000 1.282 363 H HN 0.529 nan 8.280 nan 0.000 0.351 364 E N -0.029 120.325 120.200 0.257 0.000 2.307 364 E HA 0.208 4.558 4.350 -0.000 0.000 0.195 364 E C 0.142 176.932 176.600 0.317 0.000 0.975 364 E CA 0.883 57.443 56.400 0.266 0.000 0.878 364 E CB 0.548 30.392 29.700 0.239 0.000 0.845 364 E HN 0.222 nan 8.360 nan 0.000 0.488 365 S N -0.194 115.639 115.700 0.222 0.000 2.547 365 S HA 0.725 5.195 4.470 -0.000 0.000 0.281 365 S C -1.310 173.213 174.600 -0.128 0.000 1.118 365 S CA -0.801 57.538 58.200 0.231 0.000 0.947 365 S CB 0.418 63.928 63.200 0.517 0.000 1.053 365 S HN 0.310 nan 8.310 nan 0.000 0.482 366 L N 0.745 121.688 121.223 -0.466 0.000 2.720 366 L HA 0.677 5.017 4.340 -0.000 0.000 0.261 366 L C -1.275 175.313 176.870 -0.470 0.000 1.046 366 L CA -1.280 53.244 54.840 -0.526 0.000 0.886 366 L CB 1.722 43.539 42.059 -0.404 0.000 1.493 366 L HN 0.556 nan 8.230 nan 0.000 0.407 367 M N 1.441 120.784 119.600 -0.428 0.000 2.200 367 M HA 0.281 4.761 4.480 -0.000 0.000 0.355 367 M C 0.535 176.759 176.300 -0.127 0.000 1.283 367 M CA 0.278 55.494 55.300 -0.141 0.000 1.124 367 M CB 1.309 33.837 32.600 -0.120 0.000 1.625 367 M HN 0.915 nan 8.290 nan 0.000 0.463 368 T N -1.798 112.721 114.554 -0.059 0.000 2.969 368 T HA 0.260 4.610 4.350 -0.000 0.000 0.258 368 T C 0.390 174.807 174.700 -0.473 0.000 0.962 368 T CA -0.088 61.857 62.100 -0.258 0.000 0.903 368 T CB 0.334 69.053 68.868 -0.248 0.000 1.177 368 T HN 0.655 nan 8.240 nan 0.000 0.511 369 H N 0.308 119.408 119.070 0.050 0.000 3.008 369 H HA 0.784 5.340 4.556 -0.000 0.000 0.354 369 H C -1.256 173.968 175.328 -0.174 0.000 1.252 369 H CA -0.710 55.320 56.048 -0.029 0.000 1.117 369 H CB 2.000 31.745 29.762 -0.029 0.000 1.857 369 H HN 0.383 nan 8.280 nan 0.000 0.547 370 A N 1.987 124.716 122.820 -0.150 0.000 2.371 370 A HA 0.761 5.081 4.320 -0.000 0.000 0.311 370 A C -0.647 176.544 177.584 -0.655 0.000 1.068 370 A CA -0.494 51.236 52.037 -0.511 0.000 0.744 370 A CB 1.379 20.142 19.000 -0.394 0.000 1.239 370 A HN 0.592 nan 8.150 nan 0.000 0.435 371 M N 0.562 119.574 119.600 -0.979 0.000 2.948 371 M HA 0.570 5.050 4.480 -0.000 0.000 0.278 371 M C -1.804 174.219 176.300 -0.462 0.000 1.293 371 M CA -0.761 54.116 55.300 -0.705 0.000 0.777 371 M CB 2.072 34.276 32.600 -0.661 0.000 1.713 371 M HN 0.527 nan 8.290 nan 0.000 0.444 372 L N 1.313 122.503 121.223 -0.055 0.000 2.376 372 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 372 L C -1.430 175.561 176.870 0.202 0.000 0.987 372 L CA -0.146 54.771 54.840 0.128 0.000 0.828 372 L CB 1.566 43.658 42.059 0.055 0.000 1.249 372 L HN 0.503 nan 8.230 nan 0.000 0.409 373 I N 4.184 124.860 120.570 0.176 0.000 2.337 373 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 373 I C 0.883 176.988 176.117 -0.020 0.000 1.046 373 I CA 0.063 61.348 61.300 -0.025 0.000 1.324 373 I CB 1.245 39.100 38.000 -0.242 0.000 1.409 373 I HN 0.787 nan 8.210 nan 0.000 0.494 374 T N 1.023 115.545 114.554 -0.054 0.000 3.054 374 T HA 0.441 4.791 4.350 -0.000 0.000 0.255 374 T C 0.506 175.150 174.700 -0.094 0.000 1.035 374 T CA -0.163 61.907 62.100 -0.049 0.000 0.941 374 T CB 0.461 69.308 68.868 -0.034 0.000 1.026 374 T HN 0.722 nan 8.240 nan 0.000 0.533 375 G N 0.045 108.746 108.800 -0.165 0.000 2.506 375 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 375 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 375 G C -1.334 173.458 174.900 -0.180 0.000 1.425 375 G CA -0.249 44.742 45.100 -0.180 0.000 0.788 375 G HN 1.049 nan 8.290 nan 0.000 0.490 376 C N -1.483 117.800 119.300 -0.028 0.000 3.292 376 C HA 0.847 5.307 4.460 -0.000 0.000 0.338 376 C C -1.273 173.841 174.990 0.207 0.000 1.323 376 C CA -1.089 57.950 59.018 0.034 0.000 1.232 376 C CB 0.966 28.620 27.740 -0.143 0.000 1.517 376 C HN 1.282 nan 8.230 nan 0.000 0.470 377 H N 0.419 119.510 119.070 0.036 0.000 2.708 377 H HA 0.715 5.271 4.556 -0.000 0.000 0.320 377 H C -0.642 174.631 175.328 -0.093 0.000 0.991 377 H CA -0.173 55.872 56.048 -0.005 0.000 1.243 377 H CB 1.338 31.072 29.762 -0.047 0.000 1.446 377 H HN 0.782 nan 8.280 nan 0.000 0.502 378 V N 5.009 124.719 119.914 -0.339 0.000 2.509 378 V HA 0.063 4.182 4.120 -0.000 0.000 0.284 378 V C 0.558 176.477 176.094 -0.291 0.000 1.047 378 V CA -0.643 61.511 62.300 -0.243 0.000 0.952 378 V CB 1.425 33.145 31.823 -0.172 0.000 0.988 378 V HN 0.820 nan 8.190 nan 0.000 0.469 379 D N 3.044 123.362 120.400 -0.138 0.000 2.317 379 D HA 0.063 4.702 4.640 -0.000 0.000 0.252 379 D C 0.944 177.195 176.300 -0.081 0.000 1.174 379 D CA -0.055 53.895 54.000 -0.083 0.000 0.866 379 D CB 1.418 42.205 40.800 -0.022 0.000 1.127 379 D HN 0.759 nan 8.370 nan 0.000 0.467 380 E N 1.808 121.961 120.200 -0.078 0.000 2.035 380 E HA -0.217 4.133 4.350 -0.000 0.000 0.204 380 E C 0.596 177.174 176.600 -0.036 0.000 1.025 380 E CA 1.655 58.021 56.400 -0.058 0.000 0.835 380 E CB -0.084 29.592 29.700 -0.041 0.000 0.764 380 E HN 0.621 nan 8.360 nan 0.000 0.457 381 T N 0.581 115.121 114.554 -0.023 0.000 3.354 381 T HA -0.047 4.303 4.350 -0.000 0.000 0.222 381 T C 0.319 175.010 174.700 -0.015 0.000 0.997 381 T CA 0.424 62.515 62.100 -0.015 0.000 1.742 381 T CB -1.228 67.635 68.868 -0.009 0.000 1.109 381 T HN 0.434 nan 8.240 nan 0.000 0.657 382 S N -0.735 114.954 115.700 -0.018 0.000 3.425 382 S HA -0.234 4.236 4.470 -0.000 0.000 0.377 382 S C 0.093 174.685 174.600 -0.014 0.000 0.989 382 S CA 1.081 59.273 58.200 -0.015 0.000 1.183 382 S CB -1.625 61.570 63.200 -0.009 0.000 0.908 382 S HN 0.826 nan 8.310 nan 0.000 0.472 383 K N -0.115 120.272 120.400 -0.022 0.000 2.354 383 K HA 0.903 5.223 4.320 -0.000 0.000 0.238 383 K C 0.634 177.218 176.600 -0.026 0.000 1.068 383 K CA -0.903 55.373 56.287 -0.018 0.000 0.925 383 K CB 0.530 33.021 32.500 -0.016 0.000 1.286 383 K HN 0.305 nan 8.250 nan 0.000 0.500 384 L N 1.594 122.805 121.223 -0.020 0.000 2.687 384 L HA 0.577 4.917 4.340 -0.000 0.000 0.252 384 L C -1.964 174.871 176.870 -0.058 0.000 1.115 384 L CA -2.064 52.761 54.840 -0.024 0.000 0.893 384 L CB 0.878 42.942 42.059 0.007 0.000 1.670 384 L HN 0.530 nan 8.230 nan 0.000 0.531 385 P HA 0.108 nan 4.420 nan 0.000 0.276 385 P C -0.136 177.061 177.300 -0.173 0.000 1.230 385 P CA 0.100 63.073 63.100 -0.212 0.000 0.776 385 P CB 1.033 32.494 31.700 -0.397 0.000 0.888 386 L N 2.125 123.262 121.223 -0.144 0.000 2.537 386 L HA 0.260 4.600 4.340 -0.000 0.000 0.224 386 L C 1.376 178.203 176.870 -0.073 0.000 1.065 386 L CA 0.356 55.163 54.840 -0.056 0.000 0.860 386 L CB -0.180 41.889 42.059 0.016 0.000 1.086 386 L HN 0.501 nan 8.230 nan 0.000 0.482 387 R N -1.474 118.921 120.500 -0.174 0.000 2.716 387 R HA 0.478 4.818 4.340 -0.000 0.000 0.271 387 R C -2.035 174.149 176.300 -0.194 0.000 1.028 387 R CA -0.761 55.307 56.100 -0.053 0.000 0.883 387 R CB 1.188 31.542 30.300 0.090 0.000 1.250 387 R HN -0.247 nan 8.270 nan 0.000 0.465 388 Y N -0.267 120.113 120.300 0.132 0.000 2.545 388 Y HA 0.525 5.075 4.550 -0.000 0.000 0.348 388 Y C -0.173 175.602 175.900 -0.209 0.000 1.002 388 Y CA -1.099 56.962 58.100 -0.066 0.000 1.039 388 Y CB 2.245 40.551 38.460 -0.258 0.000 1.271 388 Y HN 0.464 nan 8.280 nan 0.000 0.467 389 R N 1.561 121.766 120.500 -0.492 0.000 2.265 389 R HA 0.728 5.068 4.340 -0.000 0.000 0.319 389 R C -1.841 174.332 176.300 -0.211 0.000 1.006 389 R CA -0.448 55.254 56.100 -0.663 0.000 0.880 389 R CB 0.786 30.324 30.300 -1.270 0.000 1.077 389 R HN 0.589 nan 8.270 nan 0.000 0.454 390 V N 4.041 123.940 119.914 -0.025 0.000 2.495 390 V HA 0.261 4.381 4.120 -0.000 0.000 0.298 390 V C -0.350 175.817 176.094 0.122 0.000 1.031 390 V CA -0.720 61.633 62.300 0.089 0.000 0.871 390 V CB 1.676 33.608 31.823 0.182 0.000 0.988 390 V HN 0.777 nan 8.190 nan 0.000 0.432 391 E N 3.163 123.410 120.200 0.078 0.000 2.134 391 E HA 0.680 5.030 4.350 -0.000 0.000 0.278 391 E C -0.360 176.221 176.600 -0.032 0.000 0.959 391 E CA -0.387 56.047 56.400 0.055 0.000 0.783 391 E CB 1.571 31.292 29.700 0.034 0.000 1.095 391 E HN 0.855 nan 8.360 nan 0.000 0.399 392 A N 2.739 125.538 122.820 -0.035 0.000 2.248 392 A HA 0.454 4.774 4.320 -0.000 0.000 0.316 392 A C -0.045 177.382 177.584 -0.261 0.000 1.101 392 A CA -0.487 51.373 52.037 -0.295 0.000 0.875 392 A CB 1.119 19.940 19.000 -0.298 0.000 1.207 392 A HN 0.631 nan 8.150 nan 0.000 0.504 393 S N -0.740 114.643 115.700 -0.528 0.000 2.312 393 S HA 0.302 4.772 4.470 -0.000 0.000 0.211 393 S C -0.944 173.422 174.600 -0.390 0.000 1.315 393 S CA -0.340 57.622 58.200 -0.397 0.000 1.267 393 S CB -0.395 62.532 63.200 -0.454 0.000 1.072 393 S HN 0.679 nan 8.310 nan 0.000 0.490 394 W N 1.622 122.849 121.300 -0.122 0.000 2.407 394 W HA 0.538 5.198 4.660 -0.000 0.000 0.370 394 W C 0.909 177.394 176.519 -0.057 0.000 0.928 394 W CA -0.264 57.015 57.345 -0.110 0.000 2.005 394 W CB -0.021 29.401 29.460 -0.064 0.000 1.171 394 W HN 0.852 nan 8.180 nan 0.000 0.572 395 G N 1.752 110.637 108.800 0.142 0.000 2.746 395 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.685 395 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.685 395 G C 0.793 175.756 174.900 0.104 0.000 1.350 395 G CA -0.077 45.082 45.100 0.098 0.000 0.837 395 G HN 0.224 nan 8.290 nan 0.000 0.564 396 K N -0.971 119.471 120.400 0.070 0.000 2.365 396 K HA 0.041 4.361 4.320 -0.000 0.000 0.199 396 K C 0.918 177.545 176.600 0.046 0.000 1.045 396 K CA 1.704 58.026 56.287 0.058 0.000 0.962 396 K CB 0.195 32.721 32.500 0.043 0.000 0.759 396 K HN 0.361 nan 8.250 nan 0.000 0.469 397 D N 1.158 121.584 120.400 0.044 0.000 2.340 397 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 397 D C -0.121 176.194 176.300 0.025 0.000 1.039 397 D CA 0.350 54.363 54.000 0.022 0.000 0.866 397 D CB 0.555 41.362 40.800 0.011 0.000 0.913 397 D HN 0.144 nan 8.370 nan 0.000 0.523 398 S N -0.281 115.464 115.700 0.075 0.000 2.489 398 S HA 0.523 4.993 4.470 -0.000 0.000 0.291 398 S C 0.776 175.402 174.600 0.043 0.000 1.151 398 S CA 0.214 58.483 58.200 0.116 0.000 1.082 398 S CB 1.056 64.434 63.200 0.296 0.000 1.019 398 S HN 0.389 nan 8.310 nan 0.000 0.492 399 G N 4.194 112.916 108.800 -0.131 0.000 2.564 399 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 399 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 399 G C -0.310 174.440 174.900 -0.250 0.000 1.242 399 G CA 0.345 45.137 45.100 -0.512 0.000 0.951 399 G HN 0.878 nan 8.290 nan 0.000 0.564 400 K N 1.480 121.736 120.400 -0.240 0.000 2.296 400 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 400 K C -0.091 176.484 176.600 -0.042 0.000 1.088 400 K CA 0.338 56.563 56.287 -0.104 0.000 0.980 400 K CB -0.237 32.216 32.500 -0.079 0.000 1.430 400 K HN 0.513 nan 8.250 nan 0.000 0.441 401 D N 3.107 123.498 120.400 -0.016 0.000 2.870 401 D HA -0.188 4.452 4.640 -0.000 0.000 0.228 401 D C 0.636 176.963 176.300 0.045 0.000 1.147 401 D CA 1.382 55.393 54.000 0.018 0.000 0.757 401 D CB -1.223 39.591 40.800 0.023 0.000 1.091 401 D HN 1.009 nan 8.370 nan 0.000 0.429 402 G N -1.631 107.205 108.800 0.059 0.000 2.195 402 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 402 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 402 G C 0.064 175.075 174.900 0.186 0.000 0.984 402 G CA 0.372 45.558 45.100 0.143 0.000 0.633 402 G HN 0.349 nan 8.290 nan 0.000 0.525 403 L N 0.321 121.593 121.223 0.081 0.000 2.325 403 L HA 0.814 5.154 4.340 -0.000 0.000 0.279 403 L C -0.073 176.802 176.870 0.009 0.000 1.054 403 L CA -1.518 53.389 54.840 0.112 0.000 0.804 403 L CB 0.928 43.028 42.059 0.068 0.000 1.200 403 L HN 0.142 nan 8.230 nan 0.000 0.436 404 Y N 0.998 121.337 120.300 0.065 0.000 2.536 404 Y HA 0.621 5.171 4.550 -0.000 0.000 0.347 404 Y C -0.222 175.730 175.900 0.088 0.000 1.000 404 Y CA -0.895 57.253 58.100 0.079 0.000 1.051 404 Y CB 2.205 40.713 38.460 0.081 0.000 1.259 404 Y HN 0.231 nan 8.280 nan 0.000 0.468 405 V N 5.310 125.367 119.914 0.239 0.000 2.384 405 V HA 0.575 4.695 4.120 -0.000 0.000 0.287 405 V C -0.907 175.304 176.094 0.195 0.000 1.020 405 V CA -0.616 61.839 62.300 0.258 0.000 0.850 405 V CB 1.078 33.053 31.823 0.254 0.000 0.987 405 V HN 0.842 nan 8.190 nan 0.000 0.436 406 M N 7.060 126.779 119.600 0.198 0.000 2.294 406 M HA 0.578 5.058 4.480 -0.000 0.000 0.335 406 M C 0.153 176.608 176.300 0.258 0.000 1.079 406 M CA -0.294 55.095 55.300 0.149 0.000 0.982 406 M CB 1.901 34.561 32.600 0.100 0.000 1.651 406 M HN 0.853 nan 8.290 nan 0.000 0.437 407 T N 0.832 115.537 114.554 0.251 0.000 2.828 407 T HA 0.148 4.498 4.350 -0.000 0.000 0.290 407 T C 0.645 175.572 174.700 0.379 0.000 1.019 407 T CA -0.368 61.889 62.100 0.262 0.000 1.031 407 T CB 1.241 70.240 68.868 0.220 0.000 1.001 407 T HN 0.828 nan 8.240 nan 0.000 0.531 408 Q N 0.864 120.838 119.800 0.290 0.000 2.084 408 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 408 Q C 2.130 178.348 176.000 0.363 0.000 0.978 408 Q CA 1.941 57.968 55.803 0.373 0.000 0.844 408 Q CB -0.493 28.363 28.738 0.196 0.000 0.898 408 Q HN 0.792 nan 8.270 nan 0.000 0.426 409 K N -0.858 119.695 120.400 0.255 0.000 2.026 409 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 409 K C 1.990 178.729 176.600 0.232 0.000 1.048 409 K CA 1.588 57.990 56.287 0.192 0.000 0.929 409 K CB -0.892 31.692 32.500 0.139 0.000 0.713 409 K HN 0.389 nan 8.250 nan 0.000 0.439 410 Y N -0.098 120.328 120.300 0.210 0.000 2.128 410 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 410 Y C 1.936 177.976 175.900 0.233 0.000 1.154 410 Y CA 2.102 60.359 58.100 0.262 0.000 1.149 410 Y CB -0.638 37.992 38.460 0.284 0.000 0.976 410 Y HN 0.185 nan 8.280 nan 0.000 0.505 411 F N 1.385 121.524 119.950 0.316 0.000 2.154 411 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 411 F C 2.009 177.779 175.800 -0.051 0.000 1.087 411 F CA 2.306 60.360 58.000 0.090 0.000 1.274 411 F CB -0.445 38.544 39.000 -0.018 0.000 1.009 411 F HN 0.223 nan 8.300 nan 0.000 0.485 412 E N -0.667 119.473 120.200 -0.101 0.000 2.158 412 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 412 E C 1.905 178.293 176.600 -0.353 0.000 0.982 412 E CA 1.117 57.358 56.400 -0.265 0.000 0.823 412 E CB -0.088 29.570 29.700 -0.071 0.000 0.766 412 E HN 0.441 nan 8.360 nan 0.000 0.468 413 E N -0.411 119.589 120.200 -0.333 0.000 2.251 413 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 413 E C 0.627 176.632 176.600 -0.991 0.000 0.964 413 E CA 0.692 56.762 56.400 -0.551 0.000 0.868 413 E CB 0.312 29.774 29.700 -0.397 0.000 0.828 413 E HN 0.345 nan 8.360 nan 0.000 0.481 414 Y N -0.830 119.132 120.300 -0.565 0.000 2.682 414 Y HA 0.237 4.787 4.550 -0.000 0.000 0.251 414 Y C 0.231 175.812 175.900 -0.532 0.000 1.172 414 Y CA -0.509 57.241 58.100 -0.583 0.000 1.186 414 Y CB 0.725 38.783 38.460 -0.670 0.000 1.216 414 Y HN -0.106 nan 8.280 nan 0.000 0.540 415 C N -0.312 118.627 119.300 -0.601 0.000 2.529 415 C HA 0.494 4.954 4.460 -0.000 0.000 0.329 415 C C 0.690 175.178 174.990 -0.838 0.000 1.194 415 C CA -0.308 58.515 59.018 -0.325 0.000 1.779 415 C CB 0.695 28.401 27.740 -0.057 0.000 2.322 415 C HN 0.468 nan 8.230 nan 0.000 0.500 416 F N -0.367 119.567 119.950 -0.027 0.000 2.455 416 F HA 0.262 4.789 4.527 -0.000 0.000 0.278 416 F C 0.722 176.469 175.800 -0.090 0.000 0.887 416 F CA -0.143 57.795 58.000 -0.103 0.000 1.104 416 F CB -0.055 38.884 39.000 -0.101 0.000 0.949 416 F HN 0.518 nan 8.300 nan 0.000 0.750 417 Q N 2.376 122.300 119.800 0.206 0.000 2.306 417 Q HA 0.653 4.993 4.340 -0.000 0.000 0.265 417 Q C -1.026 175.154 176.000 0.299 0.000 1.022 417 Q CA -0.759 55.144 55.803 0.167 0.000 0.853 417 Q CB 2.805 31.606 28.738 0.106 0.000 1.327 417 Q HN 0.475 nan 8.270 nan 0.000 0.449 418 I N -0.744 119.991 120.570 0.276 0.000 2.969 418 I HA 0.705 4.875 4.170 -0.000 0.000 0.307 418 I C -1.412 174.839 176.117 0.223 0.000 1.149 418 I CA -1.222 60.264 61.300 0.310 0.000 1.008 418 I CB 2.392 40.543 38.000 0.252 0.000 1.232 418 I HN 0.365 nan 8.210 nan 0.000 0.435 419 V N 4.708 124.721 119.914 0.165 0.000 2.487 419 V HA 0.672 4.792 4.120 -0.000 0.000 0.298 419 V C 0.081 176.144 176.094 -0.052 0.000 1.028 419 V CA -0.410 61.856 62.300 -0.055 0.000 0.860 419 V CB 1.635 33.194 31.823 -0.440 0.000 0.991 419 V HN 0.726 nan 8.190 nan 0.000 0.427 420 V N 0.828 120.707 119.914 -0.058 0.000 3.156 420 V HA 0.748 4.868 4.120 -0.000 0.000 0.311 420 V C -0.966 175.089 176.094 -0.064 0.000 1.208 420 V CA -0.962 61.318 62.300 -0.032 0.000 1.063 420 V CB 2.453 34.283 31.823 0.012 0.000 1.098 420 V HN 0.633 nan 8.190 nan 0.000 0.452 421 D N 0.630 121.009 120.400 -0.035 0.000 2.210 421 D HA 0.381 5.021 4.640 -0.000 0.000 0.249 421 D C 1.044 177.318 176.300 -0.044 0.000 1.078 421 D CA -0.075 53.901 54.000 -0.041 0.000 0.875 421 D CB 2.286 43.079 40.800 -0.012 0.000 1.175 421 D HN 0.736 nan 8.370 nan 0.000 0.440 422 I N 2.352 122.874 120.570 -0.080 0.000 2.381 422 I HA -0.316 3.853 4.170 -0.000 0.000 0.255 422 I C 1.250 177.367 176.117 -0.001 0.000 1.140 422 I CA 1.165 62.426 61.300 -0.065 0.000 1.404 422 I CB 0.168 38.107 38.000 -0.101 0.000 1.075 422 I HN 0.242 nan 8.210 nan 0.000 0.433 423 N N 0.825 119.525 118.700 -0.001 0.000 2.521 423 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 423 N C 1.088 176.610 175.510 0.019 0.000 1.146 423 N CA 0.728 53.785 53.050 0.013 0.000 0.893 423 N CB 0.020 38.512 38.487 0.008 0.000 0.975 423 N HN 0.613 nan 8.380 nan 0.000 0.451 424 E N 0.042 120.254 120.200 0.020 0.000 2.415 424 E HA 0.157 4.507 4.350 -0.000 0.000 0.197 424 E C 0.309 176.933 176.600 0.039 0.000 1.007 424 E CA -0.065 56.351 56.400 0.026 0.000 0.890 424 E CB 0.579 30.293 29.700 0.023 0.000 0.891 424 E HN 0.232 nan 8.360 nan 0.000 0.496 425 L N 1.970 123.223 121.223 0.050 0.000 2.439 425 L HA 0.258 4.598 4.340 -0.000 0.000 0.261 425 L C -2.129 174.779 176.870 0.063 0.000 1.153 425 L CA -2.044 52.839 54.840 0.072 0.000 0.808 425 L CB 0.024 42.151 42.059 0.114 0.000 1.126 425 L HN -0.194 nan 8.230 nan 0.000 0.460 426 P HA 0.187 nan 4.420 nan 0.000 0.278 426 P C -0.283 177.050 177.300 0.056 0.000 1.238 426 P CA -0.579 62.551 63.100 0.049 0.000 0.794 426 P CB 0.769 32.495 31.700 0.043 0.000 0.955 427 K N 1.295 121.722 120.400 0.046 0.000 2.127 427 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 427 K C 1.532 178.160 176.600 0.048 0.000 1.047 427 K CA 1.849 58.164 56.287 0.047 0.000 0.927 427 K CB -0.518 32.003 32.500 0.035 0.000 0.716 427 K HN 0.577 nan 8.250 nan 0.000 0.450 428 E N 0.183 120.407 120.200 0.040 0.000 2.033 428 E HA -0.221 4.128 4.350 -0.000 0.000 0.199 428 E C 1.953 178.575 176.600 0.036 0.000 1.011 428 E CA 1.615 58.035 56.400 0.033 0.000 0.815 428 E CB -0.396 29.322 29.700 0.030 0.000 0.755 428 E HN 0.220 nan 8.360 nan 0.000 0.451 429 L N 0.442 121.698 121.223 0.054 0.000 2.131 429 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 429 L C 2.645 179.589 176.870 0.124 0.000 1.087 429 L CA 0.623 55.503 54.840 0.066 0.000 0.767 429 L CB -0.494 41.623 42.059 0.096 0.000 0.917 429 L HN 0.148 nan 8.230 nan 0.000 0.441 430 A N 0.827 123.744 122.820 0.163 0.000 1.908 430 A HA -0.235 4.084 4.320 -0.000 0.000 0.218 430 A C 2.554 180.258 177.584 0.200 0.000 1.181 430 A CA 2.101 54.281 52.037 0.239 0.000 0.627 430 A CB -0.749 18.338 19.000 0.145 0.000 0.818 430 A HN 0.521 nan 8.150 nan 0.000 0.445 431 S N -0.131 115.628 115.700 0.100 0.000 2.419 431 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 431 S C 1.734 176.349 174.600 0.024 0.000 1.019 431 S CA 1.335 59.573 58.200 0.063 0.000 0.982 431 S CB -0.322 62.898 63.200 0.034 0.000 0.789 431 S HN 0.482 nan 8.310 nan 0.000 0.490 432 K N 0.584 120.957 120.400 -0.044 0.000 2.211 432 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 432 K C 1.427 177.867 176.600 -0.265 0.000 1.047 432 K CA 1.118 57.286 56.287 -0.198 0.000 0.935 432 K CB -0.519 31.774 32.500 -0.345 0.000 0.728 432 K HN 0.547 nan 8.250 nan 0.000 0.452 433 F N 0.598 120.560 119.950 0.021 0.000 2.274 433 F HA -0.076 4.451 4.527 -0.000 0.000 0.288 433 F C 2.711 178.519 175.800 0.012 0.000 1.069 433 F CA 1.355 59.365 58.000 0.017 0.000 1.343 433 F CB -0.988 38.025 39.000 0.022 0.000 1.089 433 F HN 0.055 nan 8.300 nan 0.000 0.517 434 T N -1.731 112.946 114.554 0.204 0.000 2.857 434 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 434 T C 1.498 176.238 174.700 0.067 0.000 1.048 434 T CA 0.655 62.824 62.100 0.115 0.000 1.139 434 T CB -1.006 67.918 68.868 0.093 0.000 0.874 434 T HN 0.216 nan 8.240 nan 0.000 0.455 435 S N 0.912 116.640 115.700 0.047 0.000 2.632 435 S HA 0.490 4.960 4.470 -0.000 0.000 0.254 435 S C 1.246 175.857 174.600 0.018 0.000 1.291 435 S CA -0.103 58.111 58.200 0.023 0.000 0.974 435 S CB 0.218 63.423 63.200 0.007 0.000 1.016 435 S HN 0.655 nan 8.310 nan 0.000 0.579 436 G N -0.921 107.884 108.800 0.007 0.000 4.165 436 G HA2 0.255 4.215 3.960 -0.000 0.000 0.287 436 G HA3 0.255 4.215 3.960 -0.000 0.000 0.287 436 G C 0.477 175.373 174.900 -0.006 0.000 1.019 436 G CA -0.233 44.869 45.100 0.004 0.000 0.806 436 G HN 0.623 nan 8.290 nan 0.000 0.447 437 K N 0.974 121.368 120.400 -0.011 0.000 2.358 437 K HA 0.216 4.536 4.320 -0.000 0.000 0.197 437 K C 0.198 176.784 176.600 -0.025 0.000 1.025 437 K CA -0.001 56.278 56.287 -0.015 0.000 1.104 437 K CB 0.292 32.785 32.500 -0.012 0.000 0.855 437 K HN -0.003 nan 8.250 nan 0.000 0.531 438 E N 2.011 122.191 120.200 -0.034 0.000 1.996 438 E HA 0.016 4.366 4.350 -0.000 0.000 0.280 438 E C -1.007 175.565 176.600 -0.048 0.000 1.092 438 E CA -0.045 56.324 56.400 -0.051 0.000 0.862 438 E CB 0.872 30.520 29.700 -0.086 0.000 1.066 438 E HN 0.297 nan 8.360 nan 0.000 0.396 439 E N 5.657 125.832 120.200 -0.042 0.000 2.052 439 E HA 0.151 4.501 4.350 -0.000 0.000 0.283 439 E C -1.952 174.618 176.600 -0.049 0.000 1.071 439 E CA -1.790 54.586 56.400 -0.040 0.000 0.851 439 E CB 0.556 30.237 29.700 -0.032 0.000 1.066 439 E HN 0.151 nan 8.360 nan 0.000 0.396 440 P HA 0.054 nan 4.420 nan 0.000 0.271 440 P C -0.258 176.996 177.300 -0.076 0.000 1.218 440 P CA 0.047 63.107 63.100 -0.068 0.000 0.780 440 P CB 0.851 32.511 31.700 -0.066 0.000 0.901 441 I N 2.027 122.538 120.570 -0.098 0.000 2.396 441 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 441 I C 0.323 176.355 176.117 -0.142 0.000 1.056 441 I CA -0.591 60.635 61.300 -0.123 0.000 1.365 441 I CB 0.872 38.756 38.000 -0.194 0.000 1.407 441 I HN 0.028 nan 8.210 nan 0.000 0.509 442 V N 7.981 127.824 119.914 -0.117 0.000 2.383 442 V HA 0.348 4.468 4.120 -0.000 0.000 0.275 442 V C 0.355 176.363 176.094 -0.144 0.000 1.036 442 V CA -0.462 61.763 62.300 -0.125 0.000 0.889 442 V CB 1.054 32.814 31.823 -0.105 0.000 0.985 442 V HN 0.490 nan 8.190 nan 0.000 0.459 443 L N 6.289 127.411 121.223 -0.170 0.000 2.358 443 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 443 L C -2.347 174.337 176.870 -0.310 0.000 1.032 443 L CA -2.091 52.632 54.840 -0.195 0.000 0.805 443 L CB 1.556 43.521 42.059 -0.157 0.000 1.253 443 L HN 0.381 nan 8.230 nan 0.000 0.452 444 P HA 0.095 nan 4.420 nan 0.000 0.272 444 P C 0.838 177.594 177.300 -0.907 0.000 1.223 444 P CA -0.206 62.339 63.100 -0.924 0.000 0.784 444 P CB 0.893 31.655 31.700 -1.565 0.000 0.923 445 I N 1.271 121.305 120.570 -0.892 0.000 2.423 445 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 445 I C 0.730 176.524 176.117 -0.539 0.000 1.151 445 I CA 1.277 62.260 61.300 -0.528 0.000 1.421 445 I CB -0.075 37.742 38.000 -0.305 0.000 1.079 445 I HN 0.462 nan 8.210 nan 0.000 0.431 446 W N 0.790 121.763 121.300 -0.545 0.000 3.405 446 W HA 0.323 4.983 4.660 -0.001 0.000 0.300 446 W C 0.322 176.684 176.519 -0.262 0.000 1.286 446 W CA -1.174 55.810 57.345 -0.600 0.000 1.762 446 W CB -1.660 27.313 29.460 -0.810 0.000 1.087 446 W HN 0.029 nan 8.180 nan 0.000 0.703 447 D N 2.668 122.940 120.400 -0.213 0.000 2.455 447 D HA -0.018 4.621 4.640 -0.000 0.000 0.241 447 D C -0.534 175.725 176.300 -0.068 0.000 1.138 447 D CA -0.932 53.013 54.000 -0.091 0.000 0.877 447 D CB 1.368 42.086 40.800 -0.136 0.000 1.187 447 D HN -0.154 nan 8.370 nan 0.000 0.451 448 P HA -0.151 nan 4.420 nan 0.000 0.222 448 P C 0.210 177.373 177.300 -0.229 0.000 1.142 448 P CA 0.854 63.846 63.100 -0.180 0.000 0.788 448 P CB 0.169 31.734 31.700 -0.225 0.000 0.767 449 M N 0.238 119.735 119.600 -0.172 0.000 3.590 449 M HA 0.300 4.779 4.480 -0.000 0.000 0.214 449 M C 0.981 177.285 176.300 0.006 0.000 1.306 449 M CA -0.167 55.027 55.300 -0.176 0.000 1.479 449 M CB -0.024 32.486 32.600 -0.150 0.000 1.083 449 M HN -0.117 nan 8.290 nan 0.000 0.617 450 G N 0.440 109.225 108.800 -0.026 0.000 3.407 450 G HA2 0.686 4.646 3.960 -0.000 0.000 0.187 450 G HA3 0.686 4.646 3.960 -0.000 0.000 0.187 450 G C -0.709 174.201 174.900 0.016 0.000 1.262 450 G CA -0.345 44.775 45.100 0.033 0.000 0.808 450 G HN 0.538 nan 8.290 nan 0.000 0.687 451 A N 0.034 122.822 122.820 -0.054 0.000 2.520 451 A HA 0.482 4.802 4.320 -0.000 0.000 0.245 451 A C -0.210 177.298 177.584 -0.128 0.000 1.072 451 A CA -0.082 51.871 52.037 -0.140 0.000 0.761 451 A CB -0.106 18.768 19.000 -0.211 0.000 1.004 451 A HN 0.332 nan 8.150 nan 0.000 0.499 452 L N 2.881 124.032 121.223 -0.121 0.000 2.356 452 L HA 0.430 4.770 4.340 -0.000 0.000 0.282 452 L C 0.886 177.709 176.870 -0.078 0.000 1.132 452 L CA 0.279 55.088 54.840 -0.051 0.000 0.923 452 L CB -1.134 40.983 42.059 0.097 0.000 1.278 452 L HN 0.794 nan 8.230 nan 0.000 0.436 453 A N 0.000 122.751 122.820 -0.116 0.000 2.254 453 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 453 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 453 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 453 A HN 0.000 nan 8.150 nan 0.000 0.486