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 2nwx_1_C DATA FIRST_RESID 12 DATA SEQUENCE VLQKILIGLI LGAIVGLILG HYGYAHAVHT YVKPFGDLFV RLLKMLVMPI DATA SEQUENCE VFASLVVGAA SISPARLGRV GVKIVVYYLL TSAFAVTLGI IMARLFNPGA DATA SEQUENCE GIHLAVGGQQ FQXXXXPPLV HILLDIVPTN PFGALANGQV LPTIFFAIIL DATA SEQUENCE GIAITYLMNS ENEKVRKSAE TLLDAINGLA EAMYKIVNGV MQYAPIGVFA DATA SEQUENCE LIAYVMAEQG VHVVGELAKV TAAVYVGLTL QILLVYFVLL KIYGIDPISF DATA SEQUENCE IKHAKDAMLT AFVTRSSSGT LPVTMRVAKE MGISEGIYSF TLPLGATINM DATA SEQUENCE DGTALYQGVC TFFIANALGS HLTVGQQLTI VLTAVLASIG TAGVPGAGAI DATA SEQUENCE MLAMVLHSVG LPLTDPNVAA AYAMILGIDA ILDMGRTMVN VTGDLTGTAI DATA SEQUENCE VAKTE 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.076 176.094 -0.030 0.000 1.182 12 V CA 0.000 62.283 62.300 -0.027 0.000 1.235 12 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 13 L N 0.640 121.847 121.223 -0.027 0.000 2.851 13 L HA 0.789 5.128 4.340 -0.002 0.000 0.237 13 L C 1.298 178.153 176.870 -0.026 0.000 1.257 13 L CA 1.605 56.429 54.840 -0.026 0.000 1.061 13 L CB -0.810 41.236 42.059 -0.021 0.000 1.372 13 L HN 2.004 nan 8.230 nan 0.000 0.493 14 Q N -1.125 118.658 119.800 -0.029 0.000 2.189 14 Q HA 0.322 4.661 4.340 -0.002 0.000 0.223 14 Q C 2.102 178.081 176.000 -0.036 0.000 0.828 14 Q CA 0.992 56.779 55.803 -0.027 0.000 0.967 14 Q CB -0.304 28.421 28.738 -0.022 0.000 1.139 14 Q HN 0.888 nan 8.270 nan 0.000 0.497 15 K N 0.335 120.707 120.400 -0.046 0.000 2.283 15 K HA 0.159 4.478 4.320 -0.002 0.000 0.202 15 K C 1.897 178.454 176.600 -0.071 0.000 1.048 15 K CA 1.233 57.481 56.287 -0.065 0.000 0.948 15 K CB -0.424 32.031 32.500 -0.074 0.000 0.742 15 K HN 0.469 nan 8.250 nan 0.000 0.458 16 I N 0.815 121.350 120.570 -0.058 0.000 2.202 16 I HA -0.160 4.008 4.170 -0.002 0.000 0.242 16 I C 2.134 178.235 176.117 -0.027 0.000 1.091 16 I CA 0.689 61.957 61.300 -0.053 0.000 1.368 16 I CB -0.035 37.941 38.000 -0.040 0.000 1.058 16 I HN 0.187 nan 8.210 nan 0.000 0.410 17 L N -0.100 121.110 121.223 -0.023 0.000 2.156 17 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 17 L C 2.849 179.715 176.870 -0.007 0.000 1.095 17 L CA 1.835 56.667 54.840 -0.013 0.000 0.770 17 L CB -1.798 40.251 42.059 -0.017 0.000 0.914 17 L HN 0.313 nan 8.230 nan 0.000 0.439 18 I N -0.394 120.163 120.570 -0.022 0.000 2.315 18 I HA -0.046 4.123 4.170 -0.002 0.000 0.248 18 I C 2.545 178.651 176.117 -0.018 0.000 1.117 18 I CA 1.890 63.172 61.300 -0.029 0.000 1.404 18 I CB -1.566 36.401 38.000 -0.055 0.000 1.071 18 I HN 0.296 nan 8.210 nan 0.000 0.419 19 G N -0.284 108.508 108.800 -0.013 0.000 2.396 19 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.214 19 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.214 19 G C 1.677 176.685 174.900 0.179 0.000 1.166 19 G CA 0.972 46.110 45.100 0.063 0.000 0.793 19 G HN 0.661 nan 8.290 nan 0.000 0.533 20 L N 0.462 121.740 121.223 0.092 0.000 2.042 20 L HA -0.021 4.318 4.340 -0.002 0.000 0.210 20 L C 2.353 179.279 176.870 0.093 0.000 1.076 20 L CA 1.552 56.447 54.840 0.092 0.000 0.749 20 L CB -0.177 41.914 42.059 0.054 0.000 0.893 20 L HN 0.084 nan 8.230 nan 0.000 0.432 21 I N -1.089 119.524 120.570 0.072 0.000 2.296 21 I HA -0.131 4.037 4.170 -0.002 0.000 0.242 21 I C 2.394 178.564 176.117 0.088 0.000 1.087 21 I CA 1.021 62.356 61.300 0.058 0.000 1.393 21 I CB -1.215 36.801 38.000 0.027 0.000 1.093 21 I HN 0.339 nan 8.210 nan 0.000 0.421 22 L N 1.579 122.870 121.223 0.113 0.000 2.013 22 L HA -0.139 4.199 4.340 -0.002 0.000 0.212 22 L C 2.360 179.412 176.870 0.304 0.000 1.073 22 L CA 2.468 57.409 54.840 0.169 0.000 0.753 22 L CB -1.247 40.873 42.059 0.103 0.000 0.890 22 L HN 0.241 nan 8.230 nan 0.000 0.432 23 G N -1.365 107.682 108.800 0.412 0.000 2.418 23 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.217 23 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.217 23 G C 1.612 176.494 174.900 -0.031 0.000 1.158 23 G CA 0.834 45.971 45.100 0.062 0.000 0.771 23 G HN 0.685 nan 8.290 nan 0.000 0.545 24 A N 0.410 123.253 122.820 0.039 0.000 1.908 24 A HA -0.004 4.315 4.320 -0.002 0.000 0.218 24 A C 2.340 179.938 177.584 0.022 0.000 1.181 24 A CA 1.579 53.634 52.037 0.030 0.000 0.627 24 A CB -0.311 18.720 19.000 0.053 0.000 0.818 24 A HN 0.313 nan 8.150 nan 0.000 0.445 25 I N -0.839 119.755 120.570 0.040 0.000 2.162 25 I HA -0.135 4.033 4.170 -0.002 0.000 0.238 25 I C 2.462 178.595 176.117 0.027 0.000 1.076 25 I CA 1.017 62.335 61.300 0.030 0.000 1.353 25 I CB -0.540 37.481 38.000 0.035 0.000 1.063 25 I HN 0.113 nan 8.210 nan 0.000 0.408 26 V N 0.901 120.850 119.914 0.059 0.000 2.324 26 V HA -0.281 3.838 4.120 -0.002 0.000 0.250 26 V C 2.481 178.581 176.094 0.009 0.000 1.060 26 V CA 2.151 64.484 62.300 0.056 0.000 1.042 26 V CB -1.735 30.184 31.823 0.160 0.000 0.650 26 V HN 0.597 nan 8.190 nan 0.000 0.450 27 G N -0.210 108.570 108.800 -0.033 0.000 2.604 27 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.216 27 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.216 27 G C 1.514 176.427 174.900 0.021 0.000 1.265 27 G CA 1.185 46.270 45.100 -0.024 0.000 0.804 27 G HN 0.384 nan 8.290 nan 0.000 0.579 28 L N 0.843 122.077 121.223 0.017 0.000 2.054 28 L HA -0.174 4.164 4.340 -0.002 0.000 0.220 28 L C 2.819 179.729 176.870 0.067 0.000 1.081 28 L CA 1.573 56.435 54.840 0.037 0.000 0.780 28 L CB -0.532 41.537 42.059 0.018 0.000 0.893 28 L HN 0.361 nan 8.230 nan 0.000 0.438 29 I N -1.569 119.017 120.570 0.028 0.000 2.113 29 I HA -0.354 3.814 4.170 -0.002 0.000 0.238 29 I C 2.355 178.501 176.117 0.048 0.000 1.070 29 I CA 1.469 62.763 61.300 -0.010 0.000 1.332 29 I CB -0.297 37.644 38.000 -0.098 0.000 1.044 29 I HN 0.210 nan 8.210 nan 0.000 0.402 30 L N 0.287 121.548 121.223 0.063 0.000 2.191 30 L HA -0.155 4.183 4.340 -0.002 0.000 0.212 30 L C 2.352 179.377 176.870 0.258 0.000 1.103 30 L CA 1.367 56.304 54.840 0.163 0.000 0.769 30 L CB -0.678 41.467 42.059 0.143 0.000 0.908 30 L HN 0.348 nan 8.230 nan 0.000 0.438 31 G N -2.656 106.269 108.800 0.208 0.000 2.623 31 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.214 31 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.214 31 G C 1.457 176.479 174.900 0.205 0.000 1.138 31 G CA -0.054 45.162 45.100 0.193 0.000 0.794 31 G HN 0.397 nan 8.290 nan 0.000 0.535 32 H N -0.703 118.485 119.070 0.196 0.000 2.529 32 H HA 0.062 4.617 4.556 -0.002 0.000 0.277 32 H C 0.357 175.839 175.328 0.257 0.000 0.999 32 H CA 0.623 56.805 56.048 0.223 0.000 1.256 32 H CB 0.352 30.293 29.762 0.298 0.000 1.402 32 H HN 0.359 nan 8.280 nan 0.000 0.566 33 Y N -0.162 120.162 120.300 0.040 0.000 2.751 33 Y HA 0.277 4.826 4.550 -0.002 0.000 0.289 33 Y C 1.490 177.241 175.900 -0.248 0.000 1.110 33 Y CA -0.039 58.027 58.100 -0.057 0.000 1.251 33 Y CB 0.382 38.879 38.460 0.062 0.000 1.178 33 Y HN 0.282 nan 8.280 nan 0.000 0.540 34 G N -0.204 108.546 108.800 -0.082 0.000 2.203 34 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.263 34 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.263 34 G C 0.234 175.034 174.900 -0.166 0.000 1.012 34 G CA 0.307 45.310 45.100 -0.162 0.000 0.749 34 G HN 0.632 nan 8.290 nan 0.000 0.512 35 Y N -0.398 119.982 120.300 0.133 0.000 2.756 35 Y HA 0.443 4.992 4.550 -0.002 0.000 0.300 35 Y C 2.303 178.304 175.900 0.170 0.000 1.113 35 Y CA -0.011 58.169 58.100 0.134 0.000 1.291 35 Y CB 0.355 38.878 38.460 0.106 0.000 1.175 35 Y HN 0.356 nan 8.280 nan 0.000 0.534 36 A N -0.755 122.254 122.820 0.316 0.000 2.084 36 A HA -0.249 4.069 4.320 -0.002 0.000 0.221 36 A C 1.312 179.134 177.584 0.396 0.000 1.161 36 A CA 1.948 54.179 52.037 0.324 0.000 0.653 36 A CB -0.389 18.787 19.000 0.292 0.000 0.802 36 A HN 0.570 nan 8.150 nan 0.000 0.457 37 H N -1.950 117.266 119.070 0.244 0.000 2.639 37 H HA 0.434 4.989 4.556 -0.003 0.000 0.267 37 H C 2.240 177.713 175.328 0.242 0.000 0.958 37 H CA 0.486 56.672 56.048 0.230 0.000 1.221 37 H CB 0.071 29.928 29.762 0.159 0.000 1.446 37 H HN 0.450 nan 8.280 nan 0.000 0.512 38 A N 0.247 123.258 122.820 0.318 0.000 1.930 38 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 38 A C 2.304 179.974 177.584 0.144 0.000 1.175 38 A CA 1.567 53.658 52.037 0.090 0.000 0.627 38 A CB -0.724 18.167 19.000 -0.182 0.000 0.815 38 A HN 0.205 nan 8.150 nan 0.000 0.443 39 V N -0.343 119.688 119.914 0.195 0.000 2.229 39 V HA -0.260 3.859 4.120 -0.002 0.000 0.243 39 V C 2.548 178.732 176.094 0.151 0.000 1.042 39 V CA 2.081 64.494 62.300 0.189 0.000 1.000 39 V CB -1.060 30.909 31.823 0.243 0.000 0.637 39 V HN 0.784 nan 8.190 nan 0.000 0.446 40 H N 0.581 119.678 119.070 0.045 0.000 2.390 40 H HA -0.207 4.348 4.556 -0.003 0.000 0.298 40 H C 2.108 177.333 175.328 -0.171 0.000 1.106 40 H CA 2.440 58.367 56.048 -0.201 0.000 1.297 40 H CB -0.226 29.378 29.762 -0.264 0.000 1.375 40 H HN 0.581 nan 8.280 nan 0.000 0.509 41 T N -1.702 112.939 114.554 0.144 0.000 3.043 41 T HA -0.061 4.288 4.350 -0.002 0.000 0.263 41 T C 1.396 176.079 174.700 -0.028 0.000 1.094 41 T CA 0.721 62.889 62.100 0.113 0.000 1.127 41 T CB -0.115 68.917 68.868 0.273 0.000 0.905 41 T HN 0.261 nan 8.240 nan 0.000 0.490 42 Y N -0.953 119.291 120.300 -0.092 0.000 2.452 42 Y HA 0.319 4.868 4.550 -0.002 0.000 0.262 42 Y C 2.103 177.936 175.900 -0.111 0.000 1.089 42 Y CA -0.201 57.844 58.100 -0.091 0.000 1.262 42 Y CB 1.210 39.661 38.460 -0.015 0.000 1.236 42 Y HN 0.094 nan 8.280 nan 0.000 0.512 43 V N -1.311 118.620 119.914 0.028 0.000 3.137 43 V HA 0.108 4.227 4.120 -0.002 0.000 0.236 43 V C 2.074 178.137 176.094 -0.052 0.000 1.260 43 V CA 1.190 63.534 62.300 0.074 0.000 1.244 43 V CB -0.357 31.525 31.823 0.098 0.000 1.016 43 V HN 0.104 nan 8.190 nan 0.000 0.477 44 K N 1.029 121.305 120.400 -0.206 0.000 2.515 44 K HA -0.034 4.285 4.320 -0.002 0.000 0.196 44 K C -0.181 176.240 176.600 -0.298 0.000 1.038 44 K CA 1.564 57.657 56.287 -0.323 0.000 0.967 44 K CB -1.964 30.090 32.500 -0.742 0.000 0.780 44 K HN 0.592 nan 8.250 nan 0.000 0.483 45 P HA -0.007 nan 4.420 nan 0.000 0.216 45 P C 1.050 178.280 177.300 -0.118 0.000 1.153 45 P CA 0.587 63.503 63.100 -0.306 0.000 0.844 45 P CB -0.076 31.333 31.700 -0.484 0.000 0.787 46 F N -0.203 119.784 119.950 0.060 0.000 2.216 46 F HA -0.092 4.434 4.527 -0.002 0.000 0.300 46 F C 2.538 178.473 175.800 0.225 0.000 1.085 46 F CA 0.954 59.069 58.000 0.191 0.000 1.326 46 F CB -1.107 37.983 39.000 0.150 0.000 1.027 46 F HN -0.024 nan 8.300 nan 0.000 0.497 47 G N -0.594 108.375 108.800 0.282 0.000 2.408 47 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 47 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 47 G C 1.301 176.345 174.900 0.239 0.000 1.150 47 G CA 0.927 46.166 45.100 0.231 0.000 0.776 47 G HN 0.207 nan 8.290 nan 0.000 0.542 48 D N -0.074 120.396 120.400 0.117 0.000 2.162 48 D HA -0.036 4.603 4.640 -0.002 0.000 0.203 48 D C 2.460 178.820 176.300 0.101 0.000 0.967 48 D CA 0.267 54.304 54.000 0.060 0.000 0.840 48 D CB -0.082 40.690 40.800 -0.048 0.000 0.972 48 D HN 0.200 nan 8.370 nan 0.000 0.482 49 L N 0.834 122.152 121.223 0.159 0.000 1.990 49 L HA -0.212 4.127 4.340 -0.002 0.000 0.213 49 L C 2.147 179.134 176.870 0.196 0.000 1.072 49 L CA 1.595 56.522 54.840 0.146 0.000 0.755 49 L CB -1.076 41.101 42.059 0.196 0.000 0.889 49 L HN -0.042 nan 8.230 nan 0.000 0.432 50 F N -0.407 119.704 119.950 0.269 0.000 2.087 50 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 50 F C 2.132 178.012 175.800 0.133 0.000 1.100 50 F CA 2.215 60.396 58.000 0.302 0.000 1.226 50 F CB -0.877 38.340 39.000 0.361 0.000 0.983 50 F HN 0.002 nan 8.300 nan 0.000 0.479 51 V N 1.034 120.909 119.914 -0.066 0.000 2.307 51 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 51 V C 2.640 178.638 176.094 -0.159 0.000 1.045 51 V CA 1.841 64.012 62.300 -0.216 0.000 1.024 51 V CB -0.768 31.008 31.823 -0.079 0.000 0.651 51 V HN 0.200 nan 8.190 nan 0.000 0.449 52 R N 0.117 120.572 120.500 -0.075 0.000 2.133 52 R HA -0.212 4.127 4.340 -0.002 0.000 0.245 52 R C 2.225 178.475 176.300 -0.084 0.000 1.137 52 R CA 1.824 57.884 56.100 -0.066 0.000 0.947 52 R CB -1.283 28.991 30.300 -0.042 0.000 0.865 52 R HN 0.463 nan 8.270 nan 0.000 0.437 53 L N 0.426 121.594 121.223 -0.092 0.000 1.989 53 L HA -0.191 4.147 4.340 -0.002 0.000 0.211 53 L C 2.530 179.332 176.870 -0.114 0.000 1.071 53 L CA 1.238 56.026 54.840 -0.087 0.000 0.749 53 L CB -0.536 41.488 42.059 -0.059 0.000 0.890 53 L HN 0.154 nan 8.230 nan 0.000 0.431 54 L N -0.485 120.618 121.223 -0.199 0.000 2.265 54 L HA -0.168 4.170 4.340 -0.002 0.000 0.215 54 L C 2.687 179.477 176.870 -0.133 0.000 1.117 54 L CA 0.985 55.705 54.840 -0.201 0.000 0.782 54 L CB -0.639 41.214 42.059 -0.343 0.000 0.914 54 L HN 0.340 nan 8.230 nan 0.000 0.441 55 K N 0.007 120.336 120.400 -0.118 0.000 2.007 55 K HA -0.168 4.150 4.320 -0.002 0.000 0.206 55 K C 1.973 178.536 176.600 -0.061 0.000 1.047 55 K CA 1.081 57.320 56.287 -0.080 0.000 0.937 55 K CB -0.485 31.973 32.500 -0.070 0.000 0.718 55 K HN 0.237 nan 8.250 nan 0.000 0.438 56 M N 1.198 120.762 119.600 -0.060 0.000 2.124 56 M HA -0.255 4.223 4.480 -0.002 0.000 0.253 56 M C 1.829 178.106 176.300 -0.039 0.000 1.077 56 M CA 1.830 57.103 55.300 -0.045 0.000 1.085 56 M CB -0.209 32.364 32.600 -0.045 0.000 1.320 56 M HN 0.065 nan 8.290 nan 0.000 0.404 57 L N -0.981 120.213 121.223 -0.049 0.000 2.395 57 L HA -0.081 4.258 4.340 -0.002 0.000 0.218 57 L C 2.191 179.033 176.870 -0.047 0.000 1.130 57 L CA 0.044 54.853 54.840 -0.051 0.000 0.826 57 L CB -0.620 41.400 42.059 -0.066 0.000 0.941 57 L HN 0.183 nan 8.230 nan 0.000 0.451 58 V N -0.610 119.280 119.914 -0.040 0.000 2.343 58 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 58 V C 2.636 178.733 176.094 0.003 0.000 1.051 58 V CA 1.496 63.781 62.300 -0.026 0.000 1.036 58 V CB -0.404 31.405 31.823 -0.024 0.000 0.654 58 V HN 0.348 nan 8.190 nan 0.000 0.451 59 M N -0.568 119.037 119.600 0.008 0.000 2.067 59 M HA -0.049 4.430 4.480 -0.002 0.000 0.260 59 M C 0.200 176.549 176.300 0.082 0.000 1.069 59 M CA 2.085 57.405 55.300 0.034 0.000 1.117 59 M CB -2.438 30.168 32.600 0.010 0.000 1.334 59 M HN 0.261 nan 8.290 nan 0.000 0.407 60 P HA -0.101 nan 4.420 nan 0.000 0.214 60 P C 1.964 179.330 177.300 0.110 0.000 1.162 60 P CA 1.112 64.285 63.100 0.122 0.000 0.879 60 P CB -0.038 31.704 31.700 0.069 0.000 0.786 61 I N -0.548 120.022 120.570 0.001 0.000 2.143 61 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 61 I C 1.903 178.022 176.117 0.003 0.000 1.068 61 I CA 1.772 63.016 61.300 -0.093 0.000 1.326 61 I CB -0.256 37.612 38.000 -0.219 0.000 1.028 61 I HN -0.193 nan 8.210 nan 0.000 0.412 62 V N 0.547 120.500 119.914 0.064 0.000 2.307 62 V HA -0.308 3.810 4.120 -0.002 0.000 0.245 62 V C 2.154 178.350 176.094 0.169 0.000 1.045 62 V CA 2.182 64.549 62.300 0.112 0.000 1.024 62 V CB -0.820 31.071 31.823 0.114 0.000 0.651 62 V HN 0.475 nan 8.190 nan 0.000 0.449 63 F N 1.555 121.540 119.950 0.058 0.000 2.046 63 F HA -0.164 4.362 4.527 -0.002 0.000 0.297 63 F C 2.299 178.144 175.800 0.076 0.000 1.123 63 F CA 1.617 59.667 58.000 0.084 0.000 1.199 63 F CB -0.968 38.087 39.000 0.093 0.000 0.972 63 F HN 0.070 nan 8.300 nan 0.000 0.474 64 A N -0.162 122.637 122.820 -0.034 0.000 1.841 64 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 64 A C 2.367 179.874 177.584 -0.129 0.000 1.199 64 A CA 2.437 54.378 52.037 -0.159 0.000 0.621 64 A CB -1.536 17.488 19.000 0.039 0.000 0.835 64 A HN 0.456 nan 8.150 nan 0.000 0.445 65 S N -0.780 114.921 115.700 0.002 0.000 2.440 65 S HA -0.132 4.336 4.470 -0.002 0.000 0.240 65 S C 1.677 176.252 174.600 -0.041 0.000 1.014 65 S CA 1.415 59.645 58.200 0.050 0.000 0.980 65 S CB -0.302 63.018 63.200 0.199 0.000 0.775 65 S HN 0.438 nan 8.310 nan 0.000 0.499 66 L N 0.982 122.161 121.223 -0.074 0.000 2.249 66 L HA 0.177 4.516 4.340 -0.002 0.000 0.207 66 L C 2.010 178.779 176.870 -0.168 0.000 1.090 66 L CA 1.111 55.904 54.840 -0.077 0.000 0.802 66 L CB -0.485 41.576 42.059 0.004 0.000 0.947 66 L HN 0.094 nan 8.230 nan 0.000 0.453 67 V N -1.122 118.619 119.914 -0.288 0.000 2.307 67 V HA -0.220 3.898 4.120 -0.002 0.000 0.245 67 V C 2.433 178.406 176.094 -0.200 0.000 1.045 67 V CA 1.674 63.785 62.300 -0.315 0.000 1.024 67 V CB -0.501 31.028 31.823 -0.491 0.000 0.651 67 V HN 0.285 nan 8.190 nan 0.000 0.449 68 V N 1.111 120.927 119.914 -0.164 0.000 2.515 68 V HA -0.118 4.001 4.120 -0.002 0.000 0.250 68 V C 2.597 178.623 176.094 -0.114 0.000 1.058 68 V CA 1.886 64.121 62.300 -0.108 0.000 1.064 68 V CB -1.450 30.334 31.823 -0.066 0.000 0.675 68 V HN 0.607 nan 8.190 nan 0.000 0.461 69 G N -0.138 108.583 108.800 -0.132 0.000 2.535 69 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.218 69 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.218 69 G C 1.139 175.957 174.900 -0.137 0.000 1.122 69 G CA 0.641 45.652 45.100 -0.149 0.000 0.769 69 G HN 0.645 nan 8.290 nan 0.000 0.549 70 A N 0.260 122.996 122.820 -0.139 0.000 2.579 70 A HA 0.752 5.070 4.320 -0.002 0.000 0.273 70 A C 1.996 179.520 177.584 -0.101 0.000 1.363 70 A CA 0.891 52.848 52.037 -0.135 0.000 0.953 70 A CB -0.369 18.535 19.000 -0.160 0.000 1.034 70 A HN 0.450 nan 8.150 nan 0.000 0.536 71 A N 0.845 123.609 122.820 -0.094 0.000 1.844 71 A HA 0.040 4.359 4.320 -0.002 0.000 0.214 71 A C 1.926 179.470 177.584 -0.065 0.000 1.217 71 A CA 1.368 53.362 52.037 -0.072 0.000 0.644 71 A CB -1.455 17.501 19.000 -0.073 0.000 0.850 71 A HN 1.472 nan 8.150 nan 0.000 0.456 72 S N -0.519 115.136 115.700 -0.075 0.000 2.548 72 S HA 0.037 4.505 4.470 -0.002 0.000 0.266 72 S C 0.313 174.874 174.600 -0.065 0.000 1.374 72 S CA 0.008 58.166 58.200 -0.070 0.000 0.997 72 S CB -0.529 62.622 63.200 -0.081 0.000 0.855 72 S HN 0.438 nan 8.310 nan 0.000 0.534 73 I N 2.800 123.336 120.570 -0.057 0.000 2.741 73 I HA -0.064 4.105 4.170 -0.002 0.000 0.288 73 I C 1.818 177.904 176.117 -0.053 0.000 1.192 73 I CA 0.441 61.715 61.300 -0.044 0.000 1.426 73 I CB 0.410 38.385 38.000 -0.040 0.000 1.367 73 I HN 0.975 nan 8.210 nan 0.000 0.563 74 S N 8.582 124.271 115.700 -0.018 0.000 2.404 74 S HA -0.071 4.397 4.470 -0.002 0.000 0.216 74 S C -0.626 173.942 174.600 -0.054 0.000 1.039 74 S CA 1.565 59.749 58.200 -0.026 0.000 1.062 74 S CB -0.775 62.469 63.200 0.073 0.000 1.046 74 S HN 0.568 nan 8.310 nan 0.000 0.415 75 P HA 0.157 nan 4.420 nan 0.000 0.213 75 P C 0.927 178.197 177.300 -0.050 0.000 1.170 75 P CA 1.553 64.633 63.100 -0.033 0.000 0.893 75 P CB -0.418 31.276 31.700 -0.009 0.000 0.784 76 A N -0.926 121.868 122.820 -0.043 0.000 2.645 76 A HA 0.228 4.546 4.320 -0.002 0.000 0.245 76 A C 1.202 178.743 177.584 -0.073 0.000 1.758 76 A CA 0.153 52.161 52.037 -0.048 0.000 0.850 76 A CB -0.459 18.521 19.000 -0.033 0.000 1.656 76 A HN -0.032 nan 8.150 nan 0.000 0.641 77 R N -2.336 118.124 120.500 -0.066 0.000 3.713 77 R HA -0.285 4.054 4.340 -0.002 0.000 0.478 77 R C 1.476 177.696 176.300 -0.134 0.000 0.252 77 R CA 1.775 57.822 56.100 -0.087 0.000 1.389 77 R CB -2.454 27.789 30.300 -0.095 0.000 0.850 77 R HN 0.584 nan 8.270 nan 0.000 0.566 78 L N 0.503 121.601 121.223 -0.209 0.000 2.056 78 L HA -0.273 4.065 4.340 -0.002 0.000 0.237 78 L C 2.639 179.357 176.870 -0.252 0.000 1.106 78 L CA 2.854 57.485 54.840 -0.348 0.000 0.829 78 L CB -2.202 39.642 42.059 -0.358 0.000 0.924 78 L HN 0.794 nan 8.230 nan 0.000 0.447 79 G N -1.443 107.264 108.800 -0.154 0.000 2.586 79 G HA2 -0.385 3.573 3.960 -0.002 0.000 0.218 79 G HA3 -0.385 3.573 3.960 -0.002 0.000 0.218 79 G C 1.806 176.677 174.900 -0.048 0.000 1.216 79 G CA 2.708 47.758 45.100 -0.084 0.000 0.786 79 G HN 0.522 nan 8.290 nan 0.000 0.583 80 R N -0.205 120.270 120.500 -0.043 0.000 2.073 80 R HA 0.161 4.500 4.340 -0.002 0.000 0.234 80 R C 2.813 179.109 176.300 -0.008 0.000 1.134 80 R CA 1.763 57.854 56.100 -0.016 0.000 0.952 80 R CB -1.421 28.871 30.300 -0.014 0.000 0.850 80 R HN 0.443 nan 8.270 nan 0.000 0.433 81 V N 0.582 120.479 119.914 -0.029 0.000 2.332 81 V HA -0.132 3.987 4.120 -0.002 0.000 0.248 81 V C 2.531 178.679 176.094 0.091 0.000 1.055 81 V CA 2.456 64.760 62.300 0.005 0.000 1.038 81 V CB -0.921 30.894 31.823 -0.014 0.000 0.651 81 V HN 0.729 nan 8.190 nan 0.000 0.450 82 G N -0.514 108.342 108.800 0.093 0.000 2.587 82 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 82 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 82 G C 1.681 176.678 174.900 0.162 0.000 1.240 82 G CA 1.492 46.757 45.100 0.275 0.000 0.794 82 G HN 0.415 nan 8.290 nan 0.000 0.580 83 V N 0.960 120.929 119.914 0.093 0.000 2.317 83 V HA -0.271 3.848 4.120 -0.002 0.000 0.251 83 V C 2.844 178.973 176.094 0.058 0.000 1.065 83 V CA 2.572 64.916 62.300 0.072 0.000 1.049 83 V CB -0.545 31.308 31.823 0.049 0.000 0.651 83 V HN 0.395 nan 8.190 nan 0.000 0.450 84 K N -0.711 119.713 120.400 0.041 0.000 1.991 84 K HA -0.189 4.129 4.320 -0.002 0.000 0.212 84 K C 2.094 178.693 176.600 -0.002 0.000 1.049 84 K CA 1.882 58.182 56.287 0.022 0.000 0.932 84 K CB -0.399 32.100 32.500 -0.001 0.000 0.717 84 K HN 0.307 nan 8.250 nan 0.000 0.441 85 I N 0.893 121.432 120.570 -0.053 0.000 2.252 85 I HA -0.221 3.947 4.170 -0.002 0.000 0.245 85 I C 1.925 177.878 176.117 -0.274 0.000 1.102 85 I CA 1.065 62.210 61.300 -0.259 0.000 1.385 85 I CB -0.153 37.660 38.000 -0.310 0.000 1.064 85 I HN -0.080 nan 8.210 nan 0.000 0.414 86 V N -0.039 119.866 119.914 -0.016 0.000 2.231 86 V HA -0.352 3.767 4.120 -0.002 0.000 0.250 86 V C 2.542 178.706 176.094 0.117 0.000 1.058 86 V CA 2.235 64.607 62.300 0.121 0.000 1.022 86 V CB -0.804 31.101 31.823 0.136 0.000 0.640 86 V HN 0.304 nan 8.190 nan 0.000 0.445 87 V N -0.921 119.043 119.914 0.084 0.000 2.332 87 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 87 V C 2.175 178.315 176.094 0.077 0.000 1.055 87 V CA 2.554 64.901 62.300 0.078 0.000 1.038 87 V CB -0.862 31.003 31.823 0.069 0.000 0.651 87 V HN 0.709 nan 8.190 nan 0.000 0.450 88 Y N 0.025 120.293 120.300 -0.054 0.000 2.097 88 Y HA -0.322 4.226 4.550 -0.002 0.000 0.282 88 Y C 2.388 178.331 175.900 0.072 0.000 1.152 88 Y CA 1.832 59.895 58.100 -0.062 0.000 1.136 88 Y CB -0.702 37.638 38.460 -0.200 0.000 0.975 88 Y HN 0.308 nan 8.280 nan 0.000 0.498 89 Y N -0.928 119.374 120.300 0.003 0.000 2.128 89 Y HA -0.316 4.233 4.550 -0.002 0.000 0.284 89 Y C 2.462 178.299 175.900 -0.106 0.000 1.154 89 Y CA 0.529 58.590 58.100 -0.064 0.000 1.149 89 Y CB -0.301 38.217 38.460 0.096 0.000 0.976 89 Y HN 0.195 nan 8.280 nan 0.000 0.505 90 L N -0.009 121.293 121.223 0.132 0.000 2.013 90 L HA -0.280 4.058 4.340 -0.002 0.000 0.212 90 L C 2.201 179.084 176.870 0.022 0.000 1.073 90 L CA 1.897 56.779 54.840 0.070 0.000 0.753 90 L CB -1.397 40.704 42.059 0.070 0.000 0.890 90 L HN 0.344 nan 8.230 nan 0.000 0.432 91 L N -1.209 120.001 121.223 -0.022 0.000 2.131 91 L HA -0.142 4.197 4.340 -0.002 0.000 0.206 91 L C 2.527 179.376 176.870 -0.035 0.000 1.087 91 L CA 1.324 56.154 54.840 -0.017 0.000 0.767 91 L CB -0.980 41.061 42.059 -0.030 0.000 0.917 91 L HN 0.377 nan 8.230 nan 0.000 0.441 92 T N -3.510 110.940 114.554 -0.173 0.000 2.720 92 T HA -0.169 4.179 4.350 -0.002 0.000 0.268 92 T C 2.036 176.744 174.700 0.013 0.000 1.037 92 T CA 1.691 63.704 62.100 -0.144 0.000 1.144 92 T CB -0.438 68.271 68.868 -0.265 0.000 0.864 92 T HN 0.166 nan 8.240 nan 0.000 0.444 93 S N 1.725 117.434 115.700 0.015 0.000 2.357 93 S HA 0.236 4.705 4.470 -0.002 0.000 0.221 93 S C 2.693 177.320 174.600 0.045 0.000 1.031 93 S CA 0.768 58.990 58.200 0.036 0.000 0.982 93 S CB -0.850 62.364 63.200 0.024 0.000 0.853 93 S HN 0.733 nan 8.310 nan 0.000 0.458 94 A N 0.635 123.484 122.820 0.048 0.000 1.986 94 A HA -0.126 4.193 4.320 -0.002 0.000 0.220 94 A C 1.867 179.477 177.584 0.043 0.000 1.171 94 A CA 1.417 53.477 52.037 0.039 0.000 0.640 94 A CB -0.782 18.245 19.000 0.045 0.000 0.811 94 A HN 0.488 nan 8.150 nan 0.000 0.451 95 F N 0.464 120.380 119.950 -0.057 0.000 2.084 95 F HA 0.019 4.545 4.527 -0.002 0.000 0.296 95 F C 2.652 178.409 175.800 -0.072 0.000 1.111 95 F CA 1.160 59.120 58.000 -0.066 0.000 1.224 95 F CB -0.526 38.424 39.000 -0.084 0.000 0.991 95 F HN 0.257 nan 8.300 nan 0.000 0.471 96 A N -0.207 122.690 122.820 0.129 0.000 1.927 96 A HA -0.270 4.048 4.320 -0.002 0.000 0.220 96 A C 2.365 179.916 177.584 -0.055 0.000 1.185 96 A CA 2.280 54.343 52.037 0.044 0.000 0.639 96 A CB -1.680 17.349 19.000 0.048 0.000 0.820 96 A HN 0.425 nan 8.150 nan 0.000 0.451 97 V N -0.328 119.543 119.914 -0.072 0.000 2.261 97 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 97 V C 2.394 178.376 176.094 -0.188 0.000 1.047 97 V CA 3.260 65.496 62.300 -0.107 0.000 1.015 97 V CB -1.204 30.572 31.823 -0.078 0.000 0.642 97 V HN 0.621 nan 8.190 nan 0.000 0.446 98 T N 1.443 115.848 114.554 -0.248 0.000 2.699 98 T HA -0.202 4.146 4.350 -0.002 0.000 0.268 98 T C 1.852 176.338 174.700 -0.356 0.000 1.036 98 T CA 1.925 63.827 62.100 -0.330 0.000 1.147 98 T CB -0.538 68.065 68.868 -0.442 0.000 0.862 98 T HN 0.369 nan 8.240 nan 0.000 0.446 99 L N 1.583 122.577 121.223 -0.383 0.000 2.042 99 L HA 0.081 4.419 4.340 -0.002 0.000 0.210 99 L C 2.560 179.342 176.870 -0.147 0.000 1.076 99 L CA 1.898 56.595 54.840 -0.237 0.000 0.749 99 L CB -1.427 40.558 42.059 -0.123 0.000 0.893 99 L HN 0.360 nan 8.230 nan 0.000 0.432 100 G N -1.095 107.616 108.800 -0.148 0.000 2.572 100 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.216 100 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.216 100 G C 1.483 176.248 174.900 -0.226 0.000 1.133 100 G CA 0.315 45.335 45.100 -0.134 0.000 0.791 100 G HN 0.310 nan 8.290 nan 0.000 0.538 101 I N 0.921 121.302 120.570 -0.315 0.000 2.202 101 I HA -0.024 4.145 4.170 -0.002 0.000 0.242 101 I C 2.670 178.562 176.117 -0.374 0.000 1.091 101 I CA 0.828 61.813 61.300 -0.526 0.000 1.368 101 I CB -0.867 36.871 38.000 -0.436 0.000 1.058 101 I HN 0.124 nan 8.210 nan 0.000 0.410 102 I N -0.011 120.430 120.570 -0.215 0.000 2.394 102 I HA -0.278 3.890 4.170 -0.002 0.000 0.251 102 I C 2.413 178.518 176.117 -0.019 0.000 1.136 102 I CA 0.925 62.161 61.300 -0.106 0.000 1.425 102 I CB -0.120 37.818 38.000 -0.103 0.000 1.079 102 I HN 0.141 nan 8.210 nan 0.000 0.425 103 M N -0.306 119.293 119.600 -0.002 0.000 2.296 103 M HA -0.056 4.423 4.480 -0.002 0.000 0.265 103 M C 2.121 178.552 176.300 0.218 0.000 1.064 103 M CA 1.238 56.623 55.300 0.141 0.000 1.109 103 M CB -1.145 31.511 32.600 0.093 0.000 1.396 103 M HN 0.262 nan 8.290 nan 0.000 0.430 104 A N -1.129 121.743 122.820 0.086 0.000 2.348 104 A HA 0.120 4.439 4.320 -0.002 0.000 0.224 104 A C 2.069 179.845 177.584 0.320 0.000 1.227 104 A CA 0.009 52.168 52.037 0.203 0.000 0.885 104 A CB -0.017 19.071 19.000 0.147 0.000 0.933 104 A HN 0.268 nan 8.150 nan 0.000 0.506 105 R N -0.502 120.113 120.500 0.191 0.000 2.140 105 R HA 0.185 4.524 4.340 -0.002 0.000 0.213 105 R C 1.556 177.931 176.300 0.124 0.000 1.059 105 R CA 0.266 56.491 56.100 0.207 0.000 1.000 105 R CB -0.356 30.027 30.300 0.138 0.000 0.910 105 R HN 0.390 nan 8.270 nan 0.000 0.455 106 L N 0.225 121.509 121.223 0.101 0.000 1.971 106 L HA 0.046 4.385 4.340 -0.002 0.000 0.208 106 L C 0.527 177.357 176.870 -0.067 0.000 1.083 106 L CA 1.213 56.047 54.840 -0.010 0.000 0.753 106 L CB -0.587 41.451 42.059 -0.036 0.000 0.893 106 L HN -0.043 nan 8.230 nan 0.000 0.436 107 F N 0.553 120.539 119.950 0.060 0.000 2.443 107 F HA 0.085 4.611 4.527 -0.002 0.000 0.353 107 F C 0.654 176.511 175.800 0.094 0.000 1.101 107 F CA -0.071 57.971 58.000 0.071 0.000 1.226 107 F CB -0.005 39.040 39.000 0.075 0.000 1.140 107 F HN 0.074 nan 8.300 nan 0.000 0.557 108 N N 4.132 122.975 118.700 0.239 0.000 2.816 108 N HA 0.345 5.083 4.740 -0.002 0.000 0.236 108 N C -2.734 172.880 175.510 0.173 0.000 1.076 108 N CA -1.933 51.224 53.050 0.179 0.000 0.902 108 N CB 0.679 39.225 38.487 0.099 0.000 1.149 108 N HN 0.078 nan 8.380 nan 0.000 0.506 109 P HA 0.365 nan 4.420 nan 0.000 0.234 109 P C -0.595 176.777 177.300 0.120 0.000 1.799 109 P CA -0.507 62.742 63.100 0.249 0.000 1.118 109 P CB 0.475 32.400 31.700 0.375 0.000 1.827 110 G N 0.981 109.790 108.800 0.015 0.000 2.864 110 G HA2 0.361 4.320 3.960 -0.002 0.000 0.223 110 G HA3 0.361 4.320 3.960 -0.002 0.000 0.223 110 G C -0.048 174.807 174.900 -0.075 0.000 3.561 110 G CA 0.143 45.165 45.100 -0.129 0.000 0.548 110 G HN 0.390 nan 8.290 nan 0.000 0.377 111 A N 0.949 123.746 122.820 -0.038 0.000 2.068 111 A HA 0.822 5.140 4.320 -0.002 0.000 0.206 111 A C 1.707 179.270 177.584 -0.034 0.000 1.822 111 A CA 1.005 53.025 52.037 -0.029 0.000 0.899 111 A CB -0.585 18.414 19.000 -0.001 0.000 1.251 111 A HN 2.025 nan 8.150 nan 0.000 0.599 112 G N 0.796 109.588 108.800 -0.014 0.000 2.150 112 G HA2 0.340 4.298 3.960 -0.002 0.000 0.250 112 G HA3 0.340 4.298 3.960 -0.002 0.000 0.250 112 G C -0.035 174.846 174.900 -0.031 0.000 1.179 112 G CA 0.031 45.125 45.100 -0.011 0.000 0.934 112 G HN 0.418 nan 8.290 nan 0.000 0.453 113 I N 1.690 122.243 120.570 -0.029 0.000 2.618 113 I HA 0.106 4.274 4.170 -0.002 0.000 0.284 113 I C 1.625 177.725 176.117 -0.028 0.000 1.146 113 I CA -0.075 61.201 61.300 -0.039 0.000 1.425 113 I CB 0.081 38.063 38.000 -0.031 0.000 1.383 113 I HN 0.787 nan 8.210 nan 0.000 0.562 114 H N 7.378 126.423 119.070 -0.041 0.000 3.426 114 H HA 0.134 4.689 4.556 -0.002 0.000 0.218 114 H C 0.035 175.367 175.328 0.006 0.000 0.938 114 H CA -0.083 55.957 56.048 -0.014 0.000 1.380 114 H CB -0.981 28.769 29.762 -0.021 0.000 1.571 114 H HN 0.494 nan 8.280 nan 0.000 0.524 115 L N 1.929 123.162 121.223 0.017 0.000 2.410 115 L HA 0.466 4.805 4.340 -0.002 0.000 0.273 115 L C 1.201 178.086 176.870 0.024 0.000 1.152 115 L CA 0.507 55.357 54.840 0.017 0.000 0.855 115 L CB 0.582 42.651 42.059 0.018 0.000 1.129 115 L HN 1.230 nan 8.230 nan 0.000 0.463 116 A N 2.694 125.524 122.820 0.018 0.000 2.434 116 A HA -0.032 4.287 4.320 -0.002 0.000 0.686 116 A C -0.762 176.836 177.584 0.023 0.000 0.139 116 A CA -0.371 51.677 52.037 0.019 0.000 0.029 116 A CB -1.123 17.891 19.000 0.023 0.000 3.971 116 A HN 0.422 nan 8.150 nan 0.000 0.548 117 V N 1.470 121.395 119.914 0.018 0.000 2.628 117 V HA 0.891 5.009 4.120 -0.002 0.000 0.306 117 V C 1.087 177.193 176.094 0.020 0.000 1.045 117 V CA 0.586 62.898 62.300 0.020 0.000 0.905 117 V CB 1.660 33.490 31.823 0.013 0.000 0.997 117 V HN 2.819 nan 8.190 nan 0.000 0.436 118 G N 2.642 111.457 108.800 0.025 0.000 2.798 118 G HA2 0.065 4.023 3.960 -0.002 0.000 0.167 118 G HA3 0.065 4.023 3.960 -0.002 0.000 0.167 118 G C 0.359 175.277 174.900 0.030 0.000 1.082 118 G CA 0.116 45.229 45.100 0.023 0.000 0.905 118 G HN 1.286 nan 8.290 nan 0.000 0.514 119 G N -1.362 107.462 108.800 0.040 0.000 2.828 119 G HA2 0.706 4.665 3.960 -0.002 0.000 0.201 119 G HA3 0.706 4.665 3.960 -0.002 0.000 0.201 119 G C 0.774 175.705 174.900 0.052 0.000 1.102 119 G CA 1.933 47.062 45.100 0.049 0.000 0.815 119 G HN 2.316 nan 8.290 nan 0.000 0.590 120 Q N -0.524 119.310 119.800 0.056 0.000 2.729 120 Q HA -0.033 4.305 4.340 -0.002 0.000 0.184 120 Q C -0.255 175.771 176.000 0.044 0.000 1.453 120 Q CA 1.360 57.188 55.803 0.042 0.000 0.579 120 Q CB -2.420 26.333 28.738 0.026 0.000 0.717 120 Q HN 0.771 nan 8.270 nan 0.000 0.316 121 Q N -0.310 119.512 119.800 0.037 0.000 2.418 121 Q HA 0.965 5.303 4.340 -0.002 0.000 0.276 121 Q C 0.813 176.810 176.000 -0.006 0.000 1.081 121 Q CA 0.067 55.887 55.803 0.027 0.000 0.864 121 Q CB 1.449 30.215 28.738 0.047 0.000 1.384 121 Q HN 1.583 nan 8.270 nan 0.000 0.467 122 F N -0.568 119.376 119.950 -0.009 0.000 2.181 122 F HA 0.793 5.318 4.527 -0.002 0.000 0.285 122 F C 0.448 176.222 175.800 -0.043 0.000 1.134 122 F CA 0.200 58.188 58.000 -0.020 0.000 1.139 122 F CB -0.659 38.335 39.000 -0.011 0.000 1.614 122 F HN 0.649 nan 8.300 nan 0.000 0.519 129 P HA 0.127 nan 4.420 nan 0.000 0.247 129 P C 0.868 178.195 177.300 0.044 0.000 1.225 129 P CA -0.120 62.994 63.100 0.024 0.000 0.768 129 P CB 0.182 31.903 31.700 0.036 0.000 1.020 130 L N -2.102 119.145 121.223 0.041 0.000 3.415 130 L HA -0.378 3.961 4.340 -0.002 0.000 0.185 130 L C 1.661 178.560 176.870 0.048 0.000 4.448 130 L CA 2.367 57.231 54.840 0.040 0.000 0.483 130 L CB -1.749 40.328 42.059 0.030 0.000 3.552 130 L HN -0.060 nan 8.230 nan 0.000 0.712 131 V N -0.450 119.494 119.914 0.050 0.000 2.261 131 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 131 V C 2.046 178.172 176.094 0.053 0.000 1.047 131 V CA 2.095 64.418 62.300 0.040 0.000 1.015 131 V CB -0.777 31.066 31.823 0.033 0.000 0.642 131 V HN 0.705 nan 8.190 nan 0.000 0.446 132 H N -0.503 118.561 119.070 -0.011 0.000 3.068 132 H HA 0.149 4.704 4.556 -0.002 0.000 0.297 132 H C 1.109 176.427 175.328 -0.016 0.000 1.135 132 H CA 0.568 56.607 56.048 -0.015 0.000 1.207 132 H CB -0.256 29.498 29.762 -0.013 0.000 1.307 132 H HN 0.432 nan 8.280 nan 0.000 0.624 133 I N -1.502 119.136 120.570 0.114 0.000 4.228 133 I HA -0.113 4.056 4.170 -0.002 0.000 0.298 133 I C 1.992 178.120 176.117 0.018 0.000 1.206 133 I CA 0.032 61.377 61.300 0.075 0.000 1.322 133 I CB 0.367 38.399 38.000 0.053 0.000 1.411 133 I HN 0.129 nan 8.210 nan 0.000 0.454 134 L N 1.084 122.309 121.223 0.003 0.000 2.017 134 L HA -0.183 4.155 4.340 -0.002 0.000 0.208 134 L C 2.498 179.324 176.870 -0.072 0.000 1.073 134 L CA 1.448 56.275 54.840 -0.021 0.000 0.745 134 L CB -0.561 41.493 42.059 -0.008 0.000 0.894 134 L HN 0.279 nan 8.230 nan 0.000 0.432 135 L N -0.039 121.125 121.223 -0.099 0.000 2.261 135 L HA -0.229 4.110 4.340 -0.002 0.000 0.216 135 L C 1.605 178.369 176.870 -0.176 0.000 1.114 135 L CA 1.089 55.832 54.840 -0.161 0.000 0.777 135 L CB -0.670 41.257 42.059 -0.221 0.000 0.910 135 L HN 0.348 nan 8.230 nan 0.000 0.440 136 D N -0.342 119.985 120.400 -0.121 0.000 2.355 136 D HA -0.024 4.615 4.640 -0.002 0.000 0.218 136 D C 2.105 178.350 176.300 -0.093 0.000 1.004 136 D CA 0.545 54.495 54.000 -0.085 0.000 0.880 136 D CB 0.096 40.899 40.800 0.005 0.000 0.911 136 D HN 0.315 nan 8.370 nan 0.000 0.528 137 I N 0.150 120.648 120.570 -0.120 0.000 2.353 137 I HA -0.102 4.066 4.170 -0.002 0.000 0.248 137 I C 0.509 176.433 176.117 -0.321 0.000 1.119 137 I CA 0.477 61.697 61.300 -0.134 0.000 1.417 137 I CB 0.008 37.953 38.000 -0.092 0.000 1.078 137 I HN -0.176 nan 8.210 nan 0.000 0.421 138 V N 4.522 124.141 119.914 -0.491 0.000 2.397 138 V HA 0.109 4.227 4.120 -0.002 0.000 0.262 138 V C -1.794 174.122 176.094 -0.296 0.000 1.047 138 V CA -1.267 60.620 62.300 -0.690 0.000 1.003 138 V CB -0.349 31.107 31.823 -0.612 0.000 1.037 138 V HN 0.109 nan 8.190 nan 0.000 0.480 139 P HA 0.183 nan 4.420 nan 0.000 0.272 139 P C 0.596 177.839 177.300 -0.095 0.000 1.240 139 P CA -0.121 62.920 63.100 -0.097 0.000 0.791 139 P CB 0.768 32.424 31.700 -0.073 0.000 0.978 140 T N -3.304 111.195 114.554 -0.093 0.000 3.001 140 T HA 0.122 4.471 4.350 -0.002 0.000 0.251 140 T C 0.538 175.184 174.700 -0.090 0.000 1.040 140 T CA 0.054 62.108 62.100 -0.076 0.000 0.985 140 T CB -0.193 68.641 68.868 -0.058 0.000 1.011 140 T HN 0.460 nan 8.240 nan 0.000 0.509 141 N N 1.073 119.692 118.700 -0.134 0.000 2.699 141 N HA 0.272 5.010 4.740 -0.002 0.000 0.271 141 N C -2.995 172.336 175.510 -0.298 0.000 1.216 141 N CA -1.582 51.360 53.050 -0.180 0.000 0.844 141 N CB 2.097 40.543 38.487 -0.068 0.000 1.462 141 N HN -0.198 nan 8.380 nan 0.000 0.555 142 P HA 0.077 nan 4.420 nan 0.000 0.220 142 P C 0.923 177.844 177.300 -0.632 0.000 1.148 142 P CA 0.943 63.567 63.100 -0.793 0.000 0.803 142 P CB 0.056 30.814 31.700 -1.570 0.000 0.782 143 F N -0.678 119.099 119.950 -0.288 0.000 2.259 143 F HA 0.028 4.554 4.527 -0.002 0.000 0.298 143 F C 2.579 178.281 175.800 -0.163 0.000 1.088 143 F CA 0.841 58.710 58.000 -0.219 0.000 1.358 143 F CB -1.369 37.535 39.000 -0.160 0.000 1.040 143 F HN -0.065 nan 8.300 nan 0.000 0.505 144 G N 0.446 109.258 108.800 0.020 0.000 2.511 144 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 144 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 144 G C 1.937 176.809 174.900 -0.047 0.000 1.218 144 G CA 1.025 46.117 45.100 -0.012 0.000 0.788 144 G HN 0.403 nan 8.290 nan 0.000 0.560 145 A N 0.479 123.245 122.820 -0.090 0.000 1.940 145 A HA -0.101 4.218 4.320 -0.002 0.000 0.221 145 A C 2.487 180.028 177.584 -0.072 0.000 1.190 145 A CA 1.747 53.736 52.037 -0.081 0.000 0.647 145 A CB -0.545 18.393 19.000 -0.103 0.000 0.821 145 A HN 0.378 nan 8.150 nan 0.000 0.457 146 L N -1.407 119.749 121.223 -0.110 0.000 2.027 146 L HA -0.179 4.159 4.340 -0.002 0.000 0.206 146 L C 2.994 179.830 176.870 -0.057 0.000 1.074 146 L CA 1.321 56.096 54.840 -0.108 0.000 0.745 146 L CB -0.558 41.399 42.059 -0.170 0.000 0.898 146 L HN 0.478 nan 8.230 nan 0.000 0.433 147 A N -0.457 122.340 122.820 -0.038 0.000 2.167 147 A HA -0.063 4.256 4.320 -0.002 0.000 0.214 147 A C 0.577 178.147 177.584 -0.024 0.000 1.151 147 A CA 0.548 52.569 52.037 -0.026 0.000 0.735 147 A CB -0.533 18.457 19.000 -0.016 0.000 0.802 147 A HN 0.530 nan 8.150 nan 0.000 0.467 148 N N -0.138 118.548 118.700 -0.024 0.000 2.976 148 N HA 0.437 5.176 4.740 -0.002 0.000 0.255 148 N C 0.914 176.414 175.510 -0.017 0.000 1.312 148 N CA 0.135 53.173 53.050 -0.019 0.000 0.897 148 N CB 1.130 39.607 38.487 -0.017 0.000 1.184 148 N HN 0.334 nan 8.380 nan 0.000 0.497 149 G N 1.484 110.275 108.800 -0.016 0.000 2.698 149 G HA2 -0.440 3.519 3.960 -0.002 0.000 0.346 149 G HA3 -0.440 3.519 3.960 -0.002 0.000 0.346 149 G C 0.114 175.012 174.900 -0.003 0.000 1.287 149 G CA 0.638 45.733 45.100 -0.010 0.000 0.990 149 G HN 0.626 nan 8.290 nan 0.000 0.545 150 Q N -2.200 117.601 119.800 0.003 0.000 2.464 150 Q HA -0.158 4.181 4.340 -0.002 0.000 0.286 150 Q C 1.415 177.434 176.000 0.032 0.000 1.343 150 Q CA 0.430 56.239 55.803 0.011 0.000 0.772 150 Q CB -1.631 27.107 28.738 -0.000 0.000 1.160 150 Q HN 0.787 nan 8.270 nan 0.000 0.422 151 V N -0.221 119.715 119.914 0.036 0.000 2.277 151 V HA -0.343 3.776 4.120 -0.002 0.000 0.253 151 V C 1.902 178.046 176.094 0.084 0.000 1.067 151 V CA 2.535 64.870 62.300 0.059 0.000 1.047 151 V CB -0.324 31.523 31.823 0.041 0.000 0.649 151 V HN 0.534 nan 8.190 nan 0.000 0.447 152 L N -0.135 121.128 121.223 0.067 0.000 2.017 152 L HA -0.066 4.272 4.340 -0.002 0.000 0.208 152 L C -0.083 176.869 176.870 0.136 0.000 1.073 152 L CA 2.462 57.354 54.840 0.087 0.000 0.745 152 L CB -1.612 40.482 42.059 0.057 0.000 0.894 152 L HN 0.324 nan 8.230 nan 0.000 0.432 153 P HA -0.073 nan 4.420 nan 0.000 0.219 153 P C 1.691 179.139 177.300 0.246 0.000 1.150 153 P CA 1.167 64.348 63.100 0.134 0.000 0.814 153 P CB -0.051 31.670 31.700 0.036 0.000 0.787 154 T N 0.009 114.676 114.554 0.188 0.000 2.580 154 T HA -0.189 4.159 4.350 -0.002 0.000 0.265 154 T C 1.707 176.620 174.700 0.354 0.000 1.063 154 T CA 1.347 63.596 62.100 0.248 0.000 1.170 154 T CB -1.001 67.969 68.868 0.171 0.000 0.863 154 T HN -0.013 nan 8.240 nan 0.000 0.418 155 I N 0.275 121.009 120.570 0.274 0.000 2.103 155 I HA -0.291 3.877 4.170 -0.002 0.000 0.241 155 I C 2.105 178.393 176.117 0.286 0.000 1.036 155 I CA 2.147 63.601 61.300 0.256 0.000 1.300 155 I CB -0.502 37.620 38.000 0.202 0.000 1.010 155 I HN 0.272 nan 8.210 nan 0.000 0.406 156 F N 1.015 121.071 119.950 0.177 0.000 2.091 156 F HA -0.343 4.182 4.527 -0.002 0.000 0.299 156 F C 2.261 178.158 175.800 0.162 0.000 1.103 156 F CA 1.961 60.054 58.000 0.156 0.000 1.228 156 F CB -0.481 38.597 39.000 0.130 0.000 0.984 156 F HN 0.040 nan 8.300 nan 0.000 0.477 157 F N 0.853 120.975 119.950 0.288 0.000 2.128 157 F HA 0.015 4.541 4.527 -0.002 0.000 0.295 157 F C 2.319 178.157 175.800 0.063 0.000 1.100 157 F CA 1.361 59.448 58.000 0.144 0.000 1.260 157 F CB -1.006 38.119 39.000 0.207 0.000 1.009 157 F HN 0.010 nan 8.300 nan 0.000 0.476 158 A N 1.111 124.071 122.820 0.232 0.000 1.917 158 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 158 A C 2.276 179.728 177.584 -0.219 0.000 1.182 158 A CA 2.150 54.221 52.037 0.058 0.000 0.633 158 A CB -1.336 17.774 19.000 0.182 0.000 0.819 158 A HN 0.535 nan 8.150 nan 0.000 0.448 159 I N -0.330 120.140 120.570 -0.168 0.000 2.069 159 I HA -0.294 3.874 4.170 -0.002 0.000 0.237 159 I C 2.239 178.135 176.117 -0.369 0.000 1.053 159 I CA 1.348 62.503 61.300 -0.242 0.000 1.311 159 I CB -0.345 37.529 38.000 -0.211 0.000 1.030 159 I HN 0.236 nan 8.210 nan 0.000 0.398 160 I N 0.107 120.379 120.570 -0.497 0.000 2.185 160 I HA -0.301 3.867 4.170 -0.002 0.000 0.246 160 I C 2.420 178.238 176.117 -0.499 0.000 1.088 160 I CA 1.614 62.604 61.300 -0.518 0.000 1.347 160 I CB -1.340 36.323 38.000 -0.563 0.000 1.041 160 I HN 0.264 nan 8.210 nan 0.000 0.415 161 L N 1.196 122.027 121.223 -0.655 0.000 1.961 161 L HA -0.065 4.274 4.340 -0.002 0.000 0.210 161 L C 2.535 179.218 176.870 -0.311 0.000 1.072 161 L CA 2.381 56.911 54.840 -0.517 0.000 0.749 161 L CB -1.469 40.259 42.059 -0.552 0.000 0.889 161 L HN 0.264 nan 8.230 nan 0.000 0.432 162 G N -0.453 108.167 108.800 -0.299 0.000 2.507 162 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.221 162 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.221 162 G C 1.658 176.450 174.900 -0.179 0.000 1.119 162 G CA 1.509 46.477 45.100 -0.220 0.000 0.751 162 G HN 0.498 nan 8.290 nan 0.000 0.574 163 I N 0.716 121.152 120.570 -0.223 0.000 2.333 163 I HA -0.005 4.164 4.170 -0.002 0.000 0.246 163 I C 3.189 179.172 176.117 -0.223 0.000 1.106 163 I CA 0.731 61.901 61.300 -0.215 0.000 1.411 163 I CB -0.080 37.741 38.000 -0.298 0.000 1.082 163 I HN 0.231 nan 8.210 nan 0.000 0.420 164 A N 0.961 123.632 122.820 -0.247 0.000 1.972 164 A HA -0.179 4.139 4.320 -0.002 0.000 0.219 164 A C 2.264 179.811 177.584 -0.062 0.000 1.169 164 A CA 1.376 53.301 52.037 -0.186 0.000 0.635 164 A CB -0.744 18.156 19.000 -0.166 0.000 0.810 164 A HN 0.371 nan 8.150 nan 0.000 0.446 165 I N -1.022 119.508 120.570 -0.068 0.000 2.113 165 I HA -0.244 3.924 4.170 -0.002 0.000 0.238 165 I C 2.686 178.816 176.117 0.021 0.000 1.070 165 I CA 1.840 63.125 61.300 -0.025 0.000 1.332 165 I CB -0.912 37.058 38.000 -0.051 0.000 1.044 165 I HN 0.259 nan 8.210 nan 0.000 0.402 166 T N 0.222 114.795 114.554 0.032 0.000 2.592 166 T HA -0.276 4.073 4.350 -0.002 0.000 0.267 166 T C 1.800 176.588 174.700 0.148 0.000 1.060 166 T CA 2.041 64.190 62.100 0.081 0.000 1.167 166 T CB -0.474 68.453 68.868 0.097 0.000 0.863 166 T HN 0.210 nan 8.240 nan 0.000 0.431 167 Y N 0.903 121.168 120.300 -0.058 0.000 2.274 167 Y HA 0.041 4.590 4.550 -0.002 0.000 0.290 167 Y C 2.218 178.097 175.900 -0.036 0.000 1.145 167 Y CA 0.220 58.292 58.100 -0.046 0.000 1.203 167 Y CB -0.601 37.830 38.460 -0.048 0.000 0.984 167 Y HN 0.216 nan 8.280 nan 0.000 0.533 168 L N -1.155 120.147 121.223 0.131 0.000 2.141 168 L HA -0.231 4.107 4.340 -0.002 0.000 0.209 168 L C 2.166 179.057 176.870 0.033 0.000 1.094 168 L CA 1.126 56.005 54.840 0.065 0.000 0.763 168 L CB -0.357 41.727 42.059 0.041 0.000 0.908 168 L HN 0.300 nan 8.230 nan 0.000 0.437 169 M N -0.654 118.961 119.600 0.025 0.000 2.254 169 M HA -0.100 4.379 4.480 -0.002 0.000 0.265 169 M C 0.674 176.966 176.300 -0.013 0.000 1.066 169 M CA 1.090 56.392 55.300 0.004 0.000 1.123 169 M CB -0.242 32.358 32.600 -0.001 0.000 1.388 169 M HN 0.201 nan 8.290 nan 0.000 0.425 170 N N 1.349 120.032 118.700 -0.028 0.000 2.375 170 N HA 0.123 4.861 4.740 -0.002 0.000 0.220 170 N C 0.038 175.521 175.510 -0.046 0.000 1.170 170 N CA 0.126 53.143 53.050 -0.054 0.000 0.833 170 N CB -0.428 37.996 38.487 -0.105 0.000 1.069 170 N HN 0.238 nan 8.380 nan 0.000 0.479 171 S N -0.014 115.674 115.700 -0.020 0.000 2.565 171 S HA 0.463 4.931 4.470 -0.002 0.000 0.274 171 S C 1.516 176.108 174.600 -0.013 0.000 1.309 171 S CA -0.028 58.166 58.200 -0.011 0.000 1.043 171 S CB 0.389 63.592 63.200 0.006 0.000 0.939 171 S HN 0.340 nan 8.310 nan 0.000 0.504 172 E N 2.140 122.333 120.200 -0.013 0.000 2.038 172 E HA -0.162 4.186 4.350 -0.002 0.000 0.195 172 E C 0.997 177.594 176.600 -0.006 0.000 1.000 172 E CA 1.413 57.807 56.400 -0.011 0.000 0.803 172 E CB -0.786 28.908 29.700 -0.010 0.000 0.750 172 E HN 0.820 nan 8.360 nan 0.000 0.448 173 N N 1.186 119.885 118.700 -0.001 0.000 2.412 173 N HA -0.055 4.684 4.740 -0.002 0.000 0.258 173 N C 0.112 175.623 175.510 0.002 0.000 1.236 173 N CA 0.342 53.394 53.050 0.002 0.000 0.882 173 N CB 0.983 39.474 38.487 0.006 0.000 1.066 173 N HN 0.253 nan 8.380 nan 0.000 0.465 174 E N 2.482 122.683 120.200 0.002 0.000 2.498 174 E HA -0.015 4.333 4.350 -0.002 0.000 0.203 174 E C 0.778 177.381 176.600 0.004 0.000 1.013 174 E CA 0.026 56.427 56.400 0.001 0.000 0.927 174 E CB 0.268 29.967 29.700 -0.001 0.000 1.012 174 E HN 0.705 nan 8.360 nan 0.000 0.482 175 K N 1.292 121.696 120.400 0.007 0.000 2.098 175 K HA -0.019 4.300 4.320 -0.002 0.000 0.203 175 K C 2.193 178.800 176.600 0.012 0.000 1.051 175 K CA 1.016 57.308 56.287 0.009 0.000 0.957 175 K CB -0.076 32.430 32.500 0.010 0.000 0.738 175 K HN -0.003 nan 8.250 nan 0.000 0.447 176 V N 1.533 121.455 119.914 0.013 0.000 2.231 176 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 176 V C 2.616 178.719 176.094 0.014 0.000 1.054 176 V CA 3.483 65.793 62.300 0.016 0.000 1.015 176 V CB -1.645 30.188 31.823 0.016 0.000 0.638 176 V HN 0.473 nan 8.190 nan 0.000 0.444 177 R N 0.107 120.613 120.500 0.009 0.000 2.237 177 R HA 0.102 4.441 4.340 -0.002 0.000 0.219 177 R C 2.393 178.697 176.300 0.006 0.000 1.080 177 R CA 2.438 58.541 56.100 0.006 0.000 0.995 177 R CB -1.616 28.684 30.300 0.000 0.000 0.875 177 R HN 0.950 nan 8.270 nan 0.000 0.462 178 K N 0.696 121.101 120.400 0.008 0.000 1.975 178 K HA -0.090 4.229 4.320 -0.002 0.000 0.210 178 K C 2.554 179.162 176.600 0.012 0.000 1.041 178 K CA 1.855 58.147 56.287 0.009 0.000 0.942 178 K CB -1.252 31.253 32.500 0.009 0.000 0.729 178 K HN 0.674 nan 8.250 nan 0.000 0.439 179 S N 1.151 116.860 115.700 0.016 0.000 2.387 179 S HA -0.062 4.407 4.470 -0.002 0.000 0.230 179 S C 2.493 177.106 174.600 0.023 0.000 1.035 179 S CA 1.342 59.555 58.200 0.021 0.000 1.014 179 S CB -0.647 62.568 63.200 0.025 0.000 0.836 179 S HN 0.814 nan 8.310 nan 0.000 0.466 180 A N 1.890 124.721 122.820 0.019 0.000 1.877 180 A HA 0.017 4.335 4.320 -0.002 0.000 0.216 180 A C 2.367 179.958 177.584 0.012 0.000 1.186 180 A CA 2.115 54.163 52.037 0.017 0.000 0.620 180 A CB -1.544 17.465 19.000 0.016 0.000 0.822 180 A HN 0.688 nan 8.150 nan 0.000 0.443 181 E N -0.623 119.582 120.200 0.008 0.000 2.110 181 E HA -0.131 4.217 4.350 -0.002 0.000 0.193 181 E C 1.973 178.578 176.600 0.009 0.000 0.988 181 E CA 1.925 58.328 56.400 0.005 0.000 0.804 181 E CB -1.702 27.999 29.700 0.002 0.000 0.745 181 E HN 0.674 nan 8.360 nan 0.000 0.458 182 T N 0.811 115.374 114.554 0.014 0.000 2.580 182 T HA -0.191 4.158 4.350 -0.002 0.000 0.265 182 T C 2.075 176.790 174.700 0.025 0.000 1.063 182 T CA 1.697 63.809 62.100 0.019 0.000 1.170 182 T CB -0.553 68.329 68.868 0.022 0.000 0.863 182 T HN 0.366 nan 8.240 nan 0.000 0.418 183 L N 1.119 122.360 121.223 0.030 0.000 1.971 183 L HA -0.049 4.290 4.340 -0.002 0.000 0.215 183 L C 2.344 179.232 176.870 0.029 0.000 1.072 183 L CA 1.669 56.534 54.840 0.041 0.000 0.758 183 L CB -0.969 41.119 42.059 0.049 0.000 0.889 183 L HN 0.243 nan 8.230 nan 0.000 0.433 184 L N -0.429 120.801 121.223 0.010 0.000 2.189 184 L HA -0.260 4.079 4.340 -0.002 0.000 0.214 184 L C 2.026 178.894 176.870 -0.003 0.000 1.097 184 L CA 1.990 56.824 54.840 -0.010 0.000 0.764 184 L CB -0.801 41.247 42.059 -0.019 0.000 0.900 184 L HN 0.450 nan 8.230 nan 0.000 0.436 185 D N -0.406 120.000 120.400 0.009 0.000 2.084 185 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 185 D C 2.167 178.483 176.300 0.026 0.000 0.981 185 D CA 1.436 55.445 54.000 0.014 0.000 0.841 185 D CB -0.115 40.694 40.800 0.015 0.000 0.997 185 D HN 0.467 nan 8.370 nan 0.000 0.454 186 A N 1.470 124.311 122.820 0.035 0.000 1.903 186 A HA -0.226 4.092 4.320 -0.002 0.000 0.219 186 A C 2.395 180.013 177.584 0.057 0.000 1.191 186 A CA 1.382 53.447 52.037 0.047 0.000 0.638 186 A CB -1.020 18.013 19.000 0.056 0.000 0.823 186 A HN 0.254 nan 8.150 nan 0.000 0.451 187 I N -0.478 120.123 120.570 0.052 0.000 2.151 187 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 187 I C 2.439 178.574 176.117 0.031 0.000 1.080 187 I CA 1.919 63.245 61.300 0.043 0.000 1.339 187 I CB -0.462 37.528 38.000 -0.017 0.000 1.039 187 I HN 0.458 nan 8.210 nan 0.000 0.409 188 N N 1.081 119.794 118.700 0.022 0.000 2.244 188 N HA -0.113 4.626 4.740 -0.002 0.000 0.183 188 N C 1.862 177.410 175.510 0.064 0.000 1.016 188 N CA 1.446 54.519 53.050 0.039 0.000 0.866 188 N CB -0.338 38.162 38.487 0.021 0.000 0.980 188 N HN 0.304 nan 8.380 nan 0.000 0.430 189 G N 0.688 109.521 108.800 0.055 0.000 2.476 189 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 189 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 189 G C 1.386 176.330 174.900 0.074 0.000 1.164 189 G CA 0.970 46.106 45.100 0.059 0.000 0.768 189 G HN 0.318 nan 8.290 nan 0.000 0.560 190 L N 1.451 122.720 121.223 0.077 0.000 1.961 190 L HA 0.145 4.483 4.340 -0.002 0.000 0.210 190 L C 3.241 180.165 176.870 0.090 0.000 1.072 190 L CA 2.192 57.081 54.840 0.082 0.000 0.749 190 L CB -1.255 40.863 42.059 0.099 0.000 0.889 190 L HN 0.286 nan 8.230 nan 0.000 0.432 191 A N -0.860 122.022 122.820 0.104 0.000 1.896 191 A HA -0.338 3.981 4.320 -0.002 0.000 0.220 191 A C 2.220 179.975 177.584 0.286 0.000 1.206 191 A CA 2.234 54.356 52.037 0.142 0.000 0.647 191 A CB -0.937 18.177 19.000 0.190 0.000 0.828 191 A HN 0.533 nan 8.150 nan 0.000 0.455 192 E N -0.413 119.956 120.200 0.282 0.000 2.033 192 E HA -0.140 4.208 4.350 -0.002 0.000 0.199 192 E C 2.295 179.039 176.600 0.240 0.000 1.011 192 E CA 1.758 58.333 56.400 0.292 0.000 0.815 192 E CB -0.678 29.107 29.700 0.141 0.000 0.755 192 E HN 0.549 nan 8.360 nan 0.000 0.451 193 A N 0.064 122.966 122.820 0.137 0.000 1.940 193 A HA -0.240 4.078 4.320 -0.002 0.000 0.219 193 A C 2.061 179.690 177.584 0.075 0.000 1.176 193 A CA 2.190 54.282 52.037 0.092 0.000 0.631 193 A CB -0.499 18.539 19.000 0.063 0.000 0.814 193 A HN 0.204 nan 8.150 nan 0.000 0.446 194 M N -1.467 118.154 119.600 0.034 0.000 2.086 194 M HA -0.114 4.365 4.480 -0.002 0.000 0.261 194 M C 2.050 178.323 176.300 -0.044 0.000 1.067 194 M CA 1.170 56.436 55.300 -0.057 0.000 1.116 194 M CB -1.850 30.644 32.600 -0.177 0.000 1.348 194 M HN 0.558 nan 8.290 nan 0.000 0.407 195 Y N 0.822 121.148 120.300 0.043 0.000 2.207 195 Y HA -0.292 4.257 4.550 -0.002 0.000 0.287 195 Y C 2.754 178.669 175.900 0.026 0.000 1.156 195 Y CA 2.354 60.475 58.100 0.035 0.000 1.182 195 Y CB -0.993 37.492 38.460 0.041 0.000 0.979 195 Y HN 0.414 nan 8.280 nan 0.000 0.521 196 K N 1.001 121.516 120.400 0.191 0.000 2.063 196 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 196 K C 1.625 178.272 176.600 0.078 0.000 1.048 196 K CA 2.118 58.471 56.287 0.110 0.000 0.928 196 K CB -1.474 31.077 32.500 0.085 0.000 0.713 196 K HN 0.570 nan 8.250 nan 0.000 0.442 197 I N 0.300 120.907 120.570 0.062 0.000 2.406 197 I HA -0.070 4.099 4.170 -0.002 0.000 0.249 197 I C 2.461 178.605 176.117 0.045 0.000 1.122 197 I CA 0.854 62.178 61.300 0.041 0.000 1.431 197 I CB -0.268 37.744 38.000 0.020 0.000 1.087 197 I HN 0.164 nan 8.210 nan 0.000 0.424 198 V N 1.975 121.914 119.914 0.043 0.000 2.688 198 V HA -0.228 3.890 4.120 -0.002 0.000 0.256 198 V C 2.138 178.279 176.094 0.078 0.000 1.084 198 V CA 2.045 64.374 62.300 0.050 0.000 1.103 198 V CB -0.705 31.137 31.823 0.030 0.000 0.688 198 V HN 0.432 nan 8.190 nan 0.000 0.480 199 N N 1.299 120.046 118.700 0.078 0.000 2.106 199 N HA -0.060 4.678 4.740 -0.002 0.000 0.188 199 N C 1.846 177.399 175.510 0.071 0.000 1.029 199 N CA 1.786 54.878 53.050 0.070 0.000 0.848 199 N CB -0.797 37.726 38.487 0.059 0.000 1.007 199 N HN 0.617 nan 8.380 nan 0.000 0.423 200 G N 1.352 110.193 108.800 0.067 0.000 2.404 200 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.215 200 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.215 200 G C 1.738 176.699 174.900 0.101 0.000 1.174 200 G CA 1.229 46.370 45.100 0.068 0.000 0.780 200 G HN 0.342 nan 8.290 nan 0.000 0.537 201 V N 0.586 120.568 119.914 0.113 0.000 2.867 201 V HA -0.010 4.108 4.120 -0.002 0.000 0.260 201 V C 2.540 178.815 176.094 0.302 0.000 1.099 201 V CA 2.291 64.702 62.300 0.184 0.000 1.122 201 V CB -0.346 31.549 31.823 0.120 0.000 0.708 201 V HN 0.248 nan 8.190 nan 0.000 0.490 202 M N -1.234 118.493 119.600 0.213 0.000 2.394 202 M HA -0.030 4.449 4.480 -0.002 0.000 0.264 202 M C 2.105 178.481 176.300 0.128 0.000 1.073 202 M CA 0.953 56.372 55.300 0.198 0.000 1.111 202 M CB -0.334 32.340 32.600 0.123 0.000 1.401 202 M HN 0.571 nan 8.290 nan 0.000 0.448 203 Q N -1.128 118.748 119.800 0.126 0.000 2.226 203 Q HA -0.135 4.204 4.340 -0.002 0.000 0.204 203 Q C 1.732 177.790 176.000 0.098 0.000 0.975 203 Q CA 1.343 57.199 55.803 0.087 0.000 0.866 203 Q CB -0.516 28.274 28.738 0.087 0.000 0.915 203 Q HN 0.546 nan 8.270 nan 0.000 0.440 204 Y N -0.102 120.204 120.300 0.010 0.000 2.395 204 Y HA 0.063 4.612 4.550 -0.002 0.000 0.293 204 Y C 1.892 177.653 175.900 -0.232 0.000 1.123 204 Y CA 0.583 58.664 58.100 -0.032 0.000 1.227 204 Y CB -0.467 38.062 38.460 0.114 0.000 1.012 204 Y HN 0.101 nan 8.280 nan 0.000 0.552 205 A N 1.545 124.170 122.820 -0.325 0.000 1.929 205 A HA -0.278 4.040 4.320 -0.002 0.000 0.221 205 A C 0.012 177.259 177.584 -0.563 0.000 1.211 205 A CA 2.347 53.929 52.037 -0.758 0.000 0.657 205 A CB -2.123 16.692 19.000 -0.308 0.000 0.827 205 A HN 0.441 nan 8.150 nan 0.000 0.462 206 P HA -0.145 nan 4.420 nan 0.000 0.215 206 P C 1.344 178.478 177.300 -0.277 0.000 1.153 206 P CA 1.365 64.315 63.100 -0.250 0.000 0.853 206 P CB -0.200 31.384 31.700 -0.193 0.000 0.788 207 I N 0.321 120.631 120.570 -0.434 0.000 2.193 207 I HA -0.093 4.075 4.170 -0.002 0.000 0.240 207 I C 2.889 178.769 176.117 -0.394 0.000 1.084 207 I CA 1.933 62.967 61.300 -0.444 0.000 1.365 207 I CB -1.759 35.794 38.000 -0.746 0.000 1.064 207 I HN -0.051 nan 8.210 nan 0.000 0.410 208 G N 0.518 108.875 108.800 -0.738 0.000 2.513 208 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.219 208 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.219 208 G C 1.767 176.504 174.900 -0.270 0.000 1.160 208 G CA 1.464 46.271 45.100 -0.489 0.000 0.767 208 G HN 0.275 nan 8.290 nan 0.000 0.571 209 V N 0.446 120.146 119.914 -0.356 0.000 2.270 209 V HA -0.119 4.000 4.120 -0.002 0.000 0.245 209 V C 2.313 178.421 176.094 0.023 0.000 1.043 209 V CA 1.967 64.205 62.300 -0.104 0.000 1.014 209 V CB -0.722 31.046 31.823 -0.090 0.000 0.645 209 V HN 0.434 nan 8.190 nan 0.000 0.447 210 F N 1.556 121.438 119.950 -0.112 0.000 2.063 210 F HA -0.321 4.204 4.527 -0.003 0.000 0.298 210 F C 2.251 178.055 175.800 0.007 0.000 1.109 210 F CA 2.189 60.157 58.000 -0.053 0.000 1.212 210 F CB -0.426 38.519 39.000 -0.092 0.000 0.973 210 F HN 0.095 nan 8.300 nan 0.000 0.480 211 A N 0.495 123.271 122.820 -0.073 0.000 1.969 211 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 211 A C 2.305 179.868 177.584 -0.035 0.000 1.169 211 A CA 1.548 53.531 52.037 -0.090 0.000 0.635 211 A CB -1.023 18.072 19.000 0.159 0.000 0.810 211 A HN 0.555 nan 8.150 nan 0.000 0.445 212 L N -0.543 120.696 121.223 0.027 0.000 2.072 212 L HA -0.158 4.180 4.340 -0.002 0.000 0.205 212 L C 2.349 179.262 176.870 0.072 0.000 1.079 212 L CA 1.521 56.412 54.840 0.084 0.000 0.752 212 L CB -0.458 41.679 42.059 0.130 0.000 0.906 212 L HN 0.553 nan 8.230 nan 0.000 0.436 213 I N -1.795 118.790 120.570 0.026 0.000 2.617 213 I HA -0.003 4.165 4.170 -0.002 0.000 0.256 213 I C 2.642 178.735 176.117 -0.040 0.000 1.167 213 I CA 1.086 62.397 61.300 0.017 0.000 1.469 213 I CB -1.151 36.887 38.000 0.064 0.000 1.098 213 I HN -0.009 nan 8.210 nan 0.000 0.436 214 A N 0.836 123.567 122.820 -0.147 0.000 1.927 214 A HA -0.294 4.025 4.320 -0.002 0.000 0.220 214 A C 2.412 179.989 177.584 -0.011 0.000 1.185 214 A CA 2.311 54.230 52.037 -0.197 0.000 0.639 214 A CB -1.282 17.455 19.000 -0.439 0.000 0.820 214 A HN 0.575 nan 8.150 nan 0.000 0.451 215 Y N 0.684 120.929 120.300 -0.092 0.000 2.084 215 Y HA -0.148 4.401 4.550 -0.002 0.000 0.279 215 Y C 2.493 178.385 175.900 -0.013 0.000 1.119 215 Y CA 1.793 59.870 58.100 -0.037 0.000 1.101 215 Y CB -0.813 37.623 38.460 -0.039 0.000 0.989 215 Y HN 0.049 nan 8.280 nan 0.000 0.484 216 V N 0.151 119.948 119.914 -0.195 0.000 2.453 216 V HA -0.355 3.763 4.120 -0.002 0.000 0.252 216 V C 2.334 178.308 176.094 -0.201 0.000 1.068 216 V CA 2.021 64.144 62.300 -0.295 0.000 1.070 216 V CB -0.850 30.890 31.823 -0.140 0.000 0.664 216 V HN 0.380 nan 8.190 nan 0.000 0.461 217 M N 0.691 120.228 119.600 -0.105 0.000 2.064 217 M HA 0.109 4.588 4.480 -0.002 0.000 0.260 217 M C 1.937 178.216 176.300 -0.035 0.000 1.073 217 M CA 1.709 56.978 55.300 -0.052 0.000 1.124 217 M CB -1.153 31.436 32.600 -0.019 0.000 1.326 217 M HN 0.276 nan 8.290 nan 0.000 0.410 218 A N -0.538 122.269 122.820 -0.021 0.000 2.150 218 A HA -0.016 4.303 4.320 -0.002 0.000 0.220 218 A C 1.579 179.165 177.584 0.005 0.000 1.356 218 A CA 0.974 53.034 52.037 0.038 0.000 1.145 218 A CB -0.670 18.383 19.000 0.089 0.000 0.826 218 A HN 0.562 nan 8.150 nan 0.000 0.524 219 E N -2.054 118.096 120.200 -0.082 0.000 3.269 219 E HA 0.004 4.353 4.350 -0.002 0.000 0.272 219 E C 1.263 177.775 176.600 -0.147 0.000 1.191 219 E CA 0.285 56.589 56.400 -0.161 0.000 1.940 219 E CB -0.079 29.296 29.700 -0.541 0.000 2.232 219 E HN 0.658 nan 8.360 nan 0.000 0.979 220 Q N 0.009 119.685 119.800 -0.206 0.000 2.378 220 Q HA 0.195 4.534 4.340 -0.002 0.000 0.216 220 Q C 1.722 177.703 176.000 -0.032 0.000 0.892 220 Q CA 0.621 56.316 55.803 -0.180 0.000 0.931 220 Q CB 0.830 29.444 28.738 -0.207 0.000 1.086 220 Q HN 0.212 nan 8.270 nan 0.000 0.528 221 G N 1.364 110.152 108.800 -0.020 0.000 2.408 221 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.217 221 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.217 221 G C 1.248 176.193 174.900 0.075 0.000 1.150 221 G CA 0.892 46.000 45.100 0.014 0.000 0.776 221 G HN 0.350 nan 8.290 nan 0.000 0.542 222 V N -0.083 119.905 119.914 0.125 0.000 3.299 222 V HA 0.322 4.441 4.120 -0.002 0.000 0.369 222 V C 1.029 177.169 176.094 0.077 0.000 1.245 222 V CA 0.739 63.120 62.300 0.134 0.000 1.459 222 V CB -0.976 30.937 31.823 0.150 0.000 1.203 222 V HN 0.536 nan 8.190 nan 0.000 0.451 223 H N -0.578 118.492 119.070 -0.000 0.000 3.861 223 H HA 0.146 4.701 4.556 -0.002 0.000 0.266 223 H C -0.131 175.187 175.328 -0.017 0.000 1.134 223 H CA 0.358 56.398 56.048 -0.013 0.000 1.195 223 H CB 1.554 31.298 29.762 -0.031 0.000 1.552 223 H HN 0.373 nan 8.280 nan 0.000 0.840 224 V N 3.016 122.981 119.914 0.086 0.000 2.229 224 V HA 0.435 4.554 4.120 -0.002 0.000 0.245 224 V C 0.580 176.686 176.094 0.020 0.000 1.243 224 V CA 0.004 62.322 62.300 0.030 0.000 1.176 224 V CB 0.044 31.864 31.823 -0.005 0.000 1.323 224 V HN 0.235 nan 8.190 nan 0.000 0.499 225 V N 2.669 122.597 119.914 0.023 0.000 3.049 225 V HA 0.987 5.106 4.120 -0.002 0.000 0.309 225 V C 0.730 176.842 176.094 0.030 0.000 1.148 225 V CA -0.196 62.116 62.300 0.020 0.000 0.990 225 V CB 1.627 33.457 31.823 0.011 0.000 1.039 225 V HN 0.956 nan 8.190 nan 0.000 0.430 226 G N 1.387 110.208 108.800 0.035 0.000 2.596 226 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.295 226 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.295 226 G C 0.762 175.703 174.900 0.067 0.000 1.240 226 G CA 0.754 45.884 45.100 0.050 0.000 0.985 226 G HN 1.245 nan 8.290 nan 0.000 0.555 227 E N 0.252 120.509 120.200 0.095 0.000 2.267 227 E HA -0.041 4.308 4.350 -0.002 0.000 0.197 227 E C 2.801 179.475 176.600 0.123 0.000 0.998 227 E CA 1.107 57.595 56.400 0.146 0.000 0.830 227 E CB -0.114 29.710 29.700 0.207 0.000 0.751 227 E HN 0.505 nan 8.360 nan 0.000 0.491 228 L N -0.018 121.242 121.223 0.062 0.000 2.072 228 L HA -0.109 4.230 4.340 -0.002 0.000 0.205 228 L C 2.529 179.381 176.870 -0.031 0.000 1.079 228 L CA 0.929 55.755 54.840 -0.024 0.000 0.752 228 L CB -0.472 41.579 42.059 -0.013 0.000 0.906 228 L HN 0.056 nan 8.230 nan 0.000 0.436 229 A N -0.145 122.674 122.820 -0.002 0.000 1.933 229 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 229 A C 2.348 179.920 177.584 -0.021 0.000 1.175 229 A CA 1.525 53.553 52.037 -0.015 0.000 0.628 229 A CB -0.337 18.664 19.000 0.003 0.000 0.814 229 A HN 0.254 nan 8.150 nan 0.000 0.444 230 K N -0.726 119.688 120.400 0.023 0.000 2.009 230 K HA -0.116 4.203 4.320 -0.002 0.000 0.210 230 K C 1.955 178.531 176.600 -0.041 0.000 1.049 230 K CA 1.571 57.884 56.287 0.043 0.000 0.929 230 K CB -0.528 32.052 32.500 0.133 0.000 0.714 230 K HN 0.284 nan 8.250 nan 0.000 0.440 231 V N 1.248 121.150 119.914 -0.020 0.000 2.407 231 V HA -0.239 3.879 4.120 -0.002 0.000 0.248 231 V C 1.852 177.884 176.094 -0.104 0.000 1.055 231 V CA 2.173 64.433 62.300 -0.067 0.000 1.049 231 V CB -0.363 31.352 31.823 -0.179 0.000 0.662 231 V HN 0.456 nan 8.190 nan 0.000 0.455 232 T N 0.547 115.052 114.554 -0.083 0.000 2.684 232 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 232 T C 2.000 176.684 174.700 -0.027 0.000 1.036 232 T CA 1.749 63.839 62.100 -0.016 0.000 1.148 232 T CB -0.620 68.215 68.868 -0.055 0.000 0.863 232 T HN 0.670 nan 8.240 nan 0.000 0.436 233 A N 1.854 124.567 122.820 -0.178 0.000 1.859 233 A HA 0.006 4.324 4.320 -0.002 0.000 0.217 233 A C 2.704 179.977 177.584 -0.519 0.000 1.198 233 A CA 2.267 54.113 52.037 -0.317 0.000 0.629 233 A CB -1.414 17.341 19.000 -0.409 0.000 0.830 233 A HN 0.541 nan 8.150 nan 0.000 0.446 234 A N -1.025 121.297 122.820 -0.830 0.000 2.032 234 A HA -0.015 4.303 4.320 -0.002 0.000 0.221 234 A C 2.203 179.670 177.584 -0.196 0.000 1.165 234 A CA 2.010 53.652 52.037 -0.659 0.000 0.645 234 A CB -0.809 17.985 19.000 -0.343 0.000 0.807 234 A HN 0.414 nan 8.150 nan 0.000 0.453 235 V N -2.106 117.754 119.914 -0.090 0.000 2.256 235 V HA -0.194 3.925 4.120 -0.002 0.000 0.240 235 V C 2.247 178.346 176.094 0.009 0.000 1.036 235 V CA 1.772 64.071 62.300 -0.001 0.000 1.008 235 V CB -1.018 30.850 31.823 0.075 0.000 0.648 235 V HN 0.611 nan 8.190 nan 0.000 0.453 236 Y N -0.293 119.974 120.300 -0.054 0.000 2.224 236 Y HA -0.181 4.367 4.550 -0.002 0.000 0.289 236 Y C 2.517 178.413 175.900 -0.008 0.000 1.146 236 Y CA 1.728 59.823 58.100 -0.008 0.000 1.182 236 Y CB -0.545 37.915 38.460 -0.000 0.000 0.983 236 Y HN 0.035 nan 8.280 nan 0.000 0.524 237 V N -0.405 119.578 119.914 0.116 0.000 2.343 237 V HA -0.236 3.882 4.120 -0.002 0.000 0.247 237 V C 2.317 178.453 176.094 0.069 0.000 1.051 237 V CA 2.309 64.667 62.300 0.096 0.000 1.036 237 V CB -1.041 30.866 31.823 0.140 0.000 0.654 237 V HN 0.517 nan 8.190 nan 0.000 0.451 238 G N -0.520 108.303 108.800 0.039 0.000 2.422 238 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.218 238 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.218 238 G C 1.533 176.431 174.900 -0.004 0.000 1.146 238 G CA 1.208 46.318 45.100 0.017 0.000 0.769 238 G HN 0.535 nan 8.290 nan 0.000 0.547 239 L N 0.193 121.401 121.223 -0.025 0.000 2.056 239 L HA -0.057 4.282 4.340 -0.002 0.000 0.207 239 L C 3.181 180.041 176.870 -0.015 0.000 1.078 239 L CA 1.455 56.270 54.840 -0.042 0.000 0.749 239 L CB -0.827 41.151 42.059 -0.134 0.000 0.901 239 L HN 0.140 nan 8.230 nan 0.000 0.433 240 T N 0.240 114.798 114.554 0.006 0.000 2.684 240 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 240 T C 1.762 176.435 174.700 -0.045 0.000 1.036 240 T CA 1.294 63.390 62.100 -0.008 0.000 1.148 240 T CB -0.194 68.689 68.868 0.025 0.000 0.863 240 T HN 0.043 nan 8.240 nan 0.000 0.436 241 L N 1.079 122.293 121.223 -0.016 0.000 2.465 241 L HA 0.061 4.400 4.340 -0.002 0.000 0.224 241 L C 2.399 179.243 176.870 -0.044 0.000 1.145 241 L CA 1.107 55.937 54.840 -0.017 0.000 0.834 241 L CB -0.654 41.422 42.059 0.028 0.000 0.944 241 L HN 0.210 nan 8.230 nan 0.000 0.451 242 Q N -0.030 119.725 119.800 -0.075 0.000 2.049 242 Q HA -0.115 4.223 4.340 -0.002 0.000 0.198 242 Q C 2.115 177.894 176.000 -0.370 0.000 0.971 242 Q CA 1.586 57.278 55.803 -0.185 0.000 0.833 242 Q CB -0.079 28.561 28.738 -0.164 0.000 0.896 242 Q HN 0.479 nan 8.270 nan 0.000 0.434 243 I N 0.139 120.591 120.570 -0.196 0.000 2.045 243 I HA -0.337 3.831 4.170 -0.002 0.000 0.233 243 I C 2.211 178.220 176.117 -0.180 0.000 1.048 243 I CA 1.430 62.681 61.300 -0.080 0.000 1.313 243 I CB -0.561 37.396 38.000 -0.073 0.000 1.043 243 I HN 0.240 nan 8.210 nan 0.000 0.393 244 L N -0.021 121.039 121.223 -0.271 0.000 1.989 244 L HA -0.247 4.092 4.340 -0.002 0.000 0.211 244 L C 2.566 179.402 176.870 -0.056 0.000 1.071 244 L CA 1.180 55.874 54.840 -0.243 0.000 0.749 244 L CB -0.738 41.200 42.059 -0.202 0.000 0.890 244 L HN 0.369 nan 8.230 nan 0.000 0.431 245 L N -0.555 120.626 121.223 -0.069 0.000 2.201 245 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 245 L C 1.997 178.786 176.870 -0.136 0.000 1.105 245 L CA 1.381 56.192 54.840 -0.049 0.000 0.775 245 L CB -0.140 41.927 42.059 0.013 0.000 0.913 245 L HN 0.175 nan 8.230 nan 0.000 0.440 246 V N -3.306 116.475 119.914 -0.222 0.000 2.996 246 V HA -0.075 4.044 4.120 -0.002 0.000 0.235 246 V C 1.926 177.945 176.094 -0.126 0.000 1.205 246 V CA 0.069 62.172 62.300 -0.328 0.000 1.225 246 V CB -0.475 31.007 31.823 -0.569 0.000 0.995 246 V HN 0.132 nan 8.190 nan 0.000 0.484 247 Y N -0.271 120.036 120.300 0.011 0.000 2.114 247 Y HA -0.097 4.452 4.550 -0.002 0.000 0.284 247 Y C 2.497 178.461 175.900 0.106 0.000 1.119 247 Y CA 1.809 59.932 58.100 0.039 0.000 1.108 247 Y CB -0.417 38.081 38.460 0.064 0.000 0.995 247 Y HN 0.061 nan 8.280 nan 0.000 0.491 248 F N -0.254 119.744 119.950 0.079 0.000 2.087 248 F HA -0.357 4.169 4.527 -0.002 0.000 0.299 248 F C 2.349 178.146 175.800 -0.004 0.000 1.100 248 F CA 1.070 59.078 58.000 0.013 0.000 1.226 248 F CB -0.585 38.432 39.000 0.029 0.000 0.983 248 F HN -0.106 nan 8.300 nan 0.000 0.479 249 V N -0.171 119.859 119.914 0.192 0.000 2.233 249 V HA -0.319 3.799 4.120 -0.002 0.000 0.247 249 V C 2.122 178.259 176.094 0.071 0.000 1.050 249 V CA 1.716 64.068 62.300 0.088 0.000 1.010 249 V CB -0.595 31.246 31.823 0.030 0.000 0.637 249 V HN 0.218 nan 8.190 nan 0.000 0.444 250 L N -0.964 120.301 121.223 0.070 0.000 2.201 250 L HA -0.091 4.247 4.340 -0.002 0.000 0.212 250 L C 2.052 178.968 176.870 0.076 0.000 1.105 250 L CA 1.585 56.476 54.840 0.085 0.000 0.775 250 L CB -0.514 41.591 42.059 0.077 0.000 0.913 250 L HN 0.232 nan 8.230 nan 0.000 0.440 251 L N -1.352 119.874 121.223 0.006 0.000 2.007 251 L HA -0.227 4.112 4.340 -0.002 0.000 0.205 251 L C 2.548 179.414 176.870 -0.006 0.000 1.073 251 L CA 1.156 55.954 54.840 -0.071 0.000 0.744 251 L CB -0.511 41.409 42.059 -0.231 0.000 0.898 251 L HN 0.132 nan 8.230 nan 0.000 0.435 252 K N 0.799 121.188 120.400 -0.018 0.000 2.015 252 K HA -0.270 4.049 4.320 -0.002 0.000 0.216 252 K C 2.011 178.626 176.600 0.023 0.000 1.052 252 K CA 1.996 58.275 56.287 -0.013 0.000 0.937 252 K CB -0.566 31.931 32.500 -0.006 0.000 0.719 252 K HN 0.292 nan 8.250 nan 0.000 0.446 253 I N -0.663 119.944 120.570 0.060 0.000 2.248 253 I HA -0.300 3.869 4.170 -0.002 0.000 0.248 253 I C 1.207 177.335 176.117 0.019 0.000 1.107 253 I CA 1.722 63.053 61.300 0.051 0.000 1.373 253 I CB -0.086 37.967 38.000 0.088 0.000 1.055 253 I HN 0.278 nan 8.210 nan 0.000 0.418 254 Y N 1.692 121.975 120.300 -0.029 0.000 2.529 254 Y HA 0.184 4.733 4.550 -0.002 0.000 0.290 254 Y C 1.817 177.697 175.900 -0.034 0.000 1.177 254 Y CA 0.805 58.888 58.100 -0.029 0.000 1.305 254 Y CB 0.071 38.513 38.460 -0.032 0.000 1.047 254 Y HN 0.484 nan 8.280 nan 0.000 0.522 255 G N 0.582 109.408 108.800 0.044 0.000 2.175 255 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.244 255 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.244 255 G C 0.208 175.109 174.900 0.003 0.000 0.982 255 G CA 0.116 45.216 45.100 0.000 0.000 0.641 255 G HN 0.321 nan 8.290 nan 0.000 0.527 256 I N 1.007 121.587 120.570 0.016 0.000 2.519 256 I HA 0.632 4.800 4.170 -0.002 0.000 0.287 256 I C 0.092 176.179 176.117 -0.050 0.000 1.047 256 I CA -1.096 60.199 61.300 -0.008 0.000 1.381 256 I CB 1.089 39.096 38.000 0.012 0.000 1.417 256 I HN 0.073 nan 8.210 nan 0.000 0.540 257 D N 8.656 129.024 120.400 -0.055 0.000 2.346 257 D HA 0.212 4.851 4.640 -0.002 0.000 0.260 257 D C -1.841 174.386 176.300 -0.121 0.000 1.252 257 D CA -1.684 52.263 54.000 -0.088 0.000 0.895 257 D CB 1.242 42.001 40.800 -0.069 0.000 1.097 257 D HN 0.358 nan 8.370 nan 0.000 0.489 258 P HA -0.143 nan 4.420 nan 0.000 0.215 258 P C 1.200 178.316 177.300 -0.308 0.000 1.157 258 P CA 1.193 64.022 63.100 -0.452 0.000 0.874 258 P CB 0.104 31.212 31.700 -0.986 0.000 0.790 259 I N -1.873 118.530 120.570 -0.278 0.000 2.676 259 I HA -0.117 4.051 4.170 -0.002 0.000 0.259 259 I C 2.575 178.690 176.117 -0.004 0.000 1.194 259 I CA 1.558 62.788 61.300 -0.117 0.000 1.473 259 I CB -1.203 36.743 38.000 -0.090 0.000 1.096 259 I HN -0.082 nan 8.210 nan 0.000 0.443 260 S N 1.091 116.778 115.700 -0.022 0.000 2.395 260 S HA -0.126 4.343 4.470 -0.002 0.000 0.225 260 S C 1.981 176.556 174.600 -0.042 0.000 1.027 260 S CA 0.782 58.964 58.200 -0.030 0.000 0.965 260 S CB -0.594 62.540 63.200 -0.110 0.000 0.812 260 S HN 0.375 nan 8.310 nan 0.000 0.482 261 F N 2.086 121.941 119.950 -0.158 0.000 2.075 261 F HA -0.130 4.396 4.527 -0.002 0.000 0.297 261 F C 1.921 177.728 175.800 0.013 0.000 1.113 261 F CA 1.316 59.251 58.000 -0.108 0.000 1.218 261 F CB -0.044 38.901 39.000 -0.093 0.000 0.984 261 F HN 0.156 nan 8.300 nan 0.000 0.472 262 I N 1.507 122.268 120.570 0.318 0.000 2.208 262 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 262 I C 2.744 178.939 176.117 0.130 0.000 1.097 262 I CA 1.925 63.378 61.300 0.255 0.000 1.363 262 I CB -2.141 36.045 38.000 0.310 0.000 1.051 262 I HN 0.264 nan 8.210 nan 0.000 0.413 263 K N 0.131 120.611 120.400 0.133 0.000 2.063 263 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 263 K C 2.024 178.693 176.600 0.116 0.000 1.048 263 K CA 1.695 58.058 56.287 0.128 0.000 0.928 263 K CB -1.428 31.169 32.500 0.162 0.000 0.713 263 K HN 0.550 nan 8.250 nan 0.000 0.442 264 H N -0.963 118.056 119.070 -0.086 0.000 2.343 264 H HA 0.177 4.732 4.556 -0.002 0.000 0.303 264 H C 2.249 177.475 175.328 -0.169 0.000 1.068 264 H CA 0.758 56.725 56.048 -0.136 0.000 1.359 264 H CB 0.205 29.856 29.762 -0.185 0.000 1.402 264 H HN 0.527 nan 8.280 nan 0.000 0.515 265 A N 1.249 123.999 122.820 -0.116 0.000 2.265 265 A HA 0.054 4.372 4.320 -0.002 0.000 0.213 265 A C 2.235 179.794 177.584 -0.042 0.000 1.255 265 A CA 0.857 52.798 52.037 -0.160 0.000 0.862 265 A CB -0.694 18.101 19.000 -0.342 0.000 0.852 265 A HN 0.492 nan 8.150 nan 0.000 0.484 266 K N 0.179 120.573 120.400 -0.009 0.000 2.097 266 K HA -0.163 4.155 4.320 -0.002 0.000 0.205 266 K C 1.423 178.032 176.600 0.016 0.000 1.050 266 K CA 1.854 58.150 56.287 0.015 0.000 0.938 266 K CB -0.745 31.763 32.500 0.014 0.000 0.718 266 K HN 0.529 nan 8.250 nan 0.000 0.442 267 D N -0.017 120.387 120.400 0.005 0.000 2.123 267 D HA 0.064 4.703 4.640 -0.002 0.000 0.200 267 D C 2.228 178.558 176.300 0.051 0.000 0.976 267 D CA 1.473 55.490 54.000 0.027 0.000 0.831 267 D CB -0.201 40.608 40.800 0.015 0.000 0.974 267 D HN 0.469 nan 8.370 nan 0.000 0.469 268 A N 0.347 123.183 122.820 0.027 0.000 1.898 268 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 268 A C 2.160 179.786 177.584 0.070 0.000 1.181 268 A CA 1.157 53.217 52.037 0.039 0.000 0.620 268 A CB -0.553 18.447 19.000 0.001 0.000 0.819 268 A HN 0.132 nan 8.150 nan 0.000 0.442 269 M N -0.698 118.941 119.600 0.065 0.000 2.229 269 M HA -0.047 4.432 4.480 -0.002 0.000 0.264 269 M C 1.899 178.280 176.300 0.135 0.000 1.063 269 M CA 0.944 56.302 55.300 0.097 0.000 1.114 269 M CB -0.177 32.468 32.600 0.076 0.000 1.387 269 M HN 0.311 nan 8.290 nan 0.000 0.420 270 L N -0.798 120.491 121.223 0.110 0.000 2.068 270 L HA -0.111 4.228 4.340 -0.002 0.000 0.204 270 L C 2.336 179.337 176.870 0.219 0.000 1.076 270 L CA 1.614 56.535 54.840 0.135 0.000 0.753 270 L CB -1.298 40.805 42.059 0.073 0.000 0.910 270 L HN 0.297 nan 8.230 nan 0.000 0.439 271 T N 0.516 115.193 114.554 0.205 0.000 2.622 271 T HA -0.200 4.149 4.350 -0.002 0.000 0.266 271 T C 2.000 176.825 174.700 0.208 0.000 1.047 271 T CA 1.601 63.856 62.100 0.259 0.000 1.159 271 T CB -0.317 68.690 68.868 0.231 0.000 0.863 271 T HN 0.422 nan 8.240 nan 0.000 0.422 272 A N 1.090 124.004 122.820 0.157 0.000 1.903 272 A HA -0.155 4.163 4.320 -0.002 0.000 0.219 272 A C 2.045 179.716 177.584 0.145 0.000 1.191 272 A CA 1.955 54.065 52.037 0.121 0.000 0.638 272 A CB -1.176 17.886 19.000 0.104 0.000 0.823 272 A HN 0.472 nan 8.150 nan 0.000 0.451 273 F N 0.477 120.462 119.950 0.057 0.000 2.046 273 F HA -0.183 4.343 4.527 -0.002 0.000 0.297 273 F C 2.359 178.201 175.800 0.069 0.000 1.123 273 F CA 2.336 60.371 58.000 0.059 0.000 1.199 273 F CB -0.385 38.657 39.000 0.071 0.000 0.972 273 F HN 0.032 nan 8.300 nan 0.000 0.474 274 V N -0.691 119.389 119.914 0.277 0.000 2.453 274 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 274 V C 2.155 178.318 176.094 0.115 0.000 1.048 274 V CA 2.242 64.656 62.300 0.190 0.000 1.049 274 V CB -0.900 31.083 31.823 0.268 0.000 0.672 274 V HN 0.439 nan 8.190 nan 0.000 0.457 275 T N -1.178 113.457 114.554 0.135 0.000 2.942 275 T HA -0.026 4.322 4.350 -0.002 0.000 0.265 275 T C 1.415 176.121 174.700 0.009 0.000 1.062 275 T CA 0.784 62.936 62.100 0.087 0.000 1.139 275 T CB -0.113 68.793 68.868 0.064 0.000 0.883 275 T HN 0.398 nan 8.240 nan 0.000 0.468 276 R N 0.172 120.657 120.500 -0.026 0.000 4.010 276 R HA -0.137 4.201 4.340 -0.002 0.000 0.409 276 R C 0.285 176.554 176.300 -0.051 0.000 1.120 276 R CA 0.917 56.974 56.100 -0.072 0.000 1.244 276 R CB -2.041 28.196 30.300 -0.105 0.000 1.799 276 R HN 0.323 nan 8.270 nan 0.000 0.559 277 S N -0.281 115.401 115.700 -0.030 0.000 2.404 277 S HA 0.348 4.817 4.470 -0.002 0.000 0.309 277 S C 1.096 175.681 174.600 -0.025 0.000 1.076 277 S CA -0.031 58.149 58.200 -0.034 0.000 1.095 277 S CB 1.638 64.815 63.200 -0.039 0.000 0.972 277 S HN 0.278 nan 8.310 nan 0.000 0.484 278 S N 3.753 119.437 115.700 -0.026 0.000 2.359 278 S HA -0.111 4.358 4.470 -0.002 0.000 0.223 278 S C 2.144 176.733 174.600 -0.019 0.000 1.039 278 S CA 2.064 60.253 58.200 -0.018 0.000 1.042 278 S CB -0.443 62.741 63.200 -0.027 0.000 0.915 278 S HN 0.768 nan 8.310 nan 0.000 0.439 279 S N -0.286 115.399 115.700 -0.025 0.000 2.399 279 S HA 0.005 4.474 4.470 -0.002 0.000 0.231 279 S C 1.785 176.367 174.600 -0.031 0.000 1.022 279 S CA 1.268 59.454 58.200 -0.023 0.000 0.983 279 S CB -0.586 62.601 63.200 -0.022 0.000 0.803 279 S HN 0.675 nan 8.310 nan 0.000 0.480 280 G N -0.266 108.508 108.800 -0.043 0.000 2.464 280 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.217 280 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.217 280 G C 1.379 176.233 174.900 -0.077 0.000 1.138 280 G CA 1.071 46.129 45.100 -0.069 0.000 0.793 280 G HN 0.507 nan 8.290 nan 0.000 0.539 281 T N 1.319 115.847 114.554 -0.043 0.000 2.942 281 T HA -0.033 4.316 4.350 -0.002 0.000 0.265 281 T C 2.234 176.927 174.700 -0.013 0.000 1.062 281 T CA 0.458 62.547 62.100 -0.020 0.000 1.139 281 T CB -0.144 68.733 68.868 0.015 0.000 0.883 281 T HN 0.075 nan 8.240 nan 0.000 0.468 282 L N 1.923 123.139 121.223 -0.012 0.000 2.119 282 L HA -0.190 4.149 4.340 -0.002 0.000 0.226 282 L C -0.877 175.990 176.870 -0.006 0.000 1.093 282 L CA 2.411 57.250 54.840 -0.001 0.000 0.806 282 L CB -1.419 40.641 42.059 0.001 0.000 0.902 282 L HN 0.205 nan 8.230 nan 0.000 0.444 283 P HA -0.137 nan 4.420 nan 0.000 0.214 283 P C 2.147 179.438 177.300 -0.014 0.000 1.163 283 P CA 1.359 64.427 63.100 -0.053 0.000 0.883 283 P CB -0.036 31.620 31.700 -0.074 0.000 0.788 284 V N -0.301 119.613 119.914 -0.001 0.000 2.407 284 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 284 V C 2.225 178.327 176.094 0.012 0.000 1.055 284 V CA 2.634 64.949 62.300 0.025 0.000 1.049 284 V CB -1.693 30.161 31.823 0.051 0.000 0.662 284 V HN 0.235 nan 8.190 nan 0.000 0.455 285 T N -0.821 113.736 114.554 0.005 0.000 2.777 285 T HA -0.193 4.155 4.350 -0.002 0.000 0.266 285 T C 1.833 176.513 174.700 -0.034 0.000 1.040 285 T CA 1.603 63.697 62.100 -0.011 0.000 1.141 285 T CB -0.264 68.608 68.868 0.006 0.000 0.868 285 T HN 0.311 nan 8.240 nan 0.000 0.444 286 M N 0.297 119.899 119.600 0.004 0.000 2.319 286 M HA 0.053 4.531 4.480 -0.002 0.000 0.265 286 M C 2.517 178.825 176.300 0.013 0.000 1.068 286 M CA 0.952 56.262 55.300 0.016 0.000 1.118 286 M CB -0.112 32.577 32.600 0.148 0.000 1.395 286 M HN 0.025 nan 8.290 nan 0.000 0.435 287 R N -0.146 120.411 120.500 0.096 0.000 2.275 287 R HA 0.014 4.352 4.340 -0.002 0.000 0.199 287 R C 1.496 177.763 176.300 -0.055 0.000 0.989 287 R CA 0.551 56.725 56.100 0.123 0.000 1.016 287 R CB 0.238 30.660 30.300 0.203 0.000 0.918 287 R HN 0.219 nan 8.270 nan 0.000 0.473 288 V N 0.509 120.367 119.914 -0.093 0.000 2.788 288 V HA -0.044 4.075 4.120 -0.002 0.000 0.251 288 V C 2.254 178.229 176.094 -0.198 0.000 1.068 288 V CA 1.458 63.682 62.300 -0.127 0.000 1.090 288 V CB 0.267 32.025 31.823 -0.108 0.000 0.710 288 V HN 0.380 nan 8.190 nan 0.000 0.467 289 A N 0.017 122.645 122.820 -0.319 0.000 1.897 289 A HA -0.194 4.124 4.320 -0.002 0.000 0.215 289 A C 2.267 179.511 177.584 -0.567 0.000 1.181 289 A CA 1.929 53.688 52.037 -0.463 0.000 0.620 289 A CB -0.376 18.213 19.000 -0.684 0.000 0.821 289 A HN 0.503 nan 8.150 nan 0.000 0.443 290 K N 0.299 120.269 120.400 -0.716 0.000 1.978 290 K HA -0.177 4.141 4.320 -0.002 0.000 0.214 290 K C 0.833 177.326 176.600 -0.178 0.000 1.049 290 K CA 1.838 57.888 56.287 -0.395 0.000 0.939 290 K CB -0.249 32.005 32.500 -0.410 0.000 0.721 290 K HN 0.466 nan 8.250 nan 0.000 0.441 291 E N 0.625 120.730 120.200 -0.158 0.000 2.379 291 E HA -0.021 4.327 4.350 -0.002 0.000 0.209 291 E C 0.469 177.046 176.600 -0.039 0.000 1.284 291 E CA 0.035 56.377 56.400 -0.098 0.000 1.333 291 E CB -0.017 29.617 29.700 -0.110 0.000 1.307 291 E HN 0.475 nan 8.360 nan 0.000 0.441 292 M N -3.819 115.788 119.600 0.013 0.000 2.449 292 M HA 0.341 4.820 4.480 -0.002 0.000 0.410 292 M C 0.610 176.942 176.300 0.053 0.000 1.079 292 M CA -0.001 55.385 55.300 0.143 0.000 0.922 292 M CB 0.618 33.334 32.600 0.193 0.000 1.676 292 M HN 0.047 nan 8.290 nan 0.000 0.572 293 G N 2.937 111.753 108.800 0.026 0.000 2.326 293 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.286 293 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.286 293 G C -0.485 174.457 174.900 0.070 0.000 1.096 293 G CA 0.252 45.377 45.100 0.042 0.000 1.003 293 G HN 0.637 nan 8.290 nan 0.000 0.503 294 I N 0.091 120.736 120.570 0.126 0.000 2.863 294 I HA 0.532 4.700 4.170 -0.002 0.000 0.311 294 I C 1.045 177.328 176.117 0.277 0.000 1.026 294 I CA -0.902 60.517 61.300 0.198 0.000 1.077 294 I CB 1.940 40.086 38.000 0.243 0.000 1.262 294 I HN 0.341 nan 8.210 nan 0.000 0.461 295 S N 1.336 117.117 115.700 0.135 0.000 2.548 295 S HA 0.181 4.650 4.470 -0.002 0.000 0.277 295 S C 0.662 175.076 174.600 -0.309 0.000 1.315 295 S CA -0.666 57.524 58.200 -0.017 0.000 1.050 295 S CB 1.233 64.408 63.200 -0.041 0.000 0.918 295 S HN 0.649 nan 8.310 nan 0.000 0.497 296 E N 2.626 122.512 120.200 -0.524 0.000 2.233 296 E HA -0.176 4.173 4.350 -0.002 0.000 0.199 296 E C 2.120 178.443 176.600 -0.461 0.000 1.004 296 E CA 1.136 57.033 56.400 -0.838 0.000 0.819 296 E CB -0.609 28.847 29.700 -0.408 0.000 0.738 296 E HN 0.938 nan 8.360 nan 0.000 0.478 297 G N 1.101 109.746 108.800 -0.258 0.000 2.442 297 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 297 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 297 G C 1.420 176.257 174.900 -0.105 0.000 1.141 297 G CA 0.671 45.676 45.100 -0.158 0.000 0.763 297 G HN 0.071 nan 8.290 nan 0.000 0.554 298 I N -0.078 120.442 120.570 -0.083 0.000 2.731 298 I HA 0.072 4.241 4.170 -0.002 0.000 0.235 298 I C 2.645 178.824 176.117 0.104 0.000 1.064 298 I CA 0.519 61.844 61.300 0.042 0.000 1.439 298 I CB -1.746 36.296 38.000 0.070 0.000 1.255 298 I HN 0.471 nan 8.210 nan 0.000 0.446 299 Y N 1.660 122.017 120.300 0.095 0.000 2.207 299 Y HA -0.114 4.435 4.550 -0.003 0.000 0.287 299 Y C 2.374 178.348 175.900 0.124 0.000 1.156 299 Y CA 1.548 59.706 58.100 0.097 0.000 1.182 299 Y CB -1.217 37.286 38.460 0.072 0.000 0.979 299 Y HN 0.187 nan 8.280 nan 0.000 0.521 300 S N -0.201 115.435 115.700 -0.106 0.000 2.660 300 S HA 0.032 4.501 4.470 -0.002 0.000 0.228 300 S C 1.289 175.986 174.600 0.162 0.000 0.966 300 S CA 0.922 59.156 58.200 0.056 0.000 0.940 300 S CB -1.069 62.070 63.200 -0.102 0.000 0.773 300 S HN 0.731 nan 8.310 nan 0.000 0.535 301 F N 0.273 120.236 119.950 0.023 0.000 2.658 301 F HA 0.057 4.583 4.527 -0.002 0.000 0.293 301 F C 2.212 178.071 175.800 0.098 0.000 0.986 301 F CA 1.138 59.165 58.000 0.044 0.000 1.182 301 F CB -0.111 38.889 39.000 -0.000 0.000 0.965 301 F HN 0.091 nan 8.300 nan 0.000 0.659 302 T N 0.011 114.590 114.554 0.042 0.000 2.904 302 T HA -0.046 4.302 4.350 -0.002 0.000 0.267 302 T C 1.997 176.729 174.700 0.054 0.000 1.059 302 T CA 1.429 63.499 62.100 -0.050 0.000 1.137 302 T CB -0.709 68.222 68.868 0.105 0.000 0.879 302 T HN 0.362 nan 8.240 nan 0.000 0.467 303 L N 1.063 122.352 121.223 0.110 0.000 2.044 303 L HA 0.065 4.403 4.340 -0.002 0.000 0.205 303 L C -0.314 176.592 176.870 0.060 0.000 1.075 303 L CA 1.357 56.270 54.840 0.120 0.000 0.747 303 L CB -1.274 40.884 42.059 0.164 0.000 0.903 303 L HN 0.248 nan 8.230 nan 0.000 0.435 304 P HA -0.160 nan 4.420 nan 0.000 0.216 304 P C 1.793 179.075 177.300 -0.031 0.000 1.153 304 P CA 0.999 64.106 63.100 0.013 0.000 0.844 304 P CB 0.060 31.782 31.700 0.037 0.000 0.787 305 L N 0.051 121.213 121.223 -0.102 0.000 1.990 305 L HA -0.124 4.214 4.340 -0.002 0.000 0.213 305 L C 2.334 179.167 176.870 -0.062 0.000 1.072 305 L CA 2.669 57.440 54.840 -0.114 0.000 0.755 305 L CB -1.523 40.362 42.059 -0.289 0.000 0.889 305 L HN -0.017 nan 8.230 nan 0.000 0.432 306 G N -1.409 107.379 108.800 -0.020 0.000 2.443 306 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.219 306 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.219 306 G C 1.498 176.261 174.900 -0.229 0.000 1.131 306 G CA 0.530 45.458 45.100 -0.287 0.000 0.775 306 G HN 0.649 nan 8.290 nan 0.000 0.547 307 A N 0.224 122.990 122.820 -0.089 0.000 2.259 307 A HA 0.183 4.501 4.320 -0.002 0.000 0.212 307 A C 2.200 179.745 177.584 -0.066 0.000 1.178 307 A CA 2.286 54.288 52.037 -0.059 0.000 0.734 307 A CB -0.405 18.583 19.000 -0.019 0.000 0.774 307 A HN 0.623 nan 8.150 nan 0.000 0.481 308 T N -5.667 108.836 114.554 -0.085 0.000 3.080 308 T HA 0.294 4.643 4.350 -0.002 0.000 0.280 308 T C 0.980 175.631 174.700 -0.082 0.000 0.926 308 T CA 0.552 62.614 62.100 -0.064 0.000 0.883 308 T CB -0.168 68.681 68.868 -0.031 0.000 1.194 308 T HN 0.025 nan 8.240 nan 0.000 0.541 309 I N 1.486 121.968 120.570 -0.146 0.000 3.565 309 I HA 0.387 4.556 4.170 -0.002 0.000 0.287 309 I C 1.066 177.029 176.117 -0.258 0.000 1.193 309 I CA 0.130 61.339 61.300 -0.152 0.000 1.402 309 I CB 0.275 38.220 38.000 -0.092 0.000 1.284 309 I HN 0.244 nan 8.210 nan 0.000 0.454 310 N N 1.881 120.281 118.700 -0.500 0.000 3.188 310 N HA 0.130 4.869 4.740 -0.002 0.000 0.279 310 N C -0.332 175.061 175.510 -0.194 0.000 1.213 310 N CA -0.071 52.684 53.050 -0.490 0.000 1.138 310 N CB 0.149 38.037 38.487 -0.997 0.000 1.417 310 N HN 0.080 nan 8.380 nan 0.000 0.526 311 M N 2.021 121.557 119.600 -0.107 0.000 2.923 311 M HA 0.125 4.604 4.480 -0.002 0.000 0.311 311 M C 0.545 176.847 176.300 0.004 0.000 1.376 311 M CA -0.367 54.909 55.300 -0.040 0.000 1.468 311 M CB 0.432 33.012 32.600 -0.032 0.000 1.151 311 M HN 0.168 nan 8.290 nan 0.000 0.517 312 D N 1.527 121.951 120.400 0.041 0.000 2.162 312 D HA 0.021 4.660 4.640 -0.002 0.000 0.205 312 D C 1.827 178.165 176.300 0.062 0.000 0.964 312 D CA 1.114 55.159 54.000 0.075 0.000 0.847 312 D CB 0.038 40.936 40.800 0.164 0.000 0.988 312 D HN 0.711 nan 8.370 nan 0.000 0.480 313 G N -0.206 108.630 108.800 0.060 0.000 2.471 313 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.219 313 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.219 313 G C 1.682 176.601 174.900 0.030 0.000 1.125 313 G CA 1.082 46.200 45.100 0.030 0.000 0.775 313 G HN 0.211 nan 8.290 nan 0.000 0.548 314 T N 1.083 115.658 114.554 0.034 0.000 2.770 314 T HA 0.128 4.477 4.350 -0.002 0.000 0.258 314 T C 2.847 177.634 174.700 0.144 0.000 1.039 314 T CA 1.340 63.490 62.100 0.084 0.000 1.143 314 T CB -0.325 68.567 68.868 0.041 0.000 0.866 314 T HN 0.314 nan 8.240 nan 0.000 0.428 315 A N 0.965 123.830 122.820 0.076 0.000 1.986 315 A HA -0.057 4.261 4.320 -0.002 0.000 0.220 315 A C 2.219 179.819 177.584 0.028 0.000 1.171 315 A CA 1.467 53.533 52.037 0.049 0.000 0.640 315 A CB -0.796 18.220 19.000 0.026 0.000 0.811 315 A HN 0.513 nan 8.150 nan 0.000 0.451 316 L N -1.822 119.422 121.223 0.035 0.000 1.988 316 L HA -0.134 4.204 4.340 -0.002 0.000 0.207 316 L C 2.465 179.347 176.870 0.019 0.000 1.071 316 L CA 2.296 57.139 54.840 0.004 0.000 0.744 316 L CB -0.604 41.456 42.059 0.002 0.000 0.893 316 L HN 0.535 nan 8.230 nan 0.000 0.433 317 Y N 0.368 120.635 120.300 -0.054 0.000 2.181 317 Y HA -0.367 4.182 4.550 -0.002 0.000 0.284 317 Y C 2.415 178.305 175.900 -0.017 0.000 1.179 317 Y CA 2.311 60.383 58.100 -0.048 0.000 1.179 317 Y CB -0.327 38.097 38.460 -0.059 0.000 0.973 317 Y HN 0.389 nan 8.280 nan 0.000 0.519 318 Q N -0.478 119.255 119.800 -0.112 0.000 2.123 318 Q HA -0.041 4.298 4.340 -0.002 0.000 0.199 318 Q C 2.559 178.479 176.000 -0.133 0.000 0.966 318 Q CA 0.983 56.677 55.803 -0.182 0.000 0.845 318 Q CB -0.411 28.347 28.738 0.033 0.000 0.907 318 Q HN 0.668 nan 8.270 nan 0.000 0.439 319 G N 0.386 109.128 108.800 -0.097 0.000 2.408 319 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.217 319 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.217 319 G C 1.355 176.171 174.900 -0.141 0.000 1.150 319 G CA 0.589 45.618 45.100 -0.118 0.000 0.776 319 G HN 0.295 nan 8.290 nan 0.000 0.542 320 V N -0.469 119.366 119.914 -0.132 0.000 3.573 320 V HA 0.054 4.173 4.120 -0.002 0.000 0.270 320 V C 2.218 178.301 176.094 -0.019 0.000 1.221 320 V CA 1.135 63.392 62.300 -0.072 0.000 1.163 320 V CB -0.440 31.344 31.823 -0.065 0.000 0.847 320 V HN 0.432 nan 8.190 nan 0.000 0.468 321 C N -1.100 118.131 119.300 -0.116 0.000 2.487 321 C HA 0.036 4.495 4.460 -0.002 0.000 0.311 321 C C 2.670 177.737 174.990 0.128 0.000 1.367 321 C CA 1.110 60.087 59.018 -0.069 0.000 1.865 321 C CB -0.394 27.114 27.740 -0.388 0.000 2.277 321 C HN 0.598 nan 8.230 nan 0.000 0.521 322 T N 1.383 115.994 114.554 0.095 0.000 2.620 322 T HA -0.226 4.122 4.350 -0.002 0.000 0.267 322 T C 1.373 176.232 174.700 0.265 0.000 1.044 322 T CA 2.048 64.249 62.100 0.169 0.000 1.161 322 T CB -0.445 68.519 68.868 0.160 0.000 0.862 322 T HN 0.370 nan 8.240 nan 0.000 0.438 323 F N 0.449 120.418 119.950 0.033 0.000 2.171 323 F HA 0.080 4.606 4.527 -0.002 0.000 0.300 323 F C 1.933 177.773 175.800 0.067 0.000 1.090 323 F CA 0.083 58.106 58.000 0.038 0.000 1.293 323 F CB -0.893 38.131 39.000 0.040 0.000 1.013 323 F HN 0.193 nan 8.300 nan 0.000 0.486 324 F N 0.288 120.323 119.950 0.143 0.000 2.134 324 F HA -0.169 4.357 4.527 -0.002 0.000 0.299 324 F C 2.060 177.879 175.800 0.031 0.000 1.097 324 F CA 1.560 59.600 58.000 0.067 0.000 1.264 324 F CB -0.546 38.475 39.000 0.035 0.000 1.001 324 F HN -0.085 nan 8.300 nan 0.000 0.479 325 I N 0.457 121.021 120.570 -0.011 0.000 2.193 325 I HA -0.177 3.991 4.170 -0.002 0.000 0.240 325 I C 2.664 178.666 176.117 -0.193 0.000 1.084 325 I CA 1.080 62.284 61.300 -0.159 0.000 1.365 325 I CB -0.953 37.108 38.000 0.101 0.000 1.064 325 I HN 0.192 nan 8.210 nan 0.000 0.410 326 A N 0.461 123.207 122.820 -0.122 0.000 2.186 326 A HA -0.212 4.106 4.320 -0.002 0.000 0.219 326 A C 1.883 179.329 177.584 -0.230 0.000 1.159 326 A CA 1.866 53.801 52.037 -0.170 0.000 0.680 326 A CB -0.964 17.921 19.000 -0.192 0.000 0.787 326 A HN 0.554 nan 8.150 nan 0.000 0.467 327 N N -0.614 117.935 118.700 -0.251 0.000 2.349 327 N HA 0.098 4.837 4.740 -0.002 0.000 0.180 327 N C 1.965 177.337 175.510 -0.231 0.000 1.024 327 N CA 0.684 53.597 53.050 -0.228 0.000 0.869 327 N CB -0.134 38.248 38.487 -0.174 0.000 1.022 327 N HN 0.420 nan 8.380 nan 0.000 0.433 328 A N 1.075 123.689 122.820 -0.344 0.000 2.019 328 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 328 A C 1.907 179.376 177.584 -0.191 0.000 1.164 328 A CA 0.964 52.816 52.037 -0.308 0.000 0.644 328 A CB -0.391 18.319 19.000 -0.483 0.000 0.805 328 A HN 0.198 nan 8.150 nan 0.000 0.449 329 L N -1.780 119.337 121.223 -0.177 0.000 2.477 329 L HA 0.172 4.511 4.340 -0.002 0.000 0.220 329 L C 1.623 178.428 176.870 -0.108 0.000 1.106 329 L CA 0.661 55.431 54.840 -0.118 0.000 0.851 329 L CB -0.438 41.562 42.059 -0.099 0.000 0.994 329 L HN 0.581 nan 8.230 nan 0.000 0.462 330 G N 0.716 109.437 108.800 -0.131 0.000 2.198 330 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.257 330 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.257 330 G C 0.388 175.222 174.900 -0.109 0.000 1.042 330 G CA 0.395 45.425 45.100 -0.117 0.000 0.791 330 G HN 0.539 nan 8.290 nan 0.000 0.502 331 S N -1.342 114.285 115.700 -0.123 0.000 2.600 331 S HA 0.660 5.129 4.470 -0.002 0.000 0.265 331 S C 1.319 175.836 174.600 -0.139 0.000 1.325 331 S CA 1.005 59.136 58.200 -0.114 0.000 1.002 331 S CB 0.211 63.348 63.200 -0.106 0.000 0.921 331 S HN 1.997 nan 8.310 nan 0.000 0.554 332 H N -0.226 118.778 119.070 -0.110 0.000 2.563 332 H HA 0.501 5.056 4.556 -0.002 0.000 0.272 332 H C 1.716 176.954 175.328 -0.149 0.000 1.005 332 H CA 1.267 57.249 56.048 -0.110 0.000 1.171 332 H CB -1.643 28.078 29.762 -0.067 0.000 1.351 332 H HN 2.393 nan 8.280 nan 0.000 0.602 333 L N 0.086 121.195 121.223 -0.190 0.000 3.739 333 L HA -0.156 4.183 4.340 -0.002 0.000 0.442 333 L C 1.132 177.962 176.870 -0.067 0.000 1.241 333 L CA 1.267 55.974 54.840 -0.220 0.000 0.819 333 L CB -3.308 38.377 42.059 -0.623 0.000 1.679 333 L HN 1.287 nan 8.230 nan 0.000 0.889 334 T N -2.302 112.228 114.554 -0.040 0.000 2.181 334 T HA 0.192 4.540 4.350 -0.002 0.000 0.548 334 T C 1.181 175.890 174.700 0.015 0.000 0.864 334 T CA 1.134 63.230 62.100 -0.007 0.000 3.091 334 T CB -1.594 67.279 68.868 0.008 0.000 1.584 334 T HN 2.407 nan 8.240 nan 0.000 0.354 335 V N 1.882 121.797 119.914 0.003 0.000 2.427 335 V HA 0.426 4.544 4.120 -0.002 0.000 0.240 335 V C 1.424 177.529 176.094 0.019 0.000 1.128 335 V CA 1.378 63.688 62.300 0.018 0.000 1.262 335 V CB -1.179 30.647 31.823 0.005 0.000 1.277 335 V HN 1.442 nan 8.190 nan 0.000 0.482 336 G N 1.848 110.666 108.800 0.029 0.000 1.775 336 G HA2 0.396 4.354 3.960 -0.002 0.000 0.059 336 G HA3 0.396 4.354 3.960 -0.002 0.000 0.059 336 G C 0.512 175.429 174.900 0.028 0.000 1.152 336 G CA 0.507 45.620 45.100 0.023 0.000 1.107 336 G HN 1.777 nan 8.290 nan 0.000 0.323 337 Q N 1.287 121.102 119.800 0.025 0.000 3.254 337 Q HA 0.524 4.863 4.340 -0.002 0.000 0.315 337 Q C 1.243 177.269 176.000 0.043 0.000 1.405 337 Q CA 0.984 56.803 55.803 0.027 0.000 0.966 337 Q CB -0.812 27.937 28.738 0.018 0.000 1.706 337 Q HN 0.921 nan 8.270 nan 0.000 0.525 338 Q N -0.648 119.190 119.800 0.062 0.000 2.219 338 Q HA 0.103 4.441 4.340 -0.002 0.000 0.209 338 Q C 1.490 177.520 176.000 0.049 0.000 0.854 338 Q CA 0.526 56.388 55.803 0.097 0.000 0.960 338 Q CB -0.273 28.585 28.738 0.200 0.000 1.116 338 Q HN 0.789 nan 8.270 nan 0.000 0.500 339 L N -0.959 120.279 121.223 0.025 0.000 2.275 339 L HA 0.067 4.406 4.340 -0.002 0.000 0.215 339 L C 1.479 178.354 176.870 0.009 0.000 1.119 339 L CA 1.451 56.293 54.840 0.004 0.000 0.790 339 L CB -0.671 41.389 42.059 0.002 0.000 0.919 339 L HN -0.086 nan 8.230 nan 0.000 0.443 340 T N 0.178 114.744 114.554 0.021 0.000 3.035 340 T HA 0.111 4.459 4.350 -0.002 0.000 0.268 340 T C 1.801 176.516 174.700 0.024 0.000 1.109 340 T CA 1.365 63.477 62.100 0.021 0.000 1.119 340 T CB -0.312 68.569 68.868 0.023 0.000 0.900 340 T HN 0.365 nan 8.240 nan 0.000 0.503 341 I N 0.698 121.286 120.570 0.031 0.000 2.130 341 I HA -0.109 4.060 4.170 -0.002 0.000 0.234 341 I C 2.466 178.583 176.117 0.001 0.000 1.067 341 I CA 0.600 61.916 61.300 0.026 0.000 1.339 341 I CB -0.810 37.214 38.000 0.040 0.000 1.073 341 I HN -0.005 nan 8.210 nan 0.000 0.405 342 V N 1.295 121.197 119.914 -0.020 0.000 2.257 342 V HA -0.367 3.752 4.120 -0.002 0.000 0.257 342 V C 2.524 178.611 176.094 -0.012 0.000 1.077 342 V CA 2.434 64.714 62.300 -0.034 0.000 1.063 342 V CB -0.696 31.097 31.823 -0.050 0.000 0.664 342 V HN 0.378 nan 8.190 nan 0.000 0.450 343 L N -0.435 120.788 121.223 -0.001 0.000 1.989 343 L HA -0.205 4.134 4.340 -0.002 0.000 0.211 343 L C 2.535 179.413 176.870 0.013 0.000 1.071 343 L CA 2.730 57.576 54.840 0.008 0.000 0.749 343 L CB -0.587 41.479 42.059 0.012 0.000 0.890 343 L HN 0.422 nan 8.230 nan 0.000 0.431 344 T N -0.603 113.960 114.554 0.014 0.000 2.951 344 T HA -0.011 4.337 4.350 -0.002 0.000 0.268 344 T C 1.825 176.537 174.700 0.021 0.000 1.073 344 T CA 0.811 62.922 62.100 0.018 0.000 1.134 344 T CB -0.320 68.560 68.868 0.020 0.000 0.884 344 T HN 0.485 nan 8.240 nan 0.000 0.479 345 A N 1.345 124.174 122.820 0.016 0.000 1.877 345 A HA -0.022 4.296 4.320 -0.002 0.000 0.216 345 A C 2.546 180.142 177.584 0.021 0.000 1.186 345 A CA 1.174 53.222 52.037 0.018 0.000 0.620 345 A CB -1.137 17.864 19.000 0.001 0.000 0.822 345 A HN 0.310 nan 8.150 nan 0.000 0.443 346 V N 0.233 120.156 119.914 0.016 0.000 2.220 346 V HA -0.292 3.826 4.120 -0.002 0.000 0.250 346 V C 2.553 178.661 176.094 0.023 0.000 1.056 346 V CA 2.107 64.419 62.300 0.020 0.000 1.016 346 V CB -0.718 31.118 31.823 0.021 0.000 0.639 346 V HN 0.524 nan 8.190 nan 0.000 0.446 347 L N -0.243 120.994 121.223 0.024 0.000 2.081 347 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 347 L C 2.604 179.489 176.870 0.025 0.000 1.080 347 L CA 2.626 57.481 54.840 0.025 0.000 0.754 347 L CB -1.795 40.278 42.059 0.023 0.000 0.893 347 L HN 0.438 nan 8.230 nan 0.000 0.433 348 A N -1.553 121.284 122.820 0.029 0.000 1.897 348 A HA -0.124 4.194 4.320 -0.002 0.000 0.215 348 A C 2.530 180.135 177.584 0.035 0.000 1.181 348 A CA 1.565 53.623 52.037 0.035 0.000 0.620 348 A CB -0.452 18.576 19.000 0.046 0.000 0.821 348 A HN 0.418 nan 8.150 nan 0.000 0.443 349 S N 0.161 115.880 115.700 0.032 0.000 2.351 349 S HA -0.170 4.298 4.470 -0.002 0.000 0.220 349 S C 1.807 176.410 174.600 0.004 0.000 1.035 349 S CA 1.615 59.829 58.200 0.022 0.000 1.031 349 S CB -0.605 62.607 63.200 0.019 0.000 0.928 349 S HN 0.530 nan 8.310 nan 0.000 0.433 350 I N 1.495 122.068 120.570 0.004 0.000 2.181 350 I HA -0.280 3.889 4.170 -0.002 0.000 0.247 350 I C 2.551 178.669 176.117 0.003 0.000 1.081 350 I CA 1.443 62.744 61.300 0.000 0.000 1.340 350 I CB -0.789 37.221 38.000 0.017 0.000 1.036 350 I HN 0.401 nan 8.210 nan 0.000 0.417 351 G N -0.317 108.490 108.800 0.012 0.000 2.396 351 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.214 351 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.214 351 G C 0.794 175.700 174.900 0.010 0.000 1.166 351 G CA 0.362 45.470 45.100 0.014 0.000 0.793 351 G HN 0.327 nan 8.290 nan 0.000 0.533 352 T N 2.046 116.608 114.554 0.013 0.000 2.891 352 T HA 0.387 4.736 4.350 -0.002 0.000 0.296 352 T C 0.697 175.395 174.700 -0.004 0.000 1.025 352 T CA 0.203 62.310 62.100 0.012 0.000 1.149 352 T CB 1.041 69.918 68.868 0.015 0.000 1.007 352 T HN 0.459 nan 8.240 nan 0.000 0.528 353 A N 2.647 125.464 122.820 -0.005 0.000 2.296 353 A HA 0.616 4.935 4.320 -0.002 0.000 0.264 353 A C 1.583 179.152 177.584 -0.025 0.000 1.097 353 A CA -0.255 51.774 52.037 -0.013 0.000 0.811 353 A CB 0.063 19.058 19.000 -0.008 0.000 1.072 353 A HN 0.996 nan 8.150 nan 0.000 0.495 354 G N -1.316 107.468 108.800 -0.027 0.000 3.262 354 G HA2 0.446 4.405 3.960 -0.002 0.000 0.228 354 G HA3 0.446 4.405 3.960 -0.002 0.000 0.228 354 G C 0.428 175.308 174.900 -0.034 0.000 1.197 354 G CA 0.752 45.832 45.100 -0.033 0.000 0.819 354 G HN 1.205 nan 8.290 nan 0.000 0.531 355 V N 0.129 120.024 119.914 -0.032 0.000 3.170 355 V HA 0.601 4.720 4.120 -0.002 0.000 0.309 355 V C -1.559 174.509 176.094 -0.043 0.000 1.071 355 V CA -2.074 60.207 62.300 -0.032 0.000 1.063 355 V CB 1.232 33.041 31.823 -0.023 0.000 1.123 355 V HN 0.036 nan 8.190 nan 0.000 0.464 356 P HA 0.255 nan 4.420 nan 0.000 0.244 356 P C 0.566 177.825 177.300 -0.068 0.000 1.632 356 P CA 0.983 64.047 63.100 -0.059 0.000 0.944 356 P CB 0.275 31.948 31.700 -0.044 0.000 1.569 357 G N -0.274 108.490 108.800 -0.060 0.000 2.532 357 G HA2 0.173 4.131 3.960 -0.002 0.000 0.198 357 G HA3 0.173 4.131 3.960 -0.002 0.000 0.198 357 G C 1.281 176.149 174.900 -0.053 0.000 1.301 357 G CA 0.512 45.577 45.100 -0.060 0.000 0.651 357 G HN 0.201 nan 8.290 nan 0.000 0.972 358 A N 1.108 123.910 122.820 -0.032 0.000 2.194 358 A HA 0.186 4.504 4.320 -0.002 0.000 0.220 358 A C 2.414 180.010 177.584 0.022 0.000 1.162 358 A CA 2.136 54.174 52.037 0.002 0.000 0.674 358 A CB -0.693 18.308 19.000 0.002 0.000 0.789 358 A HN 0.616 nan 8.150 nan 0.000 0.470 359 G N -0.605 108.178 108.800 -0.028 0.000 2.403 359 G HA2 0.074 4.033 3.960 -0.002 0.000 0.216 359 G HA3 0.074 4.033 3.960 -0.002 0.000 0.216 359 G C 1.698 176.741 174.900 0.238 0.000 1.154 359 G CA 1.163 46.282 45.100 0.033 0.000 0.784 359 G HN 0.723 nan 8.290 nan 0.000 0.538 360 A N 1.357 124.261 122.820 0.140 0.000 1.834 360 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 360 A C 2.376 180.144 177.584 0.305 0.000 1.203 360 A CA 1.544 53.722 52.037 0.235 0.000 0.621 360 A CB -0.599 18.429 19.000 0.047 0.000 0.841 360 A HN 0.322 nan 8.150 nan 0.000 0.446 361 I N -1.620 119.077 120.570 0.211 0.000 2.151 361 I HA -0.313 3.856 4.170 -0.002 0.000 0.243 361 I C 2.686 178.906 176.117 0.171 0.000 1.080 361 I CA 2.310 63.738 61.300 0.213 0.000 1.339 361 I CB -0.341 37.729 38.000 0.117 0.000 1.039 361 I HN 0.385 nan 8.210 nan 0.000 0.409 362 M N 0.309 119.993 119.600 0.140 0.000 2.419 362 M HA -0.094 4.385 4.480 -0.002 0.000 0.264 362 M C 1.862 178.235 176.300 0.122 0.000 1.082 362 M CA 1.134 56.497 55.300 0.105 0.000 1.119 362 M CB -0.221 32.428 32.600 0.082 0.000 1.398 362 M HN 0.168 nan 8.290 nan 0.000 0.453 363 L N 0.539 121.879 121.223 0.195 0.000 2.081 363 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 363 L C 2.229 179.166 176.870 0.113 0.000 1.080 363 L CA 2.272 57.221 54.840 0.180 0.000 0.754 363 L CB -1.319 40.893 42.059 0.255 0.000 0.893 363 L HN 0.328 nan 8.230 nan 0.000 0.433 364 A N -0.402 122.465 122.820 0.079 0.000 1.929 364 A HA -0.380 3.939 4.320 -0.002 0.000 0.221 364 A C 2.478 180.049 177.584 -0.022 0.000 1.211 364 A CA 2.800 54.806 52.037 -0.053 0.000 0.657 364 A CB -0.884 18.045 19.000 -0.118 0.000 0.827 364 A HN 0.661 nan 8.150 nan 0.000 0.462 365 M N -0.954 118.650 119.600 0.008 0.000 2.296 365 M HA -0.049 4.429 4.480 -0.002 0.000 0.265 365 M C 1.858 178.167 176.300 0.015 0.000 1.064 365 M CA 1.599 56.904 55.300 0.008 0.000 1.109 365 M CB -0.012 32.598 32.600 0.018 0.000 1.396 365 M HN 0.286 nan 8.290 nan 0.000 0.430 366 V N 0.259 120.189 119.914 0.027 0.000 3.506 366 V HA -0.064 4.054 4.120 -0.002 0.000 0.263 366 V C 1.735 177.846 176.094 0.029 0.000 1.203 366 V CA 0.610 62.928 62.300 0.029 0.000 1.133 366 V CB -0.041 31.804 31.823 0.036 0.000 0.802 366 V HN 0.452 nan 8.190 nan 0.000 0.459 367 L N -0.128 121.107 121.223 0.020 0.000 2.084 367 L HA 0.022 4.360 4.340 -0.002 0.000 0.202 367 L C 2.914 179.782 176.870 -0.004 0.000 1.074 367 L CA 1.759 56.606 54.840 0.012 0.000 0.757 367 L CB -1.104 40.954 42.059 -0.002 0.000 0.918 367 L HN 0.553 nan 8.230 nan 0.000 0.444 368 H N -0.642 118.418 119.070 -0.017 0.000 2.543 368 H HA 0.043 4.598 4.556 -0.002 0.000 0.286 368 H C 2.308 177.632 175.328 -0.006 0.000 1.037 368 H CA 1.588 57.625 56.048 -0.017 0.000 1.250 368 H CB -0.650 29.097 29.762 -0.025 0.000 1.373 368 H HN 0.574 nan 8.280 nan 0.000 0.580 369 S N 0.037 115.739 115.700 0.003 0.000 2.414 369 S HA 0.296 4.764 4.470 -0.002 0.000 0.227 369 S C 2.443 177.050 174.600 0.012 0.000 1.022 369 S CA 1.432 59.638 58.200 0.009 0.000 0.958 369 S CB -0.497 62.712 63.200 0.015 0.000 0.797 369 S HN 1.092 nan 8.310 nan 0.000 0.493 370 V N 0.133 120.056 119.914 0.015 0.000 3.623 370 V HA 0.507 4.626 4.120 -0.002 0.000 0.271 370 V C 1.426 177.520 176.094 0.001 0.000 1.248 370 V CA 0.661 62.971 62.300 0.016 0.000 1.156 370 V CB -1.333 30.508 31.823 0.030 0.000 0.870 370 V HN 1.228 nan 8.190 nan 0.000 0.453 371 G N 0.950 109.747 108.800 -0.004 0.000 2.401 371 G HA2 0.029 3.987 3.960 -0.002 0.000 0.283 371 G HA3 0.029 3.987 3.960 -0.002 0.000 0.283 371 G C -0.208 174.682 174.900 -0.018 0.000 1.117 371 G CA 0.257 45.350 45.100 -0.012 0.000 1.051 371 G HN 1.896 nan 8.290 nan 0.000 0.510 372 L N -2.402 118.810 121.223 -0.019 0.000 2.422 372 L HA 0.531 4.870 4.340 -0.002 0.000 0.263 372 L C -2.650 174.201 176.870 -0.032 0.000 1.372 372 L CA -2.117 52.708 54.840 -0.024 0.000 0.857 372 L CB 1.469 43.514 42.059 -0.022 0.000 1.024 372 L HN -0.031 nan 8.230 nan 0.000 0.507 373 P HA 0.269 nan 4.420 nan 0.000 0.276 373 P C 0.483 177.740 177.300 -0.072 0.000 1.252 373 P CA -0.465 62.599 63.100 -0.059 0.000 0.802 373 P CB 1.037 32.708 31.700 -0.048 0.000 1.035 374 L N 0.690 121.844 121.223 -0.115 0.000 2.711 374 L HA -0.035 4.304 4.340 -0.002 0.000 0.242 374 L C 1.880 178.709 176.870 -0.069 0.000 1.153 374 L CA 1.461 56.224 54.840 -0.130 0.000 0.898 374 L CB -2.039 39.871 42.059 -0.249 0.000 1.044 374 L HN 0.483 nan 8.230 nan 0.000 0.437 375 T N -5.115 109.408 114.554 -0.051 0.000 2.901 375 T HA 0.012 4.360 4.350 -0.002 0.000 0.252 375 T C 1.070 175.757 174.700 -0.021 0.000 1.035 375 T CA 0.579 62.660 62.100 -0.032 0.000 1.142 375 T CB -0.970 67.881 68.868 -0.029 0.000 0.869 375 T HN 0.361 nan 8.240 nan 0.000 0.442 376 D N 4.082 124.469 120.400 -0.022 0.000 2.359 376 D HA 0.315 4.954 4.640 -0.002 0.000 0.273 376 D C -1.703 174.593 176.300 -0.007 0.000 1.362 376 D CA -1.410 52.581 54.000 -0.015 0.000 1.010 376 D CB -0.399 40.390 40.800 -0.018 0.000 1.090 376 D HN 0.362 nan 8.370 nan 0.000 0.521 377 P HA -0.031 nan 4.420 nan 0.000 0.247 377 P C 0.834 178.145 177.300 0.019 0.000 1.225 377 P CA 0.333 63.439 63.100 0.010 0.000 0.768 377 P CB 0.246 31.951 31.700 0.009 0.000 1.020 378 N N -0.860 117.847 118.700 0.011 0.000 2.305 378 N HA -0.062 4.676 4.740 -0.002 0.000 0.179 378 N C 1.521 177.046 175.510 0.025 0.000 1.019 378 N CA 0.609 53.667 53.050 0.013 0.000 0.869 378 N CB -1.587 36.898 38.487 -0.004 0.000 1.000 378 N HN -0.069 nan 8.380 nan 0.000 0.431 379 V N 1.832 121.756 119.914 0.017 0.000 2.219 379 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 379 V C 2.493 178.639 176.094 0.087 0.000 1.053 379 V CA 2.389 64.710 62.300 0.035 0.000 1.009 379 V CB -1.252 30.573 31.823 0.003 0.000 0.636 379 V HN 0.523 nan 8.190 nan 0.000 0.445 380 A N -0.864 121.991 122.820 0.058 0.000 2.234 380 A HA 0.040 4.358 4.320 -0.002 0.000 0.216 380 A C 2.091 179.760 177.584 0.141 0.000 1.167 380 A CA 1.785 53.880 52.037 0.096 0.000 0.698 380 A CB -0.503 18.522 19.000 0.041 0.000 0.779 380 A HN 0.662 nan 8.150 nan 0.000 0.475 381 A N -1.423 121.463 122.820 0.110 0.000 2.169 381 A HA 0.577 4.896 4.320 -0.002 0.000 0.210 381 A C 2.116 179.779 177.584 0.131 0.000 1.168 381 A CA 1.098 53.197 52.037 0.103 0.000 0.813 381 A CB -0.309 18.729 19.000 0.064 0.000 0.861 381 A HN 0.750 nan 8.150 nan 0.000 0.481 382 A N -1.223 121.695 122.820 0.164 0.000 1.871 382 A HA 0.082 4.401 4.320 -0.002 0.000 0.211 382 A C 1.951 179.729 177.584 0.323 0.000 1.207 382 A CA 1.164 53.348 52.037 0.244 0.000 0.620 382 A CB -0.889 18.210 19.000 0.165 0.000 0.860 382 A HN 0.604 nan 8.150 nan 0.000 0.450 383 Y N 1.044 121.438 120.300 0.157 0.000 2.298 383 Y HA -0.155 4.394 4.550 -0.003 0.000 0.287 383 Y C 2.212 178.165 175.900 0.088 0.000 1.164 383 Y CA 1.265 59.437 58.100 0.121 0.000 1.229 383 Y CB -0.141 38.368 38.460 0.082 0.000 0.977 383 Y HN 0.287 nan 8.280 nan 0.000 0.538 384 A N -0.624 122.282 122.820 0.142 0.000 2.178 384 A HA 0.023 4.342 4.320 -0.002 0.000 0.211 384 A C 2.149 179.730 177.584 -0.005 0.000 1.157 384 A CA 0.770 52.829 52.037 0.035 0.000 0.780 384 A CB -0.573 18.491 19.000 0.107 0.000 0.828 384 A HN 0.642 nan 8.150 nan 0.000 0.476 385 M N -0.634 118.992 119.600 0.043 0.000 2.191 385 M HA 0.026 4.505 4.480 -0.002 0.000 0.262 385 M C 1.642 177.903 176.300 -0.064 0.000 1.083 385 M CA 1.252 56.576 55.300 0.040 0.000 1.154 385 M CB -0.118 32.576 32.600 0.157 0.000 1.344 385 M HN 0.259 nan 8.290 nan 0.000 0.431 386 I N 1.100 121.595 120.570 -0.125 0.000 2.121 386 I HA -0.340 3.828 4.170 -0.002 0.000 0.243 386 I C 2.320 178.318 176.117 -0.198 0.000 1.047 386 I CA 1.815 62.971 61.300 -0.242 0.000 1.308 386 I CB -1.458 36.402 38.000 -0.233 0.000 1.015 386 I HN 0.376 nan 8.210 nan 0.000 0.410 387 L N 0.559 121.629 121.223 -0.254 0.000 2.456 387 L HA -0.053 4.286 4.340 -0.002 0.000 0.224 387 L C 2.341 179.114 176.870 -0.161 0.000 1.148 387 L CA 1.337 56.031 54.840 -0.244 0.000 0.825 387 L CB -0.749 41.112 42.059 -0.329 0.000 0.937 387 L HN 0.261 nan 8.230 nan 0.000 0.450 388 G N 0.022 108.738 108.800 -0.140 0.000 2.484 388 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.218 388 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.218 388 G C 1.045 175.842 174.900 -0.172 0.000 1.130 388 G CA 0.796 45.809 45.100 -0.145 0.000 0.784 388 G HN 0.543 nan 8.290 nan 0.000 0.543 389 I N -2.821 117.668 120.570 -0.135 0.000 3.176 389 I HA 0.477 4.645 4.170 -0.002 0.000 0.339 389 I C 0.513 176.572 176.117 -0.097 0.000 1.505 389 I CA -0.383 60.848 61.300 -0.115 0.000 0.969 389 I CB 1.208 39.159 38.000 -0.081 0.000 1.636 389 I HN -0.204 nan 8.210 nan 0.000 0.523 390 D N 2.424 122.757 120.400 -0.112 0.000 2.137 390 D HA -0.008 4.630 4.640 -0.002 0.000 0.202 390 D C 2.337 178.555 176.300 -0.137 0.000 0.970 390 D CA 1.720 55.654 54.000 -0.110 0.000 0.837 390 D CB 0.413 41.141 40.800 -0.121 0.000 0.981 390 D HN 0.444 nan 8.370 nan 0.000 0.475 391 A N 0.497 123.240 122.820 -0.129 0.000 2.076 391 A HA -0.143 4.175 4.320 -0.002 0.000 0.220 391 A C 2.088 179.589 177.584 -0.137 0.000 1.160 391 A CA 0.847 52.804 52.037 -0.133 0.000 0.653 391 A CB -0.598 18.335 19.000 -0.111 0.000 0.801 391 A HN 0.293 nan 8.150 nan 0.000 0.455 392 I N -0.160 120.349 120.570 -0.102 0.000 2.163 392 I HA -0.196 3.972 4.170 -0.002 0.000 0.240 392 I C 2.382 178.523 176.117 0.041 0.000 1.081 392 I CA 1.244 62.516 61.300 -0.046 0.000 1.353 392 I CB -1.394 36.587 38.000 -0.031 0.000 1.054 392 I HN 0.313 nan 8.210 nan 0.000 0.407 393 L N 0.073 121.315 121.223 0.033 0.000 2.265 393 L HA -0.209 4.130 4.340 -0.002 0.000 0.215 393 L C 2.245 179.009 176.870 -0.177 0.000 1.117 393 L CA 1.041 55.899 54.840 0.030 0.000 0.782 393 L CB -0.645 41.444 42.059 0.050 0.000 0.914 393 L HN 0.288 nan 8.230 nan 0.000 0.441 394 D N 0.326 120.592 120.400 -0.223 0.000 2.091 394 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 394 D C 2.337 178.468 176.300 -0.281 0.000 0.980 394 D CA 1.147 54.978 54.000 -0.281 0.000 0.831 394 D CB 0.083 40.739 40.800 -0.240 0.000 0.987 394 D HN 0.242 nan 8.370 nan 0.000 0.460 395 M N 0.453 119.833 119.600 -0.366 0.000 2.151 395 M HA -0.185 4.293 4.480 -0.002 0.000 0.256 395 M C 2.367 178.343 176.300 -0.541 0.000 1.072 395 M CA 2.134 57.010 55.300 -0.707 0.000 1.090 395 M CB -0.977 30.836 32.600 -1.311 0.000 1.294 395 M HN 0.035 nan 8.290 nan 0.000 0.415 396 G N 0.394 109.024 108.800 -0.282 0.000 2.639 396 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.216 396 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.216 396 G C 1.387 176.195 174.900 -0.152 0.000 1.267 396 G CA 1.573 46.601 45.100 -0.119 0.000 0.801 396 G HN 0.539 nan 8.290 nan 0.000 0.592 397 R N -0.092 120.259 120.500 -0.249 0.000 2.159 397 R HA -0.191 4.148 4.340 -0.002 0.000 0.252 397 R C 2.413 178.662 176.300 -0.085 0.000 1.144 397 R CA 2.563 58.567 56.100 -0.161 0.000 0.961 397 R CB -1.221 28.945 30.300 -0.224 0.000 0.877 397 R HN 0.363 nan 8.270 nan 0.000 0.444 398 T N 1.556 116.051 114.554 -0.098 0.000 2.674 398 T HA -0.199 4.149 4.350 -0.002 0.000 0.265 398 T C 1.811 176.526 174.700 0.026 0.000 1.039 398 T CA 1.590 63.660 62.100 -0.049 0.000 1.150 398 T CB -0.311 68.515 68.868 -0.069 0.000 0.864 398 T HN 0.330 nan 8.240 nan 0.000 0.427 399 M N 1.146 120.799 119.600 0.089 0.000 2.106 399 M HA -0.135 4.343 4.480 -0.002 0.000 0.259 399 M C 2.057 178.436 176.300 0.132 0.000 1.068 399 M CA 1.662 57.061 55.300 0.164 0.000 1.100 399 M CB -0.388 32.410 32.600 0.331 0.000 1.351 399 M HN 0.116 nan 8.290 nan 0.000 0.404 400 V N 1.093 121.080 119.914 0.121 0.000 2.809 400 V HA -0.214 3.904 4.120 -0.002 0.000 0.256 400 V C 1.897 178.081 176.094 0.150 0.000 1.080 400 V CA 1.354 63.752 62.300 0.164 0.000 1.102 400 V CB -1.067 30.841 31.823 0.142 0.000 0.705 400 V HN 0.514 nan 8.190 nan 0.000 0.475 401 N N 0.190 118.938 118.700 0.079 0.000 2.216 401 N HA -0.089 4.650 4.740 -0.002 0.000 0.183 401 N C 1.789 177.324 175.510 0.042 0.000 1.017 401 N CA 1.146 54.225 53.050 0.048 0.000 0.861 401 N CB -0.183 38.303 38.487 -0.001 0.000 0.986 401 N HN 0.348 nan 8.380 nan 0.000 0.428 402 V N 1.033 120.974 119.914 0.046 0.000 2.323 402 V HA -0.151 3.967 4.120 -0.002 0.000 0.244 402 V C 2.234 178.356 176.094 0.047 0.000 1.041 402 V CA 1.584 63.909 62.300 0.041 0.000 1.025 402 V CB -0.866 30.985 31.823 0.045 0.000 0.656 402 V HN 0.288 nan 8.190 nan 0.000 0.451 403 T N 0.568 115.150 114.554 0.046 0.000 2.624 403 T HA -0.220 4.128 4.350 -0.002 0.000 0.268 403 T C 1.895 176.492 174.700 -0.173 0.000 1.041 403 T CA 1.873 63.970 62.100 -0.005 0.000 1.159 403 T CB -0.867 68.015 68.868 0.024 0.000 0.863 403 T HN 0.634 nan 8.240 nan 0.000 0.434 404 G N 1.600 110.284 108.800 -0.194 0.000 2.517 404 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.222 404 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.222 404 G C 1.241 176.297 174.900 0.259 0.000 1.109 404 G CA 1.333 46.423 45.100 -0.016 0.000 0.746 404 G HN 0.451 nan 8.290 nan 0.000 0.576 405 D N 0.367 120.880 120.400 0.189 0.000 2.103 405 D HA -0.025 4.613 4.640 -0.002 0.000 0.199 405 D C 2.694 179.109 176.300 0.191 0.000 0.978 405 D CA 0.335 54.500 54.000 0.276 0.000 0.829 405 D CB -0.361 40.527 40.800 0.146 0.000 0.981 405 D HN 0.298 nan 8.370 nan 0.000 0.464 406 L N 0.764 122.070 121.223 0.137 0.000 2.017 406 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 406 L C 2.501 179.553 176.870 0.304 0.000 1.073 406 L CA 1.213 56.151 54.840 0.162 0.000 0.745 406 L CB -0.851 41.252 42.059 0.074 0.000 0.894 406 L HN 0.055 nan 8.230 nan 0.000 0.432 407 T N -0.031 114.690 114.554 0.279 0.000 2.570 407 T HA -0.226 4.123 4.350 -0.002 0.000 0.266 407 T C 1.762 176.326 174.700 -0.227 0.000 1.071 407 T CA 1.812 63.860 62.100 -0.086 0.000 1.172 407 T CB -0.806 67.866 68.868 -0.326 0.000 0.864 407 T HN 0.577 nan 8.240 nan 0.000 0.421 408 G N 0.644 109.192 108.800 -0.419 0.000 2.440 408 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 408 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 408 G C 1.734 176.246 174.900 -0.648 0.000 1.154 408 G CA 1.631 45.921 45.100 -1.348 0.000 0.767 408 G HN 0.487 nan 8.290 nan 0.000 0.552 409 T N 1.742 116.154 114.554 -0.236 0.000 2.622 409 T HA -0.041 4.307 4.350 -0.002 0.000 0.266 409 T C 2.847 177.504 174.700 -0.071 0.000 1.047 409 T CA 1.884 63.932 62.100 -0.086 0.000 1.159 409 T CB -0.617 68.284 68.868 0.056 0.000 0.863 409 T HN 0.397 nan 8.240 nan 0.000 0.422 410 A N 1.195 124.014 122.820 -0.002 0.000 1.884 410 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 410 A C 2.330 179.890 177.584 -0.041 0.000 1.197 410 A CA 1.786 53.852 52.037 0.048 0.000 0.637 410 A CB -1.093 18.058 19.000 0.253 0.000 0.827 410 A HN 0.522 nan 8.150 nan 0.000 0.450 411 I N -0.594 119.876 120.570 -0.167 0.000 2.118 411 I HA -0.277 3.892 4.170 -0.002 0.000 0.241 411 I C 2.355 178.353 176.117 -0.199 0.000 1.070 411 I CA 1.736 62.879 61.300 -0.262 0.000 1.327 411 I CB -0.257 37.424 38.000 -0.531 0.000 1.034 411 I HN 0.200 nan 8.210 nan 0.000 0.405 412 V N 0.640 120.411 119.914 -0.238 0.000 2.548 412 V HA -0.207 3.912 4.120 -0.002 0.000 0.249 412 V C 2.574 178.639 176.094 -0.047 0.000 1.055 412 V CA 1.563 63.779 62.300 -0.139 0.000 1.065 412 V CB -0.845 30.878 31.823 -0.167 0.000 0.681 412 V HN 0.494 nan 8.190 nan 0.000 0.462 413 A N 0.013 122.814 122.820 -0.032 0.000 1.908 413 A HA -0.286 4.032 4.320 -0.002 0.000 0.218 413 A C 2.339 179.936 177.584 0.023 0.000 1.181 413 A CA 2.292 54.337 52.037 0.014 0.000 0.627 413 A CB -0.436 18.588 19.000 0.040 0.000 0.818 413 A HN 0.515 nan 8.150 nan 0.000 0.445 414 K N -0.914 119.503 120.400 0.029 0.000 2.155 414 K HA -0.083 4.235 4.320 -0.002 0.000 0.203 414 K C 1.876 178.518 176.600 0.069 0.000 1.052 414 K CA 1.530 57.849 56.287 0.053 0.000 0.948 414 K CB -0.177 32.371 32.500 0.079 0.000 0.728 414 K HN 0.511 nan 8.250 nan 0.000 0.448 415 T N 0.327 114.930 114.554 0.081 0.000 2.777 415 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 415 T C 0.888 175.614 174.700 0.044 0.000 1.040 415 T CA 1.009 63.164 62.100 0.091 0.000 1.141 415 T CB -0.103 68.828 68.868 0.105 0.000 0.868 415 T HN 0.265 nan 8.240 nan 0.000 0.444 416 E N 0.000 120.215 120.200 0.025 0.000 2.725 416 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 416 E CA 0.000 56.406 56.400 0.011 0.000 0.976 416 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440