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 1twc_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 4 E N 1.008 121.210 120.200 0.002 0.000 1.767 4 E HA -0.177 4.173 4.350 0.000 0.000 0.366 4 E C 0.440 177.042 176.600 0.004 0.000 0.645 4 E CA 2.344 58.746 56.400 0.004 0.000 1.357 4 E CB 0.008 29.710 29.700 0.003 0.000 0.449 4 E HN 0.716 nan 8.360 nan 0.000 0.392 5 G N 3.470 112.274 108.800 0.007 0.000 2.352 5 G HA2 -0.128 3.833 3.960 0.000 0.000 0.324 5 G HA3 -0.128 3.833 3.960 0.000 0.000 0.324 5 G C -2.858 172.050 174.900 0.014 0.000 1.249 5 G CA -0.529 44.577 45.100 0.009 0.000 1.053 5 G HN 0.453 nan 8.290 nan 0.000 0.492 6 P HA 0.330 nan 4.420 nan 0.000 0.270 6 P C -0.463 176.850 177.300 0.022 0.000 1.242 6 P CA 0.075 63.192 63.100 0.028 0.000 0.768 6 P CB 0.876 32.594 31.700 0.029 0.000 0.820 7 Q N 1.962 121.779 119.800 0.028 0.000 2.259 7 Q HA 0.395 4.735 4.340 0.000 0.000 0.249 7 Q C 0.097 176.120 176.000 0.039 0.000 0.914 7 Q CA -0.439 55.380 55.803 0.026 0.000 0.904 7 Q CB 1.404 30.157 28.738 0.025 0.000 1.213 7 Q HN 0.182 nan 8.270 nan 0.000 0.428 8 V N 1.562 121.490 119.914 0.024 0.000 3.158 8 V HA 0.588 4.708 4.120 0.000 0.000 0.315 8 V C 0.016 176.139 176.094 0.049 0.000 1.148 8 V CA -0.757 61.558 62.300 0.025 0.000 1.042 8 V CB 2.198 33.983 31.823 -0.063 0.000 1.101 8 V HN 0.818 nan 8.190 nan 0.000 0.448 9 K N 1.471 121.919 120.400 0.081 0.000 3.564 9 K HA 0.275 4.596 4.320 0.000 0.000 0.154 9 K C -0.663 176.040 176.600 0.171 0.000 1.056 9 K CA -0.349 56.009 56.287 0.119 0.000 0.786 9 K CB 0.062 32.643 32.500 0.135 0.000 0.802 9 K HN 0.633 nan 8.250 nan 0.000 0.451 10 I N 1.407 122.059 120.570 0.136 0.000 3.075 10 I HA -0.259 3.912 4.170 0.000 0.000 0.320 10 I C 1.022 177.241 176.117 0.170 0.000 1.211 10 I CA 0.893 62.294 61.300 0.169 0.000 1.463 10 I CB 0.238 38.297 38.000 0.098 0.000 1.308 10 I HN 0.376 nan 8.210 nan 0.000 0.553 11 R N 2.652 123.269 120.500 0.195 0.000 2.517 11 R HA 0.343 4.683 4.340 0.000 0.000 0.265 11 R C -0.127 176.262 176.300 0.148 0.000 0.921 11 R CA -0.012 56.199 56.100 0.185 0.000 1.054 11 R CB 0.794 31.238 30.300 0.240 0.000 1.340 11 R HN 0.665 nan 8.270 nan 0.000 0.551 12 E N -0.741 119.543 120.200 0.140 0.000 2.416 12 E HA 0.729 5.079 4.350 0.000 0.000 0.280 12 E C -1.886 174.778 176.600 0.107 0.000 1.055 12 E CA -0.819 55.647 56.400 0.109 0.000 0.825 12 E CB 2.384 32.144 29.700 0.101 0.000 1.312 12 E HN 0.084 nan 8.360 nan 0.000 0.452 13 A N 0.917 123.786 122.820 0.082 0.000 2.605 13 A HA 0.770 5.090 4.320 0.000 0.000 0.294 13 A C -1.321 176.298 177.584 0.059 0.000 1.062 13 A CA 0.048 52.130 52.037 0.075 0.000 0.682 13 A CB 1.739 20.779 19.000 0.066 0.000 1.278 13 A HN 0.574 nan 8.150 nan 0.000 0.410 14 S N 0.105 115.838 115.700 0.055 0.000 2.636 14 S HA 0.487 4.957 4.470 0.000 0.000 0.266 14 S C -0.239 174.386 174.600 0.043 0.000 1.147 14 S CA -0.289 57.938 58.200 0.045 0.000 0.815 14 S CB 0.870 64.098 63.200 0.046 0.000 1.119 14 S HN 0.626 nan 8.310 nan 0.000 0.470 15 K N 0.315 120.737 120.400 0.036 0.000 2.366 15 K HA 0.109 4.429 4.320 0.000 0.000 0.198 15 K C 0.088 176.711 176.600 0.038 0.000 1.044 15 K CA 1.065 57.372 56.287 0.032 0.000 0.973 15 K CB -0.291 32.225 32.500 0.026 0.000 0.767 15 K HN 0.556 nan 8.250 nan 0.000 0.475 16 D N -0.489 119.936 120.400 0.042 0.000 2.455 16 D HA 0.118 4.759 4.640 0.000 0.000 0.228 16 D C 0.129 176.462 176.300 0.054 0.000 1.070 16 D CA 0.287 54.313 54.000 0.043 0.000 0.881 16 D CB 0.587 41.409 40.800 0.036 0.000 1.087 16 D HN 0.053 nan 8.370 nan 0.000 0.498 17 N N -0.601 118.137 118.700 0.063 0.000 2.732 17 N HA 0.483 5.223 4.740 0.000 0.000 0.259 17 N C -1.581 173.990 175.510 0.101 0.000 1.402 17 N CA -0.456 52.642 53.050 0.081 0.000 0.829 17 N CB 3.329 41.856 38.487 0.068 0.000 1.495 17 N HN -0.343 nan 8.380 nan 0.000 0.511 18 V N 1.046 121.047 119.914 0.144 0.000 2.671 18 V HA 0.146 4.266 4.120 0.000 0.000 0.292 18 V C -1.178 175.073 176.094 0.261 0.000 1.115 18 V CA -0.777 61.641 62.300 0.196 0.000 0.918 18 V CB 1.895 33.879 31.823 0.268 0.000 1.036 18 V HN 0.618 nan 8.190 nan 0.000 0.445 19 D N 4.756 125.287 120.400 0.217 0.000 2.198 19 D HA 0.639 5.279 4.640 0.000 0.000 0.245 19 D C -0.559 175.940 176.300 0.332 0.000 1.079 19 D CA 0.003 54.110 54.000 0.180 0.000 0.854 19 D CB 1.421 42.280 40.800 0.099 0.000 1.148 19 D HN 0.338 nan 8.370 nan 0.000 0.456 20 F N 1.077 121.061 119.950 0.056 0.000 2.824 20 F HA 0.683 5.210 4.527 0.000 0.000 0.330 20 F C -1.077 174.751 175.800 0.047 0.000 1.175 20 F CA -1.213 56.822 58.000 0.058 0.000 0.974 20 F CB 1.151 40.177 39.000 0.042 0.000 1.430 20 F HN 0.069 nan 8.300 nan 0.000 0.507 21 I N 2.352 123.159 120.570 0.395 0.000 2.512 21 I HA 0.350 4.520 4.170 0.000 0.000 0.287 21 I C -1.088 175.167 176.117 0.231 0.000 1.069 21 I CA -0.500 60.874 61.300 0.124 0.000 1.056 21 I CB 2.001 40.055 38.000 0.090 0.000 1.229 21 I HN 0.440 nan 8.210 nan 0.000 0.429 22 L N 5.408 126.742 121.223 0.186 0.000 2.379 22 L HA 0.702 5.042 4.340 0.000 0.000 0.269 22 L C -0.239 176.679 176.870 0.080 0.000 1.084 22 L CA -0.288 54.666 54.840 0.189 0.000 0.802 22 L CB 1.522 43.725 42.059 0.240 0.000 1.175 22 L HN 0.647 nan 8.230 nan 0.000 0.448 23 S N 0.448 116.186 115.700 0.063 0.000 2.556 23 S HA 0.221 4.691 4.470 0.000 0.000 0.280 23 S C -0.512 174.103 174.600 0.024 0.000 1.141 23 S CA -1.008 57.186 58.200 -0.009 0.000 0.883 23 S CB 1.342 64.540 63.200 -0.003 0.000 1.103 23 S HN 0.706 nan 8.310 nan 0.000 0.453 24 N N 0.006 118.707 118.700 0.002 0.000 2.688 24 N HA -0.167 4.573 4.740 0.000 0.000 0.258 24 N C -0.522 175.018 175.510 0.050 0.000 1.016 24 N CA 1.087 54.149 53.050 0.019 0.000 0.747 24 N CB -1.285 37.211 38.487 0.015 0.000 0.895 24 N HN 1.010 nan 8.380 nan 0.000 0.543 25 V N -2.396 117.575 119.914 0.094 0.000 3.147 25 V HA 0.569 4.689 4.120 0.000 0.000 0.306 25 V C -0.151 176.039 176.094 0.159 0.000 1.209 25 V CA -1.285 61.083 62.300 0.114 0.000 1.023 25 V CB 2.041 33.934 31.823 0.118 0.000 1.059 25 V HN 0.174 nan 8.190 nan 0.000 0.435 26 D N 1.254 121.713 120.400 0.097 0.000 2.399 26 D HA 0.300 4.940 4.640 0.000 0.000 0.241 26 D C 0.955 177.289 176.300 0.058 0.000 1.133 26 D CA -0.517 53.541 54.000 0.096 0.000 0.890 26 D CB 0.926 41.752 40.800 0.044 0.000 1.201 26 D HN 0.531 nan 8.370 nan 0.000 0.432 27 L N 2.414 123.714 121.223 0.128 0.000 2.010 27 L HA -0.322 4.018 4.340 0.000 0.000 0.219 27 L C 2.117 178.925 176.870 -0.104 0.000 1.077 27 L CA 2.499 57.305 54.840 -0.057 0.000 0.773 27 L CB -0.916 41.169 42.059 0.043 0.000 0.892 27 L HN 0.621 nan 8.230 nan 0.000 0.436 28 A N -0.937 121.865 122.820 -0.030 0.000 1.917 28 A HA -0.316 4.004 4.320 0.000 0.000 0.219 28 A C 2.393 179.947 177.584 -0.050 0.000 1.182 28 A CA 2.509 54.526 52.037 -0.035 0.000 0.633 28 A CB -0.767 18.224 19.000 -0.014 0.000 0.819 28 A HN 0.697 nan 8.150 nan 0.000 0.448 29 M N -0.420 119.149 119.600 -0.051 0.000 2.156 29 M HA 0.035 4.515 4.480 0.000 0.000 0.264 29 M C 2.156 178.415 176.300 -0.069 0.000 1.067 29 M CA 1.784 57.060 55.300 -0.040 0.000 1.131 29 M CB -0.246 32.342 32.600 -0.019 0.000 1.368 29 M HN 0.311 nan 8.290 nan 0.000 0.416 30 A N 0.774 123.488 122.820 -0.177 0.000 1.908 30 A HA -0.230 4.090 4.320 0.000 0.000 0.218 30 A C 1.904 179.487 177.584 -0.001 0.000 1.181 30 A CA 2.302 54.200 52.037 -0.231 0.000 0.627 30 A CB -1.300 17.205 19.000 -0.825 0.000 0.818 30 A HN 0.745 nan 8.150 nan 0.000 0.445 31 N N -0.388 118.300 118.700 -0.019 0.000 2.171 31 N HA -0.095 4.645 4.740 0.000 0.000 0.184 31 N C 1.786 177.267 175.510 -0.049 0.000 1.021 31 N CA 1.668 54.685 53.050 -0.055 0.000 0.854 31 N CB -0.260 38.145 38.487 -0.136 0.000 0.994 31 N HN 0.264 nan 8.380 nan 0.000 0.426 32 S N -0.182 115.496 115.700 -0.037 0.000 2.420 32 S HA -0.127 4.343 4.470 0.000 0.000 0.237 32 S C 1.642 176.244 174.600 0.004 0.000 1.023 32 S CA 1.187 59.375 58.200 -0.020 0.000 0.991 32 S CB -0.368 62.823 63.200 -0.015 0.000 0.792 32 S HN 0.499 nan 8.310 nan 0.000 0.488 33 L N 1.459 122.697 121.223 0.025 0.000 2.127 33 L HA 0.227 4.567 4.340 0.000 0.000 0.203 33 L C 2.109 179.021 176.870 0.070 0.000 1.080 33 L CA 1.433 56.304 54.840 0.050 0.000 0.768 33 L CB -0.678 41.420 42.059 0.066 0.000 0.924 33 L HN 0.036 nan 8.230 nan 0.000 0.444 34 R N 0.012 120.563 120.500 0.085 0.000 2.134 34 R HA -0.250 4.090 4.340 0.000 0.000 0.248 34 R C 2.425 178.737 176.300 0.020 0.000 1.143 34 R CA 2.491 58.632 56.100 0.069 0.000 0.957 34 R CB -0.227 30.086 30.300 0.022 0.000 0.867 34 R HN 0.439 nan 8.270 nan 0.000 0.441 35 R N -0.638 119.857 120.500 -0.008 0.000 2.090 35 R HA -0.039 4.302 4.340 0.000 0.000 0.228 35 R C 2.299 178.605 176.300 0.009 0.000 1.110 35 R CA 1.210 57.301 56.100 -0.014 0.000 0.973 35 R CB -0.102 30.181 30.300 -0.028 0.000 0.869 35 R HN 0.114 nan 8.270 nan 0.000 0.440 36 V N 1.296 121.221 119.914 0.019 0.000 2.427 36 V HA -0.232 3.888 4.120 0.000 0.000 0.248 36 V C 2.284 178.403 176.094 0.041 0.000 1.051 36 V CA 1.649 63.965 62.300 0.027 0.000 1.048 36 V CB -0.331 31.509 31.823 0.028 0.000 0.666 36 V HN 0.313 nan 8.190 nan 0.000 0.456 37 M N -0.826 118.805 119.600 0.053 0.000 2.086 37 M HA -0.165 4.315 4.480 0.000 0.000 0.261 37 M C 2.243 178.578 176.300 0.059 0.000 1.067 37 M CA 2.064 57.403 55.300 0.065 0.000 1.116 37 M CB -0.558 32.093 32.600 0.086 0.000 1.348 37 M HN 0.239 nan 8.290 nan 0.000 0.407 38 I N 0.187 120.786 120.570 0.048 0.000 2.151 38 I HA -0.301 3.869 4.170 0.000 0.000 0.243 38 I C 2.486 178.632 176.117 0.048 0.000 1.080 38 I CA 1.724 63.049 61.300 0.042 0.000 1.339 38 I CB -0.291 37.723 38.000 0.023 0.000 1.039 38 I HN 0.294 nan 8.210 nan 0.000 0.409 39 A N -0.970 121.875 122.820 0.040 0.000 2.055 39 A HA 0.113 4.433 4.320 0.000 0.000 0.205 39 A C 1.645 179.259 177.584 0.050 0.000 1.235 39 A CA 0.252 52.315 52.037 0.043 0.000 0.822 39 A CB 0.084 19.099 19.000 0.026 0.000 0.903 39 A HN 0.369 nan 8.150 nan 0.000 0.473 40 E N -0.465 119.760 120.200 0.043 0.000 2.734 40 E HA 0.319 4.669 4.350 0.000 0.000 0.211 40 E C -0.963 175.664 176.600 0.046 0.000 0.991 40 E CA -0.223 56.200 56.400 0.039 0.000 1.065 40 E CB 0.651 30.365 29.700 0.022 0.000 1.047 40 E HN 0.492 nan 8.360 nan 0.000 0.470 41 I N 2.802 123.405 120.570 0.055 0.000 2.371 41 I HA 0.185 4.355 4.170 0.000 0.000 0.290 41 I C -2.272 173.880 176.117 0.059 0.000 1.028 41 I CA -2.177 59.155 61.300 0.053 0.000 1.345 41 I CB 0.874 38.908 38.000 0.056 0.000 1.407 41 I HN -0.224 nan 8.210 nan 0.000 0.501 42 P HA 0.266 nan 4.420 nan 0.000 0.272 42 P C -0.568 176.750 177.300 0.029 0.000 1.230 42 P CA -0.106 62.999 63.100 0.009 0.000 0.788 42 P CB 0.915 32.590 31.700 -0.043 0.000 0.949 43 T N 0.713 115.301 114.554 0.057 0.000 2.749 43 T HA 0.483 4.833 4.350 0.000 0.000 0.310 43 T C -1.832 173.016 174.700 0.247 0.000 1.496 43 T CA -0.416 61.772 62.100 0.146 0.000 1.006 43 T CB 0.541 69.536 68.868 0.212 0.000 1.457 43 T HN 0.167 nan 8.240 nan 0.000 0.497 44 L N 1.852 123.206 121.223 0.218 0.000 2.346 44 L HA 0.954 5.294 4.340 0.000 0.000 0.276 44 L C -0.945 176.036 176.870 0.185 0.000 1.006 44 L CA -0.100 54.872 54.840 0.220 0.000 0.817 44 L CB 1.310 43.417 42.059 0.080 0.000 1.272 44 L HN 0.868 nan 8.230 nan 0.000 0.421 45 A N 4.338 127.271 122.820 0.189 0.000 2.589 45 A HA 0.621 4.941 4.320 0.000 0.000 0.296 45 A C -1.343 176.162 177.584 -0.132 0.000 1.062 45 A CA -0.612 51.348 52.037 -0.129 0.000 0.686 45 A CB 0.718 19.324 19.000 -0.657 0.000 1.282 45 A HN 0.530 nan 8.150 nan 0.000 0.404 46 I N 1.478 121.942 120.570 -0.177 0.000 2.683 46 I HA 0.160 4.331 4.170 0.000 0.000 0.286 46 I C 0.684 176.683 176.117 -0.196 0.000 1.175 46 I CA 1.177 62.394 61.300 -0.139 0.000 1.429 46 I CB 0.618 38.542 38.000 -0.127 0.000 1.371 46 I HN 0.707 nan 8.210 nan 0.000 0.569 47 D N 2.922 123.262 120.400 -0.100 0.000 2.602 47 D HA 0.195 4.835 4.640 0.000 0.000 0.265 47 D C -0.597 175.682 176.300 -0.033 0.000 1.454 47 D CA 0.028 53.985 54.000 -0.073 0.000 0.795 47 D CB 0.505 41.372 40.800 0.111 0.000 1.140 47 D HN 0.343 nan 8.370 nan 0.000 0.486 48 S N -0.366 115.300 115.700 -0.057 0.000 2.548 48 S HA 0.617 5.087 4.470 0.000 0.000 0.278 48 S C -1.949 172.619 174.600 -0.055 0.000 1.150 48 S CA -0.509 57.661 58.200 -0.049 0.000 0.907 48 S CB 1.232 64.396 63.200 -0.061 0.000 1.108 48 S HN -0.105 nan 8.310 nan 0.000 0.459 49 V N 3.790 123.683 119.914 -0.035 0.000 2.733 49 V HA 0.593 4.713 4.120 0.000 0.000 0.306 49 V C -1.237 174.851 176.094 -0.010 0.000 1.084 49 V CA -0.682 61.602 62.300 -0.027 0.000 0.905 49 V CB 2.068 33.878 31.823 -0.021 0.000 1.010 49 V HN 0.895 nan 8.190 nan 0.000 0.424 50 E N 2.887 123.085 120.200 -0.004 0.000 2.210 50 E HA 0.643 4.993 4.350 0.000 0.000 0.266 50 E C -1.109 175.498 176.600 0.012 0.000 0.883 50 E CA -0.497 55.908 56.400 0.008 0.000 0.761 50 E CB 2.490 32.197 29.700 0.013 0.000 1.156 50 E HN 0.370 nan 8.360 nan 0.000 0.412 51 V N 3.511 123.434 119.914 0.015 0.000 2.313 51 V HA 0.109 4.229 4.120 0.000 0.000 0.278 51 V C 1.045 177.151 176.094 0.019 0.000 1.017 51 V CA -0.268 62.042 62.300 0.017 0.000 0.823 51 V CB 1.292 33.125 31.823 0.017 0.000 1.010 51 V HN 0.831 nan 8.190 nan 0.000 0.443 52 E N 3.671 123.884 120.200 0.022 0.000 2.076 52 E HA -0.023 4.327 4.350 0.000 0.000 0.190 52 E C 0.243 176.859 176.600 0.025 0.000 0.979 52 E CA 0.976 57.391 56.400 0.024 0.000 0.807 52 E CB 0.433 30.149 29.700 0.027 0.000 0.761 52 E HN 0.644 nan 8.360 nan 0.000 0.454 53 T N 0.130 114.700 114.554 0.028 0.000 2.933 53 T HA 0.358 4.708 4.350 0.000 0.000 0.305 53 T C -1.495 173.217 174.700 0.020 0.000 1.092 53 T CA -0.833 61.284 62.100 0.029 0.000 1.008 53 T CB 1.574 70.469 68.868 0.045 0.000 1.102 53 T HN 0.067 nan 8.240 nan 0.000 0.469 54 N N 0.859 119.565 118.700 0.009 0.000 2.812 54 N HA 0.252 4.993 4.740 0.000 0.000 0.262 54 N C -0.398 175.099 175.510 -0.021 0.000 1.241 54 N CA -0.377 52.669 53.050 -0.007 0.000 0.854 54 N CB 1.271 39.755 38.487 -0.004 0.000 1.506 54 N HN 0.453 nan 8.380 nan 0.000 0.576 55 T N 0.582 115.114 114.554 -0.037 0.000 3.085 55 T HA 0.160 4.510 4.350 0.000 0.000 0.264 55 T C 0.639 175.294 174.700 -0.076 0.000 1.019 55 T CA 0.118 62.188 62.100 -0.051 0.000 0.910 55 T CB 0.052 68.880 68.868 -0.066 0.000 1.059 55 T HN 0.423 nan 8.240 nan 0.000 0.542 56 T N 1.145 115.654 114.554 -0.076 0.000 2.716 56 T HA 0.055 4.405 4.350 0.000 0.000 0.335 56 T C 1.366 176.008 174.700 -0.097 0.000 1.081 56 T CA 0.172 62.218 62.100 -0.089 0.000 1.073 56 T CB 0.746 69.570 68.868 -0.073 0.000 0.993 56 T HN -0.071 nan 8.240 nan 0.000 0.547 57 V N 2.345 122.190 119.914 -0.115 0.000 3.649 57 V HA 0.276 4.396 4.120 0.000 0.000 0.275 57 V C 0.385 176.368 176.094 -0.186 0.000 1.281 57 V CA 0.573 62.797 62.300 -0.128 0.000 1.143 57 V CB -0.474 31.276 31.823 -0.121 0.000 0.892 57 V HN 0.466 nan 8.190 nan 0.000 0.441 58 L N 0.469 121.562 121.223 -0.216 0.000 2.360 58 L HA 0.685 5.025 4.340 0.000 0.000 0.271 58 L C 0.515 177.292 176.870 -0.155 0.000 1.057 58 L CA -0.375 54.273 54.840 -0.321 0.000 0.803 58 L CB 1.262 43.121 42.059 -0.332 0.000 1.207 58 L HN 0.126 nan 8.230 nan 0.000 0.445 59 A N 0.862 123.610 122.820 -0.119 0.000 2.313 59 A HA 0.181 4.501 4.320 0.000 0.000 0.261 59 A C 0.604 178.235 177.584 0.078 0.000 1.090 59 A CA -0.445 51.592 52.037 -0.001 0.000 0.807 59 A CB 0.267 19.287 19.000 0.033 0.000 1.055 59 A HN 0.850 nan 8.150 nan 0.000 0.492 60 D N 0.546 120.982 120.400 0.060 0.000 2.097 60 D HA -0.173 4.467 4.640 0.000 0.000 0.195 60 D C 1.822 178.177 176.300 0.092 0.000 0.989 60 D CA 1.748 55.788 54.000 0.066 0.000 0.827 60 D CB -0.230 40.594 40.800 0.040 0.000 0.966 60 D HN 0.821 nan 8.370 nan 0.000 0.456 61 E N 0.711 120.966 120.200 0.091 0.000 2.204 61 E HA -0.186 4.164 4.350 0.000 0.000 0.194 61 E C 2.170 178.850 176.600 0.132 0.000 0.989 61 E CA 0.460 56.909 56.400 0.082 0.000 0.824 61 E CB -0.863 28.864 29.700 0.044 0.000 0.756 61 E HN 0.384 nan 8.360 nan 0.000 0.477 62 F N 1.620 121.583 119.950 0.021 0.000 2.084 62 F HA -0.106 4.421 4.527 0.000 0.000 0.296 62 F C 2.360 178.196 175.800 0.061 0.000 1.111 62 F CA 1.345 59.372 58.000 0.045 0.000 1.224 62 F CB -0.089 38.923 39.000 0.019 0.000 0.991 62 F HN -0.144 nan 8.300 nan 0.000 0.471 63 I N 0.710 121.495 120.570 0.360 0.000 2.118 63 I HA -0.385 3.785 4.170 0.000 0.000 0.241 63 I C 2.726 178.892 176.117 0.082 0.000 1.070 63 I CA 1.484 62.907 61.300 0.204 0.000 1.327 63 I CB -0.890 37.180 38.000 0.116 0.000 1.034 63 I HN 0.287 nan 8.210 nan 0.000 0.405 64 A N -0.486 122.376 122.820 0.071 0.000 1.940 64 A HA -0.314 4.006 4.320 0.000 0.000 0.219 64 A C 2.315 179.906 177.584 0.011 0.000 1.176 64 A CA 2.077 54.129 52.037 0.026 0.000 0.631 64 A CB -1.165 17.852 19.000 0.028 0.000 0.814 64 A HN 0.632 nan 8.150 nan 0.000 0.446 65 H N -0.594 118.423 119.070 -0.088 0.000 2.326 65 H HA -0.045 4.512 4.556 0.000 0.000 0.301 65 H C 2.352 177.598 175.328 -0.138 0.000 1.081 65 H CA 1.408 57.380 56.048 -0.126 0.000 1.334 65 H CB -0.016 29.649 29.762 -0.162 0.000 1.385 65 H HN 0.453 nan 8.280 nan 0.000 0.504 66 R N 0.195 120.553 120.500 -0.237 0.000 2.105 66 R HA -0.127 4.213 4.340 0.000 0.000 0.239 66 R C 2.750 178.934 176.300 -0.194 0.000 1.135 66 R CA 1.317 57.251 56.100 -0.276 0.000 0.967 66 R CB -0.187 30.034 30.300 -0.132 0.000 0.861 66 R HN 0.324 nan 8.270 nan 0.000 0.442 67 L N -0.481 120.668 121.223 -0.123 0.000 2.012 67 L HA -0.136 4.205 4.340 0.000 0.000 0.210 67 L C 2.547 179.319 176.870 -0.164 0.000 1.073 67 L CA 1.560 56.334 54.840 -0.110 0.000 0.748 67 L CB -0.734 41.282 42.059 -0.072 0.000 0.891 67 L HN 0.369 nan 8.230 nan 0.000 0.431 68 G N -0.439 108.231 108.800 -0.218 0.000 2.498 68 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 68 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 68 G C 1.482 176.192 174.900 -0.317 0.000 1.119 68 G CA 0.319 45.232 45.100 -0.312 0.000 0.766 68 G HN 0.298 nan 8.290 nan 0.000 0.552 69 L N 0.764 121.816 121.223 -0.286 0.000 2.591 69 L HA 0.229 4.569 4.340 0.000 0.000 0.228 69 L C 0.150 176.925 176.870 -0.159 0.000 1.133 69 L CA -0.467 54.233 54.840 -0.234 0.000 0.880 69 L CB -0.028 41.868 42.059 -0.273 0.000 1.033 69 L HN 0.032 nan 8.230 nan 0.000 0.450 70 I N 2.141 122.629 120.570 -0.137 0.000 2.452 70 I HA 0.157 4.327 4.170 0.000 0.000 0.287 70 I C -1.953 174.123 176.117 -0.068 0.000 1.079 70 I CA -3.096 58.159 61.300 -0.076 0.000 1.387 70 I CB -0.143 37.824 38.000 -0.055 0.000 1.404 70 I HN -0.152 nan 8.210 nan 0.000 0.522 71 P HA 0.375 nan 4.420 nan 0.000 0.276 71 P C -0.817 176.482 177.300 -0.003 0.000 1.230 71 P CA -0.272 62.814 63.100 -0.023 0.000 0.776 71 P CB 1.076 32.774 31.700 -0.003 0.000 0.888 72 L N 1.653 122.878 121.223 0.004 0.000 2.408 72 L HA 0.351 4.692 4.340 0.000 0.000 0.268 72 L C 0.353 177.238 176.870 0.025 0.000 0.986 72 L CA -1.309 53.537 54.840 0.010 0.000 0.820 72 L CB 2.283 44.337 42.059 -0.008 0.000 1.303 72 L HN 0.303 nan 8.230 nan 0.000 0.411 73 Q N 1.011 120.833 119.800 0.036 0.000 2.333 73 Q HA 0.027 4.367 4.340 0.000 0.000 0.299 73 Q C -0.111 175.904 176.000 0.025 0.000 1.067 73 Q CA 0.871 56.703 55.803 0.048 0.000 0.943 73 Q CB 0.752 29.547 28.738 0.095 0.000 1.233 73 Q HN 0.613 nan 8.270 nan 0.000 0.401 74 S N 2.940 118.660 115.700 0.032 0.000 3.088 74 S HA 0.054 4.524 4.470 0.000 0.000 0.249 74 S C 0.381 174.993 174.600 0.019 0.000 0.877 74 S CA 0.008 58.222 58.200 0.024 0.000 1.184 74 S CB -0.066 63.159 63.200 0.041 0.000 1.170 74 S HN 0.789 nan 8.310 nan 0.000 0.603 75 M N 2.209 121.823 119.600 0.024 0.000 2.086 75 M HA 0.024 4.504 4.480 0.000 0.000 0.261 75 M C 0.010 176.315 176.300 0.009 0.000 1.067 75 M CA 1.969 57.282 55.300 0.021 0.000 1.116 75 M CB -0.127 32.491 32.600 0.031 0.000 1.348 75 M HN -0.105 nan 8.290 nan 0.000 0.407 76 D N 0.406 120.809 120.400 0.005 0.000 2.881 76 D HA 0.097 4.737 4.640 0.000 0.000 0.240 76 D C 0.871 177.156 176.300 -0.025 0.000 1.249 76 D CA 0.122 54.118 54.000 -0.007 0.000 0.839 76 D CB -0.122 40.677 40.800 -0.002 0.000 1.042 76 D HN 0.314 nan 8.370 nan 0.000 0.475 77 I N 0.267 120.817 120.570 -0.033 0.000 3.603 77 I HA 0.011 4.181 4.170 0.000 0.000 0.297 77 I C 1.429 177.493 176.117 -0.089 0.000 1.269 77 I CA 0.461 61.724 61.300 -0.061 0.000 1.361 77 I CB 0.006 37.973 38.000 -0.056 0.000 1.063 77 I HN -0.108 nan 8.210 nan 0.000 0.448 78 E N -0.023 120.140 120.200 -0.062 0.000 2.463 78 E HA -0.177 4.173 4.350 0.000 0.000 0.201 78 E C 1.208 177.770 176.600 -0.062 0.000 1.045 78 E CA 0.672 57.032 56.400 -0.067 0.000 0.872 78 E CB -0.017 29.661 29.700 -0.036 0.000 0.797 78 E HN 0.591 nan 8.360 nan 0.000 0.538 79 Q N -0.110 119.658 119.800 -0.053 0.000 2.159 79 Q HA 0.181 4.521 4.340 0.000 0.000 0.217 79 Q C -0.786 175.188 176.000 -0.044 0.000 0.818 79 Q CA -0.326 55.455 55.803 -0.036 0.000 1.008 79 Q CB 0.828 29.553 28.738 -0.021 0.000 1.148 79 Q HN 0.056 nan 8.270 nan 0.000 0.491 80 L N 1.207 122.385 121.223 -0.074 0.000 2.307 80 L HA 0.352 4.692 4.340 0.000 0.000 0.284 80 L C -0.443 176.347 176.870 -0.134 0.000 1.023 80 L CA -0.299 54.490 54.840 -0.085 0.000 0.810 80 L CB 1.186 43.190 42.059 -0.092 0.000 1.231 80 L HN -0.106 nan 8.230 nan 0.000 0.423 81 E N 3.315 123.461 120.200 -0.090 0.000 2.277 81 E HA 0.135 4.485 4.350 0.000 0.000 0.274 81 E C -1.089 175.442 176.600 -0.116 0.000 1.022 81 E CA -0.458 55.891 56.400 -0.085 0.000 0.853 81 E CB 0.756 30.450 29.700 -0.010 0.000 1.086 81 E HN 0.462 nan 8.360 nan 0.000 0.397 82 Y N 1.156 121.420 120.300 -0.060 0.000 2.805 82 Y HA -0.149 4.402 4.550 0.000 0.000 0.331 82 Y C 1.974 177.829 175.900 -0.074 0.000 1.241 82 Y CA 0.500 58.550 58.100 -0.083 0.000 1.546 82 Y CB 0.358 38.752 38.460 -0.110 0.000 1.248 82 Y HN 0.519 nan 8.280 nan 0.000 0.559 83 S N 2.827 118.590 115.700 0.105 0.000 2.441 83 S HA -0.250 4.220 4.470 0.000 0.000 0.242 83 S C 2.181 176.785 174.600 0.007 0.000 1.018 83 S CA 1.918 60.151 58.200 0.056 0.000 0.988 83 S CB -0.142 63.102 63.200 0.073 0.000 0.778 83 S HN 0.793 nan 8.310 nan 0.000 0.498 84 R N -0.162 120.335 120.500 -0.005 0.000 2.173 84 R HA 0.086 4.426 4.340 0.000 0.000 0.208 84 R C 0.873 177.098 176.300 -0.124 0.000 1.035 84 R CA 1.253 57.312 56.100 -0.068 0.000 1.004 84 R CB -0.549 29.697 30.300 -0.090 0.000 0.917 84 R HN 0.249 nan 8.270 nan 0.000 0.462 85 D N 1.253 121.591 120.400 -0.103 0.000 2.317 85 D HA -0.037 4.603 4.640 0.000 0.000 0.211 85 D C 0.669 176.769 176.300 -0.334 0.000 0.966 85 D CA 0.478 54.367 54.000 -0.184 0.000 0.876 85 D CB -0.096 40.675 40.800 -0.048 0.000 0.927 85 D HN 0.219 nan 8.370 nan 0.000 0.519 86 C N -0.011 119.157 119.300 -0.221 0.000 2.466 86 C HA 0.271 4.731 4.460 0.000 0.000 0.379 86 C C 1.350 176.183 174.990 -0.261 0.000 1.251 86 C CA -0.644 58.254 59.018 -0.200 0.000 2.263 86 C CB -0.711 27.017 27.740 -0.019 0.000 2.511 86 C HN 0.148 nan 8.230 nan 0.000 0.573 87 F N 3.265 123.223 119.950 0.013 0.000 2.773 87 F HA 0.153 4.680 4.527 0.000 0.000 0.304 87 F C 1.909 177.710 175.800 0.002 0.000 1.129 87 F CA -0.100 57.904 58.000 0.007 0.000 1.378 87 F CB -0.680 38.322 39.000 0.004 0.000 1.095 87 F HN 0.843 nan 8.300 nan 0.000 0.565 88 C N -0.389 118.981 119.300 0.117 0.000 2.640 88 C HA 0.297 4.758 4.460 0.000 0.000 0.330 88 C C 0.591 175.606 174.990 0.042 0.000 1.416 88 C CA -0.998 58.063 59.018 0.071 0.000 2.396 88 C CB 0.457 28.212 27.740 0.026 0.000 2.330 88 C HN 0.500 nan 8.230 nan 0.000 0.704 89 E N 1.046 121.255 120.200 0.015 0.000 2.167 89 E HA 0.291 4.641 4.350 0.000 0.000 0.284 89 E C 0.305 176.899 176.600 -0.010 0.000 1.016 89 E CA 0.213 56.618 56.400 0.009 0.000 0.817 89 E CB 0.465 30.164 29.700 -0.002 0.000 1.080 89 E HN 0.864 nan 8.360 nan 0.000 0.397 90 D N 1.875 122.282 120.400 0.013 0.000 4.529 90 D HA -0.277 4.363 4.640 0.000 0.000 0.151 90 D C -0.620 175.731 176.300 0.085 0.000 0.685 90 D CA 2.305 56.331 54.000 0.043 0.000 1.198 90 D CB -0.927 39.900 40.800 0.044 0.000 0.658 90 D HN 0.825 nan 8.370 nan 0.000 0.542 91 H N 0.315 119.397 119.070 0.020 0.000 2.907 91 H HA 0.719 5.275 4.556 0.000 0.000 0.361 91 H C 0.416 175.757 175.328 0.022 0.000 1.194 91 H CA -0.098 55.962 56.048 0.021 0.000 1.152 91 H CB 1.359 31.135 29.762 0.023 0.000 1.867 91 H HN 0.965 nan 8.280 nan 0.000 0.561 92 C N -0.686 118.637 119.300 0.039 0.000 3.254 92 C HA 0.292 4.752 4.460 0.000 0.000 0.374 92 C C 0.613 175.648 174.990 0.075 0.000 1.710 92 C CA -0.437 58.583 59.018 0.004 0.000 1.149 92 C CB 0.834 28.565 27.740 -0.015 0.000 2.019 92 C HN 0.891 nan 8.230 nan 0.000 0.427 93 D N 0.086 120.513 120.400 0.045 0.000 2.317 93 D HA -0.003 4.637 4.640 0.000 0.000 0.211 93 D C 1.539 177.859 176.300 0.033 0.000 0.966 93 D CA 0.983 55.008 54.000 0.042 0.000 0.876 93 D CB 0.108 40.925 40.800 0.027 0.000 0.927 93 D HN 0.495 nan 8.370 nan 0.000 0.519 94 K N -0.097 120.324 120.400 0.035 0.000 2.305 94 K HA -0.023 4.297 4.320 0.000 0.000 0.199 94 K C 1.808 178.420 176.600 0.020 0.000 1.047 94 K CA 0.522 56.826 56.287 0.028 0.000 0.976 94 K CB 0.317 32.841 32.500 0.040 0.000 0.765 94 K HN 0.209 nan 8.250 nan 0.000 0.474 95 C N -1.125 118.197 119.300 0.036 0.000 3.255 95 C HA 0.434 4.894 4.460 0.000 0.000 0.282 95 C C 0.031 175.051 174.990 0.050 0.000 1.441 95 C CA -0.637 58.401 59.018 0.033 0.000 1.785 95 C CB -0.770 26.999 27.740 0.047 0.000 2.583 95 C HN 0.121 nan 8.230 nan 0.000 0.615 96 S N -0.164 115.568 115.700 0.053 0.000 2.586 96 S HA 0.537 5.008 4.470 0.000 0.000 0.296 96 S C -1.245 173.380 174.600 0.040 0.000 1.120 96 S CA -0.283 57.953 58.200 0.060 0.000 0.927 96 S CB 0.602 63.876 63.200 0.122 0.000 1.114 96 S HN 0.478 nan 8.310 nan 0.000 0.453 97 V N 3.452 123.371 119.914 0.008 0.000 2.498 97 V HA 0.473 4.593 4.120 0.000 0.000 0.279 97 V C 0.109 176.195 176.094 -0.013 0.000 1.048 97 V CA -0.504 61.791 62.300 -0.007 0.000 0.967 97 V CB 1.384 33.187 31.823 -0.033 0.000 0.988 97 V HN 0.802 nan 8.190 nan 0.000 0.473 98 V N 6.630 126.543 119.914 -0.001 0.000 2.394 98 V HA 0.496 4.616 4.120 0.000 0.000 0.282 98 V C -0.242 175.847 176.094 -0.008 0.000 1.031 98 V CA -0.459 61.833 62.300 -0.013 0.000 0.881 98 V CB 1.246 33.087 31.823 0.030 0.000 0.982 98 V HN 0.607 nan 8.190 nan 0.000 0.451 99 L N 3.959 125.172 121.223 -0.017 0.000 2.333 99 L HA 0.795 5.135 4.340 0.000 0.000 0.269 99 L C 0.265 177.136 176.870 0.002 0.000 1.010 99 L CA -0.073 54.764 54.840 -0.005 0.000 0.818 99 L CB 2.165 44.218 42.059 -0.009 0.000 1.306 99 L HN 0.576 nan 8.230 nan 0.000 0.430 100 T N 1.939 116.500 114.554 0.013 0.000 2.908 100 T HA 0.762 5.112 4.350 0.000 0.000 0.290 100 T C -1.451 173.262 174.700 0.023 0.000 1.034 100 T CA -0.395 61.715 62.100 0.018 0.000 1.010 100 T CB 1.849 70.730 68.868 0.023 0.000 1.068 100 T HN 0.365 nan 8.240 nan 0.000 0.481 101 L N 3.225 124.463 121.223 0.024 0.000 2.441 101 L HA 0.468 4.808 4.340 0.000 0.000 0.270 101 L C -1.327 175.565 176.870 0.037 0.000 0.973 101 L CA -0.227 54.631 54.840 0.030 0.000 0.842 101 L CB 1.570 43.642 42.059 0.023 0.000 1.239 101 L HN 0.603 nan 8.230 nan 0.000 0.406 102 Q N 4.579 124.407 119.800 0.048 0.000 2.347 102 Q HA 0.929 5.269 4.340 0.000 0.000 0.271 102 Q C -1.321 174.727 176.000 0.079 0.000 1.064 102 Q CA -1.018 54.822 55.803 0.063 0.000 0.800 102 Q CB 2.766 31.541 28.738 0.061 0.000 1.304 102 Q HN 0.719 nan 8.270 nan 0.000 0.438 103 A N 2.131 125.011 122.820 0.100 0.000 2.547 103 A HA 0.838 5.158 4.320 0.000 0.000 0.297 103 A C -2.036 175.655 177.584 0.179 0.000 1.056 103 A CA -0.564 51.543 52.037 0.117 0.000 0.688 103 A CB 1.632 20.670 19.000 0.063 0.000 1.282 103 A HN 0.662 nan 8.150 nan 0.000 0.400 104 F N 0.814 120.768 119.950 0.007 0.000 2.619 104 F HA 0.645 5.172 4.527 0.000 0.000 0.308 104 F C 0.335 176.138 175.800 0.005 0.000 1.097 104 F CA -0.058 57.945 58.000 0.004 0.000 0.953 104 F CB 2.088 41.092 39.000 0.005 0.000 1.287 104 F HN 0.836 nan 8.300 nan 0.000 0.446 105 G N 3.343 111.891 108.800 -0.421 0.000 2.504 105 G HA2 0.359 4.320 3.960 0.000 0.000 0.326 105 G HA3 0.359 4.320 3.960 0.000 0.000 0.326 105 G C -0.184 174.726 174.900 0.018 0.000 1.073 105 G CA -0.159 44.833 45.100 -0.180 0.000 1.030 105 G HN 0.755 nan 8.290 nan 0.000 0.448 106 E N 1.796 122.131 120.200 0.224 0.000 2.110 106 E HA 0.029 4.379 4.350 0.000 0.000 0.193 106 E C 2.056 178.744 176.600 0.145 0.000 0.950 106 E CA 0.508 57.085 56.400 0.294 0.000 0.840 106 E CB 0.141 29.978 29.700 0.228 0.000 0.809 106 E HN 0.532 nan 8.360 nan 0.000 0.465 107 S N 0.657 116.412 115.700 0.091 0.000 2.572 107 S HA -0.015 4.455 4.470 0.000 0.000 0.267 107 S C 1.062 175.683 174.600 0.035 0.000 1.361 107 S CA -0.265 57.968 58.200 0.055 0.000 1.009 107 S CB 0.794 64.020 63.200 0.043 0.000 0.888 107 S HN 0.128 nan 8.310 nan 0.000 0.553 108 E N 1.081 121.296 120.200 0.026 0.000 2.033 108 E HA -0.026 4.324 4.350 0.000 0.000 0.189 108 E C 1.413 178.015 176.600 0.003 0.000 0.979 108 E CA 1.057 57.466 56.400 0.015 0.000 0.802 108 E CB -0.447 29.262 29.700 0.016 0.000 0.763 108 E HN 0.863 nan 8.360 nan 0.000 0.449 109 S N -0.182 115.523 115.700 0.008 0.000 2.617 109 S HA 0.103 4.574 4.470 0.000 0.000 0.255 109 S C 0.444 175.043 174.600 -0.000 0.000 1.318 109 S CA -0.371 57.832 58.200 0.004 0.000 0.978 109 S CB 0.981 64.187 63.200 0.011 0.000 0.961 109 S HN -0.070 nan 8.310 nan 0.000 0.582 110 T N 1.539 116.091 114.554 -0.003 0.000 2.837 110 T HA 0.508 4.858 4.350 0.000 0.000 0.285 110 T C -0.513 174.184 174.700 -0.006 0.000 0.984 110 T CA -0.322 61.768 62.100 -0.016 0.000 1.049 110 T CB 0.962 69.817 68.868 -0.021 0.000 0.947 110 T HN 0.702 nan 8.240 nan 0.000 0.472 111 T N 4.655 119.199 114.554 -0.018 0.000 2.749 111 T HA 0.348 4.698 4.350 0.000 0.000 0.287 111 T C 0.245 174.932 174.700 -0.022 0.000 0.970 111 T CA -0.660 61.442 62.100 0.003 0.000 0.980 111 T CB 0.375 69.245 68.868 0.003 0.000 0.924 111 T HN 0.498 nan 8.240 nan 0.000 0.456 112 N N 1.135 119.832 118.700 -0.005 0.000 2.508 112 N HA 0.520 5.260 4.740 0.000 0.000 0.285 112 N C -0.850 174.564 175.510 -0.160 0.000 1.144 112 N CA -0.807 52.160 53.050 -0.138 0.000 0.978 112 N CB 1.241 39.589 38.487 -0.232 0.000 1.180 112 N HN 0.258 nan 8.380 nan 0.000 0.484 113 V N 2.531 122.292 119.914 -0.255 0.000 2.370 113 V HA 0.342 4.462 4.120 0.000 0.000 0.283 113 V C -0.868 175.062 176.094 -0.273 0.000 1.023 113 V CA -0.433 61.773 62.300 -0.156 0.000 0.857 113 V CB -0.194 31.578 31.823 -0.085 0.000 0.985 113 V HN 0.571 nan 8.190 nan 0.000 0.443 114 Y N 1.645 121.952 120.300 0.012 0.000 2.675 114 Y HA 0.369 4.919 4.550 0.000 0.000 0.328 114 Y C 1.628 177.533 175.900 0.009 0.000 1.092 114 Y CA -0.348 57.758 58.100 0.009 0.000 1.190 114 Y CB 1.757 40.222 38.460 0.009 0.000 1.350 114 Y HN 0.569 nan 8.280 nan 0.000 0.525 115 S N -0.530 115.287 115.700 0.195 0.000 2.478 115 S HA -0.102 4.368 4.470 0.000 0.000 0.222 115 S C 1.556 176.211 174.600 0.092 0.000 1.008 115 S CA 0.692 58.952 58.200 0.100 0.000 0.928 115 S CB -0.447 62.792 63.200 0.065 0.000 0.781 115 S HN 0.744 nan 8.310 nan 0.000 0.518 116 K N 1.606 122.065 120.400 0.099 0.000 2.293 116 K HA -0.182 4.138 4.320 0.000 0.000 0.204 116 K C 0.401 177.044 176.600 0.071 0.000 1.045 116 K CA 1.803 58.128 56.287 0.064 0.000 0.933 116 K CB -0.615 31.900 32.500 0.025 0.000 0.736 116 K HN 0.202 nan 8.250 nan 0.000 0.463 117 D N 0.959 121.416 120.400 0.096 0.000 2.371 117 D HA 0.035 4.675 4.640 0.000 0.000 0.234 117 D C 0.111 176.447 176.300 0.060 0.000 1.049 117 D CA 0.476 54.524 54.000 0.081 0.000 0.907 117 D CB -0.055 40.802 40.800 0.095 0.000 0.891 117 D HN 0.257 nan 8.370 nan 0.000 0.531 118 L N 1.058 122.315 121.223 0.057 0.000 2.290 118 L HA 0.200 4.540 4.340 0.000 0.000 0.284 118 L C -0.281 176.618 176.870 0.048 0.000 1.078 118 L CA -0.569 54.297 54.840 0.044 0.000 0.815 118 L CB 1.523 43.603 42.059 0.035 0.000 1.162 118 L HN -0.266 nan 8.230 nan 0.000 0.435 119 V N 4.753 124.691 119.914 0.040 0.000 2.370 119 V HA 0.324 4.444 4.120 0.000 0.000 0.283 119 V C 0.268 176.382 176.094 0.033 0.000 1.023 119 V CA -0.771 61.553 62.300 0.042 0.000 0.857 119 V CB 1.265 33.109 31.823 0.036 0.000 0.985 119 V HN 0.432 nan 8.190 nan 0.000 0.443 120 I N 4.263 124.855 120.570 0.037 0.000 2.696 120 I HA 0.146 4.316 4.170 0.000 0.000 0.284 120 I C 0.777 176.907 176.117 0.022 0.000 1.129 120 I CA 0.683 61.992 61.300 0.015 0.000 1.410 120 I CB 1.166 39.167 38.000 0.001 0.000 1.399 120 I HN 0.378 nan 8.210 nan 0.000 0.579 121 V N 4.090 124.016 119.914 0.019 0.000 3.157 121 V HA 0.230 4.350 4.120 0.000 0.000 0.361 121 V C -0.212 175.899 176.094 0.028 0.000 1.421 121 V CA 0.141 62.456 62.300 0.025 0.000 1.213 121 V CB -0.279 31.560 31.823 0.027 0.000 1.164 121 V HN 0.900 nan 8.190 nan 0.000 0.559 122 S N -0.763 114.951 115.700 0.023 0.000 2.671 122 S HA 0.561 5.031 4.470 0.000 0.000 0.277 122 S C -0.973 173.639 174.600 0.019 0.000 1.165 122 S CA -0.741 57.476 58.200 0.029 0.000 0.822 122 S CB 2.170 65.394 63.200 0.040 0.000 1.150 122 S HN 0.165 nan 8.310 nan 0.000 0.479 123 N N 0.934 119.646 118.700 0.021 0.000 2.406 123 N HA 0.280 5.020 4.740 0.000 0.000 0.251 123 N C 0.719 176.234 175.510 0.009 0.000 1.069 123 N CA -0.714 52.345 53.050 0.016 0.000 0.947 123 N CB -0.108 38.389 38.487 0.017 0.000 1.111 123 N HN 0.687 nan 8.380 nan 0.000 0.497 124 L N 3.036 124.261 121.223 0.003 0.000 2.549 124 L HA -0.055 4.286 4.340 0.000 0.000 0.229 124 L C 0.754 177.626 176.870 0.002 0.000 1.158 124 L CA 0.148 54.984 54.840 -0.006 0.000 0.842 124 L CB -0.748 41.302 42.059 -0.016 0.000 0.952 124 L HN 0.674 nan 8.230 nan 0.000 0.452 125 M N -0.477 119.129 119.600 0.009 0.000 2.237 125 M HA -0.242 4.238 4.480 0.000 0.000 0.198 125 M C 1.134 177.442 176.300 0.014 0.000 0.321 125 M CA 0.976 56.283 55.300 0.011 0.000 0.398 125 M CB -3.056 29.550 32.600 0.009 0.000 1.251 125 M HN 0.482 nan 8.290 nan 0.000 0.921 126 G N 0.923 109.736 108.800 0.021 0.000 2.352 126 G HA2 -0.336 3.625 3.960 0.000 0.000 0.295 126 G HA3 -0.336 3.625 3.960 0.000 0.000 0.295 126 G C 0.471 175.388 174.900 0.028 0.000 0.991 126 G CA 1.110 46.229 45.100 0.031 0.000 0.796 126 G HN 0.846 nan 8.290 nan 0.000 0.511 127 R N -0.310 120.199 120.500 0.016 0.000 2.449 127 R HA 0.184 4.525 4.340 0.000 0.000 0.296 127 R C 0.259 176.569 176.300 0.016 0.000 1.047 127 R CA -0.378 55.728 56.100 0.009 0.000 1.018 127 R CB 0.293 30.589 30.300 -0.006 0.000 0.962 127 R HN 0.145 nan 8.270 nan 0.000 0.428 128 N N 4.725 123.447 118.700 0.037 0.000 2.498 128 N HA 0.084 4.824 4.740 0.000 0.000 0.277 128 N C -0.738 174.786 175.510 0.022 0.000 1.208 128 N CA -0.193 52.902 53.050 0.076 0.000 1.029 128 N CB -0.120 38.417 38.487 0.082 0.000 1.403 128 N HN 0.657 nan 8.380 nan 0.000 0.500 129 I N -1.696 118.833 120.570 -0.069 0.000 3.102 129 I HA 0.777 4.947 4.170 0.000 0.000 0.310 129 I C 0.849 176.804 176.117 -0.270 0.000 1.246 129 I CA -0.530 60.706 61.300 -0.107 0.000 0.979 129 I CB 2.025 39.987 38.000 -0.064 0.000 1.267 129 I HN 0.257 nan 8.210 nan 0.000 0.451 130 G N 1.723 110.409 108.800 -0.189 0.000 2.279 130 G HA2 -0.186 3.775 3.960 0.000 0.000 0.223 130 G HA3 -0.186 3.775 3.960 0.000 0.000 0.223 130 G C 0.076 174.874 174.900 -0.170 0.000 1.015 130 G CA 0.052 45.031 45.100 -0.202 0.000 0.621 130 G HN 0.913 nan 8.290 nan 0.000 0.506 131 H N 2.295 121.371 119.070 0.010 0.000 2.767 131 H HA 0.348 4.904 4.556 0.000 0.000 0.316 131 H C -2.219 173.113 175.328 0.007 0.000 1.059 131 H CA -1.496 54.557 56.048 0.009 0.000 1.461 131 H CB 0.649 30.416 29.762 0.009 0.000 1.475 131 H HN 0.131 nan 8.280 nan 0.000 0.531 132 P HA -0.115 nan 4.420 nan 0.000 0.258 132 P C 0.208 177.554 177.300 0.077 0.000 1.172 132 P CA 0.379 63.522 63.100 0.072 0.000 0.762 132 P CB 0.293 32.030 31.700 0.063 0.000 0.764 133 I N 5.489 126.093 120.570 0.056 0.000 2.575 133 I HA 0.192 4.362 4.170 0.000 0.000 0.285 133 I C 0.561 176.698 176.117 0.032 0.000 1.085 133 I CA 0.251 61.578 61.300 0.045 0.000 1.403 133 I CB 0.020 38.042 38.000 0.037 0.000 1.409 133 I HN 0.238 nan 8.210 nan 0.000 0.557 134 I N 6.021 126.605 120.570 0.023 0.000 2.548 134 I HA 0.277 4.447 4.170 0.000 0.000 0.287 134 I C 0.216 176.338 176.117 0.007 0.000 1.103 134 I CA -0.238 61.069 61.300 0.013 0.000 1.049 134 I CB 1.785 39.787 38.000 0.004 0.000 1.232 134 I HN 0.637 nan 8.210 nan 0.000 0.429 135 Q N 1.906 121.711 119.800 0.008 0.000 2.101 135 Q HA 0.064 4.404 4.340 0.000 0.000 0.236 135 Q C -0.116 175.887 176.000 0.005 0.000 0.772 135 Q CA -0.156 55.652 55.803 0.008 0.000 0.944 135 Q CB 1.752 30.498 28.738 0.014 0.000 1.171 135 Q HN 0.794 nan 8.270 nan 0.000 0.463 136 D N 0.750 121.150 120.400 0.001 0.000 2.304 136 D HA 0.042 4.682 4.640 0.000 0.000 0.250 136 D C 0.539 176.830 176.300 -0.015 0.000 1.107 136 D CA -0.053 53.945 54.000 -0.004 0.000 0.885 136 D CB 1.785 42.584 40.800 -0.001 0.000 1.192 136 D HN -0.190 nan 8.370 nan 0.000 0.436 137 K N 0.919 121.312 120.400 -0.012 0.000 2.148 137 K HA -0.240 4.080 4.320 0.000 0.000 0.213 137 K C 1.393 177.976 176.600 -0.029 0.000 1.050 137 K CA 1.888 58.166 56.287 -0.016 0.000 0.932 137 K CB 0.146 32.639 32.500 -0.011 0.000 0.717 137 K HN 0.484 nan 8.250 nan 0.000 0.462 138 E N -1.287 118.888 120.200 -0.043 0.000 2.479 138 E HA 0.045 4.395 4.350 0.000 0.000 0.193 138 E C 0.835 177.382 176.600 -0.087 0.000 1.049 138 E CA 0.714 57.074 56.400 -0.066 0.000 0.870 138 E CB 0.531 30.180 29.700 -0.086 0.000 0.944 138 E HN 0.497 nan 8.360 nan 0.000 0.492 139 G N 2.844 111.601 108.800 -0.071 0.000 2.341 139 G HA2 -0.307 3.653 3.960 0.000 0.000 0.292 139 G HA3 -0.307 3.653 3.960 0.000 0.000 0.292 139 G C 0.737 175.571 174.900 -0.109 0.000 1.021 139 G CA 0.672 45.731 45.100 -0.069 0.000 0.905 139 G HN 0.203 nan 8.290 nan 0.000 0.508 140 N N 0.533 119.129 118.700 -0.172 0.000 2.376 140 N HA 0.146 4.886 4.740 0.000 0.000 0.177 140 N C 2.146 177.632 175.510 -0.039 0.000 1.024 140 N CA 1.643 54.514 53.050 -0.298 0.000 0.893 140 N CB -0.264 37.806 38.487 -0.695 0.000 0.980 140 N HN 1.378 nan 8.380 nan 0.000 0.439 141 G N 0.814 109.621 108.800 0.012 0.000 2.596 141 G HA2 -0.339 3.621 3.960 0.000 0.000 0.295 141 G HA3 -0.339 3.621 3.960 0.000 0.000 0.295 141 G C -0.153 174.827 174.900 0.133 0.000 1.240 141 G CA 0.303 45.443 45.100 0.066 0.000 0.985 141 G HN 0.142 nan 8.290 nan 0.000 0.555 142 V N 1.260 121.244 119.914 0.117 0.000 2.546 142 V HA 0.459 4.579 4.120 0.000 0.000 0.284 142 V C 0.772 176.928 176.094 0.103 0.000 1.050 142 V CA -0.181 62.177 62.300 0.097 0.000 0.981 142 V CB 1.406 33.249 31.823 0.034 0.000 0.990 142 V HN 0.802 nan 8.190 nan 0.000 0.474 143 L N 6.472 127.717 121.223 0.037 0.000 2.433 143 L HA 0.224 4.564 4.340 0.000 0.000 0.275 143 L C 0.750 177.561 176.870 -0.099 0.000 1.128 143 L CA 0.707 55.465 54.840 -0.138 0.000 0.875 143 L CB 0.217 42.200 42.059 -0.128 0.000 1.171 143 L HN 0.466 nan 8.230 nan 0.000 0.463 144 I N 3.845 124.344 120.570 -0.118 0.000 2.556 144 I HA 0.090 4.260 4.170 0.000 0.000 0.251 144 I C 0.912 177.004 176.117 -0.042 0.000 1.105 144 I CA 0.594 61.862 61.300 -0.054 0.000 1.436 144 I CB -0.682 37.293 38.000 -0.043 0.000 1.139 144 I HN 0.674 nan 8.210 nan 0.000 0.438 145 C N -0.054 119.187 119.300 -0.098 0.000 3.293 145 C HA 0.543 5.003 4.460 0.000 0.000 0.362 145 C C -1.523 173.394 174.990 -0.121 0.000 1.539 145 C CA -0.665 58.308 59.018 -0.075 0.000 1.201 145 C CB 1.846 29.555 27.740 -0.051 0.000 1.770 145 C HN 0.331 nan 8.230 nan 0.000 0.440 146 K N 1.947 122.287 120.400 -0.100 0.000 2.535 146 K HA 0.716 5.036 4.320 0.000 0.000 0.250 146 K C -1.608 174.935 176.600 -0.094 0.000 0.948 146 K CA -0.257 55.971 56.287 -0.099 0.000 0.796 146 K CB 1.608 34.056 32.500 -0.087 0.000 1.216 146 K HN 0.550 nan 8.250 nan 0.000 0.432 147 L N 1.624 122.791 121.223 -0.093 0.000 2.330 147 L HA 0.595 4.935 4.340 0.000 0.000 0.271 147 L C 0.109 176.915 176.870 -0.107 0.000 1.013 147 L CA -1.151 53.621 54.840 -0.113 0.000 0.816 147 L CB 1.629 43.602 42.059 -0.143 0.000 1.287 147 L HN 0.454 nan 8.230 nan 0.000 0.435 148 R N 1.165 121.591 120.500 -0.124 0.000 2.500 148 R HA 0.188 4.528 4.340 0.000 0.000 0.275 148 R C -0.243 175.965 176.300 -0.154 0.000 1.051 148 R CA -0.824 55.209 56.100 -0.112 0.000 1.088 148 R CB 1.052 31.292 30.300 -0.100 0.000 1.063 148 R HN 0.478 nan 8.270 nan 0.000 0.511 149 K N 1.428 121.763 120.400 -0.109 0.000 2.405 149 K HA -0.080 4.240 4.320 0.000 0.000 0.273 149 K C 0.379 176.880 176.600 -0.165 0.000 1.116 149 K CA 1.644 57.867 56.287 -0.107 0.000 1.155 149 K CB -0.210 32.272 32.500 -0.030 0.000 0.858 149 K HN 0.783 nan 8.250 nan 0.000 0.477 150 G N 2.701 111.285 108.800 -0.360 0.000 2.227 150 G HA2 -0.192 3.768 3.960 0.000 0.000 0.168 150 G HA3 -0.192 3.768 3.960 0.000 0.000 0.168 150 G C -0.308 174.246 174.900 -0.577 0.000 1.006 150 G CA -0.257 44.633 45.100 -0.350 0.000 0.684 150 G HN 0.592 nan 8.290 nan 0.000 0.489 151 Q N 0.063 119.465 119.800 -0.664 0.000 2.257 151 Q HA 0.697 5.037 4.340 0.000 0.000 0.262 151 Q C -0.617 175.052 176.000 -0.552 0.000 0.997 151 Q CA -0.483 55.060 55.803 -0.433 0.000 0.873 151 Q CB 1.977 30.557 28.738 -0.263 0.000 1.312 151 Q HN 0.351 nan 8.270 nan 0.000 0.450 152 E N 1.468 121.510 120.200 -0.262 0.000 2.340 152 E HA 0.544 4.894 4.350 0.000 0.000 0.273 152 E C -2.030 174.555 176.600 -0.025 0.000 0.891 152 E CA -0.810 55.535 56.400 -0.092 0.000 0.757 152 E CB 1.640 31.396 29.700 0.093 0.000 1.231 152 E HN 0.309 nan 8.360 nan 0.000 0.439 153 L N 3.357 124.592 121.223 0.019 0.000 2.482 153 L HA 0.494 4.834 4.340 0.000 0.000 0.269 153 L C -1.883 175.013 176.870 0.044 0.000 0.967 153 L CA -0.235 54.618 54.840 0.021 0.000 0.851 153 L CB 1.318 43.378 42.059 0.001 0.000 1.242 153 L HN 0.433 nan 8.230 nan 0.000 0.404 154 K N 6.709 127.134 120.400 0.042 0.000 2.443 154 K HA 0.801 5.121 4.320 0.000 0.000 0.252 154 K C -1.608 175.010 176.600 0.030 0.000 0.933 154 K CA -0.705 55.606 56.287 0.041 0.000 0.792 154 K CB 2.476 35.005 32.500 0.048 0.000 1.185 154 K HN 0.467 nan 8.250 nan 0.000 0.425 155 L N 1.326 122.565 121.223 0.025 0.000 2.434 155 L HA 0.540 4.880 4.340 0.000 0.000 0.260 155 L C -0.712 176.166 176.870 0.014 0.000 0.983 155 L CA -0.953 53.897 54.840 0.017 0.000 0.820 155 L CB 2.677 44.743 42.059 0.012 0.000 1.361 155 L HN 0.635 nan 8.230 nan 0.000 0.410 156 T N -0.257 114.302 114.554 0.009 0.000 2.885 156 T HA 0.581 4.931 4.350 0.000 0.000 0.285 156 T C -0.642 174.047 174.700 -0.018 0.000 1.019 156 T CA -0.449 61.651 62.100 0.000 0.000 1.010 156 T CB 1.690 70.561 68.868 0.005 0.000 1.022 156 T HN 0.540 nan 8.240 nan 0.000 0.466 157 C N 1.937 121.219 119.300 -0.030 0.000 2.493 157 C HA 0.788 5.248 4.460 0.000 0.000 0.326 157 C C -0.007 174.931 174.990 -0.086 0.000 1.200 157 C CA -0.865 58.121 59.018 -0.054 0.000 1.739 157 C CB 0.930 28.642 27.740 -0.048 0.000 2.300 157 C HN 0.715 nan 8.230 nan 0.000 0.500 158 V N 2.493 122.332 119.914 -0.125 0.000 2.384 158 V HA 0.675 4.795 4.120 0.000 0.000 0.287 158 V C 0.565 176.605 176.094 -0.089 0.000 1.020 158 V CA -0.159 62.042 62.300 -0.164 0.000 0.850 158 V CB 1.104 32.736 31.823 -0.319 0.000 0.987 158 V HN 1.118 nan 8.190 nan 0.000 0.436 159 A N 5.592 128.382 122.820 -0.050 0.000 2.304 159 A HA 0.854 5.174 4.320 0.000 0.000 0.271 159 A C -0.035 177.579 177.584 0.051 0.000 1.091 159 A CA -0.430 51.609 52.037 0.004 0.000 0.812 159 A CB 0.717 19.718 19.000 0.002 0.000 1.056 159 A HN 0.845 nan 8.150 nan 0.000 0.489 160 K N 0.316 120.806 120.400 0.151 0.000 2.568 160 K HA 0.320 4.641 4.320 0.000 0.000 0.273 160 K C -1.148 175.599 176.600 0.245 0.000 0.951 160 K CA -0.843 55.548 56.287 0.174 0.000 0.854 160 K CB 2.421 35.030 32.500 0.182 0.000 1.424 160 K HN 0.706 nan 8.250 nan 0.000 0.427 161 K N 0.496 120.922 120.400 0.043 0.000 2.154 161 K HA 0.558 4.878 4.320 0.000 0.000 0.264 161 K C -0.319 176.073 176.600 -0.347 0.000 1.008 161 K CA -0.144 56.072 56.287 -0.119 0.000 0.937 161 K CB 0.994 33.263 32.500 -0.385 0.000 1.002 161 K HN 0.780 nan 8.250 nan 0.000 0.469 162 G N 2.056 110.413 108.800 -0.738 0.000 2.547 162 G HA2 0.412 4.372 3.960 0.000 0.000 0.291 162 G HA3 0.412 4.372 3.960 0.000 0.000 0.291 162 G C -2.054 172.373 174.900 -0.788 0.000 1.471 162 G CA -0.645 43.455 45.100 -1.668 0.000 0.798 162 G HN 0.428 nan 8.290 nan 0.000 0.504 163 I N 0.928 121.244 120.570 -0.424 0.000 2.646 163 I HA 0.577 4.748 4.170 0.000 0.000 0.299 163 I C 1.497 177.715 176.117 0.168 0.000 1.036 163 I CA -0.765 60.522 61.300 -0.022 0.000 1.074 163 I CB 1.885 39.861 38.000 -0.040 0.000 1.258 163 I HN 0.744 nan 8.210 nan 0.000 0.430 164 A N 6.324 129.273 122.820 0.215 0.000 1.972 164 A HA -0.147 4.173 4.320 0.000 0.000 0.219 164 A C 1.946 179.630 177.584 0.167 0.000 1.169 164 A CA 1.382 53.561 52.037 0.237 0.000 0.635 164 A CB -0.389 18.705 19.000 0.157 0.000 0.810 164 A HN 0.818 nan 8.150 nan 0.000 0.446 165 K N -0.733 119.726 120.400 0.097 0.000 2.148 165 K HA -0.297 4.023 4.320 0.000 0.000 0.213 165 K C 2.036 178.688 176.600 0.087 0.000 1.050 165 K CA 2.159 58.482 56.287 0.060 0.000 0.932 165 K CB -0.146 32.364 32.500 0.018 0.000 0.717 165 K HN 0.772 nan 8.250 nan 0.000 0.462 166 E N -0.567 119.718 120.200 0.141 0.000 2.102 166 E HA -0.067 4.283 4.350 0.000 0.000 0.190 166 E C -0.027 176.789 176.600 0.361 0.000 0.971 166 E CA 0.436 56.948 56.400 0.188 0.000 0.821 166 E CB 0.402 30.164 29.700 0.103 0.000 0.777 166 E HN 0.316 nan 8.360 nan 0.000 0.460 167 H N -2.824 116.449 119.070 0.337 0.000 3.140 167 H HA 0.352 4.908 4.556 0.000 0.000 0.336 167 H C -0.235 175.207 175.328 0.190 0.000 1.142 167 H CA 0.189 56.372 56.048 0.224 0.000 1.308 167 H CB 1.437 31.325 29.762 0.209 0.000 1.970 167 H HN 0.004 nan 8.280 nan 0.000 0.521 168 A N 4.104 126.969 122.820 0.076 0.000 2.125 168 A HA -0.165 4.155 4.320 0.000 0.000 0.219 168 A C 2.016 179.714 177.584 0.190 0.000 1.156 168 A CA 1.465 53.579 52.037 0.128 0.000 0.671 168 A CB -0.596 18.394 19.000 -0.016 0.000 0.794 168 A HN 0.784 nan 8.150 nan 0.000 0.459 169 K N -1.494 119.085 120.400 0.298 0.000 2.211 169 K HA -0.176 4.144 4.320 0.000 0.000 0.204 169 K C 1.194 177.731 176.600 -0.106 0.000 1.047 169 K CA 1.239 57.506 56.287 -0.033 0.000 0.935 169 K CB -0.308 31.992 32.500 -0.334 0.000 0.728 169 K HN 0.633 nan 8.250 nan 0.000 0.452 170 W N 2.564 123.922 121.300 0.097 0.000 3.292 170 W HA 0.209 4.869 4.660 0.000 0.000 0.263 170 W C 0.374 176.926 176.519 0.055 0.000 1.318 170 W CA 0.136 57.517 57.345 0.060 0.000 1.663 170 W CB -0.352 29.149 29.460 0.068 0.000 1.114 170 W HN 0.136 nan 8.180 nan 0.000 0.706 171 G N 1.637 110.567 108.800 0.216 0.000 2.339 171 G HA2 0.255 4.215 3.960 0.000 0.000 0.287 171 G HA3 0.255 4.215 3.960 0.000 0.000 0.287 171 G C -1.490 173.472 174.900 0.103 0.000 1.163 171 G CA -0.730 44.458 45.100 0.146 0.000 0.872 171 G HN -0.149 nan 8.290 nan 0.000 0.464 172 P HA 0.118 nan 4.420 nan 0.000 0.226 172 P C 0.925 178.263 177.300 0.064 0.000 1.161 172 P CA 0.460 63.605 63.100 0.076 0.000 0.804 172 P CB 0.521 32.265 31.700 0.074 0.000 0.829 173 A N -0.217 122.643 122.820 0.066 0.000 2.302 173 A HA 0.610 4.931 4.320 0.000 0.000 0.285 173 A C 0.737 178.351 177.584 0.050 0.000 1.105 173 A CA 0.077 52.150 52.037 0.061 0.000 0.816 173 A CB 0.533 19.571 19.000 0.065 0.000 1.067 173 A HN 0.227 nan 8.150 nan 0.000 0.489 174 A N 1.092 123.940 122.820 0.046 0.000 3.658 174 A HA 0.828 5.148 4.320 0.000 0.000 0.188 174 A C 1.008 178.613 177.584 0.035 0.000 1.601 174 A CA 0.252 52.311 52.037 0.036 0.000 1.765 174 A CB -0.775 18.244 19.000 0.031 0.000 1.546 174 A HN 2.085 nan 8.150 nan 0.000 0.555 175 A N -0.594 122.245 122.820 0.032 0.000 2.386 175 A HA 0.564 4.884 4.320 0.000 0.000 0.248 175 A C -0.455 177.153 177.584 0.040 0.000 1.082 175 A CA 0.072 52.127 52.037 0.030 0.000 0.789 175 A CB -0.364 18.652 19.000 0.026 0.000 1.025 175 A HN 0.514 nan 8.150 nan 0.000 0.490 176 I N 1.988 122.584 120.570 0.043 0.000 2.466 176 I HA 0.162 4.332 4.170 0.000 0.000 0.279 176 I C -0.092 176.067 176.117 0.070 0.000 1.033 176 I CA -0.107 61.227 61.300 0.057 0.000 1.123 176 I CB 1.280 39.322 38.000 0.069 0.000 1.237 176 I HN 0.761 nan 8.210 nan 0.000 0.460 177 E N 5.672 125.902 120.200 0.050 0.000 2.415 177 E HA 0.270 4.620 4.350 0.000 0.000 0.262 177 E C -1.018 175.666 176.600 0.139 0.000 1.038 177 E CA 0.436 56.874 56.400 0.064 0.000 0.921 177 E CB 1.157 30.865 29.700 0.013 0.000 0.950 177 E HN 0.431 nan 8.360 nan 0.000 0.438 178 F N 1.616 121.559 119.950 -0.011 0.000 2.670 178 F HA 0.236 4.763 4.527 0.000 0.000 0.332 178 F C -1.146 174.706 175.800 0.087 0.000 1.179 178 F CA -0.336 57.678 58.000 0.023 0.000 1.076 178 F CB 1.245 40.256 39.000 0.018 0.000 1.322 178 F HN 0.527 nan 8.300 nan 0.000 0.515 179 E N 4.900 125.151 120.200 0.085 0.000 2.430 179 E HA 0.599 4.949 4.350 0.000 0.000 0.279 179 E C -2.104 174.624 176.600 0.214 0.000 1.003 179 E CA -0.710 55.792 56.400 0.170 0.000 0.801 179 E CB 2.884 32.635 29.700 0.086 0.000 1.313 179 E HN 0.610 nan 8.360 nan 0.000 0.459 180 Y N 0.305 120.679 120.300 0.123 0.000 2.604 180 Y HA 0.426 4.976 4.550 0.000 0.000 0.331 180 Y C -0.932 174.995 175.900 0.044 0.000 1.158 180 Y CA -0.876 57.249 58.100 0.041 0.000 1.056 180 Y CB 0.997 39.418 38.460 -0.064 0.000 1.330 180 Y HN 0.607 nan 8.280 nan 0.000 0.457 181 D N 2.737 123.266 120.400 0.215 0.000 2.697 181 D HA -0.136 4.504 4.640 0.000 0.000 0.238 181 D C -1.501 174.808 176.300 0.014 0.000 1.152 181 D CA 1.027 55.094 54.000 0.111 0.000 0.666 181 D CB -0.083 40.767 40.800 0.083 0.000 1.037 181 D HN 0.597 nan 8.370 nan 0.000 0.423 182 P HA -0.178 nan 4.420 nan 0.000 0.218 182 P C 0.899 178.059 177.300 -0.234 0.000 1.146 182 P CA 1.280 64.273 63.100 -0.178 0.000 0.820 182 P CB 0.036 31.542 31.700 -0.323 0.000 0.778 183 W N 0.521 121.832 121.300 0.017 0.000 2.380 183 W HA 0.336 4.996 4.660 0.000 0.000 0.441 183 W C 0.953 177.507 176.519 0.058 0.000 1.762 183 W CA -0.429 56.937 57.345 0.036 0.000 1.905 183 W CB 0.026 29.503 29.460 0.029 0.000 1.624 183 W HN -0.213 nan 8.180 nan 0.000 0.717 184 N N 0.630 119.514 118.700 0.308 0.000 2.841 184 N HA 0.152 4.892 4.740 0.000 0.000 0.257 184 N C -0.015 175.593 175.510 0.163 0.000 1.396 184 N CA -0.154 53.002 53.050 0.176 0.000 0.823 184 N CB 0.615 39.206 38.487 0.173 0.000 1.162 184 N HN 0.366 nan 8.380 nan 0.000 0.503 185 K N 1.007 121.507 120.400 0.167 0.000 2.276 185 K HA 0.201 4.521 4.320 0.000 0.000 0.198 185 K C 0.972 177.729 176.600 0.261 0.000 1.052 185 K CA 0.113 56.520 56.287 0.200 0.000 0.984 185 K CB 0.197 32.795 32.500 0.164 0.000 0.836 185 K HN 0.250 nan 8.250 nan 0.000 0.490 186 L N 2.176 123.508 121.223 0.181 0.000 2.447 186 L HA -0.078 4.262 4.340 0.000 0.000 0.225 186 L C 0.119 177.231 176.870 0.404 0.000 1.148 186 L CA 1.485 56.450 54.840 0.210 0.000 0.808 186 L CB -0.722 41.262 42.059 -0.124 0.000 0.928 186 L HN 0.140 nan 8.230 nan 0.000 0.448 187 K N -0.570 119.974 120.400 0.241 0.000 3.213 187 K HA -0.289 4.031 4.320 0.000 0.000 0.266 187 K C 0.907 177.635 176.600 0.213 0.000 0.911 187 K CA 0.614 56.968 56.287 0.111 0.000 0.684 187 K CB -1.427 31.025 32.500 -0.080 0.000 1.402 187 K HN 0.578 nan 8.250 nan 0.000 0.465 188 H N -1.415 117.683 119.070 0.047 0.000 2.547 188 H HA -0.019 4.537 4.556 0.000 0.000 0.272 188 H C 0.827 176.112 175.328 -0.073 0.000 0.989 188 H CA 0.675 56.749 56.048 0.043 0.000 1.214 188 H CB 0.615 30.461 29.762 0.140 0.000 1.389 188 H HN 0.187 nan 8.280 nan 0.000 0.577 189 T N -0.137 114.374 114.554 -0.071 0.000 2.903 189 T HA 0.152 4.502 4.350 0.000 0.000 0.299 189 T C -1.807 172.707 174.700 -0.310 0.000 1.093 189 T CA -0.900 61.055 62.100 -0.242 0.000 1.002 189 T CB 2.142 70.746 68.868 -0.440 0.000 1.127 189 T HN 0.093 nan 8.240 nan 0.000 0.488 190 D N 1.927 122.174 120.400 -0.255 0.000 2.481 190 D HA 0.332 4.972 4.640 0.000 0.000 0.246 190 D C -1.373 174.914 176.300 -0.022 0.000 1.109 190 D CA -0.222 53.705 54.000 -0.122 0.000 0.845 190 D CB 0.553 41.336 40.800 -0.028 0.000 1.160 190 D HN 0.454 nan 8.370 nan 0.000 0.534 191 Y N 2.305 122.608 120.300 0.006 0.000 2.313 191 Y HA 0.277 4.827 4.550 0.000 0.000 0.332 191 Y C 0.175 176.265 175.900 0.316 0.000 1.071 191 Y CA -1.179 56.904 58.100 -0.027 0.000 1.169 191 Y CB 1.043 39.375 38.460 -0.213 0.000 1.192 191 Y HN 0.434 nan 8.280 nan 0.000 0.487 192 W N 7.029 128.603 121.300 0.456 0.000 2.190 192 W HA 0.354 5.014 4.660 0.000 0.000 0.330 192 W C -1.271 175.582 176.519 0.557 0.000 1.299 192 W CA -0.213 57.379 57.345 0.411 0.000 1.215 192 W CB 0.309 29.984 29.460 0.358 0.000 1.147 192 W HN 0.479 nan 8.180 nan 0.000 0.563 193 Y N 1.596 121.735 120.300 -0.268 0.000 2.702 193 Y HA 0.363 4.913 4.550 0.000 0.000 0.336 193 Y C 0.141 175.715 175.900 -0.544 0.000 1.203 193 Y CA -1.270 56.736 58.100 -0.156 0.000 1.072 193 Y CB 0.752 39.247 38.460 0.059 0.000 1.327 193 Y HN 0.465 nan 8.280 nan 0.000 0.456 194 E N 0.427 120.519 120.200 -0.181 0.000 2.075 194 E HA 0.025 4.375 4.350 0.000 0.000 0.193 194 E C 0.943 177.566 176.600 0.038 0.000 0.950 194 E CA 1.044 57.310 56.400 -0.223 0.000 0.859 194 E CB 0.200 29.872 29.700 -0.046 0.000 0.846 194 E HN 0.795 nan 8.360 nan 0.000 0.467 195 Q N -0.246 119.658 119.800 0.172 0.000 2.389 195 Q HA 0.092 4.432 4.340 0.000 0.000 0.201 195 Q C -0.158 175.947 176.000 0.174 0.000 0.956 195 Q CA 0.511 56.416 55.803 0.170 0.000 0.871 195 Q CB 0.865 29.647 28.738 0.072 0.000 0.990 195 Q HN -0.034 nan 8.270 nan 0.000 0.554 196 D N -1.169 119.287 120.400 0.092 0.000 2.696 196 D HA 0.164 4.804 4.640 0.000 0.000 0.251 196 D C 0.087 176.341 176.300 -0.077 0.000 1.188 196 D CA -0.133 53.812 54.000 -0.092 0.000 0.876 196 D CB 1.742 42.516 40.800 -0.044 0.000 1.334 196 D HN 0.056 nan 8.370 nan 0.000 0.540 197 S N 2.370 117.906 115.700 -0.273 0.000 2.365 197 S HA -0.218 4.252 4.470 0.000 0.000 0.225 197 S C 1.977 176.596 174.600 0.031 0.000 1.039 197 S CA 1.279 59.459 58.200 -0.033 0.000 1.033 197 S CB -0.218 62.853 63.200 -0.215 0.000 0.887 197 S HN 0.585 nan 8.310 nan 0.000 0.447 198 A N 2.328 125.121 122.820 -0.045 0.000 1.930 198 A HA -0.054 4.266 4.320 0.000 0.000 0.217 198 A C 2.141 179.731 177.584 0.011 0.000 1.175 198 A CA 1.229 53.255 52.037 -0.017 0.000 0.627 198 A CB -0.408 18.588 19.000 -0.005 0.000 0.815 198 A HN 0.557 nan 8.150 nan 0.000 0.443 199 K N -0.313 120.092 120.400 0.008 0.000 2.148 199 K HA -0.102 4.218 4.320 0.000 0.000 0.204 199 K C 1.617 178.220 176.600 0.004 0.000 1.050 199 K CA 1.507 57.799 56.287 0.008 0.000 0.942 199 K CB -0.079 32.425 32.500 0.006 0.000 0.724 199 K HN 0.567 nan 8.250 nan 0.000 0.446 200 E N -0.567 119.645 120.200 0.020 0.000 2.276 200 E HA -0.005 4.345 4.350 0.000 0.000 0.193 200 E C -0.367 176.108 176.600 -0.208 0.000 0.983 200 E CA 0.091 56.462 56.400 -0.049 0.000 0.861 200 E CB 0.263 29.973 29.700 0.016 0.000 0.817 200 E HN 0.167 nan 8.360 nan 0.000 0.485 201 W N 2.016 123.270 121.300 -0.077 0.000 2.390 201 W HA 0.302 4.962 4.660 0.000 0.000 0.312 201 W C -2.140 174.300 176.519 -0.132 0.000 1.123 201 W CA -2.088 55.183 57.345 -0.124 0.000 1.202 201 W CB 0.643 29.909 29.460 -0.324 0.000 1.251 201 W HN -0.113 nan 8.180 nan 0.000 0.511 202 P HA 0.075 nan 4.420 nan 0.000 0.275 202 P C -0.769 176.528 177.300 -0.005 0.000 1.227 202 P CA -0.448 62.666 63.100 0.024 0.000 0.781 202 P CB 0.647 32.351 31.700 0.006 0.000 0.906 203 Q N 1.148 120.897 119.800 -0.085 0.000 2.274 203 Q HA 0.116 4.456 4.340 0.000 0.000 0.280 203 Q C 0.464 176.353 176.000 -0.185 0.000 1.047 203 Q CA 0.294 55.975 55.803 -0.205 0.000 0.907 203 Q CB 0.361 28.975 28.738 -0.208 0.000 1.171 203 Q HN 0.427 nan 8.270 nan 0.000 0.381 204 S N 1.804 117.354 115.700 -0.250 0.000 2.579 204 S HA -0.004 4.467 4.470 0.000 0.000 0.275 204 S C 0.920 175.384 174.600 -0.227 0.000 1.345 204 S CA -0.455 57.615 58.200 -0.218 0.000 1.031 204 S CB 0.646 63.679 63.200 -0.277 0.000 0.892 204 S HN 0.629 nan 8.310 nan 0.000 0.529 205 K N 3.861 124.150 120.400 -0.185 0.000 2.009 205 K HA -0.093 4.227 4.320 0.000 0.000 0.210 205 K C 1.244 177.686 176.600 -0.262 0.000 1.049 205 K CA 1.866 58.057 56.287 -0.161 0.000 0.929 205 K CB -0.686 31.746 32.500 -0.114 0.000 0.714 205 K HN 0.566 nan 8.250 nan 0.000 0.440 206 N N 0.657 119.056 118.700 -0.502 0.000 2.659 206 N HA -0.193 4.547 4.740 0.000 0.000 0.199 206 N C 1.165 176.374 175.510 -0.501 0.000 1.116 206 N CA 1.329 53.891 53.050 -0.812 0.000 0.940 206 N CB -0.860 36.891 38.487 -1.226 0.000 0.962 206 N HN 0.363 nan 8.380 nan 0.000 0.451 207 C N 0.739 119.848 119.300 -0.317 0.000 2.476 207 C HA -0.011 4.449 4.460 0.000 0.000 0.278 207 C C 2.414 177.587 174.990 0.304 0.000 1.274 207 C CA -0.158 58.762 59.018 -0.164 0.000 1.713 207 C CB -0.761 26.655 27.740 -0.541 0.000 2.039 207 C HN 0.499 nan 8.230 nan 0.000 0.484 208 E N 0.240 120.601 120.200 0.269 0.000 2.181 208 E HA -0.311 4.039 4.350 0.000 0.000 0.225 208 E C 1.420 178.199 176.600 0.299 0.000 1.073 208 E CA 2.103 58.675 56.400 0.287 0.000 0.916 208 E CB -0.494 29.350 29.700 0.239 0.000 0.793 208 E HN 0.753 nan 8.360 nan 0.000 0.472 209 Y N 0.499 120.817 120.300 0.029 0.000 2.797 209 Y HA 0.026 4.576 4.550 0.000 0.000 0.307 209 Y C 0.528 176.502 175.900 0.124 0.000 1.168 209 Y CA 0.770 58.908 58.100 0.063 0.000 1.388 209 Y CB -0.433 38.051 38.460 0.041 0.000 0.985 209 Y HN 0.078 nan 8.280 nan 0.000 0.545 210 E N -0.651 119.731 120.200 0.303 0.000 2.378 210 E HA 0.164 4.514 4.350 0.000 0.000 0.283 210 E C -1.755 174.943 176.600 0.163 0.000 0.979 210 E CA -0.724 55.839 56.400 0.273 0.000 0.795 210 E CB 1.190 31.112 29.700 0.369 0.000 1.221 210 E HN -0.076 nan 8.360 nan 0.000 0.428 211 D N 4.238 124.650 120.400 0.019 0.000 2.264 211 D HA 0.254 4.894 4.640 0.000 0.000 0.250 211 D C -2.227 173.813 176.300 -0.433 0.000 1.113 211 D CA -1.258 52.663 54.000 -0.131 0.000 0.871 211 D CB 1.320 42.065 40.800 -0.092 0.000 1.167 211 D HN 0.201 nan 8.370 nan 0.000 0.447 212 P HA 0.038 nan 4.420 nan 0.000 0.270 212 P C -2.338 174.556 177.300 -0.677 0.000 1.221 212 P CA -0.619 61.633 63.100 -1.414 0.000 0.788 212 P CB -0.115 30.896 31.700 -1.148 0.000 0.904 213 P HA 0.187 nan 4.420 nan 0.000 0.280 213 P C -1.108 176.093 177.300 -0.165 0.000 1.272 213 P CA -0.353 62.630 63.100 -0.196 0.000 0.819 213 P CB 0.812 32.472 31.700 -0.066 0.000 1.122 214 N N 0.958 119.598 118.700 -0.100 0.000 2.408 214 N HA 0.123 4.863 4.740 0.000 0.000 0.280 214 N C 0.584 176.071 175.510 -0.038 0.000 1.002 214 N CA -0.459 52.545 53.050 -0.075 0.000 0.907 214 N CB 1.661 40.107 38.487 -0.068 0.000 1.161 214 N HN 0.395 nan 8.380 nan 0.000 0.488 215 E N 1.698 121.879 120.200 -0.032 0.000 2.208 215 E HA -0.246 4.104 4.350 0.000 0.000 0.202 215 E C 1.816 178.416 176.600 0.001 0.000 1.014 215 E CA 1.853 58.246 56.400 -0.012 0.000 0.819 215 E CB -0.066 29.627 29.700 -0.012 0.000 0.735 215 E HN 0.811 nan 8.360 nan 0.000 0.469 216 G N 1.584 110.382 108.800 -0.004 0.000 2.552 216 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 216 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 216 G C 0.289 175.198 174.900 0.015 0.000 1.240 216 G CA 0.441 45.544 45.100 0.004 0.000 0.796 216 G HN 0.172 nan 8.290 nan 0.000 0.568 217 D N 2.529 122.933 120.400 0.006 0.000 5.802 217 D HA -0.055 4.586 4.640 0.000 0.000 0.186 217 D C -1.750 174.579 176.300 0.049 0.000 1.265 217 D CA 0.400 54.407 54.000 0.012 0.000 0.778 217 D CB 0.341 41.138 40.800 -0.005 0.000 1.376 217 D HN 0.238 nan 8.370 nan 0.000 0.788 218 P HA 0.039 nan 4.420 nan 0.000 0.271 218 P C 0.047 177.441 177.300 0.156 0.000 1.216 218 P CA -0.618 62.547 63.100 0.109 0.000 0.776 218 P CB 0.523 32.280 31.700 0.096 0.000 0.881 219 F N 2.652 122.635 119.950 0.054 0.000 2.642 219 F HA -0.043 4.484 4.527 0.000 0.000 0.371 219 F C 0.628 176.447 175.800 0.032 0.000 1.120 219 F CA -0.011 58.023 58.000 0.057 0.000 1.331 219 F CB -0.181 38.880 39.000 0.102 0.000 1.044 219 F HN 0.257 nan 8.300 nan 0.000 0.594 220 D N 5.787 125.857 120.400 -0.550 0.000 2.453 220 D HA 0.013 4.653 4.640 0.000 0.000 0.223 220 D C 0.698 176.330 176.300 -1.114 0.000 1.183 220 D CA -0.231 53.323 54.000 -0.744 0.000 0.933 220 D CB -0.360 40.194 40.800 -0.409 0.000 1.038 220 D HN 0.491 nan 8.370 nan 0.000 0.513 221 Y N 1.819 121.672 120.300 -0.745 0.000 2.465 221 Y HA -0.028 4.522 4.550 0.000 0.000 0.289 221 Y C 1.567 177.331 175.900 -0.225 0.000 1.150 221 Y CA 0.706 58.536 58.100 -0.449 0.000 1.293 221 Y CB -0.221 38.150 38.460 -0.148 0.000 0.977 221 Y HN 0.160 nan 8.280 nan 0.000 0.556 222 K N 0.607 120.852 120.400 -0.258 0.000 2.352 222 K HA 0.376 4.696 4.320 0.000 0.000 0.194 222 K C 0.868 177.414 176.600 -0.090 0.000 1.038 222 K CA 0.284 56.516 56.287 -0.091 0.000 1.023 222 K CB 0.218 32.649 32.500 -0.115 0.000 0.840 222 K HN 0.289 nan 8.250 nan 0.000 0.519 223 A N 1.652 124.381 122.820 -0.152 0.000 2.445 223 A HA 0.081 4.401 4.320 0.000 0.000 0.242 223 A C -0.095 177.473 177.584 -0.027 0.000 1.075 223 A CA 0.282 52.262 52.037 -0.095 0.000 0.777 223 A CB 0.345 19.277 19.000 -0.113 0.000 1.013 223 A HN 0.138 nan 8.150 nan 0.000 0.493 224 Q N -0.476 119.308 119.800 -0.027 0.000 2.552 224 Q HA 0.628 4.968 4.340 0.000 0.000 0.289 224 Q C -0.737 175.222 176.000 -0.069 0.000 1.097 224 Q CA -0.884 54.915 55.803 -0.006 0.000 0.812 224 Q CB 2.361 31.104 28.738 0.008 0.000 1.460 224 Q HN 0.872 nan 8.270 nan 0.000 0.452 225 A N 1.258 124.023 122.820 -0.092 0.000 2.260 225 A HA 0.388 4.708 4.320 0.000 0.000 0.312 225 A C -0.386 177.039 177.584 -0.264 0.000 1.321 225 A CA -0.318 51.557 52.037 -0.270 0.000 0.928 225 A CB -0.228 18.538 19.000 -0.389 0.000 1.158 225 A HN 0.776 nan 8.150 nan 0.000 0.542 226 D N 0.315 120.474 120.400 -0.401 0.000 2.514 226 D HA 0.151 4.791 4.640 0.000 0.000 0.225 226 D C -0.106 175.952 176.300 -0.404 0.000 1.159 226 D CA 0.315 54.165 54.000 -0.249 0.000 0.823 226 D CB 0.499 41.230 40.800 -0.115 0.000 1.097 226 D HN 0.234 nan 8.370 nan 0.000 0.519 227 T N 0.182 114.250 114.554 -0.809 0.000 3.109 227 T HA 0.457 4.807 4.350 0.000 0.000 0.311 227 T C -1.496 172.515 174.700 -1.148 0.000 1.011 227 T CA -0.468 61.182 62.100 -0.750 0.000 1.026 227 T CB 0.929 69.542 68.868 -0.425 0.000 1.047 227 T HN -0.033 nan 8.240 nan 0.000 0.448 228 F N 2.162 121.786 119.950 -0.542 0.000 2.445 228 F HA 0.379 4.906 4.527 0.000 0.000 0.348 228 F C -0.302 175.099 175.800 -0.665 0.000 1.125 228 F CA -1.215 56.442 58.000 -0.572 0.000 0.983 228 F CB 0.998 39.698 39.000 -0.500 0.000 1.198 228 F HN 0.580 nan 8.300 nan 0.000 0.436 229 Y N 4.026 124.234 120.300 -0.155 0.000 2.532 229 Y HA 0.224 4.774 4.550 0.000 0.000 0.337 229 Y C 0.653 176.355 175.900 -0.330 0.000 1.274 229 Y CA -0.563 57.396 58.100 -0.235 0.000 1.817 229 Y CB -0.594 37.726 38.460 -0.233 0.000 1.769 229 Y HN 0.447 nan 8.280 nan 0.000 0.447 230 M N 1.541 120.872 119.600 -0.448 0.000 2.114 230 M HA 0.279 4.760 4.480 0.000 0.000 0.280 230 M C 0.201 176.146 176.300 -0.592 0.000 1.209 230 M CA -0.346 54.576 55.300 -0.631 0.000 1.044 230 M CB 0.691 32.723 32.600 -0.947 0.000 1.404 230 M HN 0.456 nan 8.290 nan 0.000 0.499 231 N N 0.277 118.732 118.700 -0.409 0.000 4.190 231 N HA 0.181 4.921 4.740 0.000 0.000 0.184 231 N C -2.494 173.012 175.510 -0.007 0.000 1.230 231 N CA -0.057 52.915 53.050 -0.130 0.000 0.927 231 N CB 0.830 39.282 38.487 -0.059 0.000 1.653 231 N HN 0.441 nan 8.380 nan 0.000 0.832 232 V N 2.271 122.244 119.914 0.097 0.000 2.547 232 V HA 0.593 4.713 4.120 0.000 0.000 0.299 232 V C 0.278 176.436 176.094 0.107 0.000 1.040 232 V CA -0.632 61.744 62.300 0.128 0.000 0.913 232 V CB 1.843 33.802 31.823 0.226 0.000 0.992 232 V HN 0.624 nan 8.190 nan 0.000 0.449 233 E N 2.425 122.675 120.200 0.083 0.000 2.248 233 E HA 0.624 4.974 4.350 0.000 0.000 0.267 233 E C -1.151 175.487 176.600 0.063 0.000 0.877 233 E CA -0.382 56.058 56.400 0.066 0.000 0.759 233 E CB 2.083 31.812 29.700 0.049 0.000 1.182 233 E HN 0.667 nan 8.360 nan 0.000 0.418 234 S N 2.751 118.485 115.700 0.057 0.000 2.568 234 S HA 0.278 4.748 4.470 0.000 0.000 0.302 234 S C 0.247 174.873 174.600 0.043 0.000 1.082 234 S CA -0.476 57.755 58.200 0.053 0.000 1.009 234 S CB 1.768 65.001 63.200 0.054 0.000 1.069 234 S HN 0.566 nan 8.310 nan 0.000 0.500 235 V N 2.986 122.924 119.914 0.041 0.000 3.174 235 V HA 0.449 4.569 4.120 0.000 0.000 0.254 235 V C 1.237 177.349 176.094 0.030 0.000 1.120 235 V CA 1.790 64.109 62.300 0.032 0.000 1.114 235 V CB -0.253 31.587 31.823 0.029 0.000 0.756 235 V HN 1.528 nan 8.190 nan 0.000 0.467 236 G N 0.140 108.961 108.800 0.035 0.000 2.227 236 G HA2 -0.235 3.725 3.960 0.000 0.000 0.168 236 G HA3 -0.235 3.725 3.960 0.000 0.000 0.168 236 G C 0.982 175.904 174.900 0.037 0.000 1.006 236 G CA 0.767 45.888 45.100 0.035 0.000 0.684 236 G HN 1.116 nan 8.290 nan 0.000 0.489 237 S N -0.774 114.950 115.700 0.039 0.000 2.515 237 S HA 0.493 4.963 4.470 0.000 0.000 0.231 237 S C 0.648 175.274 174.600 0.044 0.000 0.987 237 S CA 0.916 59.141 58.200 0.042 0.000 0.936 237 S CB 0.507 63.735 63.200 0.046 0.000 0.766 237 S HN 0.638 nan 8.310 nan 0.000 0.528 238 I N 2.658 123.254 120.570 0.043 0.000 2.607 238 I HA 0.402 4.572 4.170 0.000 0.000 0.290 238 I C -2.552 173.588 176.117 0.039 0.000 1.129 238 I CA -2.441 58.883 61.300 0.040 0.000 1.042 238 I CB 2.742 40.768 38.000 0.043 0.000 1.242 238 I HN -0.080 nan 8.210 nan 0.000 0.421 239 P HA 0.096 nan 4.420 nan 0.000 0.272 239 P C 0.898 178.220 177.300 0.036 0.000 1.240 239 P CA -0.245 62.875 63.100 0.033 0.000 0.791 239 P CB 1.109 32.825 31.700 0.027 0.000 0.978 240 V N 1.070 121.008 119.914 0.040 0.000 2.233 240 V HA -0.270 3.850 4.120 0.000 0.000 0.247 240 V C 2.403 178.523 176.094 0.042 0.000 1.050 240 V CA 2.565 64.894 62.300 0.050 0.000 1.010 240 V CB -1.727 30.132 31.823 0.061 0.000 0.637 240 V HN 0.605 nan 8.190 nan 0.000 0.444 241 D N -0.184 120.230 120.400 0.025 0.000 2.203 241 D HA -0.285 4.355 4.640 0.000 0.000 0.199 241 D C 1.945 178.242 176.300 -0.005 0.000 0.997 241 D CA 1.428 55.424 54.000 -0.005 0.000 0.863 241 D CB -0.453 40.339 40.800 -0.013 0.000 0.928 241 D HN 0.405 nan 8.370 nan 0.000 0.458 242 Q N 0.254 120.061 119.800 0.011 0.000 2.297 242 Q HA 0.026 4.366 4.340 0.000 0.000 0.204 242 Q C 2.550 178.565 176.000 0.025 0.000 0.962 242 Q CA 0.125 55.935 55.803 0.013 0.000 0.879 242 Q CB -0.138 28.610 28.738 0.018 0.000 0.947 242 Q HN 0.316 nan 8.270 nan 0.000 0.462 243 V N -0.112 119.825 119.914 0.040 0.000 2.358 243 V HA -0.201 3.919 4.120 0.000 0.000 0.246 243 V C 2.325 178.452 176.094 0.055 0.000 1.047 243 V CA 1.305 63.638 62.300 0.055 0.000 1.035 243 V CB -0.473 31.395 31.823 0.074 0.000 0.658 243 V HN 0.096 nan 8.190 nan 0.000 0.452 244 V N -0.818 119.123 119.914 0.045 0.000 2.307 244 V HA -0.180 3.940 4.120 0.000 0.000 0.245 244 V C 2.348 178.443 176.094 0.001 0.000 1.045 244 V CA 1.791 64.107 62.300 0.027 0.000 1.024 244 V CB -0.320 31.476 31.823 -0.045 0.000 0.651 244 V HN 0.382 nan 8.190 nan 0.000 0.449 245 V N -0.419 119.488 119.914 -0.012 0.000 2.407 245 V HA -0.124 3.996 4.120 0.000 0.000 0.245 245 V C 2.566 178.659 176.094 -0.001 0.000 1.041 245 V CA 1.694 63.982 62.300 -0.019 0.000 1.040 245 V CB -0.544 31.265 31.823 -0.023 0.000 0.671 245 V HN 0.435 nan 8.190 nan 0.000 0.455 246 R N -0.090 120.415 120.500 0.008 0.000 2.189 246 R HA -0.031 4.309 4.340 0.000 0.000 0.218 246 R C 2.306 178.619 176.300 0.021 0.000 1.074 246 R CA 1.031 57.139 56.100 0.014 0.000 0.991 246 R CB -0.590 29.720 30.300 0.017 0.000 0.883 246 R HN 0.589 nan 8.270 nan 0.000 0.457 247 G N 1.725 110.542 108.800 0.028 0.000 2.453 247 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 247 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 247 G C 1.279 176.196 174.900 0.027 0.000 1.201 247 G CA 0.545 45.667 45.100 0.036 0.000 0.784 247 G HN 0.054 nan 8.290 nan 0.000 0.545 248 I N 1.734 122.316 120.570 0.020 0.000 2.208 248 I HA -0.143 4.028 4.170 0.000 0.000 0.245 248 I C 2.221 178.343 176.117 0.009 0.000 1.097 248 I CA 1.495 62.802 61.300 0.012 0.000 1.363 248 I CB -1.233 36.767 38.000 -0.001 0.000 1.051 248 I HN 0.215 nan 8.210 nan 0.000 0.413 249 D N 0.246 120.651 120.400 0.008 0.000 2.178 249 D HA -0.142 4.499 4.640 0.000 0.000 0.202 249 D C 2.033 178.340 176.300 0.011 0.000 0.974 249 D CA 1.356 55.360 54.000 0.007 0.000 0.841 249 D CB 0.256 41.059 40.800 0.004 0.000 0.953 249 D HN 0.217 nan 8.370 nan 0.000 0.478 250 T N 0.320 114.883 114.554 0.015 0.000 2.777 250 T HA -0.102 4.248 4.350 0.000 0.000 0.266 250 T C 1.673 176.381 174.700 0.013 0.000 1.040 250 T CA 0.311 62.422 62.100 0.017 0.000 1.141 250 T CB -0.209 68.673 68.868 0.023 0.000 0.868 250 T HN 0.063 nan 8.240 nan 0.000 0.444 251 L N 1.723 122.953 121.223 0.013 0.000 1.971 251 L HA -0.154 4.186 4.340 0.000 0.000 0.215 251 L C 2.677 179.551 176.870 0.006 0.000 1.072 251 L CA 1.914 56.760 54.840 0.009 0.000 0.758 251 L CB -1.200 40.865 42.059 0.009 0.000 0.889 251 L HN 0.360 nan 8.230 nan 0.000 0.433 252 Q N -0.735 119.069 119.800 0.007 0.000 2.135 252 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 252 Q C 2.099 178.102 176.000 0.005 0.000 0.981 252 Q CA 1.936 57.742 55.803 0.005 0.000 0.856 252 Q CB -0.109 28.632 28.738 0.004 0.000 0.902 252 Q HN 0.480 nan 8.270 nan 0.000 0.425 253 K N 0.150 120.554 120.400 0.007 0.000 2.148 253 K HA -0.104 4.216 4.320 0.000 0.000 0.204 253 K C 2.101 178.704 176.600 0.004 0.000 1.050 253 K CA 1.312 57.604 56.287 0.007 0.000 0.942 253 K CB 0.108 32.615 32.500 0.011 0.000 0.724 253 K HN 0.184 nan 8.250 nan 0.000 0.446 254 K N 0.411 120.813 120.400 0.003 0.000 2.025 254 K HA -0.079 4.241 4.320 0.000 0.000 0.207 254 K C 1.934 178.532 176.600 -0.002 0.000 1.049 254 K CA 1.110 57.396 56.287 -0.001 0.000 0.933 254 K CB -0.053 32.446 32.500 -0.003 0.000 0.714 254 K HN -0.098 nan 8.250 nan 0.000 0.438 255 V N 1.147 121.061 119.914 -0.000 0.000 2.720 255 V HA -0.223 3.897 4.120 0.000 0.000 0.256 255 V C 2.085 178.179 176.094 -0.000 0.000 1.082 255 V CA 1.974 64.274 62.300 -0.001 0.000 1.101 255 V CB -0.523 31.300 31.823 0.001 0.000 0.693 255 V HN 0.365 nan 8.190 nan 0.000 0.479 256 A N 0.199 123.019 122.820 0.001 0.000 2.030 256 A HA -0.047 4.274 4.320 0.000 0.000 0.215 256 A C 2.403 179.987 177.584 0.001 0.000 1.164 256 A CA 1.166 53.204 52.037 0.002 0.000 0.697 256 A CB -0.388 18.614 19.000 0.003 0.000 0.827 256 A HN 0.618 nan 8.150 nan 0.000 0.457 257 S N -0.340 115.359 115.700 -0.001 0.000 2.515 257 S HA 0.001 4.471 4.470 0.000 0.000 0.231 257 S C 1.646 176.244 174.600 -0.004 0.000 0.987 257 S CA 1.049 59.247 58.200 -0.002 0.000 0.936 257 S CB -0.569 62.628 63.200 -0.005 0.000 0.766 257 S HN 0.438 nan 8.310 nan 0.000 0.528 258 I N 0.951 121.519 120.570 -0.003 0.000 2.296 258 I HA -0.008 4.162 4.170 0.000 0.000 0.242 258 I C 2.345 178.461 176.117 -0.002 0.000 1.087 258 I CA 0.727 62.025 61.300 -0.004 0.000 1.393 258 I CB -0.296 37.702 38.000 -0.004 0.000 1.093 258 I HN 0.241 nan 8.210 nan 0.000 0.421 259 L N 0.311 121.534 121.223 -0.001 0.000 2.089 259 L HA -0.256 4.084 4.340 0.000 0.000 0.213 259 L C 2.516 179.386 176.870 0.000 0.000 1.079 259 L CA 1.204 56.044 54.840 -0.000 0.000 0.758 259 L CB -0.695 41.365 42.059 0.001 0.000 0.891 259 L HN 0.364 nan 8.230 nan 0.000 0.433 260 L N -0.543 120.680 121.223 0.000 0.000 2.376 260 L HA 0.002 4.342 4.340 0.000 0.000 0.219 260 L C 2.039 178.909 176.870 -0.000 0.000 1.133 260 L CA 1.764 56.604 54.840 0.001 0.000 0.816 260 L CB -0.393 41.667 42.059 0.002 0.000 0.933 260 L HN 0.095 nan 8.230 nan 0.000 0.449 261 A N -1.542 121.277 122.820 -0.001 0.000 2.259 261 A HA 0.266 4.586 4.320 0.000 0.000 0.213 261 A C 1.959 179.542 177.584 -0.002 0.000 1.209 261 A CA 0.097 52.132 52.037 -0.002 0.000 0.910 261 A CB -0.247 18.750 19.000 -0.004 0.000 0.946 261 A HN 0.364 nan 8.150 nan 0.000 0.497 262 L N -0.319 120.903 121.223 -0.002 0.000 1.956 262 L HA -0.221 4.120 4.340 0.000 0.000 0.216 262 L C 2.699 179.569 176.870 -0.000 0.000 1.073 262 L CA 2.090 56.929 54.840 -0.001 0.000 0.762 262 L CB -1.257 40.802 42.059 -0.001 0.000 0.889 262 L HN 0.334 nan 8.230 nan 0.000 0.433 263 T N -1.105 113.449 114.554 0.000 0.000 2.668 263 T HA -0.382 3.968 4.350 0.000 0.000 0.265 263 T C 1.714 176.414 174.700 0.001 0.000 1.041 263 T CA 2.086 64.186 62.100 0.001 0.000 1.160 263 T CB -0.302 68.567 68.868 0.001 0.000 0.857 263 T HN 0.271 nan 8.240 nan 0.000 0.455 264 Q N -0.815 118.985 119.800 0.000 0.000 2.415 264 Q HA 0.303 4.643 4.340 0.000 0.000 0.206 264 Q C 1.789 177.789 176.000 -0.000 0.000 0.946 264 Q CA 0.296 56.099 55.803 0.001 0.000 0.951 264 Q CB -0.073 28.665 28.738 0.001 0.000 1.026 264 Q HN 0.505 nan 8.270 nan 0.000 0.510 265 M N -0.393 119.207 119.600 -0.000 0.000 2.501 265 M HA 0.043 4.523 4.480 0.000 0.000 0.261 265 M C -0.077 176.223 176.300 -0.000 0.000 1.129 265 M CA 0.230 55.530 55.300 -0.001 0.000 1.126 265 M CB 0.534 33.134 32.600 -0.001 0.000 1.359 265 M HN 0.105 nan 8.290 nan 0.000 0.471 266 D N -0.198 120.202 120.400 0.000 0.000 2.376 266 D HA 0.245 4.886 4.640 0.000 0.000 0.281 266 D C 0.552 176.852 176.300 0.001 0.000 1.215 266 D CA -0.230 53.770 54.000 0.000 0.000 1.062 266 D CB -0.070 40.730 40.800 0.001 0.000 1.124 266 D HN 0.070 nan 8.370 nan 0.000 0.550 267 Q N -1.316 118.484 119.800 0.001 0.000 1.254 267 Q HA -0.144 4.196 4.340 0.000 0.000 0.302 267 Q C -0.935 175.065 176.000 0.001 0.000 0.983 267 Q CA 1.351 57.155 55.803 0.001 0.000 0.783 267 Q CB -0.918 27.821 28.738 0.002 0.000 3.906 267 Q HN 0.485 nan 8.270 nan 0.000 0.494 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683