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 3djd_1_B DATA FIRST_RESID 3 DATA SEQUENCE VTKSSSLLIV GAGTWGTSTA LHLARRGYTN VTVLDPYPVP SAISAGNDVN DATA SEQUENCE KVISSXXXXX XXXXIEVNEI LAEEAFNGWK NDPLFKPYYH DTGLLXSACS DATA SEQUENCE QEGLDRLXXX XXXXXXXNLV ELTRPEQFRK LAPEGVLQGD FPGWKGYFAR DATA SEQUENCE SGAGWAHARN ALVAAAREAQ RXGVKFVTGT PQGRVVTLIF ENNDVKGAVT DATA SEQUENCE ADGKIWRAER TFLCAGASAG QFLDFKNQLR PTAWTLVHIA LKPEERALYK DATA SEQUENCE NIPVIFNIER GFFFEPDEER GEIKICDEHP GYTNXVQSAD GTXXSIPFEK DATA SEQUENCE TQIPKEAETR VRALLKETXP QLADRPFSFA RICWCADTAN REFLIDRHPQ DATA SEQUENCE YHSLVLGCGA SGRGFKYLPS IGNLIVDAXE GKVPQKIHEL IKWNPDIAAN DATA SEQUENCE RNWRDTLGRF GGPNRVXDFH DVKEWTNVQY RDISKL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.167 176.094 0.121 0.000 1.182 3 V CA 0.000 62.366 62.300 0.110 0.000 1.235 3 V CB 0.000 31.903 31.823 0.133 0.000 1.184 4 T N 0.484 115.114 114.554 0.128 0.000 2.910 4 T HA 0.541 4.891 4.350 0.000 0.000 0.287 4 T C 0.669 175.431 174.700 0.103 0.000 1.050 4 T CA -0.776 61.373 62.100 0.080 0.000 1.011 4 T CB 2.135 71.026 68.868 0.038 0.000 1.195 4 T HN 0.418 nan 8.240 nan 0.000 0.540 5 K N 0.768 121.120 120.400 -0.080 0.000 2.281 5 K HA -0.051 4.270 4.320 0.000 0.000 0.203 5 K C 2.161 178.783 176.600 0.037 0.000 1.046 5 K CA 1.515 57.664 56.287 -0.230 0.000 0.938 5 K CB -0.501 31.801 32.500 -0.329 0.000 0.737 5 K HN 0.785 nan 8.250 nan 0.000 0.458 6 S N -0.532 115.203 115.700 0.058 0.000 2.575 6 S HA 0.101 4.571 4.470 0.000 0.000 0.215 6 S C 0.672 175.335 174.600 0.105 0.000 0.966 6 S CA -0.512 57.733 58.200 0.075 0.000 0.911 6 S CB 0.159 63.383 63.200 0.040 0.000 0.780 6 S HN -0.069 nan 8.310 nan 0.000 0.514 7 S N 3.605 119.392 115.700 0.144 0.000 2.560 7 S HA 0.266 4.736 4.470 0.000 0.000 0.284 7 S C 0.476 175.144 174.600 0.114 0.000 1.327 7 S CA -0.245 58.029 58.200 0.122 0.000 1.055 7 S CB 0.567 63.849 63.200 0.136 0.000 0.868 7 S HN 0.719 nan 8.310 nan 0.000 0.506 8 S N 3.495 119.242 115.700 0.078 0.000 2.481 8 S HA 0.360 4.830 4.470 0.000 0.000 0.282 8 S C -0.361 174.274 174.600 0.059 0.000 1.243 8 S CA -0.647 57.595 58.200 0.069 0.000 1.078 8 S CB -0.496 62.740 63.200 0.060 0.000 0.916 8 S HN 0.514 nan 8.310 nan 0.000 0.495 9 L N 3.230 124.490 121.223 0.061 0.000 2.346 9 L HA 0.674 5.014 4.340 0.000 0.000 0.274 9 L C -0.673 176.227 176.870 0.050 0.000 1.007 9 L CA -1.086 53.798 54.840 0.074 0.000 0.818 9 L CB 1.760 43.875 42.059 0.093 0.000 1.284 9 L HN 0.580 nan 8.230 nan 0.000 0.424 10 L N 3.913 125.180 121.223 0.074 0.000 2.385 10 L HA 0.629 4.969 4.340 0.000 0.000 0.273 10 L C -1.009 175.891 176.870 0.051 0.000 0.990 10 L CA -0.014 54.821 54.840 -0.008 0.000 0.821 10 L CB 1.770 43.804 42.059 -0.041 0.000 1.279 10 L HN 0.399 nan 8.230 nan 0.000 0.412 11 I N 5.422 125.946 120.570 -0.077 0.000 2.389 11 I HA 0.383 4.553 4.170 0.000 0.000 0.288 11 I C -0.706 175.328 176.117 -0.138 0.000 0.999 11 I CA -0.930 60.335 61.300 -0.058 0.000 1.129 11 I CB 1.991 39.885 38.000 -0.176 0.000 1.288 11 I HN 0.221 nan 8.210 nan 0.000 0.444 12 V N 5.781 125.637 119.914 -0.097 0.000 2.353 12 V HA 0.692 4.812 4.120 0.000 0.000 0.264 12 V C 0.516 176.563 176.094 -0.079 0.000 1.049 12 V CA -0.248 61.953 62.300 -0.164 0.000 0.896 12 V CB 0.348 32.009 31.823 -0.269 0.000 1.025 12 V HN 1.061 nan 8.190 nan 0.000 0.475 13 G N 4.247 113.009 108.800 -0.063 0.000 3.367 13 G HA2 0.253 4.213 3.960 0.000 0.000 0.686 13 G HA3 0.253 4.213 3.960 0.000 0.000 0.686 13 G C -0.090 174.836 174.900 0.043 0.000 1.146 13 G CA -0.306 44.808 45.100 0.023 0.000 0.913 13 G HN 1.356 nan 8.290 nan 0.000 0.554 14 A N 1.746 124.625 122.820 0.098 0.000 2.684 14 A HA 0.748 5.068 4.320 0.000 0.000 0.288 14 A C 1.550 179.257 177.584 0.206 0.000 1.337 14 A CA 1.251 53.403 52.037 0.191 0.000 0.946 14 A CB -0.245 18.944 19.000 0.314 0.000 1.093 14 A HN 2.054 nan 8.150 nan 0.000 0.543 15 G N -0.691 108.209 108.800 0.167 0.000 2.546 15 G HA2 0.299 4.259 3.960 0.000 0.000 0.239 15 G HA3 0.299 4.259 3.960 0.000 0.000 0.239 15 G C 1.075 176.106 174.900 0.218 0.000 1.476 15 G CA 0.771 45.975 45.100 0.175 0.000 1.064 15 G HN 0.204 nan 8.290 nan 0.000 0.561 16 T N -0.354 114.346 114.554 0.242 0.000 2.652 16 T HA -0.146 4.204 4.350 0.000 0.000 0.267 16 T C 1.978 176.905 174.700 0.379 0.000 1.039 16 T CA 1.765 64.050 62.100 0.310 0.000 1.153 16 T CB -0.213 68.860 68.868 0.341 0.000 0.863 16 T HN 0.451 nan 8.240 nan 0.000 0.428 17 W N 1.177 122.492 121.300 0.025 0.000 2.494 17 W HA 0.359 5.019 4.660 0.000 0.000 0.286 17 W C 2.705 179.215 176.519 -0.014 0.000 1.218 17 W CA -0.189 57.145 57.345 -0.018 0.000 1.313 17 W CB -1.366 28.070 29.460 -0.039 0.000 1.105 17 W HN 0.365 nan 8.180 nan 0.000 0.561 18 G N -0.318 108.619 108.800 0.228 0.000 2.418 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 18 G C 1.517 176.452 174.900 0.058 0.000 1.158 18 G CA 1.820 46.974 45.100 0.091 0.000 0.771 18 G HN 0.190 nan 8.290 nan 0.000 0.545 19 T N 0.512 115.157 114.554 0.153 0.000 2.777 19 T HA -0.117 4.233 4.350 0.000 0.000 0.266 19 T C 2.660 177.433 174.700 0.122 0.000 1.040 19 T CA 1.568 63.788 62.100 0.199 0.000 1.141 19 T CB -0.318 68.697 68.868 0.245 0.000 0.868 19 T HN 0.308 nan 8.240 nan 0.000 0.444 20 S N 0.368 116.127 115.700 0.098 0.000 2.370 20 S HA -0.157 4.313 4.470 0.000 0.000 0.226 20 S C 2.203 176.839 174.600 0.060 0.000 1.033 20 S CA 1.881 60.121 58.200 0.067 0.000 1.011 20 S CB -0.693 62.496 63.200 -0.019 0.000 0.852 20 S HN 0.554 nan 8.310 nan 0.000 0.457 21 T N 1.973 116.504 114.554 -0.038 0.000 2.777 21 T HA 0.028 4.378 4.350 0.000 0.000 0.266 21 T C 2.076 176.657 174.700 -0.198 0.000 1.040 21 T CA 1.242 63.238 62.100 -0.173 0.000 1.141 21 T CB -0.723 67.944 68.868 -0.337 0.000 0.868 21 T HN 0.515 nan 8.240 nan 0.000 0.444 22 A N 1.591 124.319 122.820 -0.154 0.000 1.873 22 A HA -0.091 4.229 4.320 0.000 0.000 0.218 22 A C 2.265 179.819 177.584 -0.051 0.000 1.193 22 A CA 1.690 53.652 52.037 -0.125 0.000 0.629 22 A CB -1.015 17.953 19.000 -0.053 0.000 0.826 22 A HN 0.413 nan 8.150 nan 0.000 0.447 23 L N -0.788 120.416 121.223 -0.032 0.000 1.989 23 L HA -0.216 4.124 4.340 0.000 0.000 0.211 23 L C 2.416 179.173 176.870 -0.188 0.000 1.071 23 L CA 2.466 57.237 54.840 -0.115 0.000 0.749 23 L CB -0.775 41.176 42.059 -0.181 0.000 0.890 23 L HN 0.543 nan 8.230 nan 0.000 0.431 24 H N -0.784 118.272 119.070 -0.025 0.000 2.428 24 H HA -0.032 4.524 4.556 0.000 0.000 0.296 24 H C 2.372 177.703 175.328 0.005 0.000 1.062 24 H CA 1.650 57.684 56.048 -0.022 0.000 1.350 24 H CB -0.102 29.627 29.762 -0.055 0.000 1.403 24 H HN 0.369 nan 8.280 nan 0.000 0.533 25 L N 0.255 121.505 121.223 0.045 0.000 2.012 25 L HA -0.187 4.153 4.340 0.000 0.000 0.210 25 L C 2.888 179.870 176.870 0.187 0.000 1.073 25 L CA 1.165 56.051 54.840 0.076 0.000 0.748 25 L CB -0.468 41.506 42.059 -0.141 0.000 0.891 25 L HN 0.215 nan 8.230 nan 0.000 0.431 26 A N -0.175 122.693 122.820 0.080 0.000 1.898 26 A HA -0.189 4.131 4.320 0.000 0.000 0.216 26 A C 2.361 179.979 177.584 0.057 0.000 1.181 26 A CA 1.379 53.458 52.037 0.071 0.000 0.620 26 A CB -0.467 18.554 19.000 0.035 0.000 0.819 26 A HN 0.315 nan 8.150 nan 0.000 0.442 27 R N -0.853 119.670 120.500 0.037 0.000 2.120 27 R HA -0.026 4.314 4.340 0.000 0.000 0.234 27 R C 1.765 178.102 176.300 0.061 0.000 1.123 27 R CA 1.283 57.403 56.100 0.033 0.000 0.975 27 R CB -0.164 30.148 30.300 0.020 0.000 0.866 27 R HN 0.416 nan 8.270 nan 0.000 0.446 28 R N -0.736 119.830 120.500 0.110 0.000 2.334 28 R HA 0.087 4.427 4.340 0.000 0.000 0.220 28 R C 0.757 177.054 176.300 -0.006 0.000 0.917 28 R CA 0.511 56.670 56.100 0.098 0.000 1.073 28 R CB 0.830 31.246 30.300 0.193 0.000 1.056 28 R HN 0.397 nan 8.270 nan 0.000 0.506 29 G N -0.429 108.368 108.800 -0.004 0.000 2.179 29 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 29 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 29 G C -0.277 174.547 174.900 -0.128 0.000 0.990 29 G CA -0.583 44.462 45.100 -0.091 0.000 0.646 29 G HN 0.249 nan 8.290 nan 0.000 0.517 30 Y N 1.576 121.885 120.300 0.015 0.000 2.442 30 Y HA 0.383 4.933 4.550 0.000 0.000 0.330 30 Y C 1.983 177.891 175.900 0.013 0.000 1.129 30 Y CA 1.198 59.309 58.100 0.018 0.000 1.365 30 Y CB 1.212 39.686 38.460 0.023 0.000 1.233 30 Y HN 0.212 nan 8.280 nan 0.000 0.529 31 T N -2.429 112.215 114.554 0.149 0.000 3.040 31 T HA 0.145 4.495 4.350 0.000 0.000 0.266 31 T C 0.277 175.029 174.700 0.086 0.000 1.005 31 T CA -0.209 61.944 62.100 0.088 0.000 0.906 31 T CB -0.020 68.876 68.868 0.048 0.000 1.082 31 T HN 0.428 nan 8.240 nan 0.000 0.531 32 N N 1.396 120.162 118.700 0.109 0.000 2.765 32 N HA 0.358 5.098 4.740 0.000 0.000 0.277 32 N C -1.612 173.938 175.510 0.067 0.000 1.750 32 N CA -0.227 52.873 53.050 0.084 0.000 0.827 32 N CB 1.028 39.568 38.487 0.087 0.000 1.200 32 N HN 0.145 nan 8.380 nan 0.000 0.494 33 V N 0.831 120.765 119.914 0.032 0.000 2.495 33 V HA 0.606 4.726 4.120 0.000 0.000 0.298 33 V C 0.105 176.148 176.094 -0.085 0.000 1.031 33 V CA -0.450 61.831 62.300 -0.033 0.000 0.871 33 V CB 1.819 33.602 31.823 -0.067 0.000 0.988 33 V HN 0.301 nan 8.190 nan 0.000 0.432 34 T N 3.772 118.246 114.554 -0.133 0.000 2.861 34 T HA 0.648 4.998 4.350 0.000 0.000 0.287 34 T C -0.669 173.816 174.700 -0.358 0.000 1.003 34 T CA -0.435 61.534 62.100 -0.219 0.000 0.977 34 T CB 1.864 70.641 68.868 -0.152 0.000 0.996 34 T HN 0.365 nan 8.240 nan 0.000 0.448 35 V N 4.305 123.913 119.914 -0.511 0.000 2.495 35 V HA 0.568 4.688 4.120 0.000 0.000 0.298 35 V C -0.540 175.291 176.094 -0.439 0.000 1.031 35 V CA -0.883 61.089 62.300 -0.546 0.000 0.871 35 V CB 1.587 32.857 31.823 -0.921 0.000 0.988 35 V HN 0.704 nan 8.190 nan 0.000 0.432 36 L N 4.125 125.130 121.223 -0.363 0.000 2.341 36 L HA 0.743 5.084 4.340 0.000 0.000 0.278 36 L C -0.771 176.015 176.870 -0.140 0.000 1.005 36 L CA -0.244 54.406 54.840 -0.316 0.000 0.818 36 L CB 1.878 43.669 42.059 -0.446 0.000 1.259 36 L HN 0.607 nan 8.230 nan 0.000 0.418 37 D N 3.676 124.050 120.400 -0.044 0.000 2.927 37 D HA 0.236 4.876 4.640 0.000 0.000 0.219 37 D C -2.306 174.051 176.300 0.094 0.000 1.248 37 D CA -1.275 52.764 54.000 0.064 0.000 0.861 37 D CB 3.633 44.512 40.800 0.131 0.000 1.677 37 D HN 0.138 nan 8.370 nan 0.000 0.511 38 P HA -0.012 nan 4.420 nan 0.000 0.230 38 P C -0.296 176.967 177.300 -0.061 0.000 1.158 38 P CA 0.626 63.753 63.100 0.046 0.000 0.769 38 P CB 0.247 31.984 31.700 0.062 0.000 0.807 39 Y N 0.395 120.735 120.300 0.066 0.000 2.485 39 Y HA 0.438 4.988 4.550 0.000 0.000 0.345 39 Y C -2.009 173.935 175.900 0.072 0.000 0.998 39 Y CA -3.120 55.022 58.100 0.070 0.000 1.059 39 Y CB 1.341 39.847 38.460 0.077 0.000 1.234 39 Y HN -0.235 nan 8.280 nan 0.000 0.461 40 P HA 0.024 nan 4.420 nan 0.000 0.271 40 P C -0.577 176.809 177.300 0.144 0.000 1.218 40 P CA -0.104 63.082 63.100 0.144 0.000 0.780 40 P CB 0.871 32.634 31.700 0.105 0.000 0.901 41 V N 4.687 124.658 119.914 0.095 0.000 2.585 41 V HA 0.095 4.215 4.120 0.000 0.000 0.296 41 V C -1.532 174.585 176.094 0.039 0.000 1.035 41 V CA -0.765 61.570 62.300 0.059 0.000 1.084 41 V CB -0.175 31.630 31.823 -0.030 0.000 0.953 41 V HN 0.622 nan 8.190 nan 0.000 0.483 42 P HA 0.220 nan 4.420 nan 0.000 0.292 42 P C -0.356 176.991 177.300 0.078 0.000 1.287 42 P CA -0.304 62.837 63.100 0.069 0.000 0.800 42 P CB 1.339 33.075 31.700 0.060 0.000 0.945 43 S N 2.332 118.081 115.700 0.082 0.000 2.549 43 S HA 0.221 4.691 4.470 0.000 0.000 0.286 43 S C 1.620 176.167 174.600 -0.088 0.000 1.314 43 S CA 0.065 58.286 58.200 0.034 0.000 1.062 43 S CB -0.034 63.172 63.200 0.010 0.000 0.865 43 S HN 0.494 nan 8.310 nan 0.000 0.498 44 A N 4.634 127.337 122.820 -0.196 0.000 2.067 44 A HA 0.031 4.351 4.320 0.000 0.000 0.219 44 A C 1.696 179.135 177.584 -0.241 0.000 1.158 44 A CA 1.364 53.306 52.037 -0.158 0.000 0.661 44 A CB -0.729 18.260 19.000 -0.018 0.000 0.801 44 A HN 1.081 nan 8.150 nan 0.000 0.452 45 I N -3.706 116.574 120.570 -0.483 0.000 3.928 45 I HA 0.261 4.431 4.170 0.000 0.000 0.335 45 I C 0.667 176.743 176.117 -0.069 0.000 1.325 45 I CA -0.129 61.023 61.300 -0.247 0.000 1.107 45 I CB 0.163 37.971 38.000 -0.320 0.000 1.014 45 I HN 0.080 nan 8.210 nan 0.000 0.400 46 S N 1.581 117.253 115.700 -0.046 0.000 2.528 46 S HA 0.504 4.974 4.470 0.000 0.000 0.277 46 S C 1.447 176.104 174.600 0.094 0.000 1.297 46 S CA 0.174 58.406 58.200 0.053 0.000 1.052 46 S CB 1.400 64.650 63.200 0.085 0.000 0.917 46 S HN 0.489 nan 8.310 nan 0.000 0.492 47 A N 4.251 127.149 122.820 0.131 0.000 2.121 47 A HA 0.158 4.478 4.320 0.000 0.000 0.218 47 A C 1.887 179.553 177.584 0.136 0.000 1.154 47 A CA 1.246 53.373 52.037 0.149 0.000 0.679 47 A CB -0.849 18.253 19.000 0.170 0.000 0.795 47 A HN 1.012 nan 8.150 nan 0.000 0.458 48 G N -0.704 108.210 108.800 0.191 0.000 2.880 48 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 48 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 48 G C 0.611 175.540 174.900 0.048 0.000 1.157 48 G CA 0.112 45.341 45.100 0.216 0.000 0.779 48 G HN 0.427 nan 8.290 nan 0.000 0.539 49 N N 1.455 120.190 118.700 0.058 0.000 2.807 49 N HA 0.198 4.938 4.740 0.000 0.000 0.259 49 N C -1.645 173.858 175.510 -0.011 0.000 1.149 49 N CA -0.207 52.861 53.050 0.031 0.000 1.042 49 N CB 0.228 38.740 38.487 0.042 0.000 1.367 49 N HN 0.047 nan 8.380 nan 0.000 0.516 50 D N 0.907 121.254 120.400 -0.088 0.000 2.837 50 D HA 0.053 4.693 4.640 0.000 0.000 0.220 50 D C 1.118 177.250 176.300 -0.279 0.000 1.236 50 D CA -0.540 53.383 54.000 -0.129 0.000 0.838 50 D CB 1.858 42.558 40.800 -0.167 0.000 1.647 50 D HN 0.052 nan 8.370 nan 0.000 0.486 51 V N 0.684 120.403 119.914 -0.326 0.000 2.913 51 V HA 0.122 4.242 4.120 0.000 0.000 0.260 51 V C 0.080 175.671 176.094 -0.838 0.000 1.098 51 V CA 0.993 62.896 62.300 -0.663 0.000 1.121 51 V CB -1.206 30.346 31.823 -0.453 0.000 0.714 51 V HN 0.550 nan 8.190 nan 0.000 0.487 52 N N -1.162 117.117 118.700 -0.703 0.000 2.598 52 N HA 0.594 5.334 4.740 0.000 0.000 0.263 52 N C -1.499 173.604 175.510 -0.678 0.000 1.254 52 N CA -0.876 51.709 53.050 -0.776 0.000 0.863 52 N CB 1.427 39.029 38.487 -1.475 0.000 1.586 52 N HN 0.008 nan 8.380 nan 0.000 0.491 53 K N 0.251 120.417 120.400 -0.389 0.000 2.477 53 K HA 0.495 4.815 4.320 0.000 0.000 0.255 53 K C -1.060 175.678 176.600 0.230 0.000 0.952 53 K CA -0.782 55.456 56.287 -0.082 0.000 0.826 53 K CB 2.749 35.185 32.500 -0.108 0.000 1.331 53 K HN 0.438 nan 8.250 nan 0.000 0.437 54 V N 3.061 123.161 119.914 0.310 0.000 2.572 54 V HA 0.170 4.290 4.120 0.000 0.000 0.291 54 V C 0.331 176.508 176.094 0.139 0.000 1.039 54 V CA -0.237 62.202 62.300 0.230 0.000 1.055 54 V CB 0.298 32.038 31.823 -0.138 0.000 0.969 54 V HN 0.446 nan 8.190 nan 0.000 0.482 55 I N 4.865 125.539 120.570 0.173 0.000 2.382 55 I HA 0.434 4.604 4.170 0.000 0.000 0.286 55 I C 0.123 176.327 176.117 0.145 0.000 1.002 55 I CA -0.014 61.361 61.300 0.124 0.000 1.135 55 I CB 1.628 39.651 38.000 0.038 0.000 1.288 55 I HN 0.745 nan 8.210 nan 0.000 0.448 56 S N 3.823 119.539 115.700 0.027 0.000 2.513 56 S HA 0.693 5.163 4.470 0.000 0.000 0.299 56 S C 0.164 174.610 174.600 -0.257 0.000 1.087 56 S CA -0.426 57.718 58.200 -0.093 0.000 1.012 56 S CB 1.959 65.082 63.200 -0.127 0.000 1.044 56 S HN 0.857 nan 8.310 nan 0.000 0.485 68 E N 5.534 125.724 120.200 -0.016 0.000 2.373 68 E HA 0.356 4.706 4.350 0.000 0.000 0.263 68 E C 0.451 177.043 176.600 -0.012 0.000 1.073 68 E CA -0.503 55.886 56.400 -0.018 0.000 0.894 68 E CB 2.165 31.850 29.700 -0.026 0.000 1.008 68 E HN 0.303 nan 8.360 nan 0.000 0.420 69 V N 2.294 122.198 119.914 -0.016 0.000 2.287 69 V HA -0.318 3.802 4.120 0.000 0.000 0.248 69 V C 2.100 178.191 176.094 -0.005 0.000 1.053 69 V CA 2.101 64.395 62.300 -0.011 0.000 1.027 69 V CB -0.766 31.044 31.823 -0.021 0.000 0.646 69 V HN 0.661 nan 8.190 nan 0.000 0.447 70 N N -0.170 118.513 118.700 -0.028 0.000 2.205 70 N HA -0.166 4.574 4.740 0.000 0.000 0.186 70 N C 1.835 177.378 175.510 0.056 0.000 1.015 70 N CA 1.221 54.265 53.050 -0.010 0.000 0.862 70 N CB -0.165 38.285 38.487 -0.061 0.000 0.986 70 N HN 0.478 nan 8.380 nan 0.000 0.429 71 E N 0.967 121.180 120.200 0.022 0.000 2.107 71 E HA 0.002 4.352 4.350 0.000 0.000 0.191 71 E C 2.202 178.822 176.600 0.034 0.000 0.982 71 E CA 0.185 56.597 56.400 0.019 0.000 0.809 71 E CB -0.268 29.425 29.700 -0.011 0.000 0.756 71 E HN 0.426 nan 8.360 nan 0.000 0.459 72 I N 0.739 121.328 120.570 0.033 0.000 2.127 72 I HA -0.299 3.871 4.170 0.000 0.000 0.241 72 I C 2.363 178.522 176.117 0.071 0.000 1.075 72 I CA 1.098 62.420 61.300 0.037 0.000 1.334 72 I CB -0.333 37.682 38.000 0.025 0.000 1.040 72 I HN 0.058 nan 8.210 nan 0.000 0.405 73 L N 0.315 121.606 121.223 0.114 0.000 2.083 73 L HA -0.200 4.140 4.340 0.000 0.000 0.209 73 L C 2.813 179.871 176.870 0.313 0.000 1.083 73 L CA 1.304 56.271 54.840 0.211 0.000 0.752 73 L CB -0.819 41.385 42.059 0.242 0.000 0.899 73 L HN 0.276 nan 8.230 nan 0.000 0.433 74 A N -0.325 122.658 122.820 0.272 0.000 1.898 74 A HA -0.225 4.095 4.320 0.000 0.000 0.216 74 A C 2.261 179.874 177.584 0.048 0.000 1.181 74 A CA 1.546 53.651 52.037 0.113 0.000 0.620 74 A CB -0.433 18.613 19.000 0.077 0.000 0.819 74 A HN 0.422 nan 8.150 nan 0.000 0.442 75 E N -0.497 119.736 120.200 0.055 0.000 2.077 75 E HA -0.232 4.118 4.350 0.000 0.000 0.193 75 E C 2.017 178.661 176.600 0.072 0.000 0.989 75 E CA 1.286 57.722 56.400 0.060 0.000 0.800 75 E CB -0.092 29.627 29.700 0.032 0.000 0.746 75 E HN 0.761 nan 8.360 nan 0.000 0.452 76 E N -0.321 119.905 120.200 0.044 0.000 2.072 76 E HA -0.190 4.160 4.350 0.000 0.000 0.191 76 E C 1.918 178.490 176.600 -0.046 0.000 0.985 76 E CA 0.848 57.249 56.400 0.001 0.000 0.801 76 E CB -0.059 29.637 29.700 -0.007 0.000 0.750 76 E HN 0.293 nan 8.360 nan 0.000 0.452 77 A N 0.607 123.400 122.820 -0.045 0.000 1.877 77 A HA -0.196 4.124 4.320 0.000 0.000 0.216 77 A C 1.981 179.515 177.584 -0.084 0.000 1.186 77 A CA 1.265 53.207 52.037 -0.159 0.000 0.620 77 A CB -0.900 17.940 19.000 -0.267 0.000 0.822 77 A HN 0.444 nan 8.150 nan 0.000 0.443 78 F N 1.507 121.409 119.950 -0.081 0.000 2.134 78 F HA -0.184 4.343 4.527 0.000 0.000 0.299 78 F C 1.997 177.763 175.800 -0.057 0.000 1.097 78 F CA 1.908 59.892 58.000 -0.026 0.000 1.264 78 F CB -0.208 38.747 39.000 -0.074 0.000 1.001 78 F HN 0.224 nan 8.300 nan 0.000 0.479 79 N N 0.399 119.105 118.700 0.010 0.000 2.289 79 N HA -0.119 4.621 4.740 0.000 0.000 0.184 79 N C 2.102 177.531 175.510 -0.133 0.000 1.016 79 N CA 1.197 54.212 53.050 -0.058 0.000 0.872 79 N CB -1.080 37.405 38.487 -0.002 0.000 0.973 79 N HN 0.459 nan 8.380 nan 0.000 0.433 80 G N -0.383 108.292 108.800 -0.208 0.000 2.404 80 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 80 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 80 G C 1.304 176.039 174.900 -0.276 0.000 1.174 80 G CA 0.246 45.179 45.100 -0.279 0.000 0.780 80 G HN 0.345 nan 8.290 nan 0.000 0.537 81 W N 0.823 121.933 121.300 -0.317 0.000 2.363 81 W HA 0.049 4.709 4.660 0.000 0.000 0.296 81 W C 2.600 178.909 176.519 -0.349 0.000 1.212 81 W CA 0.774 57.909 57.345 -0.350 0.000 1.260 81 W CB 0.181 29.206 29.460 -0.726 0.000 1.131 81 W HN 0.015 nan 8.180 nan 0.000 0.530 82 K N -0.398 119.845 120.400 -0.261 0.000 2.167 82 K HA -0.007 4.313 4.320 0.000 0.000 0.203 82 K C 1.160 177.721 176.600 -0.066 0.000 1.052 82 K CA 1.050 57.216 56.287 -0.201 0.000 0.956 82 K CB -0.418 31.923 32.500 -0.265 0.000 0.735 82 K HN 0.181 nan 8.250 nan 0.000 0.451 83 N N 0.084 118.752 118.700 -0.053 0.000 2.239 83 N HA -0.054 4.687 4.740 0.000 0.000 0.208 83 N C -0.476 175.032 175.510 -0.003 0.000 1.200 83 N CA -0.011 53.025 53.050 -0.023 0.000 0.895 83 N CB 0.661 39.134 38.487 -0.024 0.000 1.085 83 N HN 0.063 nan 8.380 nan 0.000 0.500 84 D N 2.766 123.179 120.400 0.021 0.000 2.339 84 D HA 0.161 4.801 4.640 0.000 0.000 0.241 84 D C -1.528 174.790 176.300 0.029 0.000 1.183 84 D CA -2.035 51.996 54.000 0.052 0.000 0.859 84 D CB 1.780 42.671 40.800 0.153 0.000 1.067 84 D HN -0.018 nan 8.370 nan 0.000 0.484 85 P HA -0.193 nan 4.420 nan 0.000 0.218 85 P C 1.598 178.835 177.300 -0.105 0.000 1.146 85 P CA 0.395 63.463 63.100 -0.054 0.000 0.813 85 P CB 0.382 32.047 31.700 -0.058 0.000 0.778 86 L N -1.589 119.524 121.223 -0.185 0.000 2.093 86 L HA -0.053 4.288 4.340 0.000 0.000 0.208 86 L C 2.069 178.709 176.870 -0.385 0.000 1.085 86 L CA 1.949 56.559 54.840 -0.384 0.000 0.755 86 L CB -1.108 40.541 42.059 -0.683 0.000 0.904 86 L HN -0.197 nan 8.230 nan 0.000 0.435 87 F N -1.015 118.967 119.950 0.055 0.000 2.582 87 F HA 0.142 4.670 4.527 0.000 0.000 0.290 87 F C 2.192 178.156 175.800 0.273 0.000 1.115 87 F CA 0.194 58.302 58.000 0.180 0.000 1.445 87 F CB -0.496 38.373 39.000 -0.218 0.000 1.126 87 F HN -0.119 nan 8.300 nan 0.000 0.574 88 K N 0.503 121.041 120.400 0.230 0.000 2.077 88 K HA -0.212 4.108 4.320 0.000 0.000 0.213 88 K C -0.689 175.904 176.600 -0.012 0.000 1.051 88 K CA 2.085 58.445 56.287 0.122 0.000 0.929 88 K CB -1.530 30.980 32.500 0.017 0.000 0.715 88 K HN 0.206 nan 8.250 nan 0.000 0.451 89 P HA -0.140 nan 4.420 nan 0.000 0.225 89 P C 0.300 177.275 177.300 -0.542 0.000 1.148 89 P CA 1.234 64.033 63.100 -0.501 0.000 0.779 89 P CB 0.051 31.268 31.700 -0.806 0.000 0.780 90 Y N -4.056 116.362 120.300 0.196 0.000 2.467 90 Y HA 0.222 4.772 4.550 0.000 0.000 0.250 90 Y C 0.751 176.747 175.900 0.160 0.000 1.155 90 Y CA -0.863 57.398 58.100 0.269 0.000 1.249 90 Y CB -0.569 38.179 38.460 0.481 0.000 1.146 90 Y HN -0.106 nan 8.280 nan 0.000 0.524 91 Y N 2.053 122.353 120.300 0.000 0.000 2.320 91 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 91 Y C -0.444 175.172 175.900 -0.473 0.000 1.055 91 Y CA -1.345 56.621 58.100 -0.224 0.000 1.143 91 Y CB 0.349 38.737 38.460 -0.120 0.000 1.193 91 Y HN 0.087 nan 8.280 nan 0.000 0.477 92 H N 5.317 123.460 119.070 -1.544 0.000 2.762 92 H HA 0.109 4.665 4.556 0.000 0.000 0.310 92 H C -0.966 173.605 175.328 -1.261 0.000 1.004 92 H CA -0.686 54.567 56.048 -1.325 0.000 1.267 92 H CB 1.303 30.138 29.762 -1.545 0.000 1.437 92 H HN 0.684 nan 8.280 nan 0.000 0.498 93 D N 2.884 122.803 120.400 -0.801 0.000 2.801 93 D HA -0.027 4.613 4.640 0.000 0.000 0.232 93 D C 1.387 177.651 176.300 -0.059 0.000 1.128 93 D CA -0.004 53.804 54.000 -0.321 0.000 1.003 93 D CB 0.285 41.074 40.800 -0.018 0.000 1.110 93 D HN 0.589 nan 8.370 nan 0.000 0.477 94 T N -1.398 113.160 114.554 0.007 0.000 3.088 94 T HA 0.306 4.656 4.350 0.000 0.000 0.259 94 T C 1.194 176.018 174.700 0.207 0.000 1.122 94 T CA 0.096 62.295 62.100 0.165 0.000 1.095 94 T CB -0.093 68.970 68.868 0.325 0.000 0.930 94 T HN 0.380 nan 8.240 nan 0.000 0.508 95 G N 0.782 109.681 108.800 0.165 0.000 2.756 95 G HA2 0.170 4.130 3.960 0.000 0.000 0.678 95 G HA3 0.170 4.130 3.960 0.000 0.000 0.678 95 G C -1.257 173.791 174.900 0.246 0.000 1.349 95 G CA -0.450 44.732 45.100 0.137 0.000 0.847 95 G HN 1.142 nan 8.290 nan 0.000 0.548 96 L N -0.439 120.924 121.223 0.234 0.000 2.543 96 L HA 0.844 5.184 4.340 0.000 0.000 0.265 96 L C -0.472 176.631 176.870 0.388 0.000 0.945 96 L CA -0.752 54.239 54.840 0.252 0.000 0.869 96 L CB 1.645 43.770 42.059 0.109 0.000 1.294 96 L HN 1.442 nan 8.230 nan 0.000 0.405 100 A N -0.807 121.881 122.820 -0.220 0.000 2.529 100 A HA 0.837 5.157 4.320 0.000 0.000 0.296 100 A C -0.037 177.337 177.584 -0.349 0.000 1.205 100 A CA -0.204 51.633 52.037 -0.333 0.000 0.671 100 A CB 0.660 19.526 19.000 -0.223 0.000 1.301 100 A HN 1.473 nan 8.150 nan 0.000 0.450 101 C N 0.067 119.173 119.300 -0.324 0.000 3.730 101 C HA 0.471 4.931 4.460 0.000 0.000 0.397 101 C C 1.188 176.088 174.990 -0.151 0.000 1.468 101 C CA 0.554 59.435 59.018 -0.228 0.000 1.931 101 C CB -0.629 26.960 27.740 -0.251 0.000 2.773 101 C HN 0.970 nan 8.230 nan 0.000 0.692 102 S N 0.605 116.192 115.700 -0.189 0.000 2.689 102 S HA 0.386 4.856 4.470 0.000 0.000 0.306 102 S C 0.608 175.120 174.600 -0.147 0.000 1.104 102 S CA -0.325 57.782 58.200 -0.155 0.000 0.973 102 S CB 0.970 64.060 63.200 -0.184 0.000 1.121 102 S HN 0.517 nan 8.310 nan 0.000 0.523 103 Q N 0.207 119.946 119.800 -0.102 0.000 2.123 103 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 103 Q C 1.675 177.612 176.000 -0.105 0.000 0.966 103 Q CA 1.361 57.118 55.803 -0.077 0.000 0.845 103 Q CB -0.438 28.277 28.738 -0.038 0.000 0.907 103 Q HN 0.869 nan 8.270 nan 0.000 0.439 104 E N 0.866 120.980 120.200 -0.143 0.000 2.085 104 E HA -0.169 4.181 4.350 0.000 0.000 0.194 104 E C 2.028 178.405 176.600 -0.372 0.000 0.994 104 E CA 1.340 57.635 56.400 -0.175 0.000 0.801 104 E CB -0.347 29.273 29.700 -0.134 0.000 0.743 104 E HN 0.576 nan 8.360 nan 0.000 0.453 105 G N 0.972 109.424 108.800 -0.581 0.000 2.418 105 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 105 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 105 G C 1.501 176.240 174.900 -0.269 0.000 1.158 105 G CA 0.647 45.332 45.100 -0.691 0.000 0.771 105 G HN 0.232 nan 8.290 nan 0.000 0.545 106 L N 0.890 122.017 121.223 -0.160 0.000 2.046 106 L HA -0.040 4.300 4.340 0.000 0.000 0.208 106 L C 2.276 179.164 176.870 0.029 0.000 1.077 106 L CA 1.947 56.776 54.840 -0.018 0.000 0.747 106 L CB -0.353 41.708 42.059 0.004 0.000 0.896 106 L HN 0.098 nan 8.230 nan 0.000 0.432 107 D N -0.691 119.706 120.400 -0.006 0.000 2.149 107 D HA -0.145 4.495 4.640 0.000 0.000 0.198 107 D C 1.928 178.252 176.300 0.040 0.000 0.990 107 D CA 0.833 54.846 54.000 0.020 0.000 0.839 107 D CB -0.129 40.678 40.800 0.012 0.000 0.948 107 D HN 0.229 nan 8.370 nan 0.000 0.460 108 R N 0.252 120.785 120.500 0.055 0.000 2.313 108 R HA 0.164 4.504 4.340 0.000 0.000 0.199 108 R C 1.026 177.395 176.300 0.115 0.000 0.958 108 R CA -0.140 56.037 56.100 0.129 0.000 1.047 108 R CB -0.506 29.984 30.300 0.317 0.000 0.955 108 R HN 0.281 nan 8.270 nan 0.000 0.481 121 L N 2.375 123.562 121.223 -0.061 0.000 2.307 121 L HA 0.568 4.908 4.340 0.000 0.000 0.282 121 L C -0.172 176.726 176.870 0.047 0.000 1.051 121 L CA -0.489 54.343 54.840 -0.013 0.000 0.804 121 L CB 1.559 43.622 42.059 0.006 0.000 1.197 121 L HN -0.013 nan 8.230 nan 0.000 0.431 122 V N 3.543 123.511 119.914 0.090 0.000 2.680 122 V HA 0.488 4.608 4.120 0.000 0.000 0.309 122 V C -0.401 175.755 176.094 0.103 0.000 1.052 122 V CA -0.533 61.823 62.300 0.093 0.000 0.908 122 V CB 2.103 33.972 31.823 0.077 0.000 1.001 122 V HN 0.832 nan 8.190 nan 0.000 0.431 123 E N 4.891 125.108 120.200 0.028 0.000 2.301 123 E HA 0.502 4.852 4.350 0.000 0.000 0.275 123 E C -1.501 174.986 176.600 -0.189 0.000 1.030 123 E CA -0.463 55.860 56.400 -0.128 0.000 0.852 123 E CB 1.706 31.335 29.700 -0.119 0.000 1.060 123 E HN 0.427 nan 8.360 nan 0.000 0.401 124 L N 1.873 122.916 121.223 -0.299 0.000 2.381 124 L HA 0.271 4.611 4.340 0.000 0.000 0.274 124 L C 0.695 177.411 176.870 -0.255 0.000 0.988 124 L CA -0.100 54.476 54.840 -0.441 0.000 0.824 124 L CB 1.945 43.420 42.059 -0.973 0.000 1.263 124 L HN 0.691 nan 8.230 nan 0.000 0.410 125 T N -1.797 112.677 114.554 -0.134 0.000 3.041 125 T HA 0.384 4.734 4.350 0.000 0.000 0.276 125 T C 0.654 175.437 174.700 0.138 0.000 0.948 125 T CA -0.316 61.814 62.100 0.050 0.000 0.885 125 T CB 0.246 69.112 68.868 -0.002 0.000 1.175 125 T HN 0.346 nan 8.240 nan 0.000 0.529 126 R N 1.282 121.832 120.500 0.084 0.000 2.670 126 R HA 0.474 4.814 4.340 0.000 0.000 0.289 126 R C -2.377 174.040 176.300 0.194 0.000 0.965 126 R CA -2.350 53.815 56.100 0.109 0.000 0.899 126 R CB 1.760 32.070 30.300 0.017 0.000 1.173 126 R HN -0.145 nan 8.270 nan 0.000 0.456 127 P HA -0.225 nan 4.420 nan 0.000 0.216 127 P C 0.285 177.643 177.300 0.096 0.000 1.154 127 P CA 1.433 64.659 63.100 0.211 0.000 0.865 127 P CB 0.341 32.130 31.700 0.148 0.000 0.789 128 E N -0.236 119.986 120.200 0.036 0.000 2.130 128 E HA -0.234 4.116 4.350 0.000 0.000 0.196 128 E C 2.133 178.678 176.600 -0.092 0.000 0.998 128 E CA 1.323 57.712 56.400 -0.019 0.000 0.806 128 E CB -0.916 28.771 29.700 -0.022 0.000 0.738 128 E HN 0.442 nan 8.360 nan 0.000 0.459 129 Q N -0.452 119.255 119.800 -0.155 0.000 2.046 129 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 129 Q C 1.985 177.725 176.000 -0.434 0.000 0.975 129 Q CA 1.334 56.957 55.803 -0.301 0.000 0.836 129 Q CB -0.255 28.240 28.738 -0.404 0.000 0.896 129 Q HN 0.285 nan 8.270 nan 0.000 0.428 130 F N 0.852 120.518 119.950 -0.474 0.000 2.095 130 F HA -0.178 4.349 4.527 0.000 0.000 0.298 130 F C 2.383 177.780 175.800 -0.671 0.000 1.104 130 F CA 1.253 58.760 58.000 -0.822 0.000 1.232 130 F CB -0.229 37.706 39.000 -1.775 0.000 0.987 130 F HN -0.033 nan 8.300 nan 0.000 0.475 131 R N 0.186 120.528 120.500 -0.264 0.000 2.127 131 R HA -0.134 4.207 4.340 0.000 0.000 0.238 131 R C 1.786 178.035 176.300 -0.085 0.000 1.134 131 R CA 0.932 56.999 56.100 -0.055 0.000 0.975 131 R CB -0.347 29.976 30.300 0.038 0.000 0.865 131 R HN 0.144 nan 8.270 nan 0.000 0.447 132 K N 0.909 121.226 120.400 -0.140 0.000 2.504 132 K HA 0.004 4.324 4.320 0.000 0.000 0.195 132 K C 1.759 178.261 176.600 -0.164 0.000 1.036 132 K CA 0.521 56.731 56.287 -0.128 0.000 0.984 132 K CB 0.015 32.439 32.500 -0.126 0.000 0.788 132 K HN 0.280 nan 8.250 nan 0.000 0.488 133 L N 0.081 121.163 121.223 -0.234 0.000 2.465 133 L HA -0.017 4.323 4.340 0.000 0.000 0.224 133 L C 0.968 177.746 176.870 -0.153 0.000 1.145 133 L CA 0.133 54.784 54.840 -0.316 0.000 0.834 133 L CB -0.154 41.619 42.059 -0.476 0.000 0.944 133 L HN -0.030 nan 8.230 nan 0.000 0.451 134 A N -1.304 121.469 122.820 -0.077 0.000 2.569 134 A HA 0.706 5.026 4.320 0.000 0.000 0.290 134 A C -2.607 174.952 177.584 -0.041 0.000 1.136 134 A CA -1.256 50.763 52.037 -0.029 0.000 0.710 134 A CB 0.669 19.675 19.000 0.010 0.000 1.303 134 A HN -0.206 nan 8.150 nan 0.000 0.413 135 P HA 0.172 nan 4.420 nan 0.000 0.268 135 P C -0.616 176.642 177.300 -0.071 0.000 1.208 135 P CA 0.048 63.115 63.100 -0.056 0.000 0.777 135 P CB 0.238 31.901 31.700 -0.062 0.000 0.875 136 E N 1.024 121.192 120.200 -0.054 0.000 2.652 136 E HA 0.156 4.506 4.350 0.000 0.000 0.255 136 E C 1.171 177.727 176.600 -0.074 0.000 0.952 136 E CA 1.160 57.530 56.400 -0.050 0.000 0.947 136 E CB -0.421 29.258 29.700 -0.034 0.000 0.912 136 E HN 0.798 nan 8.360 nan 0.000 0.489 137 G N 1.642 110.399 108.800 -0.071 0.000 2.213 137 G HA2 -0.275 3.685 3.960 0.000 0.000 0.226 137 G HA3 -0.275 3.685 3.960 0.000 0.000 0.226 137 G C 0.761 175.571 174.900 -0.150 0.000 0.992 137 G CA 0.143 45.189 45.100 -0.089 0.000 0.632 137 G HN 0.410 nan 8.290 nan 0.000 0.511 138 V N 0.902 120.705 119.914 -0.186 0.000 2.398 138 V HA 0.319 4.439 4.120 0.000 0.000 0.236 138 V C 1.688 177.771 176.094 -0.018 0.000 1.054 138 V CA 1.407 63.562 62.300 -0.242 0.000 1.060 138 V CB -0.269 31.381 31.823 -0.288 0.000 0.707 138 V HN 0.257 nan 8.190 nan 0.000 0.480 139 L N 1.636 122.890 121.223 0.052 0.000 2.422 139 L HA 0.242 4.582 4.340 0.000 0.000 0.256 139 L C 1.195 178.149 176.870 0.140 0.000 1.202 139 L CA 0.174 55.118 54.840 0.173 0.000 1.119 139 L CB 0.122 42.370 42.059 0.315 0.000 1.383 139 L HN 0.398 nan 8.230 nan 0.000 0.411 140 Q N 1.166 120.990 119.800 0.039 0.000 2.432 140 Q HA 0.063 4.403 4.340 0.000 0.000 0.205 140 Q C 1.358 177.340 176.000 -0.030 0.000 0.945 140 Q CA 0.184 55.991 55.803 0.007 0.000 0.924 140 Q CB 0.352 29.077 28.738 -0.022 0.000 1.016 140 Q HN 0.762 nan 8.270 nan 0.000 0.503 141 G N 0.646 109.361 108.800 -0.143 0.000 2.684 141 G HA2 -0.036 3.924 3.960 0.000 0.000 0.255 141 G HA3 -0.036 3.924 3.960 0.000 0.000 0.255 141 G C -0.188 174.571 174.900 -0.235 0.000 1.219 141 G CA -0.371 44.519 45.100 -0.349 0.000 0.901 141 G HN 0.038 nan 8.290 nan 0.000 0.548 142 D N -0.710 119.526 120.400 -0.274 0.000 2.339 142 D HA 0.036 4.676 4.640 0.000 0.000 0.217 142 D C 0.648 176.889 176.300 -0.098 0.000 1.050 142 D CA -0.123 53.818 54.000 -0.099 0.000 0.856 142 D CB -0.195 40.559 40.800 -0.076 0.000 0.922 142 D HN 0.338 nan 8.370 nan 0.000 0.518 143 F N 0.020 119.657 119.950 -0.521 0.000 2.861 143 F HA -0.202 4.325 4.527 0.000 0.000 0.230 143 F C -1.792 173.744 175.800 -0.440 0.000 1.020 143 F CA -0.412 56.980 58.000 -1.013 0.000 0.852 143 F CB -1.639 36.626 39.000 -1.224 0.000 0.724 143 F HN 0.048 nan 8.300 nan 0.000 0.843 144 P HA 0.173 nan 4.420 nan 0.000 0.266 144 P C 1.057 178.507 177.300 0.251 0.000 1.215 144 P CA 1.464 64.623 63.100 0.100 0.000 0.763 144 P CB 1.140 32.874 31.700 0.055 0.000 0.806 145 G N 2.278 111.190 108.800 0.187 0.000 2.189 145 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 145 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 145 G C -0.324 174.694 174.900 0.196 0.000 0.975 145 G CA -0.405 44.790 45.100 0.158 0.000 0.644 145 G HN 0.381 nan 8.290 nan 0.000 0.537 146 W N 1.108 122.354 121.300 -0.090 0.000 2.253 146 W HA 0.647 5.307 4.660 0.000 0.000 0.322 146 W C 0.805 177.353 176.519 0.047 0.000 1.342 146 W CA -0.149 57.097 57.345 -0.165 0.000 1.218 146 W CB 0.571 29.684 29.460 -0.578 0.000 1.205 146 W HN 0.026 nan 8.180 nan 0.000 0.551 147 K N 2.136 122.695 120.400 0.266 0.000 2.464 147 K HA 0.783 5.103 4.320 0.000 0.000 0.253 147 K C 0.041 176.744 176.600 0.172 0.000 0.933 147 K CA -0.804 55.633 56.287 0.251 0.000 0.801 147 K CB 2.549 35.085 32.500 0.060 0.000 1.271 147 K HN 0.636 nan 8.250 nan 0.000 0.430 148 G N 1.018 109.852 108.800 0.056 0.000 2.561 148 G HA2 0.471 4.431 3.960 0.000 0.000 0.310 148 G HA3 0.471 4.431 3.960 0.000 0.000 0.310 148 G C -2.173 172.517 174.900 -0.350 0.000 1.292 148 G CA -0.572 44.507 45.100 -0.035 0.000 0.811 148 G HN 0.383 nan 8.290 nan 0.000 0.482 149 Y N -0.745 119.642 120.300 0.146 0.000 2.406 149 Y HA 0.614 5.164 4.550 0.000 0.000 0.340 149 Y C -1.029 174.982 175.900 0.185 0.000 0.975 149 Y CA -0.816 57.350 58.100 0.111 0.000 1.056 149 Y CB 2.531 41.029 38.460 0.064 0.000 1.210 149 Y HN 0.516 nan 8.280 nan 0.000 0.448 150 F N 3.377 123.397 119.950 0.116 0.000 2.411 150 F HA 0.808 5.335 4.527 0.000 0.000 0.352 150 F C -0.510 175.325 175.800 0.060 0.000 1.123 150 F CA -1.560 56.479 58.000 0.065 0.000 1.044 150 F CB 0.788 39.782 39.000 -0.010 0.000 1.135 150 F HN 0.551 nan 8.300 nan 0.000 0.461 151 A N 7.481 130.079 122.820 -0.370 0.000 2.294 151 A HA 0.338 4.658 4.320 0.000 0.000 0.316 151 A C 1.449 178.546 177.584 -0.811 0.000 1.359 151 A CA -0.600 51.163 52.037 -0.455 0.000 0.956 151 A CB 0.164 19.048 19.000 -0.193 0.000 1.155 151 A HN 1.022 nan 8.150 nan 0.000 0.544 152 R N 2.039 122.026 120.500 -0.855 0.000 2.105 152 R HA -0.106 4.234 4.340 0.000 0.000 0.239 152 R C 0.606 176.758 176.300 -0.245 0.000 1.135 152 R CA 2.013 57.712 56.100 -0.668 0.000 0.967 152 R CB -0.023 30.083 30.300 -0.322 0.000 0.861 152 R HN 0.839 nan 8.270 nan 0.000 0.442 153 S N -4.120 111.486 115.700 -0.157 0.000 2.705 153 S HA 0.518 4.988 4.470 0.000 0.000 0.280 153 S C 0.374 174.980 174.600 0.010 0.000 1.174 153 S CA -0.306 57.884 58.200 -0.017 0.000 0.823 153 S CB 1.446 64.653 63.200 0.012 0.000 1.162 153 S HN 0.369 nan 8.310 nan 0.000 0.487 154 G N -0.563 108.321 108.800 0.140 0.000 2.148 154 G HA2 0.324 4.284 3.960 0.000 0.000 0.254 154 G HA3 0.324 4.284 3.960 0.000 0.000 0.254 154 G C 0.205 175.131 174.900 0.044 0.000 0.981 154 G CA 0.223 45.399 45.100 0.126 0.000 0.670 154 G HN 1.997 nan 8.290 nan 0.000 0.528 155 A N -2.239 120.719 122.820 0.230 0.000 2.608 155 A HA 1.100 5.420 4.320 0.000 0.000 0.292 155 A C 0.528 178.292 177.584 0.300 0.000 1.066 155 A CA 0.942 53.116 52.037 0.229 0.000 0.676 155 A CB 0.953 19.974 19.000 0.035 0.000 1.277 155 A HN 2.154 nan 8.150 nan 0.000 0.413 156 G N -0.572 108.422 108.800 0.323 0.000 2.601 156 G HA2 0.476 4.436 3.960 0.000 0.000 0.080 156 G HA3 0.476 4.436 3.960 0.000 0.000 0.080 156 G C -1.165 173.971 174.900 0.394 0.000 1.046 156 G CA 0.355 45.619 45.100 0.273 0.000 1.143 156 G HN 2.117 nan 8.290 nan 0.000 0.507 157 W N 0.295 121.671 121.300 0.127 0.000 3.118 157 W HA 0.842 5.502 4.660 0.000 0.000 0.328 157 W C -0.863 175.669 176.519 0.021 0.000 1.239 157 W CA -1.106 56.316 57.345 0.127 0.000 1.176 157 W CB 1.268 30.872 29.460 0.241 0.000 1.433 157 W HN 1.437 nan 8.180 nan 0.000 0.562 158 A N 1.849 124.785 122.820 0.193 0.000 2.401 158 A HA 0.396 4.716 4.320 0.000 0.000 0.310 158 A C -1.223 176.550 177.584 0.316 0.000 1.075 158 A CA -0.705 51.344 52.037 0.020 0.000 0.746 158 A CB 1.317 20.010 19.000 -0.511 0.000 1.277 158 A HN 0.756 nan 8.150 nan 0.000 0.425 159 H N 2.846 122.130 119.070 0.356 0.000 3.291 159 H HA 0.322 4.878 4.556 0.000 0.000 0.256 159 H C 1.273 176.708 175.328 0.177 0.000 1.315 159 H CA 0.564 56.818 56.048 0.342 0.000 1.521 159 H CB 0.751 30.756 29.762 0.405 0.000 1.621 159 H HN 0.734 nan 8.280 nan 0.000 0.498 160 A N 5.774 128.561 122.820 -0.055 0.000 1.858 160 A HA -0.175 4.145 4.320 0.000 0.000 0.216 160 A C 2.529 180.200 177.584 0.145 0.000 1.190 160 A CA 1.362 53.257 52.037 -0.237 0.000 0.617 160 A CB -0.344 17.956 19.000 -1.166 0.000 0.827 160 A HN 0.716 nan 8.150 nan 0.000 0.443 161 R N -0.340 120.226 120.500 0.109 0.000 2.083 161 R HA -0.187 4.153 4.340 0.000 0.000 0.237 161 R C 1.778 178.176 176.300 0.162 0.000 1.137 161 R CA 1.940 58.141 56.100 0.168 0.000 0.951 161 R CB -0.402 29.993 30.300 0.158 0.000 0.851 161 R HN 0.533 nan 8.270 nan 0.000 0.434 162 N N 0.569 119.393 118.700 0.208 0.000 2.166 162 N HA -0.135 4.605 4.740 0.000 0.000 0.186 162 N C 1.576 176.767 175.510 -0.532 0.000 1.019 162 N CA 1.501 54.414 53.050 -0.228 0.000 0.856 162 N CB -0.408 37.818 38.487 -0.436 0.000 0.993 162 N HN 0.332 nan 8.380 nan 0.000 0.426 163 A N 0.887 123.505 122.820 -0.335 0.000 1.930 163 A HA -0.060 4.260 4.320 0.000 0.000 0.217 163 A C 2.210 179.895 177.584 0.169 0.000 1.175 163 A CA 0.869 52.850 52.037 -0.092 0.000 0.627 163 A CB -0.664 18.741 19.000 0.675 0.000 0.815 163 A HN 0.233 nan 8.150 nan 0.000 0.443 164 L N 0.042 121.427 121.223 0.270 0.000 1.994 164 L HA -0.116 4.224 4.340 0.000 0.000 0.208 164 L C 2.373 179.294 176.870 0.085 0.000 1.071 164 L CA 2.073 57.056 54.840 0.239 0.000 0.745 164 L CB -0.656 41.578 42.059 0.292 0.000 0.892 164 L HN 0.145 nan 8.230 nan 0.000 0.431 165 V N 0.242 120.165 119.914 0.015 0.000 2.343 165 V HA -0.302 3.818 4.120 0.000 0.000 0.247 165 V C 2.829 178.870 176.094 -0.089 0.000 1.051 165 V CA 1.663 63.934 62.300 -0.049 0.000 1.036 165 V CB -1.436 30.356 31.823 -0.052 0.000 0.654 165 V HN 0.634 nan 8.190 nan 0.000 0.451 166 A N -0.027 122.726 122.820 -0.112 0.000 1.902 166 A HA -0.140 4.180 4.320 0.000 0.000 0.217 166 A C 2.421 179.926 177.584 -0.131 0.000 1.181 166 A CA 2.199 54.172 52.037 -0.106 0.000 0.623 166 A CB -0.774 18.180 19.000 -0.076 0.000 0.818 166 A HN 0.579 nan 8.150 nan 0.000 0.443 167 A N -0.255 122.510 122.820 -0.092 0.000 1.898 167 A HA 0.203 4.523 4.320 0.000 0.000 0.216 167 A C 2.509 180.063 177.584 -0.049 0.000 1.181 167 A CA 1.991 53.991 52.037 -0.061 0.000 0.620 167 A CB -1.003 18.089 19.000 0.153 0.000 0.819 167 A HN 1.037 nan 8.150 nan 0.000 0.442 168 A N -0.105 122.666 122.820 -0.082 0.000 1.877 168 A HA -0.179 4.141 4.320 0.000 0.000 0.216 168 A C 2.246 179.611 177.584 -0.365 0.000 1.186 168 A CA 1.601 53.468 52.037 -0.284 0.000 0.620 168 A CB -0.495 18.246 19.000 -0.432 0.000 0.822 168 A HN 0.536 nan 8.150 nan 0.000 0.443 169 R N -0.893 119.459 120.500 -0.246 0.000 2.096 169 R HA -0.163 4.177 4.340 0.000 0.000 0.235 169 R C 2.265 178.491 176.300 -0.123 0.000 1.127 169 R CA 1.570 57.559 56.100 -0.186 0.000 0.968 169 R CB -0.208 30.015 30.300 -0.127 0.000 0.861 169 R HN 0.656 nan 8.270 nan 0.000 0.440 170 E N 0.853 120.986 120.200 -0.111 0.000 2.072 170 E HA -0.107 4.243 4.350 0.000 0.000 0.191 170 E C 1.795 178.369 176.600 -0.043 0.000 0.985 170 E CA 1.538 57.885 56.400 -0.088 0.000 0.801 170 E CB -0.158 29.461 29.700 -0.134 0.000 0.750 170 E HN 0.290 nan 8.360 nan 0.000 0.452 171 A N 0.632 123.449 122.820 -0.005 0.000 1.908 171 A HA -0.280 4.040 4.320 0.000 0.000 0.218 171 A C 2.271 179.940 177.584 0.142 0.000 1.181 171 A CA 1.944 54.039 52.037 0.098 0.000 0.627 171 A CB -0.801 18.348 19.000 0.249 0.000 0.818 171 A HN 0.462 nan 8.150 nan 0.000 0.445 172 Q N -0.356 119.508 119.800 0.108 0.000 2.084 172 Q HA -0.152 4.189 4.340 0.000 0.000 0.202 172 Q C 1.614 177.643 176.000 0.048 0.000 0.978 172 Q CA 0.871 56.733 55.803 0.100 0.000 0.844 172 Q CB -0.099 28.613 28.738 -0.043 0.000 0.898 172 Q HN 0.655 nan 8.270 nan 0.000 0.426 176 V N 1.618 121.599 119.914 0.111 0.000 2.572 176 V HA 0.383 4.503 4.120 0.000 0.000 0.291 176 V C 0.521 176.708 176.094 0.155 0.000 1.039 176 V CA -0.091 62.267 62.300 0.097 0.000 1.055 176 V CB 1.396 33.282 31.823 0.105 0.000 0.969 176 V HN 0.267 nan 8.190 nan 0.000 0.482 177 K N 5.123 125.545 120.400 0.038 0.000 2.262 177 K HA 0.384 4.704 4.320 0.000 0.000 0.282 177 K C -1.164 175.422 176.600 -0.023 0.000 1.066 177 K CA 0.058 56.389 56.287 0.074 0.000 0.901 177 K CB 0.194 32.726 32.500 0.052 0.000 1.089 177 K HN 0.386 nan 8.250 nan 0.000 0.476 178 F N 4.109 124.046 119.950 -0.021 0.000 2.404 178 F HA 0.344 4.871 4.527 0.000 0.000 0.354 178 F C -0.246 175.532 175.800 -0.037 0.000 1.122 178 F CA -0.905 57.072 58.000 -0.039 0.000 1.080 178 F CB 1.528 40.517 39.000 -0.017 0.000 1.131 178 F HN 0.098 nan 8.300 nan 0.000 0.471 179 V N 3.209 123.124 119.914 0.002 0.000 2.293 179 V HA 0.384 4.504 4.120 0.000 0.000 0.275 179 V C -0.165 175.935 176.094 0.011 0.000 1.021 179 V CA -0.526 61.770 62.300 -0.006 0.000 0.815 179 V CB 1.100 32.836 31.823 -0.144 0.000 1.025 179 V HN 0.829 nan 8.190 nan 0.000 0.448 180 T N 1.051 115.651 114.554 0.076 0.000 2.893 180 T HA 0.934 5.284 4.350 0.000 0.000 0.291 180 T C -0.010 174.728 174.700 0.064 0.000 1.028 180 T CA -0.129 62.023 62.100 0.087 0.000 0.995 180 T CB 2.023 70.973 68.868 0.137 0.000 1.051 180 T HN 1.671 nan 8.240 nan 0.000 0.470 181 G N 0.881 109.708 108.800 0.044 0.000 2.497 181 G HA2 0.292 4.252 3.960 0.000 0.000 0.686 181 G HA3 0.292 4.252 3.960 0.000 0.000 0.686 181 G C -0.747 174.136 174.900 -0.028 0.000 1.288 181 G CA -0.620 44.479 45.100 -0.002 0.000 0.899 181 G HN 0.982 nan 8.290 nan 0.000 0.608 182 T N 2.160 116.675 114.554 -0.065 0.000 2.829 182 T HA 0.687 5.037 4.350 0.000 0.000 0.280 182 T C -0.813 173.876 174.700 -0.019 0.000 0.999 182 T CA -0.473 61.595 62.100 -0.054 0.000 0.983 182 T CB 2.202 70.998 68.868 -0.120 0.000 0.968 182 T HN 0.584 nan 8.240 nan 0.000 0.446 183 P HA 0.060 nan 4.420 nan 0.000 0.235 183 P C 0.898 178.236 177.300 0.063 0.000 1.177 183 P CA 0.460 63.578 63.100 0.030 0.000 0.785 183 P CB 0.486 32.209 31.700 0.038 0.000 0.885 184 Q N 0.440 120.285 119.800 0.075 0.000 2.135 184 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 184 Q C 2.197 178.272 176.000 0.125 0.000 0.981 184 Q CA 2.016 57.899 55.803 0.134 0.000 0.856 184 Q CB -1.011 27.812 28.738 0.141 0.000 0.902 184 Q HN 0.368 nan 8.270 nan 0.000 0.425 185 G N -0.453 108.376 108.800 0.049 0.000 3.126 185 G HA2 -0.003 3.957 3.960 0.000 0.000 0.224 185 G HA3 -0.003 3.957 3.960 0.000 0.000 0.224 185 G C 0.041 174.937 174.900 -0.007 0.000 1.142 185 G CA -0.555 44.534 45.100 -0.017 0.000 0.759 185 G HN 0.053 nan 8.290 nan 0.000 0.550 186 R N 1.285 121.807 120.500 0.037 0.000 2.235 186 R HA 0.391 4.731 4.340 0.000 0.000 0.338 186 R C -0.606 175.750 176.300 0.093 0.000 1.087 186 R CA -0.341 55.800 56.100 0.068 0.000 0.948 186 R CB 0.554 30.892 30.300 0.064 0.000 1.099 186 R HN -0.069 nan 8.270 nan 0.000 0.483 187 V N 6.193 126.152 119.914 0.075 0.000 2.585 187 V HA -0.045 4.075 4.120 0.000 0.000 0.296 187 V C 1.336 177.603 176.094 0.288 0.000 1.035 187 V CA 0.229 62.577 62.300 0.079 0.000 1.084 187 V CB 1.316 33.025 31.823 -0.190 0.000 0.953 187 V HN 0.804 nan 8.190 nan 0.000 0.483 188 V N 1.540 121.604 119.914 0.250 0.000 3.523 188 V HA 0.397 4.517 4.120 0.000 0.000 0.255 188 V C 0.601 176.879 176.094 0.306 0.000 1.226 188 V CA 0.926 63.384 62.300 0.264 0.000 1.092 188 V CB 0.642 32.558 31.823 0.155 0.000 0.817 188 V HN 0.863 nan 8.190 nan 0.000 0.458 189 T N 0.041 114.773 114.554 0.296 0.000 2.893 189 T HA 0.526 4.876 4.350 0.000 0.000 0.337 189 T C -1.164 173.649 174.700 0.188 0.000 1.587 189 T CA -0.544 61.746 62.100 0.317 0.000 1.066 189 T CB 1.410 70.420 68.868 0.237 0.000 1.414 189 T HN 0.294 nan 8.240 nan 0.000 0.488 190 L N 3.121 124.442 121.223 0.164 0.000 2.466 190 L HA 0.553 4.894 4.340 0.000 0.000 0.257 190 L C 0.250 176.992 176.870 -0.213 0.000 1.189 190 L CA -0.873 53.864 54.840 -0.173 0.000 0.813 190 L CB 0.489 42.257 42.059 -0.486 0.000 1.118 190 L HN 0.561 nan 8.230 nan 0.000 0.471 191 I N 1.479 121.854 120.570 -0.324 0.000 2.291 191 I HA 0.164 4.334 4.170 0.000 0.000 0.292 191 I C -0.762 175.115 176.117 -0.401 0.000 1.064 191 I CA 0.080 61.252 61.300 -0.213 0.000 1.269 191 I CB 0.116 38.038 38.000 -0.129 0.000 1.418 191 I HN 0.261 nan 8.210 nan 0.000 0.485 192 F N 5.463 125.333 119.950 -0.134 0.000 2.361 192 F HA 0.387 4.914 4.527 0.000 0.000 0.364 192 F C 0.509 176.240 175.800 -0.114 0.000 1.120 192 F CA -0.391 57.493 58.000 -0.192 0.000 1.102 192 F CB 0.882 39.763 39.000 -0.199 0.000 1.183 192 F HN 0.437 nan 8.300 nan 0.000 0.476 193 E N 3.449 123.658 120.200 0.015 0.000 2.274 193 E HA 0.253 4.603 4.350 0.000 0.000 0.269 193 E C -0.743 175.879 176.600 0.036 0.000 0.891 193 E CA -0.665 55.749 56.400 0.023 0.000 0.784 193 E CB 0.708 30.401 29.700 -0.012 0.000 1.225 193 E HN 0.745 nan 8.360 nan 0.000 0.412 194 N N 3.937 122.672 118.700 0.057 0.000 2.705 194 N HA -0.288 4.452 4.740 0.000 0.000 0.255 194 N C -0.431 175.143 175.510 0.106 0.000 1.008 194 N CA 0.778 53.870 53.050 0.070 0.000 0.742 194 N CB -0.932 37.588 38.487 0.055 0.000 0.906 194 N HN 0.818 nan 8.380 nan 0.000 0.541 195 N N -0.963 117.827 118.700 0.150 0.000 2.815 195 N HA -0.188 4.552 4.740 0.000 0.000 0.249 195 N C -1.523 174.174 175.510 0.312 0.000 1.114 195 N CA 1.610 54.811 53.050 0.251 0.000 0.717 195 N CB -0.418 38.175 38.487 0.176 0.000 1.074 195 N HN 0.713 nan 8.380 nan 0.000 0.555 196 D N -1.858 118.625 120.400 0.138 0.000 2.599 196 D HA 0.510 5.150 4.640 0.000 0.000 0.252 196 D C -1.197 174.906 176.300 -0.328 0.000 1.232 196 D CA -0.359 53.644 54.000 0.005 0.000 0.819 196 D CB 1.718 42.516 40.800 -0.003 0.000 1.401 196 D HN -0.094 nan 8.370 nan 0.000 0.429 197 V N 3.261 122.898 119.914 -0.462 0.000 2.370 197 V HA 0.336 4.457 4.120 0.000 0.000 0.279 197 V C 0.686 176.541 176.094 -0.399 0.000 1.029 197 V CA -0.453 61.470 62.300 -0.629 0.000 0.870 197 V CB 1.525 32.923 31.823 -0.710 0.000 0.984 197 V HN 0.430 nan 8.190 nan 0.000 0.451 198 K N 3.326 123.529 120.400 -0.327 0.000 2.358 198 K HA 0.468 4.788 4.320 0.000 0.000 0.197 198 K C 0.716 177.223 176.600 -0.156 0.000 1.025 198 K CA 0.604 56.771 56.287 -0.201 0.000 1.104 198 K CB 0.956 33.377 32.500 -0.133 0.000 0.855 198 K HN 0.936 nan 8.250 nan 0.000 0.531 199 G N 0.161 108.845 108.800 -0.193 0.000 2.291 199 G HA2 0.352 4.312 3.960 0.000 0.000 0.249 199 G HA3 0.352 4.312 3.960 0.000 0.000 0.249 199 G C -1.662 173.163 174.900 -0.124 0.000 1.340 199 G CA -0.339 44.694 45.100 -0.111 0.000 1.017 199 G HN 0.282 nan 8.290 nan 0.000 0.470 200 A N -1.736 121.079 122.820 -0.008 0.000 2.594 200 A HA 0.905 5.226 4.320 0.000 0.000 0.291 200 A C -1.253 176.425 177.584 0.156 0.000 1.105 200 A CA -0.116 51.925 52.037 0.007 0.000 0.694 200 A CB 1.818 20.771 19.000 -0.079 0.000 1.291 200 A HN 1.856 nan 8.150 nan 0.000 0.410 201 V N 1.333 121.332 119.914 0.143 0.000 2.540 201 V HA 0.656 4.777 4.120 0.000 0.000 0.302 201 V C 0.429 176.646 176.094 0.204 0.000 1.035 201 V CA -0.089 62.325 62.300 0.190 0.000 0.873 201 V CB 1.706 33.597 31.823 0.113 0.000 0.992 201 V HN 1.193 nan 8.190 nan 0.000 0.428 202 T N 1.399 116.119 114.554 0.276 0.000 2.897 202 T HA 0.629 4.980 4.350 0.000 0.000 0.278 202 T C 1.171 175.965 174.700 0.157 0.000 0.981 202 T CA 0.022 62.254 62.100 0.220 0.000 0.973 202 T CB 1.802 70.859 68.868 0.316 0.000 1.092 202 T HN 0.774 nan 8.240 nan 0.000 0.543 203 A N 0.496 123.391 122.820 0.124 0.000 2.168 203 A HA 0.032 4.352 4.320 0.000 0.000 0.215 203 A C 1.695 179.322 177.584 0.072 0.000 1.152 203 A CA 1.056 53.146 52.037 0.089 0.000 0.716 203 A CB -0.861 18.182 19.000 0.070 0.000 0.794 203 A HN 0.913 nan 8.150 nan 0.000 0.465 204 D N -1.949 118.502 120.400 0.084 0.000 2.349 204 D HA 0.234 4.874 4.640 0.000 0.000 0.224 204 D C 1.199 177.526 176.300 0.044 0.000 1.029 204 D CA 0.875 54.911 54.000 0.060 0.000 0.879 204 D CB -0.539 40.302 40.800 0.068 0.000 0.906 204 D HN 0.665 nan 8.370 nan 0.000 0.528 205 G N 0.433 109.266 108.800 0.055 0.000 2.195 205 G HA2 -0.329 3.631 3.960 0.000 0.000 0.246 205 G HA3 -0.329 3.631 3.960 0.000 0.000 0.246 205 G C 0.255 175.158 174.900 0.005 0.000 0.984 205 G CA 0.157 45.276 45.100 0.031 0.000 0.633 205 G HN 0.610 nan 8.290 nan 0.000 0.525 206 K N 0.663 121.065 120.400 0.004 0.000 2.401 206 K HA 0.513 4.833 4.320 0.000 0.000 0.278 206 K C 0.236 176.726 176.600 -0.184 0.000 1.018 206 K CA -0.414 55.786 56.287 -0.144 0.000 0.981 206 K CB 0.144 32.519 32.500 -0.209 0.000 0.933 206 K HN 0.239 nan 8.250 nan 0.000 0.477 207 I N 4.856 125.250 120.570 -0.294 0.000 2.315 207 I HA 0.145 4.315 4.170 0.000 0.000 0.291 207 I C -0.857 175.056 176.117 -0.341 0.000 1.006 207 I CA -0.467 60.715 61.300 -0.196 0.000 1.265 207 I CB 0.713 38.641 38.000 -0.121 0.000 1.387 207 I HN 0.572 nan 8.210 nan 0.000 0.475 208 W N 6.846 128.122 121.300 -0.041 0.000 2.347 208 W HA 0.469 5.129 4.660 0.000 0.000 0.321 208 W C 0.159 176.641 176.519 -0.063 0.000 0.971 208 W CA -0.605 56.711 57.345 -0.048 0.000 1.508 208 W CB 0.459 29.888 29.460 -0.053 0.000 1.299 208 W HN 0.250 nan 8.180 nan 0.000 0.399 209 R N 2.263 122.818 120.500 0.092 0.000 2.441 209 R HA 0.756 5.097 4.340 0.000 0.000 0.284 209 R C -0.053 176.277 176.300 0.049 0.000 1.070 209 R CA -0.337 55.785 56.100 0.037 0.000 1.047 209 R CB 1.197 31.494 30.300 -0.005 0.000 1.016 209 R HN 0.441 nan 8.270 nan 0.000 0.477 210 A N 1.720 124.543 122.820 0.005 0.000 2.549 210 A HA 0.234 4.554 4.320 0.000 0.000 0.297 210 A C 0.202 177.762 177.584 -0.041 0.000 1.061 210 A CA -0.712 51.324 52.037 -0.001 0.000 0.690 210 A CB 1.568 20.568 19.000 0.000 0.000 1.287 210 A HN 0.847 nan 8.150 nan 0.000 0.402 211 E N 0.196 120.382 120.200 -0.023 0.000 2.110 211 E HA -0.093 4.257 4.350 0.000 0.000 0.193 211 E C 0.115 176.656 176.600 -0.098 0.000 0.988 211 E CA 0.921 57.301 56.400 -0.034 0.000 0.804 211 E CB 0.125 29.832 29.700 0.012 0.000 0.745 211 E HN 0.408 nan 8.360 nan 0.000 0.458 212 R N -0.077 120.350 120.500 -0.121 0.000 2.725 212 R HA 0.391 4.731 4.340 0.000 0.000 0.277 212 R C -0.928 175.222 176.300 -0.249 0.000 0.987 212 R CA -0.349 55.601 56.100 -0.250 0.000 0.901 212 R CB 2.054 32.149 30.300 -0.343 0.000 1.207 212 R HN -0.139 nan 8.270 nan 0.000 0.463 213 T N 2.661 117.008 114.554 -0.346 0.000 2.812 213 T HA 0.540 4.890 4.350 0.000 0.000 0.282 213 T C -0.661 173.846 174.700 -0.323 0.000 0.990 213 T CA -0.387 61.571 62.100 -0.237 0.000 0.960 213 T CB 0.574 69.314 68.868 -0.214 0.000 0.948 213 T HN 0.219 nan 8.240 nan 0.000 0.438 214 F N 2.764 122.657 119.950 -0.094 0.000 2.415 214 F HA 0.518 5.045 4.527 0.000 0.000 0.348 214 F C 0.042 175.825 175.800 -0.029 0.000 1.119 214 F CA -1.136 56.838 58.000 -0.044 0.000 1.069 214 F CB 1.060 40.033 39.000 -0.045 0.000 1.124 214 F HN 0.253 nan 8.300 nan 0.000 0.472 215 L N 4.933 126.272 121.223 0.193 0.000 2.259 215 L HA 0.403 4.743 4.340 0.000 0.000 0.288 215 L C -0.728 176.287 176.870 0.242 0.000 1.051 215 L CA -0.102 54.842 54.840 0.174 0.000 0.824 215 L CB 0.307 42.502 42.059 0.228 0.000 1.206 215 L HN 0.793 nan 8.230 nan 0.000 0.429 216 C N 4.512 123.919 119.300 0.177 0.000 2.887 216 C HA 0.462 4.922 4.460 0.000 0.000 0.240 216 C C 1.400 176.472 174.990 0.137 0.000 1.872 216 C CA -0.227 58.907 59.018 0.193 0.000 1.626 216 C CB -0.541 27.316 27.740 0.195 0.000 3.115 216 C HN 0.893 nan 8.230 nan 0.000 0.488 217 A N 0.421 123.328 122.820 0.146 0.000 2.327 217 A HA 0.537 4.857 4.320 0.000 0.000 0.228 217 A C 1.564 179.223 177.584 0.125 0.000 1.275 217 A CA 0.978 53.105 52.037 0.151 0.000 0.875 217 A CB -0.640 18.511 19.000 0.251 0.000 0.925 217 A HN 1.130 nan 8.150 nan 0.000 0.493 218 G N -0.017 108.822 108.800 0.064 0.000 2.634 218 G HA2 -0.181 3.779 3.960 0.000 0.000 0.309 218 G HA3 -0.181 3.779 3.960 0.000 0.000 0.309 218 G C 1.471 176.388 174.900 0.028 0.000 1.265 218 G CA 1.143 46.242 45.100 -0.001 0.000 0.998 218 G HN 1.498 nan 8.290 nan 0.000 0.551 219 A N -1.007 121.849 122.820 0.060 0.000 2.076 219 A HA 0.220 4.540 4.320 0.000 0.000 0.220 219 A C 2.507 180.086 177.584 -0.007 0.000 1.160 219 A CA 2.739 54.815 52.037 0.066 0.000 0.653 219 A CB -0.428 18.665 19.000 0.156 0.000 0.801 219 A HN 1.304 nan 8.150 nan 0.000 0.455 220 S N -0.497 115.220 115.700 0.028 0.000 2.593 220 S HA 0.310 4.780 4.470 0.000 0.000 0.217 220 S C 1.906 176.605 174.600 0.166 0.000 0.966 220 S CA 0.424 58.654 58.200 0.050 0.000 0.914 220 S CB 0.023 63.296 63.200 0.122 0.000 0.776 220 S HN 0.746 nan 8.310 nan 0.000 0.523 221 A N 1.786 124.718 122.820 0.186 0.000 1.972 221 A HA 0.039 4.360 4.320 0.000 0.000 0.219 221 A C 2.233 180.058 177.584 0.402 0.000 1.169 221 A CA 1.557 53.812 52.037 0.364 0.000 0.635 221 A CB -1.188 17.934 19.000 0.202 0.000 0.810 221 A HN 0.519 nan 8.150 nan 0.000 0.446 222 G N -1.116 107.736 108.800 0.086 0.000 2.509 222 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 222 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 222 G C 1.452 176.444 174.900 0.153 0.000 1.124 222 G CA 0.867 46.079 45.100 0.187 0.000 0.776 222 G HN 0.649 nan 8.290 nan 0.000 0.547 223 Q N -0.766 118.968 119.800 -0.111 0.000 2.170 223 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 223 Q C 1.587 177.365 176.000 -0.370 0.000 0.976 223 Q CA 1.045 56.607 55.803 -0.403 0.000 0.858 223 Q CB -0.124 28.107 28.738 -0.845 0.000 0.907 223 Q HN 0.569 nan 8.270 nan 0.000 0.433 224 F N -0.662 119.441 119.950 0.256 0.000 2.698 224 F HA 0.245 4.772 4.527 0.000 0.000 0.295 224 F C 0.283 176.272 175.800 0.315 0.000 1.124 224 F CA -0.070 58.084 58.000 0.258 0.000 1.426 224 F CB 0.519 39.654 39.000 0.226 0.000 1.120 224 F HN 0.022 nan 8.300 nan 0.000 0.583 225 L N -0.660 120.839 121.223 0.461 0.000 2.518 225 L HA 0.393 4.733 4.340 0.000 0.000 0.257 225 L C -1.364 175.691 176.870 0.308 0.000 0.980 225 L CA -0.780 54.272 54.840 0.353 0.000 0.837 225 L CB 1.541 43.709 42.059 0.182 0.000 1.410 225 L HN -0.264 nan 8.230 nan 0.000 0.410 226 D N 2.139 122.690 120.400 0.252 0.000 2.383 226 D HA 0.126 4.766 4.640 0.000 0.000 0.245 226 D C 0.415 176.923 176.300 0.348 0.000 1.263 226 D CA 0.374 54.543 54.000 0.281 0.000 0.936 226 D CB 0.083 41.017 40.800 0.223 0.000 1.053 226 D HN 0.411 nan 8.370 nan 0.000 0.507 227 F N 2.767 122.920 119.950 0.338 0.000 2.811 227 F HA 0.064 4.591 4.527 0.000 0.000 0.301 227 F C 1.252 177.094 175.800 0.070 0.000 1.151 227 F CA -0.146 58.013 58.000 0.265 0.000 1.412 227 F CB 0.113 39.222 39.000 0.182 0.000 1.113 227 F HN 0.236 nan 8.300 nan 0.000 0.579 228 K N 1.337 121.905 120.400 0.281 0.000 3.148 228 K HA -0.301 4.019 4.320 0.000 0.000 0.267 228 K C -0.102 176.580 176.600 0.136 0.000 0.996 228 K CA 0.864 57.253 56.287 0.170 0.000 0.737 228 K CB -2.265 30.297 32.500 0.103 0.000 1.308 228 K HN 0.552 nan 8.250 nan 0.000 0.470 229 N N -1.240 117.610 118.700 0.251 0.000 2.909 229 N HA -0.218 4.522 4.740 0.000 0.000 0.242 229 N C 0.874 176.464 175.510 0.132 0.000 0.975 229 N CA 1.688 54.930 53.050 0.320 0.000 0.921 229 N CB -0.988 37.642 38.487 0.239 0.000 1.112 229 N HN 0.646 nan 8.380 nan 0.000 0.581 230 Q N -0.006 119.846 119.800 0.086 0.000 2.291 230 Q HA 0.095 4.435 4.340 0.000 0.000 0.205 230 Q C 0.381 176.379 176.000 -0.004 0.000 0.970 230 Q CA 0.802 56.587 55.803 -0.029 0.000 0.876 230 Q CB 0.250 28.933 28.738 -0.092 0.000 0.935 230 Q HN 0.447 nan 8.270 nan 0.000 0.455 231 L N 0.618 121.873 121.223 0.054 0.000 2.322 231 L HA 0.445 4.785 4.340 0.000 0.000 0.281 231 L C -0.182 176.831 176.870 0.239 0.000 1.014 231 L CA -0.570 54.287 54.840 0.027 0.000 0.815 231 L CB 1.752 43.683 42.059 -0.213 0.000 1.247 231 L HN -0.082 nan 8.230 nan 0.000 0.421 232 R N 4.516 125.171 120.500 0.259 0.000 2.312 232 R HA 0.387 4.727 4.340 0.000 0.000 0.310 232 R C -2.605 173.852 176.300 0.262 0.000 1.064 232 R CA -1.664 54.661 56.100 0.376 0.000 0.983 232 R CB 1.278 31.852 30.300 0.457 0.000 1.139 232 R HN 0.234 nan 8.270 nan 0.000 0.536 233 P HA 0.030 nan 4.420 nan 0.000 0.263 233 P C -1.171 176.411 177.300 0.469 0.000 1.195 233 P CA 0.482 63.771 63.100 0.315 0.000 0.762 233 P CB 1.053 32.856 31.700 0.171 0.000 0.799 234 T N 1.855 116.667 114.554 0.429 0.000 2.933 234 T HA 0.691 5.041 4.350 0.000 0.000 0.305 234 T C -0.890 173.558 174.700 -0.420 0.000 1.092 234 T CA -0.515 61.565 62.100 -0.032 0.000 1.008 234 T CB 1.950 70.713 68.868 -0.175 0.000 1.102 234 T HN 0.265 nan 8.240 nan 0.000 0.469 235 A N 2.017 124.210 122.820 -1.044 0.000 2.350 235 A HA 0.841 5.161 4.320 0.000 0.000 0.324 235 A C -1.061 176.033 177.584 -0.817 0.000 1.118 235 A CA -0.823 50.591 52.037 -1.038 0.000 0.783 235 A CB 1.242 19.302 19.000 -1.565 0.000 1.236 235 A HN 0.741 nan 8.150 nan 0.000 0.457 236 W N 0.165 121.420 121.300 -0.074 0.000 2.869 236 W HA 0.607 5.268 4.660 0.000 0.000 0.345 236 W C -0.237 176.331 176.519 0.083 0.000 1.191 236 W CA -0.220 57.166 57.345 0.068 0.000 1.104 236 W CB 1.861 31.290 29.460 -0.051 0.000 1.471 236 W HN 0.810 nan 8.180 nan 0.000 0.612 237 T N 0.378 115.156 114.554 0.374 0.000 2.876 237 T HA 0.712 5.062 4.350 0.000 0.000 0.289 237 T C -0.938 173.817 174.700 0.093 0.000 1.014 237 T CA -0.740 61.481 62.100 0.201 0.000 0.986 237 T CB 1.947 70.961 68.868 0.243 0.000 1.021 237 T HN 0.346 nan 8.240 nan 0.000 0.458 238 L N 0.486 121.709 121.223 0.000 0.000 2.424 238 L HA 0.989 5.329 4.340 0.000 0.000 0.258 238 L C -0.792 175.995 176.870 -0.138 0.000 0.995 238 L CA -1.255 53.562 54.840 -0.038 0.000 0.821 238 L CB 1.809 43.903 42.059 0.057 0.000 1.383 238 L HN 0.802 nan 8.230 nan 0.000 0.410 239 V N -2.105 117.712 119.914 -0.162 0.000 3.130 239 V HA 0.694 4.814 4.120 0.000 0.000 0.310 239 V C -1.051 175.112 176.094 0.114 0.000 1.158 239 V CA -0.386 61.755 62.300 -0.265 0.000 1.029 239 V CB 2.014 33.241 31.823 -0.993 0.000 1.057 239 V HN 0.990 nan 8.190 nan 0.000 0.436 240 H N 1.390 120.426 119.070 -0.056 0.000 2.569 240 H HA 0.703 5.259 4.556 0.000 0.000 0.357 240 H C -1.155 174.218 175.328 0.074 0.000 1.153 240 H CA -0.855 55.211 56.048 0.030 0.000 1.193 240 H CB 2.639 32.468 29.762 0.112 0.000 1.602 240 H HN 0.591 nan 8.280 nan 0.000 0.523 241 I N 1.873 122.532 120.570 0.148 0.000 2.436 241 I HA 0.312 4.482 4.170 0.000 0.000 0.289 241 I C -0.183 175.953 176.117 0.031 0.000 1.010 241 I CA -0.720 60.653 61.300 0.123 0.000 1.098 241 I CB 1.709 39.757 38.000 0.079 0.000 1.266 241 I HN 0.577 nan 8.210 nan 0.000 0.434 242 A N 7.877 130.722 122.820 0.043 0.000 2.309 242 A HA 0.612 4.932 4.320 0.000 0.000 0.290 242 A C -0.310 177.247 177.584 -0.044 0.000 1.206 242 A CA -0.356 51.683 52.037 0.003 0.000 0.850 242 A CB 0.196 19.214 19.000 0.031 0.000 1.118 242 A HN 0.687 nan 8.150 nan 0.000 0.523 243 L N 2.145 123.315 121.223 -0.088 0.000 2.395 243 L HA 0.247 4.587 4.340 0.000 0.000 0.269 243 L C 0.457 177.299 176.870 -0.046 0.000 1.133 243 L CA -0.594 54.179 54.840 -0.111 0.000 0.812 243 L CB 0.795 42.738 42.059 -0.193 0.000 1.125 243 L HN 0.663 nan 8.230 nan 0.000 0.452 244 K N 2.970 123.354 120.400 -0.027 0.000 2.319 244 K HA 0.075 4.395 4.320 0.000 0.000 0.265 244 K C -1.597 175.010 176.600 0.012 0.000 1.000 244 K CA -0.926 55.360 56.287 -0.001 0.000 0.943 244 K CB 0.285 32.789 32.500 0.007 0.000 0.950 244 K HN 0.222 nan 8.250 nan 0.000 0.485 245 P HA -0.282 nan 4.420 nan 0.000 0.216 245 P C 0.767 178.089 177.300 0.037 0.000 1.154 245 P CA 1.442 64.558 63.100 0.026 0.000 0.865 245 P CB 0.140 31.854 31.700 0.023 0.000 0.789 246 E N 0.170 120.393 120.200 0.037 0.000 2.347 246 E HA -0.176 4.175 4.350 0.000 0.000 0.196 246 E C 1.464 178.105 176.600 0.069 0.000 1.008 246 E CA 1.152 57.580 56.400 0.046 0.000 0.852 246 E CB -0.743 28.979 29.700 0.037 0.000 0.783 246 E HN 0.375 nan 8.360 nan 0.000 0.505 247 E N 0.655 120.903 120.200 0.079 0.000 2.299 247 E HA 0.034 4.384 4.350 0.000 0.000 0.193 247 E C 2.116 178.843 176.600 0.212 0.000 0.998 247 E CA 0.022 56.510 56.400 0.146 0.000 0.851 247 E CB 0.106 29.869 29.700 0.107 0.000 0.795 247 E HN 0.211 nan 8.360 nan 0.000 0.492 248 R N 0.764 121.339 120.500 0.126 0.000 2.083 248 R HA -0.147 4.194 4.340 0.000 0.000 0.237 248 R C 2.377 178.789 176.300 0.188 0.000 1.137 248 R CA 1.377 57.556 56.100 0.132 0.000 0.951 248 R CB -0.345 29.997 30.300 0.071 0.000 0.851 248 R HN 0.081 nan 8.270 nan 0.000 0.434 249 A N 1.126 124.029 122.820 0.139 0.000 1.940 249 A HA -0.181 4.139 4.320 0.000 0.000 0.219 249 A C 2.091 179.740 177.584 0.109 0.000 1.176 249 A CA 1.243 53.347 52.037 0.112 0.000 0.631 249 A CB -0.499 18.547 19.000 0.077 0.000 0.814 249 A HN 0.263 nan 8.150 nan 0.000 0.446 250 L N -1.682 119.602 121.223 0.102 0.000 2.131 250 L HA -0.115 4.225 4.340 0.000 0.000 0.210 250 L C 1.917 178.735 176.870 -0.086 0.000 1.092 250 L CA 1.766 56.590 54.840 -0.027 0.000 0.759 250 L CB -0.558 41.425 42.059 -0.128 0.000 0.903 250 L HN 0.499 nan 8.230 nan 0.000 0.435 251 Y N -0.875 119.454 120.300 0.049 0.000 2.466 251 Y HA 0.127 4.677 4.550 0.000 0.000 0.272 251 Y C 1.204 177.155 175.900 0.085 0.000 1.169 251 Y CA -0.132 58.005 58.100 0.062 0.000 1.285 251 Y CB -0.143 38.343 38.460 0.043 0.000 1.078 251 Y HN 0.037 nan 8.280 nan 0.000 0.523 252 K N 1.449 121.972 120.400 0.205 0.000 2.382 252 K HA -0.039 4.281 4.320 0.000 0.000 0.275 252 K C 0.294 177.003 176.600 0.183 0.000 1.009 252 K CA 0.264 56.663 56.287 0.187 0.000 0.970 252 K CB 0.187 32.779 32.500 0.155 0.000 0.934 252 K HN 0.288 nan 8.250 nan 0.000 0.479 253 N N 1.063 119.900 118.700 0.229 0.000 2.753 253 N HA -0.231 4.509 4.740 0.000 0.000 0.251 253 N C 0.114 175.756 175.510 0.221 0.000 1.097 253 N CA 1.371 54.564 53.050 0.237 0.000 0.786 253 N CB -1.820 36.773 38.487 0.176 0.000 1.137 253 N HN 0.692 nan 8.380 nan 0.000 0.566 254 I N -1.586 119.115 120.570 0.217 0.000 2.836 254 I HA 0.305 4.476 4.170 0.000 0.000 0.285 254 I C -1.877 174.376 176.117 0.227 0.000 1.174 254 I CA -1.275 60.141 61.300 0.194 0.000 1.405 254 I CB 0.138 38.257 38.000 0.197 0.000 1.385 254 I HN -0.234 nan 8.210 nan 0.000 0.594 255 P HA 0.106 nan 4.420 nan 0.000 0.272 255 P C -0.514 176.881 177.300 0.159 0.000 1.223 255 P CA -0.368 62.882 63.100 0.250 0.000 0.784 255 P CB 0.582 32.462 31.700 0.299 0.000 0.923 256 V N 3.500 123.508 119.914 0.157 0.000 2.599 256 V HA -0.020 4.100 4.120 0.000 0.000 0.300 256 V C 0.619 176.651 176.094 -0.103 0.000 1.034 256 V CA 0.566 62.829 62.300 -0.061 0.000 1.115 256 V CB -0.434 31.362 31.823 -0.046 0.000 0.934 256 V HN 0.317 nan 8.190 nan 0.000 0.485 257 I N 6.206 126.554 120.570 -0.370 0.000 2.330 257 I HA 0.419 4.589 4.170 0.000 0.000 0.289 257 I C -0.461 175.565 176.117 -0.151 0.000 1.001 257 I CA -0.324 60.793 61.300 -0.305 0.000 1.193 257 I CB 0.840 38.426 38.000 -0.691 0.000 1.345 257 I HN 0.578 nan 8.210 nan 0.000 0.461 258 F N 7.567 127.485 119.950 -0.052 0.000 2.539 258 F HA 0.488 5.015 4.527 0.000 0.000 0.318 258 F C -0.608 175.192 175.800 0.001 0.000 1.135 258 F CA -0.477 57.519 58.000 -0.007 0.000 0.915 258 F CB 1.351 40.286 39.000 -0.109 0.000 1.176 258 F HN 0.431 nan 8.300 nan 0.000 0.440 259 N N 7.127 125.365 118.700 -0.770 0.000 2.399 259 N HA 0.211 4.951 4.740 0.000 0.000 0.284 259 N C 0.550 175.397 175.510 -1.105 0.000 1.025 259 N CA -0.338 52.155 53.050 -0.928 0.000 0.885 259 N CB 1.704 39.459 38.487 -1.220 0.000 1.339 259 N HN 1.014 nan 8.380 nan 0.000 0.487 260 I N 2.654 122.683 120.570 -0.902 0.000 2.700 260 I HA -0.138 4.032 4.170 0.000 0.000 0.261 260 I C 0.732 176.718 176.117 -0.218 0.000 1.219 260 I CA 1.397 62.401 61.300 -0.493 0.000 1.463 260 I CB 0.386 38.378 38.000 -0.013 0.000 1.092 260 I HN 0.583 nan 8.210 nan 0.000 0.452 261 E N -0.526 119.486 120.200 -0.313 0.000 2.526 261 E HA 0.101 4.451 4.350 0.000 0.000 0.208 261 E C 1.308 177.805 176.600 -0.171 0.000 0.997 261 E CA -0.203 56.096 56.400 -0.169 0.000 0.961 261 E CB 0.579 30.141 29.700 -0.230 0.000 1.030 261 E HN 0.342 nan 8.360 nan 0.000 0.483 262 R N -0.541 119.807 120.500 -0.253 0.000 2.756 262 R HA 0.337 4.677 4.340 0.000 0.000 0.170 262 R C 0.873 177.134 176.300 -0.066 0.000 0.800 262 R CA 0.996 57.009 56.100 -0.145 0.000 1.052 262 R CB 1.163 31.355 30.300 -0.179 0.000 1.437 262 R HN 0.128 nan 8.270 nan 0.000 0.607 263 G N 0.782 109.509 108.800 -0.122 0.000 2.350 263 G HA2 0.251 4.211 3.960 0.000 0.000 0.282 263 G HA3 0.251 4.211 3.960 0.000 0.000 0.282 263 G C -1.637 173.321 174.900 0.097 0.000 1.314 263 G CA -0.560 44.532 45.100 -0.014 0.000 0.915 263 G HN 0.143 nan 8.290 nan 0.000 0.499 264 F N -1.498 118.478 119.950 0.043 0.000 2.686 264 F HA 0.911 5.438 4.527 0.000 0.000 0.311 264 F C -0.917 174.876 175.800 -0.012 0.000 1.128 264 F CA -1.611 56.358 58.000 -0.050 0.000 0.946 264 F CB 1.520 40.557 39.000 0.060 0.000 1.336 264 F HN 1.183 nan 8.300 nan 0.000 0.457 265 F N -0.736 119.188 119.950 -0.043 0.000 2.741 265 F HA 0.878 5.405 4.527 0.000 0.000 0.313 265 F C -2.330 173.235 175.800 -0.391 0.000 1.153 265 F CA -2.076 55.834 58.000 -0.150 0.000 0.931 265 F CB 1.363 40.347 39.000 -0.027 0.000 1.335 265 F HN 0.486 nan 8.300 nan 0.000 0.460 266 F N 0.024 120.105 119.950 0.218 0.000 2.620 266 F HA 0.480 5.007 4.527 0.000 0.000 0.320 266 F C -0.084 175.687 175.800 -0.050 0.000 1.069 266 F CA -1.144 56.807 58.000 -0.081 0.000 0.953 266 F CB 1.833 40.570 39.000 -0.438 0.000 1.322 266 F HN 0.749 nan 8.300 nan 0.000 0.479 267 E N 2.275 122.507 120.200 0.054 0.000 2.436 267 E HA 0.138 4.488 4.350 0.000 0.000 0.262 267 E C -2.589 173.961 176.600 -0.084 0.000 1.063 267 E CA -1.557 54.882 56.400 0.065 0.000 0.944 267 E CB -0.204 29.576 29.700 0.135 0.000 0.950 267 E HN 0.119 nan 8.360 nan 0.000 0.444 268 P HA -0.069 nan 4.420 nan 0.000 0.269 268 P C -0.449 176.782 177.300 -0.116 0.000 1.209 268 P CA 0.066 63.104 63.100 -0.104 0.000 0.776 268 P CB 0.489 32.148 31.700 -0.069 0.000 0.876 269 D N 2.271 122.577 120.400 -0.156 0.000 2.360 269 D HA -0.020 4.620 4.640 0.000 0.000 0.242 269 D C 0.797 177.112 176.300 0.024 0.000 1.184 269 D CA -0.085 53.862 54.000 -0.089 0.000 0.930 269 D CB 0.834 41.566 40.800 -0.112 0.000 1.161 269 D HN 0.244 nan 8.370 nan 0.000 0.447 270 E N 0.571 120.832 120.200 0.103 0.000 2.107 270 E HA -0.153 4.197 4.350 0.000 0.000 0.191 270 E C 1.602 178.245 176.600 0.072 0.000 0.982 270 E CA 0.711 57.173 56.400 0.104 0.000 0.809 270 E CB -0.083 29.703 29.700 0.143 0.000 0.756 270 E HN 0.747 nan 8.360 nan 0.000 0.459 271 E N 0.546 120.790 120.200 0.073 0.000 2.072 271 E HA -0.113 4.237 4.350 0.000 0.000 0.191 271 E C 1.388 178.006 176.600 0.031 0.000 0.985 271 E CA 0.946 57.376 56.400 0.050 0.000 0.801 271 E CB 0.257 29.990 29.700 0.056 0.000 0.750 271 E HN 0.012 nan 8.360 nan 0.000 0.452 272 R N -1.966 118.548 120.500 0.023 0.000 2.541 272 R HA 0.175 4.515 4.340 0.000 0.000 0.332 272 R C 0.508 176.810 176.300 0.004 0.000 0.951 272 R CA 0.425 56.533 56.100 0.015 0.000 1.136 272 R CB 1.505 31.817 30.300 0.020 0.000 1.449 272 R HN 0.215 nan 8.270 nan 0.000 0.531 273 G N 2.251 111.048 108.800 -0.005 0.000 2.249 273 G HA2 -0.308 3.652 3.960 0.000 0.000 0.273 273 G HA3 -0.308 3.652 3.960 0.000 0.000 0.273 273 G C -0.332 174.530 174.900 -0.065 0.000 1.036 273 G CA 0.346 45.431 45.100 -0.025 0.000 0.824 273 G HN 0.368 nan 8.290 nan 0.000 0.504 274 E N -0.507 119.645 120.200 -0.079 0.000 2.174 274 E HA 0.458 4.808 4.350 0.000 0.000 0.282 274 E C 0.668 177.139 176.600 -0.214 0.000 0.992 274 E CA -0.732 55.601 56.400 -0.112 0.000 0.803 274 E CB 1.162 30.833 29.700 -0.047 0.000 1.090 274 E HN 0.361 nan 8.360 nan 0.000 0.396 275 I N 3.838 124.297 120.570 -0.186 0.000 2.379 275 I HA 0.056 4.226 4.170 0.000 0.000 0.290 275 I C 0.545 176.552 176.117 -0.184 0.000 1.063 275 I CA -0.222 60.977 61.300 -0.169 0.000 1.351 275 I CB 0.376 38.276 38.000 -0.166 0.000 1.410 275 I HN 0.184 nan 8.210 nan 0.000 0.505 276 K N 8.045 128.324 120.400 -0.203 0.000 2.258 276 K HA 0.518 4.838 4.320 0.000 0.000 0.284 276 K C -0.983 175.679 176.600 0.104 0.000 1.051 276 K CA -0.429 55.763 56.287 -0.160 0.000 0.923 276 K CB 0.862 33.184 32.500 -0.296 0.000 1.046 276 K HN 0.465 nan 8.250 nan 0.000 0.474 277 I N 3.441 124.024 120.570 0.021 0.000 2.498 277 I HA 0.282 4.452 4.170 0.000 0.000 0.290 277 I C -0.678 175.338 176.117 -0.169 0.000 1.032 277 I CA -0.673 60.615 61.300 -0.020 0.000 1.073 277 I CB 1.930 39.910 38.000 -0.033 0.000 1.251 277 I HN 0.433 nan 8.210 nan 0.000 0.426 278 C N 3.720 122.766 119.300 -0.423 0.000 2.417 278 C HA 0.470 4.930 4.460 0.000 0.000 0.324 278 C C -0.544 174.258 174.990 -0.313 0.000 1.240 278 C CA -0.759 57.977 59.018 -0.470 0.000 1.632 278 C CB 1.001 28.199 27.740 -0.904 0.000 2.241 278 C HN 0.753 nan 8.230 nan 0.000 0.499 279 D N 2.281 122.635 120.400 -0.077 0.000 2.264 279 D HA 0.149 4.789 4.640 0.000 0.000 0.250 279 D C -0.204 176.151 176.300 0.091 0.000 1.113 279 D CA -0.126 53.902 54.000 0.047 0.000 0.871 279 D CB 0.802 41.688 40.800 0.144 0.000 1.167 279 D HN 0.382 nan 8.370 nan 0.000 0.447 280 E N 1.356 121.598 120.200 0.071 0.000 2.338 280 E HA 0.262 4.612 4.350 0.000 0.000 0.272 280 E C -0.273 176.423 176.600 0.160 0.000 1.029 280 E CA -0.015 56.431 56.400 0.076 0.000 0.872 280 E CB 0.778 30.503 29.700 0.041 0.000 1.015 280 E HN 0.737 nan 8.360 nan 0.000 0.417 281 H N -0.911 118.289 119.070 0.217 0.000 2.987 281 H HA 0.295 4.851 4.556 0.000 0.000 0.316 281 H C -2.697 172.770 175.328 0.231 0.000 1.380 281 H CA -1.446 54.675 56.048 0.123 0.000 1.160 281 H CB 0.575 30.324 29.762 -0.022 0.000 1.865 281 H HN 0.082 nan 8.280 nan 0.000 0.521 282 P HA 0.180 nan 4.420 nan 0.000 0.242 282 P C 0.165 177.553 177.300 0.145 0.000 1.197 282 P CA 1.633 64.837 63.100 0.173 0.000 0.765 282 P CB 0.120 31.817 31.700 -0.004 0.000 0.936 283 G N -1.318 107.485 108.800 0.005 0.000 2.619 283 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 283 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 283 G C -1.625 172.800 174.900 -0.791 0.000 1.256 283 G CA -1.069 43.547 45.100 -0.807 0.000 0.826 283 G HN -0.029 nan 8.290 nan 0.000 0.619 284 Y N 0.702 120.491 120.300 -0.852 0.000 2.352 284 Y HA 0.651 5.201 4.550 0.000 0.000 0.339 284 Y C 1.311 176.820 175.900 -0.651 0.000 0.992 284 Y CA 0.125 57.693 58.100 -0.886 0.000 1.100 284 Y CB 2.232 39.670 38.460 -1.702 0.000 1.192 284 Y HN 0.902 nan 8.280 nan 0.000 0.458 285 T N -0.648 113.801 114.554 -0.174 0.000 2.897 285 T HA 0.537 4.887 4.350 0.000 0.000 0.278 285 T C -0.421 174.487 174.700 0.346 0.000 0.981 285 T CA -0.646 61.525 62.100 0.118 0.000 0.973 285 T CB 1.830 70.761 68.868 0.104 0.000 1.092 285 T HN 0.574 nan 8.240 nan 0.000 0.543 289 Q N 2.249 122.009 119.800 -0.066 0.000 2.296 289 Q HA 0.632 4.972 4.340 0.000 0.000 0.257 289 Q C 0.103 176.079 176.000 -0.040 0.000 0.942 289 Q CA -0.259 55.506 55.803 -0.063 0.000 0.939 289 Q CB 1.511 30.208 28.738 -0.069 0.000 1.198 289 Q HN 1.012 nan 8.270 nan 0.000 0.429 290 S N 2.026 117.704 115.700 -0.038 0.000 2.655 290 S HA 0.260 4.730 4.470 0.000 0.000 0.265 290 S C 1.002 175.588 174.600 -0.022 0.000 1.240 290 S CA -0.132 58.053 58.200 -0.026 0.000 0.986 290 S CB 1.214 64.400 63.200 -0.024 0.000 0.985 290 S HN 0.821 nan 8.310 nan 0.000 0.562 291 A N 0.476 123.286 122.820 -0.016 0.000 1.972 291 A HA -0.126 4.194 4.320 0.000 0.000 0.219 291 A C 1.594 179.171 177.584 -0.011 0.000 1.169 291 A CA 1.832 53.861 52.037 -0.013 0.000 0.635 291 A CB -0.909 18.085 19.000 -0.010 0.000 0.810 291 A HN 0.872 nan 8.150 nan 0.000 0.446 292 D N -1.644 118.750 120.400 -0.010 0.000 2.311 292 D HA 0.057 4.697 4.640 0.000 0.000 0.212 292 D C 1.471 177.767 176.300 -0.007 0.000 0.972 292 D CA 1.862 55.858 54.000 -0.006 0.000 0.887 292 D CB -0.145 40.653 40.800 -0.004 0.000 0.915 292 D HN 0.603 nan 8.370 nan 0.000 0.497 293 G N -0.998 107.794 108.800 -0.014 0.000 2.225 293 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 293 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 293 G C 0.721 175.606 174.900 -0.025 0.000 0.988 293 G CA 0.698 45.787 45.100 -0.017 0.000 0.625 293 G HN 0.492 nan 8.290 nan 0.000 0.527 298 I N 5.976 126.563 120.570 0.029 0.000 2.355 298 I HA 0.457 4.627 4.170 0.000 0.000 0.288 298 I C -2.226 173.727 176.117 -0.273 0.000 0.999 298 I CA -2.383 58.865 61.300 -0.087 0.000 1.163 298 I CB 1.107 39.092 38.000 -0.024 0.000 1.316 298 I HN 0.381 nan 8.210 nan 0.000 0.454 299 P HA 0.389 nan 4.420 nan 0.000 0.274 299 P C -0.956 175.962 177.300 -0.637 0.000 1.237 299 P CA 0.053 62.239 63.100 -1.524 0.000 0.793 299 P CB 0.534 31.285 31.700 -1.582 0.000 0.977 300 F N -2.511 117.073 119.950 -0.610 0.000 2.631 300 F HA 0.574 5.101 4.527 0.000 0.000 0.308 300 F C -0.500 175.282 175.800 -0.030 0.000 1.097 300 F CA -1.522 56.351 58.000 -0.212 0.000 0.952 300 F CB 1.307 40.225 39.000 -0.137 0.000 1.307 300 F HN 0.223 nan 8.300 nan 0.000 0.450 301 E N 1.973 122.258 120.200 0.141 0.000 2.331 301 E HA 0.446 4.796 4.350 0.000 0.000 0.272 301 E C -1.385 175.287 176.600 0.119 0.000 1.036 301 E CA -0.613 55.849 56.400 0.103 0.000 0.864 301 E CB 1.189 30.965 29.700 0.126 0.000 1.035 301 E HN 0.638 nan 8.360 nan 0.000 0.408 302 K N 2.047 122.460 120.400 0.022 0.000 2.589 302 K HA 0.208 4.528 4.320 0.000 0.000 0.253 302 K C -1.370 175.197 176.600 -0.056 0.000 0.974 302 K CA -0.350 55.897 56.287 -0.067 0.000 0.835 302 K CB 1.572 33.942 32.500 -0.217 0.000 1.272 302 K HN 0.341 nan 8.250 nan 0.000 0.444 303 T N 4.488 119.028 114.554 -0.022 0.000 3.256 303 T HA 0.314 4.664 4.350 0.000 0.000 0.237 303 T C -0.583 174.061 174.700 -0.093 0.000 0.908 303 T CA -0.380 61.698 62.100 -0.037 0.000 0.966 303 T CB -0.202 68.778 68.868 0.187 0.000 1.134 303 T HN 0.346 nan 8.240 nan 0.000 0.573 304 Q N 1.038 120.801 119.800 -0.062 0.000 2.648 304 Q HA 0.593 4.933 4.340 0.000 0.000 0.300 304 Q C -0.775 175.370 176.000 0.242 0.000 0.954 304 Q CA -0.844 55.004 55.803 0.076 0.000 0.757 304 Q CB 2.435 31.279 28.738 0.178 0.000 1.482 304 Q HN 0.527 nan 8.270 nan 0.000 0.437 305 I N -2.792 117.943 120.570 0.274 0.000 2.892 305 I HA 0.698 4.868 4.170 0.000 0.000 0.306 305 I C -2.647 173.433 176.117 -0.062 0.000 1.078 305 I CA -2.818 58.578 61.300 0.160 0.000 1.032 305 I CB 2.434 40.437 38.000 0.005 0.000 1.229 305 I HN 0.168 nan 8.210 nan 0.000 0.435 306 P HA 0.069 nan 4.420 nan 0.000 0.266 306 P C -0.067 177.075 177.300 -0.264 0.000 1.195 306 P CA -0.091 62.591 63.100 -0.698 0.000 0.768 306 P CB 0.711 31.990 31.700 -0.702 0.000 0.838 307 K N 3.154 123.431 120.400 -0.205 0.000 2.103 307 K HA -0.228 4.092 4.320 0.000 0.000 0.207 307 K C 1.301 177.877 176.600 -0.040 0.000 1.048 307 K CA 1.948 58.197 56.287 -0.064 0.000 0.930 307 K CB -0.502 31.968 32.500 -0.050 0.000 0.716 307 K HN 0.339 nan 8.250 nan 0.000 0.444 308 E N -0.074 120.080 120.200 -0.076 0.000 2.160 308 E HA -0.129 4.221 4.350 0.000 0.000 0.195 308 E C 1.884 178.477 176.600 -0.013 0.000 0.991 308 E CA 1.349 57.724 56.400 -0.042 0.000 0.810 308 E CB -0.405 29.262 29.700 -0.055 0.000 0.742 308 E HN 0.433 nan 8.360 nan 0.000 0.466 309 A N 1.060 123.870 122.820 -0.016 0.000 1.898 309 A HA -0.253 4.067 4.320 0.000 0.000 0.216 309 A C 2.198 179.821 177.584 0.066 0.000 1.181 309 A CA 1.651 53.706 52.037 0.029 0.000 0.620 309 A CB -0.534 18.484 19.000 0.030 0.000 0.819 309 A HN 0.334 nan 8.150 nan 0.000 0.442 310 E N -0.429 119.833 120.200 0.103 0.000 2.058 310 E HA -0.196 4.154 4.350 0.000 0.000 0.194 310 E C 1.912 178.622 176.600 0.184 0.000 0.997 310 E CA 1.879 58.430 56.400 0.251 0.000 0.801 310 E CB -0.304 29.585 29.700 0.316 0.000 0.746 310 E HN 0.518 nan 8.360 nan 0.000 0.450 311 T N 0.629 115.238 114.554 0.092 0.000 2.720 311 T HA -0.170 4.180 4.350 0.000 0.000 0.268 311 T C 1.861 176.598 174.700 0.060 0.000 1.037 311 T CA 1.572 63.706 62.100 0.056 0.000 1.144 311 T CB -0.245 68.636 68.868 0.021 0.000 0.864 311 T HN 0.218 nan 8.240 nan 0.000 0.444 312 R N 0.239 120.775 120.500 0.060 0.000 2.081 312 R HA -0.031 4.309 4.340 0.000 0.000 0.235 312 R C 2.569 178.913 176.300 0.075 0.000 1.131 312 R CA 0.998 57.135 56.100 0.062 0.000 0.960 312 R CB -0.764 29.578 30.300 0.070 0.000 0.856 312 R HN 0.241 nan 8.270 nan 0.000 0.436 313 V N 1.186 121.153 119.914 0.088 0.000 2.255 313 V HA -0.294 3.826 4.120 0.000 0.000 0.247 313 V C 2.317 178.477 176.094 0.110 0.000 1.051 313 V CA 1.869 64.219 62.300 0.084 0.000 1.018 313 V CB -0.489 31.364 31.823 0.050 0.000 0.641 313 V HN 0.334 nan 8.190 nan 0.000 0.445 314 R N -0.108 120.477 120.500 0.141 0.000 2.115 314 R HA -0.074 4.266 4.340 0.000 0.000 0.230 314 R C 2.406 178.729 176.300 0.037 0.000 1.111 314 R CA 1.287 57.441 56.100 0.089 0.000 0.976 314 R CB -0.545 29.794 30.300 0.066 0.000 0.870 314 R HN 0.554 nan 8.270 nan 0.000 0.445 315 A N 1.525 124.370 122.820 0.042 0.000 1.902 315 A HA -0.166 4.154 4.320 0.000 0.000 0.217 315 A C 2.113 179.720 177.584 0.039 0.000 1.181 315 A CA 1.123 53.177 52.037 0.029 0.000 0.623 315 A CB -0.471 18.549 19.000 0.033 0.000 0.818 315 A HN 0.266 nan 8.150 nan 0.000 0.443 316 L N -0.126 121.138 121.223 0.069 0.000 2.012 316 L HA -0.140 4.200 4.340 0.000 0.000 0.210 316 L C 2.261 179.167 176.870 0.060 0.000 1.073 316 L CA 1.866 56.777 54.840 0.120 0.000 0.748 316 L CB -0.556 41.593 42.059 0.151 0.000 0.891 316 L HN 0.390 nan 8.230 nan 0.000 0.431 317 L N -0.623 120.604 121.223 0.007 0.000 2.042 317 L HA -0.245 4.095 4.340 0.000 0.000 0.210 317 L C 2.664 179.461 176.870 -0.121 0.000 1.076 317 L CA 1.519 56.308 54.840 -0.084 0.000 0.749 317 L CB -0.597 41.418 42.059 -0.073 0.000 0.893 317 L HN 0.256 nan 8.230 nan 0.000 0.432 318 K N 0.512 120.860 120.400 -0.086 0.000 2.089 318 K HA -0.223 4.097 4.320 0.000 0.000 0.210 318 K C 1.880 178.365 176.600 -0.192 0.000 1.048 318 K CA 1.605 57.827 56.287 -0.109 0.000 0.926 318 K CB -0.077 32.381 32.500 -0.070 0.000 0.714 318 K HN 0.325 nan 8.250 nan 0.000 0.448 319 E N -0.463 119.604 120.200 -0.221 0.000 2.427 319 E HA -0.040 4.310 4.350 0.000 0.000 0.196 319 E C 0.281 176.343 176.600 -0.897 0.000 1.028 319 E CA 0.927 57.074 56.400 -0.421 0.000 0.864 319 E CB 0.223 29.787 29.700 -0.227 0.000 0.813 319 E HN 0.464 nan 8.360 nan 0.000 0.514 323 Q N 1.478 121.251 119.800 -0.046 0.000 2.291 323 Q HA -0.035 4.305 4.340 0.000 0.000 0.206 323 Q C 1.278 177.262 176.000 -0.026 0.000 0.976 323 Q CA 1.270 57.061 55.803 -0.020 0.000 0.875 323 Q CB -0.390 28.357 28.738 0.015 0.000 0.927 323 Q HN 0.476 nan 8.270 nan 0.000 0.450 324 L N -0.124 121.070 121.223 -0.048 0.000 2.693 324 L HA 0.336 4.676 4.340 0.000 0.000 0.235 324 L C 2.166 179.001 176.870 -0.060 0.000 1.127 324 L CA 0.328 55.130 54.840 -0.064 0.000 0.914 324 L CB -0.080 41.914 42.059 -0.109 0.000 1.193 324 L HN 0.125 nan 8.230 nan 0.000 0.502 325 A N -0.002 122.782 122.820 -0.060 0.000 2.067 325 A HA -0.147 4.173 4.320 0.000 0.000 0.219 325 A C 1.373 178.926 177.584 -0.052 0.000 1.158 325 A CA 1.447 53.455 52.037 -0.047 0.000 0.661 325 A CB -0.193 18.775 19.000 -0.054 0.000 0.801 325 A HN 0.292 nan 8.150 nan 0.000 0.452 326 D N -0.549 119.810 120.400 -0.067 0.000 2.363 326 D HA 0.081 4.721 4.640 0.000 0.000 0.214 326 D C 0.280 176.509 176.300 -0.118 0.000 1.093 326 D CA -0.035 53.909 54.000 -0.094 0.000 0.837 326 D CB 0.060 40.816 40.800 -0.074 0.000 0.948 326 D HN 0.186 nan 8.370 nan 0.000 0.507 327 R N 2.195 122.637 120.500 -0.097 0.000 2.537 327 R HA 0.186 4.526 4.340 0.000 0.000 0.280 327 R C -2.185 174.017 176.300 -0.163 0.000 1.058 327 R CA -1.249 54.797 56.100 -0.089 0.000 1.057 327 R CB -0.147 30.127 30.300 -0.042 0.000 0.973 327 R HN 0.068 nan 8.270 nan 0.000 0.438 328 P HA 0.023 nan 4.420 nan 0.000 0.268 328 P C -0.506 176.752 177.300 -0.070 0.000 1.205 328 P CA 0.023 63.001 63.100 -0.204 0.000 0.771 328 P CB 0.297 31.940 31.700 -0.094 0.000 0.858 329 F N 0.690 120.645 119.950 0.008 0.000 2.471 329 F HA 0.068 4.595 4.527 0.000 0.000 0.353 329 F C 1.989 177.816 175.800 0.044 0.000 1.113 329 F CA -0.344 57.673 58.000 0.027 0.000 1.262 329 F CB -0.270 38.740 39.000 0.017 0.000 1.146 329 F HN 0.320 nan 8.300 nan 0.000 0.578 330 S N 1.415 117.287 115.700 0.286 0.000 2.503 330 S HA 0.217 4.687 4.470 0.000 0.000 0.217 330 S C -0.177 174.567 174.600 0.240 0.000 0.999 330 S CA 0.038 58.361 58.200 0.205 0.000 0.914 330 S CB -0.127 63.175 63.200 0.169 0.000 0.782 330 S HN 0.465 nan 8.310 nan 0.000 0.520 331 F N 0.575 120.533 119.950 0.014 0.000 2.665 331 F HA 0.674 5.201 4.527 0.000 0.000 0.308 331 F C -1.663 174.059 175.800 -0.129 0.000 1.112 331 F CA -0.780 57.135 58.000 -0.142 0.000 0.972 331 F CB 1.229 39.958 39.000 -0.451 0.000 1.295 331 F HN 0.146 nan 8.300 nan 0.000 0.440 332 A N 4.887 127.097 122.820 -1.017 0.000 2.540 332 A HA 0.871 5.191 4.320 0.000 0.000 0.297 332 A C -1.515 175.541 177.584 -0.880 0.000 1.056 332 A CA -0.620 50.978 52.037 -0.732 0.000 0.700 332 A CB 1.843 20.677 19.000 -0.275 0.000 1.280 332 A HN 1.117 nan 8.150 nan 0.000 0.398 333 R N 1.347 121.505 120.500 -0.571 0.000 2.734 333 R HA 0.779 5.119 4.340 0.000 0.000 0.271 333 R C -0.976 175.262 176.300 -0.103 0.000 1.021 333 R CA -0.806 55.109 56.100 -0.309 0.000 0.893 333 R CB 0.949 31.085 30.300 -0.274 0.000 1.244 333 R HN 1.121 nan 8.270 nan 0.000 0.464 334 I N -0.978 119.561 120.570 -0.052 0.000 2.577 334 I HA 0.678 4.848 4.170 0.000 0.000 0.300 334 I C -0.616 175.480 176.117 -0.035 0.000 0.990 334 I CA -0.891 60.373 61.300 -0.061 0.000 1.283 334 I CB 1.781 39.680 38.000 -0.169 0.000 1.411 334 I HN 0.683 nan 8.210 nan 0.000 0.515 335 C N 5.793 125.060 119.300 -0.054 0.000 2.516 335 C HA 0.625 5.085 4.460 0.000 0.000 0.338 335 C C -1.327 173.714 174.990 0.085 0.000 1.132 335 C CA -0.390 58.682 59.018 0.092 0.000 1.310 335 C CB 0.279 28.110 27.740 0.153 0.000 1.898 335 C HN 0.907 nan 8.230 nan 0.000 0.452 336 W N 4.534 125.915 121.300 0.135 0.000 2.551 336 W HA 0.721 5.381 4.660 0.000 0.000 0.330 336 W C 0.471 177.095 176.519 0.175 0.000 1.063 336 W CA -0.203 57.230 57.345 0.147 0.000 1.222 336 W CB 1.596 31.085 29.460 0.047 0.000 1.349 336 W HN 0.927 nan 8.180 nan 0.000 0.536 337 C N 1.649 121.249 119.300 0.501 0.000 3.312 337 C HA 0.951 5.411 4.460 0.000 0.000 0.368 337 C C -0.926 174.260 174.990 0.328 0.000 2.465 337 C CA -0.498 58.723 59.018 0.338 0.000 1.359 337 C CB 0.931 28.832 27.740 0.269 0.000 2.896 337 C HN 0.744 nan 8.230 nan 0.000 0.470 338 A N 1.968 124.911 122.820 0.206 0.000 2.437 338 A HA 0.628 4.948 4.320 0.000 0.000 0.293 338 A C -1.814 175.857 177.584 0.145 0.000 1.038 338 A CA -0.250 51.889 52.037 0.171 0.000 0.708 338 A CB 0.849 19.888 19.000 0.065 0.000 1.251 338 A HN 0.776 nan 8.150 nan 0.000 0.409 339 D N 2.701 123.209 120.400 0.180 0.000 2.198 339 D HA 0.461 5.101 4.640 0.000 0.000 0.245 339 D C 0.797 177.146 176.300 0.081 0.000 1.079 339 D CA 0.368 54.454 54.000 0.144 0.000 0.854 339 D CB 1.818 42.723 40.800 0.175 0.000 1.148 339 D HN 0.675 nan 8.370 nan 0.000 0.456 340 T N -1.560 113.024 114.554 0.051 0.000 2.788 340 T HA 0.380 4.730 4.350 0.000 0.000 0.287 340 T C 1.347 176.023 174.700 -0.040 0.000 1.007 340 T CA -0.645 61.453 62.100 -0.003 0.000 1.005 340 T CB 1.211 70.083 68.868 0.006 0.000 1.012 340 T HN 0.261 nan 8.240 nan 0.000 0.530 341 A N 1.302 124.064 122.820 -0.097 0.000 2.121 341 A HA -0.012 4.308 4.320 0.000 0.000 0.218 341 A C 1.752 179.281 177.584 -0.092 0.000 1.154 341 A CA 1.165 53.124 52.037 -0.130 0.000 0.679 341 A CB -0.832 18.058 19.000 -0.183 0.000 0.795 341 A HN 0.922 nan 8.150 nan 0.000 0.458 342 N N -2.133 116.524 118.700 -0.072 0.000 2.177 342 N HA 0.070 4.810 4.740 0.000 0.000 0.218 342 N C 0.257 175.732 175.510 -0.058 0.000 1.182 342 N CA -0.065 52.946 53.050 -0.066 0.000 0.882 342 N CB -0.222 38.222 38.487 -0.072 0.000 1.052 342 N HN 0.351 nan 8.380 nan 0.000 0.519 343 R N -0.055 120.424 120.500 -0.035 0.000 3.627 343 R HA -0.145 4.195 4.340 0.000 0.000 0.281 343 R C -0.913 175.341 176.300 -0.076 0.000 1.140 343 R CA 0.883 56.973 56.100 -0.018 0.000 0.761 343 R CB -1.371 28.923 30.300 -0.011 0.000 1.181 343 R HN 0.421 nan 8.270 nan 0.000 0.472 344 E N 0.305 120.455 120.200 -0.085 0.000 2.248 344 E HA 0.217 4.567 4.350 0.000 0.000 0.272 344 E C 0.353 176.965 176.600 0.020 0.000 1.008 344 E CA -0.594 55.706 56.400 -0.166 0.000 0.856 344 E CB 0.412 30.033 29.700 -0.133 0.000 1.120 344 E HN -0.110 nan 8.360 nan 0.000 0.397 345 F N 0.912 120.896 119.950 0.056 0.000 2.545 345 F HA 0.029 4.556 4.527 0.000 0.000 0.348 345 F C 0.890 176.773 175.800 0.138 0.000 1.163 345 F CA -0.593 57.496 58.000 0.147 0.000 1.331 345 F CB -0.135 38.978 39.000 0.189 0.000 1.138 345 F HN 0.183 nan 8.300 nan 0.000 0.602 346 L N 4.610 126.088 121.223 0.424 0.000 2.335 346 L HA 0.521 4.861 4.340 0.000 0.000 0.268 346 L C -0.956 176.144 176.870 0.384 0.000 1.037 346 L CA -0.083 54.962 54.840 0.342 0.000 0.895 346 L CB -0.202 42.049 42.059 0.319 0.000 1.266 346 L HN 0.436 nan 8.230 nan 0.000 0.439 347 I N 4.245 125.003 120.570 0.313 0.000 2.476 347 I HA 0.512 4.682 4.170 0.000 0.000 0.281 347 I C -1.069 175.193 176.117 0.242 0.000 1.040 347 I CA -0.269 61.190 61.300 0.265 0.000 1.094 347 I CB 1.673 39.772 38.000 0.165 0.000 1.219 347 I HN 0.432 nan 8.210 nan 0.000 0.450 348 D N 4.111 124.662 120.400 0.252 0.000 2.742 348 D HA 0.279 4.919 4.640 0.000 0.000 0.262 348 D C -0.897 175.498 176.300 0.158 0.000 1.240 348 D CA -0.731 53.411 54.000 0.237 0.000 0.752 348 D CB 1.986 42.959 40.800 0.288 0.000 1.290 348 D HN 0.249 nan 8.370 nan 0.000 0.420 349 R N 0.987 121.547 120.500 0.100 0.000 2.543 349 R HA 0.170 4.511 4.340 0.000 0.000 0.277 349 R C 0.501 176.770 176.300 -0.052 0.000 1.074 349 R CA -0.427 55.683 56.100 0.017 0.000 1.076 349 R CB 0.359 30.660 30.300 0.003 0.000 0.993 349 R HN 0.375 nan 8.270 nan 0.000 0.459 350 H N 5.156 124.095 119.070 -0.218 0.000 2.848 350 H HA 0.027 4.583 4.556 0.000 0.000 0.341 350 H C -1.520 173.540 175.328 -0.447 0.000 1.060 350 H CA -1.623 54.124 56.048 -0.502 0.000 1.444 350 H CB 1.415 30.911 29.762 -0.443 0.000 1.446 350 H HN 0.416 nan 8.280 nan 0.000 0.583 351 P HA -0.118 nan 4.420 nan 0.000 0.223 351 P C 1.127 178.285 177.300 -0.235 0.000 1.151 351 P CA 1.112 63.959 63.100 -0.422 0.000 0.787 351 P CB 0.469 31.887 31.700 -0.469 0.000 0.788 352 Q N -1.341 118.343 119.800 -0.194 0.000 2.481 352 Q HA 0.019 4.359 4.340 0.000 0.000 0.219 352 Q C 0.074 176.030 176.000 -0.073 0.000 0.920 352 Q CA 0.164 55.865 55.803 -0.169 0.000 0.915 352 Q CB 0.316 28.841 28.738 -0.356 0.000 1.057 352 Q HN 0.103 nan 8.270 nan 0.000 0.581 353 Y N 2.324 122.672 120.300 0.080 0.000 2.627 353 Y HA 0.074 4.624 4.550 0.000 0.000 0.347 353 Y C 1.268 177.099 175.900 -0.115 0.000 1.099 353 Y CA -0.341 57.678 58.100 -0.135 0.000 1.408 353 Y CB -0.473 37.747 38.460 -0.400 0.000 1.247 353 Y HN 0.298 nan 8.280 nan 0.000 0.506 354 H N -0.953 118.148 119.070 0.052 0.000 2.456 354 H HA -0.088 4.468 4.556 0.000 0.000 0.296 354 H C 0.639 175.940 175.328 -0.045 0.000 1.079 354 H CA 1.610 57.653 56.048 -0.008 0.000 1.322 354 H CB 0.187 29.942 29.762 -0.012 0.000 1.388 354 H HN 0.433 nan 8.280 nan 0.000 0.538 355 S N 0.768 116.042 115.700 -0.710 0.000 2.593 355 S HA 0.112 4.582 4.470 0.000 0.000 0.217 355 S C 0.629 175.015 174.600 -0.357 0.000 0.966 355 S CA -0.391 57.474 58.200 -0.559 0.000 0.914 355 S CB 0.034 62.878 63.200 -0.595 0.000 0.776 355 S HN 0.227 nan 8.310 nan 0.000 0.523 356 L N 2.490 123.558 121.223 -0.259 0.000 2.312 356 L HA 0.491 4.831 4.340 0.000 0.000 0.281 356 L C -0.826 175.937 176.870 -0.179 0.000 1.070 356 L CA -0.202 54.508 54.840 -0.218 0.000 0.805 356 L CB 1.147 43.121 42.059 -0.142 0.000 1.174 356 L HN -0.103 nan 8.230 nan 0.000 0.434 357 V N 5.919 125.687 119.914 -0.244 0.000 2.487 357 V HA 0.420 4.540 4.120 0.000 0.000 0.298 357 V C -0.361 175.774 176.094 0.068 0.000 1.028 357 V CA -0.864 61.347 62.300 -0.147 0.000 0.860 357 V CB 1.644 33.224 31.823 -0.406 0.000 0.991 357 V HN 0.471 nan 8.190 nan 0.000 0.427 358 L N 3.917 125.258 121.223 0.198 0.000 2.312 358 L HA 0.682 5.022 4.340 0.000 0.000 0.281 358 L C 0.842 177.926 176.870 0.356 0.000 1.070 358 L CA 0.302 55.348 54.840 0.344 0.000 0.805 358 L CB 1.117 43.464 42.059 0.479 0.000 1.174 358 L HN 0.843 nan 8.230 nan 0.000 0.434 359 G N 2.375 111.411 108.800 0.393 0.000 4.040 359 G HA2 0.533 4.493 3.960 0.000 0.000 0.328 359 G HA3 0.533 4.493 3.960 0.000 0.000 0.328 359 G C -0.223 174.997 174.900 0.533 0.000 1.503 359 G CA -0.161 45.198 45.100 0.433 0.000 0.909 359 G HN 0.830 nan 8.290 nan 0.000 0.495 360 C N -1.691 117.890 119.300 0.470 0.000 3.214 360 C HA 0.902 5.362 4.460 0.000 0.000 0.378 360 C C 1.329 176.395 174.990 0.127 0.000 2.231 360 C CA -0.088 59.043 59.018 0.189 0.000 1.192 360 C CB 1.268 29.100 27.740 0.154 0.000 2.621 360 C HN 2.113 nan 8.230 nan 0.000 0.433 361 G N 0.150 108.941 108.800 -0.015 0.000 2.246 361 G HA2 0.124 4.084 3.960 0.000 0.000 0.273 361 G HA3 0.124 4.084 3.960 0.000 0.000 0.273 361 G C 0.926 175.867 174.900 0.069 0.000 1.055 361 G CA 0.914 46.044 45.100 0.049 0.000 0.851 361 G HN 2.190 nan 8.290 nan 0.000 0.500 362 A N -0.225 122.413 122.820 -0.303 0.000 2.178 362 A HA 0.375 4.695 4.320 0.000 0.000 0.218 362 A C 2.104 179.757 177.584 0.116 0.000 1.157 362 A CA 1.765 53.565 52.037 -0.395 0.000 0.689 362 A CB -0.338 18.006 19.000 -1.093 0.000 0.787 362 A HN 1.845 nan 8.150 nan 0.000 0.465 363 S N -2.437 113.325 115.700 0.103 0.000 3.614 363 S HA -0.125 4.346 4.470 0.000 0.000 0.360 363 S C 1.277 175.932 174.600 0.091 0.000 1.023 363 S CA 1.143 59.427 58.200 0.140 0.000 1.114 363 S CB -2.139 61.148 63.200 0.146 0.000 0.907 363 S HN 2.389 nan 8.310 nan 0.000 0.470 364 G N 1.212 110.045 108.800 0.055 0.000 2.179 364 G HA2 -0.375 3.585 3.960 0.000 0.000 0.257 364 G HA3 -0.375 3.585 3.960 0.000 0.000 0.257 364 G C 0.249 175.126 174.900 -0.038 0.000 1.010 364 G CA 0.827 45.872 45.100 -0.091 0.000 0.736 364 G HN 1.200 nan 8.290 nan 0.000 0.513 365 R N -1.555 119.022 120.500 0.128 0.000 2.563 365 R HA 0.412 4.752 4.340 0.000 0.000 0.443 365 R C 1.437 178.024 176.300 0.477 0.000 0.956 365 R CA 0.516 56.766 56.100 0.250 0.000 1.141 365 R CB 0.007 30.448 30.300 0.234 0.000 1.553 365 R HN 0.427 nan 8.270 nan 0.000 0.577 366 G N 0.210 109.232 108.800 0.370 0.000 2.939 366 G HA2 -0.097 3.864 3.960 0.000 0.000 0.210 366 G HA3 -0.097 3.864 3.960 0.000 0.000 0.210 366 G C 0.673 175.955 174.900 0.636 0.000 1.160 366 G CA -0.264 45.144 45.100 0.514 0.000 0.770 366 G HN 0.251 nan 8.290 nan 0.000 0.543 367 F N 2.582 122.761 119.950 0.381 0.000 2.146 367 F HA -0.035 4.492 4.527 0.000 0.000 0.298 367 F C 2.719 178.770 175.800 0.419 0.000 1.096 367 F CA 1.761 59.978 58.000 0.361 0.000 1.275 367 F CB 0.154 39.304 39.000 0.250 0.000 1.008 367 F HN 0.236 nan 8.300 nan 0.000 0.480 368 K N -0.873 119.757 120.400 0.384 0.000 2.360 368 K HA -0.219 4.101 4.320 0.000 0.000 0.201 368 K C 1.163 177.788 176.600 0.043 0.000 1.046 368 K CA 1.837 58.289 56.287 0.275 0.000 0.945 368 K CB -0.995 31.555 32.500 0.084 0.000 0.750 368 K HN 0.386 nan 8.250 nan 0.000 0.464 369 Y N 0.730 121.100 120.300 0.117 0.000 2.529 369 Y HA 0.072 4.622 4.550 0.000 0.000 0.290 369 Y C 1.743 177.438 175.900 -0.341 0.000 1.177 369 Y CA -0.390 57.650 58.100 -0.100 0.000 1.305 369 Y CB -0.072 38.316 38.460 -0.121 0.000 1.047 369 Y HN 0.044 nan 8.280 nan 0.000 0.522 370 L N 2.034 123.060 121.223 -0.329 0.000 2.021 370 L HA -0.158 4.182 4.340 0.000 0.000 0.215 370 L C -0.894 175.528 176.870 -0.746 0.000 1.074 370 L CA 2.131 56.664 54.840 -0.513 0.000 0.760 370 L CB -1.411 40.231 42.059 -0.695 0.000 0.889 370 L HN 0.015 nan 8.230 nan 0.000 0.433 371 P HA -0.047 nan 4.420 nan 0.000 0.223 371 P C 1.162 178.205 177.300 -0.429 0.000 1.151 371 P CA 1.705 63.963 63.100 -1.404 0.000 0.787 371 P CB 0.009 30.718 31.700 -1.652 0.000 0.788 372 S N -2.925 112.551 115.700 -0.373 0.000 2.663 372 S HA 0.115 4.585 4.470 0.000 0.000 0.247 372 S C 1.575 175.951 174.600 -0.373 0.000 1.074 372 S CA -0.176 57.833 58.200 -0.319 0.000 0.955 372 S CB -1.117 61.946 63.200 -0.228 0.000 0.901 372 S HN -0.096 nan 8.310 nan 0.000 0.505 373 I N 3.858 124.207 120.570 -0.369 0.000 2.361 373 I HA 0.054 4.224 4.170 0.000 0.000 0.251 373 I C 2.352 178.191 176.117 -0.464 0.000 1.133 373 I CA 1.341 62.322 61.300 -0.532 0.000 1.413 373 I CB -0.798 36.574 38.000 -1.046 0.000 1.073 373 I HN 0.430 nan 8.210 nan 0.000 0.424 374 G N 0.194 108.804 108.800 -0.317 0.000 2.469 374 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 374 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 374 G C 1.606 176.357 174.900 -0.248 0.000 1.136 374 G CA 0.966 45.971 45.100 -0.159 0.000 0.759 374 G HN 0.374 nan 8.290 nan 0.000 0.562 375 N N 0.010 118.393 118.700 -0.528 0.000 2.166 375 N HA -0.072 4.668 4.740 0.000 0.000 0.186 375 N C 2.049 177.443 175.510 -0.194 0.000 1.019 375 N CA 0.850 53.668 53.050 -0.386 0.000 0.856 375 N CB -0.292 37.901 38.487 -0.490 0.000 0.993 375 N HN 0.293 nan 8.380 nan 0.000 0.426 376 L N 1.127 122.227 121.223 -0.205 0.000 2.072 376 L HA 0.087 4.427 4.340 0.000 0.000 0.205 376 L C 1.950 178.782 176.870 -0.063 0.000 1.079 376 L CA 1.091 55.858 54.840 -0.120 0.000 0.752 376 L CB -0.468 41.502 42.059 -0.148 0.000 0.906 376 L HN 0.070 nan 8.230 nan 0.000 0.436 377 I N -1.667 118.844 120.570 -0.099 0.000 2.226 377 I HA -0.265 3.905 4.170 0.000 0.000 0.245 377 I C 2.291 178.482 176.117 0.123 0.000 1.100 377 I CA 1.070 62.382 61.300 0.020 0.000 1.374 377 I CB -0.363 37.625 38.000 -0.020 0.000 1.057 377 I HN 0.054 nan 8.210 nan 0.000 0.413 378 V N 0.687 120.620 119.914 0.031 0.000 2.343 378 V HA -0.286 3.834 4.120 0.000 0.000 0.247 378 V C 2.071 178.222 176.094 0.094 0.000 1.051 378 V CA 1.957 64.303 62.300 0.078 0.000 1.036 378 V CB -0.699 31.132 31.823 0.013 0.000 0.654 378 V HN 0.383 nan 8.190 nan 0.000 0.451 379 D N 0.561 120.989 120.400 0.047 0.000 2.133 379 D HA -0.070 4.570 4.640 0.000 0.000 0.195 379 D C 1.323 177.658 176.300 0.058 0.000 0.997 379 D CA 1.354 55.381 54.000 0.044 0.000 0.840 379 D CB -0.443 40.367 40.800 0.016 0.000 0.947 379 D HN 0.512 nan 8.370 nan 0.000 0.452 383 G N 2.366 111.180 108.800 0.023 0.000 2.182 383 G HA2 -0.315 3.646 3.960 0.000 0.000 0.248 383 G HA3 -0.315 3.646 3.960 0.000 0.000 0.248 383 G C 0.384 175.277 174.900 -0.013 0.000 1.042 383 G CA 0.765 45.860 45.100 -0.008 0.000 0.775 383 G HN 0.130 nan 8.290 nan 0.000 0.501 384 K N -0.640 119.762 120.400 0.004 0.000 2.387 384 K HA 0.345 4.665 4.320 0.000 0.000 0.203 384 K C 0.835 177.437 176.600 0.004 0.000 1.030 384 K CA -0.187 56.103 56.287 0.005 0.000 1.099 384 K CB 1.352 33.863 32.500 0.019 0.000 0.863 384 K HN 0.270 nan 8.250 nan 0.000 0.529 385 V N 3.880 123.796 119.914 0.004 0.000 2.521 385 V HA 0.078 4.199 4.120 0.000 0.000 0.286 385 V C -2.102 174.004 176.094 0.020 0.000 1.034 385 V CA -1.580 60.737 62.300 0.027 0.000 1.045 385 V CB 0.079 31.949 31.823 0.079 0.000 0.974 385 V HN 0.101 nan 8.190 nan 0.000 0.480 386 P HA -0.008 nan 4.420 nan 0.000 0.264 386 P C 0.861 178.198 177.300 0.061 0.000 1.183 386 P CA 0.164 63.282 63.100 0.030 0.000 0.763 386 P CB 0.442 32.158 31.700 0.028 0.000 0.807 387 Q N 3.994 123.823 119.800 0.049 0.000 2.133 387 Q HA -0.320 4.020 4.340 0.000 0.000 0.208 387 Q C 1.793 177.856 176.000 0.104 0.000 0.991 387 Q CA 2.006 57.859 55.803 0.084 0.000 0.867 387 Q CB -0.133 28.635 28.738 0.050 0.000 0.911 387 Q HN 0.388 nan 8.270 nan 0.000 0.417 388 K N 0.013 120.450 120.400 0.062 0.000 2.057 388 K HA -0.147 4.173 4.320 0.000 0.000 0.207 388 K C 2.058 178.685 176.600 0.045 0.000 1.049 388 K CA 1.578 57.891 56.287 0.043 0.000 0.931 388 K CB -0.125 32.390 32.500 0.026 0.000 0.714 388 K HN 0.349 nan 8.250 nan 0.000 0.440 389 I N -0.157 120.449 120.570 0.059 0.000 2.277 389 I HA -0.212 3.958 4.170 0.000 0.000 0.243 389 I C 2.443 178.609 176.117 0.081 0.000 1.094 389 I CA 1.174 62.508 61.300 0.056 0.000 1.393 389 I CB -0.444 37.588 38.000 0.054 0.000 1.078 389 I HN 0.314 nan 8.210 nan 0.000 0.417 390 H N 1.339 120.424 119.070 0.025 0.000 2.353 390 H HA -0.277 4.279 4.556 0.000 0.000 0.298 390 H C 2.026 177.377 175.328 0.039 0.000 1.103 390 H CA 2.258 58.329 56.048 0.038 0.000 1.293 390 H CB -0.047 29.736 29.762 0.035 0.000 1.372 390 H HN 0.231 nan 8.280 nan 0.000 0.501 391 E N -0.131 120.064 120.200 -0.008 0.000 2.114 391 E HA -0.166 4.184 4.350 0.000 0.000 0.199 391 E C 2.008 178.546 176.600 -0.102 0.000 1.008 391 E CA 1.442 57.805 56.400 -0.062 0.000 0.810 391 E CB -0.547 29.154 29.700 0.002 0.000 0.739 391 E HN 0.499 nan 8.360 nan 0.000 0.456 392 L N 0.025 121.204 121.223 -0.074 0.000 2.307 392 L HA 0.180 4.520 4.340 0.000 0.000 0.211 392 L C 1.941 178.770 176.870 -0.068 0.000 1.099 392 L CA 1.028 55.825 54.840 -0.073 0.000 0.816 392 L CB -0.100 41.918 42.059 -0.069 0.000 0.952 392 L HN 0.477 nan 8.230 nan 0.000 0.455 393 I N -3.030 117.507 120.570 -0.055 0.000 4.018 393 I HA 0.170 4.340 4.170 0.000 0.000 0.337 393 I C 0.626 176.752 176.117 0.016 0.000 1.327 393 I CA -0.517 60.800 61.300 0.028 0.000 1.100 393 I CB -0.353 37.713 38.000 0.109 0.000 1.025 393 I HN 0.029 nan 8.210 nan 0.000 0.396 394 K N 1.138 121.452 120.400 -0.143 0.000 2.180 394 K HA -0.036 4.284 4.320 0.000 0.000 0.251 394 K C -0.189 176.461 176.600 0.083 0.000 1.014 394 K CA -0.603 55.598 56.287 -0.143 0.000 0.913 394 K CB 0.675 32.878 32.500 -0.495 0.000 1.008 394 K HN 0.293 nan 8.250 nan 0.000 0.490 395 W N 2.777 124.064 121.300 -0.023 0.000 2.493 395 W HA -0.141 4.519 4.660 0.000 0.000 0.337 395 W C -0.538 175.966 176.519 -0.025 0.000 1.234 395 W CA 0.705 58.046 57.345 -0.007 0.000 1.286 395 W CB 0.195 29.618 29.460 -0.061 0.000 1.188 395 W HN 0.786 nan 8.180 nan 0.000 0.564 396 N N 7.594 126.075 118.700 -0.366 0.000 2.651 396 N HA 0.153 4.893 4.740 0.000 0.000 0.277 396 N C -1.703 173.607 175.510 -0.334 0.000 1.787 396 N CA -1.335 51.569 53.050 -0.243 0.000 0.818 396 N CB 0.505 38.905 38.487 -0.145 0.000 1.316 396 N HN 0.126 nan 8.380 nan 0.000 0.503 397 P HA -0.081 nan 4.420 nan 0.000 0.222 397 P C 0.869 178.084 177.300 -0.142 0.000 1.147 397 P CA 0.804 63.732 63.100 -0.287 0.000 0.790 397 P CB 0.633 32.224 31.700 -0.182 0.000 0.780 398 D N 1.200 121.539 120.400 -0.102 0.000 2.116 398 D HA -0.188 4.452 4.640 0.000 0.000 0.193 398 D C 1.827 178.077 176.300 -0.083 0.000 0.998 398 D CA 1.453 55.414 54.000 -0.066 0.000 0.836 398 D CB -0.728 40.046 40.800 -0.044 0.000 0.951 398 D HN 0.231 nan 8.370 nan 0.000 0.449 399 I N -1.554 118.952 120.570 -0.105 0.000 2.830 399 I HA 0.042 4.212 4.170 0.000 0.000 0.263 399 I C 1.988 178.018 176.117 -0.145 0.000 1.230 399 I CA 1.014 62.246 61.300 -0.113 0.000 1.480 399 I CB -0.283 37.648 38.000 -0.116 0.000 1.095 399 I HN -0.004 nan 8.210 nan 0.000 0.455 400 A N 0.933 123.659 122.820 -0.157 0.000 2.308 400 A HA 0.582 4.902 4.320 0.000 0.000 0.217 400 A C 2.401 179.896 177.584 -0.148 0.000 1.216 400 A CA 0.572 52.492 52.037 -0.196 0.000 0.864 400 A CB -0.352 18.536 19.000 -0.186 0.000 0.902 400 A HN 0.393 nan 8.150 nan 0.000 0.499 401 A N 0.231 122.995 122.820 -0.093 0.000 2.024 401 A HA -0.116 4.204 4.320 0.000 0.000 0.220 401 A C 1.201 178.769 177.584 -0.027 0.000 1.164 401 A CA 1.737 53.751 52.037 -0.038 0.000 0.643 401 A CB -0.245 18.741 19.000 -0.024 0.000 0.806 401 A HN 0.482 nan 8.150 nan 0.000 0.451 402 N N -1.032 117.626 118.700 -0.071 0.000 2.639 402 N HA 0.082 4.822 4.740 0.000 0.000 0.265 402 N C -0.480 174.944 175.510 -0.144 0.000 1.689 402 N CA -0.399 52.617 53.050 -0.058 0.000 0.813 402 N CB 0.208 38.682 38.487 -0.022 0.000 1.353 402 N HN 0.559 nan 8.380 nan 0.000 0.510 403 R N 0.007 120.327 120.500 -0.301 0.000 2.615 403 R HA 0.321 4.661 4.340 0.000 0.000 0.270 403 R C -0.187 175.844 176.300 -0.449 0.000 1.081 403 R CA -0.569 55.272 56.100 -0.432 0.000 1.154 403 R CB 0.356 30.269 30.300 -0.646 0.000 1.063 403 R HN 0.087 nan 8.270 nan 0.000 0.519 404 N N 2.129 120.647 118.700 -0.302 0.000 2.415 404 N HA -0.000 4.740 4.740 0.000 0.000 0.250 404 N C -0.335 175.074 175.510 -0.168 0.000 1.127 404 N CA -0.520 52.428 53.050 -0.170 0.000 0.945 404 N CB 0.055 38.486 38.487 -0.093 0.000 1.196 404 N HN 0.699 nan 8.380 nan 0.000 0.499 405 W N 2.251 123.549 121.300 -0.004 0.000 2.465 405 W HA 0.039 4.699 4.660 0.000 0.000 0.268 405 W C 1.422 177.935 176.519 -0.010 0.000 1.242 405 W CA -0.073 57.273 57.345 0.000 0.000 1.248 405 W CB 0.331 29.795 29.460 0.008 0.000 1.118 405 W HN 0.357 nan 8.180 nan 0.000 0.587 406 R N 0.537 121.132 120.500 0.159 0.000 2.466 406 R HA 0.047 4.387 4.340 0.000 0.000 0.279 406 R C -0.244 176.067 176.300 0.018 0.000 0.976 406 R CA 0.092 56.237 56.100 0.075 0.000 1.081 406 R CB -0.670 29.661 30.300 0.052 0.000 1.215 406 R HN 0.020 nan 8.270 nan 0.000 0.546 407 D N 1.857 122.258 120.400 0.002 0.000 2.487 407 D HA -0.059 4.581 4.640 0.000 0.000 0.243 407 D C 1.103 177.384 176.300 -0.032 0.000 1.154 407 D CA 0.496 54.477 54.000 -0.032 0.000 0.876 407 D CB 1.191 41.956 40.800 -0.058 0.000 1.161 407 D HN 0.191 nan 8.370 nan 0.000 0.478 408 T N 1.363 115.877 114.554 -0.066 0.000 3.085 408 T HA -0.017 4.333 4.350 0.000 0.000 0.263 408 T C 1.627 176.262 174.700 -0.108 0.000 1.127 408 T CA -0.152 61.889 62.100 -0.097 0.000 1.103 408 T CB -0.376 68.386 68.868 -0.176 0.000 0.921 408 T HN 0.597 nan 8.240 nan 0.000 0.510 409 L N 0.759 121.927 121.223 -0.091 0.000 3.678 409 L HA -0.218 4.122 4.340 0.000 0.000 0.425 409 L C 1.330 178.144 176.870 -0.094 0.000 1.240 409 L CA 0.392 55.192 54.840 -0.066 0.000 0.876 409 L CB -2.316 39.738 42.059 -0.009 0.000 1.766 409 L HN 0.701 nan 8.230 nan 0.000 0.917 410 G N -0.768 107.923 108.800 -0.182 0.000 2.143 410 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 410 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 410 G C 0.342 175.061 174.900 -0.301 0.000 0.991 410 G CA 0.546 45.532 45.100 -0.190 0.000 0.689 410 G HN 0.520 nan 8.290 nan 0.000 0.522 411 R N -1.189 119.058 120.500 -0.422 0.000 2.668 411 R HA 0.814 5.154 4.340 0.000 0.000 0.279 411 R C -0.546 175.363 176.300 -0.652 0.000 0.976 411 R CA -0.536 55.387 56.100 -0.295 0.000 0.978 411 R CB 0.998 31.276 30.300 -0.036 0.000 1.133 411 R HN 0.108 nan 8.270 nan 0.000 0.484 412 F N -0.798 119.179 119.950 0.045 0.000 2.675 412 F HA 0.711 5.238 4.527 0.000 0.000 0.324 412 F C 0.508 176.321 175.800 0.023 0.000 1.106 412 F CA -0.445 57.565 58.000 0.016 0.000 0.970 412 F CB 2.373 41.360 39.000 -0.022 0.000 1.385 412 F HN 0.713 nan 8.300 nan 0.000 0.489 413 G N -0.071 108.858 108.800 0.215 0.000 2.539 413 G HA2 0.483 4.443 3.960 0.000 0.000 0.686 413 G HA3 0.483 4.443 3.960 0.000 0.000 0.686 413 G C -0.028 174.929 174.900 0.096 0.000 1.258 413 G CA -0.334 44.842 45.100 0.126 0.000 0.846 413 G HN 1.839 nan 8.290 nan 0.000 0.647 414 G N 0.908 109.744 108.800 0.061 0.000 2.651 414 G HA2 -0.087 3.873 3.960 0.000 0.000 0.315 414 G HA3 -0.087 3.873 3.960 0.000 0.000 0.315 414 G C -0.137 174.759 174.900 -0.006 0.000 1.258 414 G CA 1.440 46.547 45.100 0.010 0.000 1.002 414 G HN 1.660 nan 8.290 nan 0.000 0.551 415 P HA 0.134 nan 4.420 nan 0.000 0.249 415 P C 0.313 177.599 177.300 -0.023 0.000 1.229 415 P CA 0.757 63.832 63.100 -0.041 0.000 0.788 415 P CB -0.169 31.484 31.700 -0.078 0.000 1.072 416 N N 0.941 119.640 118.700 -0.003 0.000 2.721 416 N HA -0.174 4.566 4.740 0.000 0.000 0.249 416 N C -0.082 175.408 175.510 -0.034 0.000 1.072 416 N CA 1.120 54.176 53.050 0.010 0.000 0.710 416 N CB -0.976 37.552 38.487 0.068 0.000 0.993 416 N HN 0.606 nan 8.380 nan 0.000 0.547 417 R N -2.792 117.667 120.500 -0.067 0.000 2.774 417 R HA 0.675 5.015 4.340 0.000 0.000 0.272 417 R C -0.142 176.081 176.300 -0.128 0.000 1.000 417 R CA -0.937 55.114 56.100 -0.082 0.000 0.906 417 R CB 1.008 31.264 30.300 -0.072 0.000 1.227 417 R HN -0.184 nan 8.270 nan 0.000 0.468 421 F N 1.351 121.473 119.950 0.286 0.000 2.333 421 F HA -0.052 4.475 4.527 0.000 0.000 0.300 421 F C 2.133 177.990 175.800 0.094 0.000 1.083 421 F CA 1.046 59.155 58.000 0.181 0.000 1.395 421 F CB -0.415 38.810 39.000 0.375 0.000 1.056 421 F HN 0.524 nan 8.300 nan 0.000 0.529 422 H N -0.756 118.495 119.070 0.301 0.000 2.457 422 H HA -0.132 4.424 4.556 0.000 0.000 0.297 422 H C 1.562 176.964 175.328 0.123 0.000 1.092 422 H CA 1.622 57.778 56.048 0.179 0.000 1.309 422 H CB -0.242 29.592 29.762 0.121 0.000 1.382 422 H HN 0.126 nan 8.280 nan 0.000 0.535 423 D N -0.098 120.422 120.400 0.201 0.000 2.347 423 D HA -0.008 4.632 4.640 0.000 0.000 0.213 423 D C 0.104 176.439 176.300 0.057 0.000 0.985 423 D CA 0.220 54.283 54.000 0.106 0.000 0.879 423 D CB 0.153 40.992 40.800 0.065 0.000 0.919 423 D HN 0.082 nan 8.370 nan 0.000 0.526 424 V N 2.198 122.143 119.914 0.052 0.000 2.446 424 V HA -0.014 4.106 4.120 0.000 0.000 0.276 424 V C 1.517 177.584 176.094 -0.044 0.000 1.030 424 V CA 0.246 62.498 62.300 -0.081 0.000 1.033 424 V CB 1.206 32.860 31.823 -0.282 0.000 0.993 424 V HN -0.024 nan 8.190 nan 0.000 0.477 425 K N 3.313 123.678 120.400 -0.058 0.000 2.098 425 K HA 0.090 4.410 4.320 0.000 0.000 0.203 425 K C 0.723 177.329 176.600 0.010 0.000 1.051 425 K CA 0.674 56.959 56.287 -0.003 0.000 0.957 425 K CB 0.553 33.050 32.500 -0.005 0.000 0.738 425 K HN 0.723 nan 8.250 nan 0.000 0.447 426 E N -0.163 119.989 120.200 -0.079 0.000 2.272 426 E HA 0.172 4.522 4.350 0.000 0.000 0.269 426 E C -1.675 174.843 176.600 -0.137 0.000 0.877 426 E CA -0.669 55.723 56.400 -0.014 0.000 0.755 426 E CB 1.100 30.796 29.700 -0.008 0.000 1.192 426 E HN -0.049 nan 8.360 nan 0.000 0.422 427 W N 1.904 123.202 121.300 -0.004 0.000 2.578 427 W HA 0.286 4.946 4.660 0.000 0.000 0.353 427 W C 0.568 177.088 176.519 0.003 0.000 1.088 427 W CA -0.459 56.881 57.345 -0.008 0.000 1.235 427 W CB 1.475 30.921 29.460 -0.024 0.000 1.362 427 W HN 0.438 nan 8.180 nan 0.000 0.592 428 T N -0.446 114.257 114.554 0.247 0.000 2.791 428 T HA 0.021 4.371 4.350 0.000 0.000 0.323 428 T C -0.065 174.734 174.700 0.165 0.000 1.082 428 T CA -0.176 62.031 62.100 0.180 0.000 1.084 428 T CB 0.517 69.501 68.868 0.194 0.000 0.992 428 T HN 0.386 nan 8.240 nan 0.000 0.547 429 N N 0.921 119.687 118.700 0.111 0.000 2.765 429 N HA 0.343 5.083 4.740 0.000 0.000 0.277 429 N C -1.393 174.161 175.510 0.074 0.000 1.750 429 N CA -0.530 52.569 53.050 0.081 0.000 0.827 429 N CB 0.331 38.853 38.487 0.059 0.000 1.200 429 N HN 0.536 nan 8.380 nan 0.000 0.494 430 V N 0.986 120.952 119.914 0.086 0.000 2.713 430 V HA 0.374 4.494 4.120 0.000 0.000 0.307 430 V C 0.629 176.781 176.094 0.096 0.000 1.052 430 V CA -0.910 61.445 62.300 0.091 0.000 0.967 430 V CB 1.730 33.617 31.823 0.105 0.000 1.019 430 V HN 0.487 nan 8.190 nan 0.000 0.459 431 Q N 1.789 121.653 119.800 0.107 0.000 2.304 431 Q HA -0.063 4.277 4.340 0.000 0.000 0.301 431 Q C -0.961 175.146 176.000 0.177 0.000 1.063 431 Q CA 0.087 55.968 55.803 0.129 0.000 0.947 431 Q CB 0.260 29.062 28.738 0.108 0.000 1.201 431 Q HN 0.694 nan 8.270 nan 0.000 0.389 432 Y N 4.231 124.577 120.300 0.078 0.000 2.425 432 Y HA 0.179 4.730 4.550 0.000 0.000 0.331 432 Y C -0.555 175.425 175.900 0.132 0.000 1.157 432 Y CA 0.153 58.313 58.100 0.101 0.000 1.372 432 Y CB 0.610 39.107 38.460 0.061 0.000 1.253 432 Y HN 0.652 nan 8.280 nan 0.000 0.536 433 R N 4.635 124.714 120.500 -0.702 0.000 2.628 433 R HA 0.216 4.556 4.340 0.000 0.000 0.288 433 R C -1.776 173.935 176.300 -0.981 0.000 0.980 433 R CA -0.849 54.866 56.100 -0.642 0.000 0.891 433 R CB 1.090 31.179 30.300 -0.352 0.000 1.188 433 R HN 0.741 nan 8.270 nan 0.000 0.450 434 D N 5.521 125.548 120.400 -0.621 0.000 2.393 434 D HA 0.063 4.703 4.640 0.000 0.000 0.232 434 D C 1.278 177.487 176.300 -0.151 0.000 1.192 434 D CA -0.515 53.339 54.000 -0.244 0.000 0.882 434 D CB 0.688 41.518 40.800 0.049 0.000 1.038 434 D HN 0.636 nan 8.370 nan 0.000 0.499 435 I N 0.514 121.011 120.570 -0.121 0.000 3.444 435 I HA 0.016 4.186 4.170 0.000 0.000 0.287 435 I C 1.122 177.221 176.117 -0.029 0.000 1.302 435 I CA 0.008 61.234 61.300 -0.123 0.000 1.368 435 I CB 0.084 38.001 38.000 -0.138 0.000 1.048 435 I HN 0.028 nan 8.210 nan 0.000 0.487 436 S N 0.683 116.402 115.700 0.032 0.000 2.562 436 S HA 0.043 4.513 4.470 0.000 0.000 0.221 436 S C 0.864 175.491 174.600 0.044 0.000 0.975 436 S CA 0.188 58.429 58.200 0.068 0.000 0.918 436 S CB -0.227 63.061 63.200 0.148 0.000 0.772 436 S HN 0.457 nan 8.310 nan 0.000 0.531 437 K N 1.888 122.299 120.400 0.017 0.000 2.248 437 K HA 0.403 4.723 4.320 0.000 0.000 0.281 437 K C -0.573 176.022 176.600 -0.009 0.000 1.054 437 K CA -0.286 56.007 56.287 0.010 0.000 0.903 437 K CB 0.436 32.942 32.500 0.010 0.000 1.077 437 K HN 0.104 nan 8.250 nan 0.000 0.474 438 L N 0.000 121.222 121.223 -0.002 0.000 2.949 438 L HA 0.000 4.340 4.340 0.000 0.000 0.249 438 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 438 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 438 L HN 0.000 nan 8.230 nan 0.000 0.502