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 1o6z_1_B DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIX XXXXXQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVSVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV SLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.706 174.700 0.009 0.000 1.109 22 T CA 0.000 62.110 62.100 0.017 0.000 1.349 22 T CB 0.000 68.878 68.868 0.017 0.000 0.612 23 K N 1.881 122.289 120.400 0.013 0.000 2.482 23 K HA 0.752 5.071 4.320 -0.003 0.000 0.251 23 K C -1.595 175.014 176.600 0.015 0.000 0.936 23 K CA -0.798 55.494 56.287 0.007 0.000 0.791 23 K CB 2.288 34.790 32.500 0.003 0.000 1.213 23 K HN 0.609 nan 8.250 nan 0.000 0.428 24 V N 2.287 122.210 119.914 0.015 0.000 2.604 24 V HA 0.444 4.563 4.120 -0.003 0.000 0.305 24 V C -0.630 175.486 176.094 0.036 0.000 1.043 24 V CA -0.728 61.590 62.300 0.029 0.000 0.888 24 V CB 2.049 33.893 31.823 0.035 0.000 0.995 24 V HN 0.815 nan 8.190 nan 0.000 0.429 25 S N 2.612 118.330 115.700 0.029 0.000 2.537 25 S HA 0.718 5.187 4.470 -0.003 0.000 0.301 25 S C -0.606 174.020 174.600 0.043 0.000 1.092 25 S CA -0.566 57.654 58.200 0.032 0.000 1.048 25 S CB 1.937 65.126 63.200 -0.019 0.000 1.053 25 S HN 0.454 nan 8.310 nan 0.000 0.501 26 V N 3.161 123.110 119.914 0.058 0.000 2.350 26 V HA 0.313 4.431 4.120 -0.003 0.000 0.285 26 V C -0.485 175.567 176.094 -0.069 0.000 1.014 26 V CA -0.688 61.601 62.300 -0.019 0.000 0.831 26 V CB 1.571 33.341 31.823 -0.088 0.000 1.000 26 V HN 0.703 nan 8.190 nan 0.000 0.433 27 V N 4.476 124.361 119.914 -0.049 0.000 2.372 27 V HA 0.749 4.868 4.120 -0.003 0.000 0.261 27 V C 0.786 176.845 176.094 -0.060 0.000 1.055 27 V CA 0.497 62.770 62.300 -0.045 0.000 0.930 27 V CB 0.395 32.242 31.823 0.039 0.000 1.031 27 V HN 1.229 nan 8.190 nan 0.000 0.479 28 G N 4.174 112.917 108.800 -0.095 0.000 3.353 28 G HA2 0.371 4.330 3.960 -0.003 0.000 0.682 28 G HA3 0.371 4.330 3.960 -0.003 0.000 0.682 28 G C 0.486 175.289 174.900 -0.162 0.000 1.192 28 G CA -0.441 44.601 45.100 -0.097 0.000 1.111 28 G HN 1.844 nan 8.290 nan 0.000 0.493 29 A N -0.286 122.436 122.820 -0.162 0.000 3.239 29 A HA -0.000 4.318 4.320 -0.003 0.000 0.282 29 A C 2.439 179.963 177.584 -0.099 0.000 1.093 29 A CA 3.205 55.180 52.037 -0.103 0.000 1.087 29 A CB -1.104 17.859 19.000 -0.063 0.000 0.802 29 A HN 2.639 nan 8.150 nan 0.000 0.532 30 G N -3.325 105.404 108.800 -0.119 0.000 2.543 30 G HA2 0.434 4.392 3.960 -0.003 0.000 0.290 30 G HA3 0.434 4.392 3.960 -0.003 0.000 0.290 30 G C 0.860 175.694 174.900 -0.110 0.000 1.310 30 G CA 0.660 45.700 45.100 -0.099 0.000 1.025 30 G HN 0.353 nan 8.290 nan 0.000 0.502 31 T N -0.383 114.108 114.554 -0.105 0.000 2.643 31 T HA -0.146 4.202 4.350 -0.003 0.000 0.264 31 T C 2.613 177.235 174.700 -0.131 0.000 1.045 31 T CA 1.583 63.607 62.100 -0.126 0.000 1.155 31 T CB -0.308 68.478 68.868 -0.136 0.000 0.863 31 T HN 0.127 nan 8.240 nan 0.000 0.420 32 V N 1.202 121.042 119.914 -0.124 0.000 2.307 32 V HA -0.044 4.074 4.120 -0.003 0.000 0.245 32 V C 2.880 178.899 176.094 -0.125 0.000 1.045 32 V CA 1.979 64.206 62.300 -0.122 0.000 1.024 32 V CB -1.341 30.407 31.823 -0.126 0.000 0.651 32 V HN 0.616 nan 8.190 nan 0.000 0.449 33 G N -0.522 108.190 108.800 -0.146 0.000 2.422 33 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.218 33 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.218 33 G C 1.735 176.474 174.900 -0.268 0.000 1.146 33 G CA 1.030 46.011 45.100 -0.198 0.000 0.769 33 G HN 0.596 nan 8.290 nan 0.000 0.547 34 A N 1.063 123.750 122.820 -0.222 0.000 1.898 34 A HA 0.363 4.681 4.320 -0.003 0.000 0.216 34 A C 2.763 180.333 177.584 -0.024 0.000 1.181 34 A CA 2.092 54.005 52.037 -0.206 0.000 0.620 34 A CB -0.657 18.276 19.000 -0.111 0.000 0.819 34 A HN 0.698 nan 8.150 nan 0.000 0.442 35 A N -0.388 122.447 122.820 0.025 0.000 1.968 35 A HA 0.315 4.634 4.320 -0.003 0.000 0.217 35 A C 2.425 180.130 177.584 0.202 0.000 1.169 35 A CA 1.625 53.781 52.037 0.199 0.000 0.638 35 A CB -0.792 18.335 19.000 0.212 0.000 0.812 35 A HN 0.923 nan 8.150 nan 0.000 0.446 36 A N -0.287 122.568 122.820 0.058 0.000 1.898 36 A HA 0.155 4.473 4.320 -0.003 0.000 0.216 36 A C 2.365 179.986 177.584 0.061 0.000 1.181 36 A CA 1.762 53.814 52.037 0.025 0.000 0.620 36 A CB -1.303 17.653 19.000 -0.073 0.000 0.819 36 A HN 0.688 nan 8.150 nan 0.000 0.442 37 G N -1.706 107.119 108.800 0.042 0.000 2.432 37 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.219 37 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.219 37 G C 1.508 176.622 174.900 0.357 0.000 1.135 37 G CA 1.299 46.514 45.100 0.191 0.000 0.767 37 G HN 0.618 nan 8.290 nan 0.000 0.550 38 Y N 1.838 122.250 120.300 0.186 0.000 2.153 38 Y HA -0.029 4.519 4.550 -0.003 0.000 0.289 38 Y C 2.500 178.461 175.900 0.101 0.000 1.127 38 Y CA 1.851 60.047 58.100 0.160 0.000 1.131 38 Y CB -0.547 37.995 38.460 0.136 0.000 0.995 38 Y HN 0.216 nan 8.280 nan 0.000 0.505 39 N N 0.339 118.970 118.700 -0.114 0.000 2.223 39 N HA -0.166 4.572 4.740 -0.003 0.000 0.185 39 N C 1.809 177.228 175.510 -0.153 0.000 1.016 39 N CA 1.839 54.750 53.050 -0.231 0.000 0.863 39 N CB -0.269 38.200 38.487 -0.031 0.000 0.983 39 N HN 0.420 nan 8.380 nan 0.000 0.429 40 I N 0.248 120.788 120.570 -0.050 0.000 2.202 40 I HA -0.246 3.923 4.170 -0.003 0.000 0.242 40 I C 2.220 178.306 176.117 -0.052 0.000 1.091 40 I CA 0.999 62.283 61.300 -0.027 0.000 1.368 40 I CB -0.221 37.794 38.000 0.025 0.000 1.058 40 I HN 0.167 nan 8.210 nan 0.000 0.410 41 A N 0.286 123.079 122.820 -0.045 0.000 1.930 41 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 41 A C 2.203 179.733 177.584 -0.090 0.000 1.175 41 A CA 1.154 53.163 52.037 -0.046 0.000 0.627 41 A CB -0.763 18.232 19.000 -0.009 0.000 0.815 41 A HN 0.375 nan 8.150 nan 0.000 0.443 42 L N 0.052 121.158 121.223 -0.195 0.000 2.129 42 L HA -0.163 4.176 4.340 -0.003 0.000 0.212 42 L C 2.208 179.010 176.870 -0.113 0.000 1.087 42 L CA 1.789 56.499 54.840 -0.216 0.000 0.757 42 L CB -0.379 41.422 42.059 -0.429 0.000 0.896 42 L HN 0.314 nan 8.230 nan 0.000 0.434 43 R N -0.770 119.673 120.500 -0.095 0.000 2.275 43 R HA 0.007 4.345 4.340 -0.003 0.000 0.199 43 R C 0.315 176.610 176.300 -0.010 0.000 0.989 43 R CA 0.690 56.763 56.100 -0.045 0.000 1.016 43 R CB -0.648 29.627 30.300 -0.042 0.000 0.918 43 R HN 0.346 nan 8.270 nan 0.000 0.473 44 D N 0.445 120.835 120.400 -0.018 0.000 2.846 44 D HA -0.125 4.514 4.640 -0.003 0.000 0.231 44 D C 0.572 176.882 176.300 0.017 0.000 1.102 44 D CA 0.662 54.666 54.000 0.006 0.000 0.744 44 D CB -1.215 39.600 40.800 0.024 0.000 1.092 44 D HN 0.520 nan 8.370 nan 0.000 0.437 45 I N -3.456 117.094 120.570 -0.034 0.000 3.939 45 I HA 0.499 4.667 4.170 -0.003 0.000 0.313 45 I C 0.912 176.990 176.117 -0.064 0.000 1.274 45 I CA -0.030 61.208 61.300 -0.104 0.000 1.301 45 I CB 0.461 38.309 38.000 -0.253 0.000 1.105 45 I HN 0.160 nan 8.210 nan 0.000 0.427 46 A N 1.431 124.228 122.820 -0.038 0.000 2.330 46 A HA 0.417 4.735 4.320 -0.003 0.000 0.327 46 A C 0.112 177.688 177.584 -0.012 0.000 1.155 46 A CA -0.496 51.528 52.037 -0.021 0.000 0.803 46 A CB 0.813 19.802 19.000 -0.018 0.000 1.208 46 A HN 0.166 nan 8.150 nan 0.000 0.477 47 D N 0.847 121.244 120.400 -0.005 0.000 2.183 47 D HA -0.027 4.612 4.640 -0.003 0.000 0.203 47 D C 0.000 176.287 176.300 -0.022 0.000 0.969 47 D CA 1.434 55.429 54.000 -0.008 0.000 0.842 47 D CB 0.474 41.273 40.800 -0.002 0.000 0.957 47 D HN 0.729 nan 8.370 nan 0.000 0.484 48 E N -0.036 120.150 120.200 -0.025 0.000 2.292 48 E HA 0.457 4.806 4.350 -0.003 0.000 0.272 48 E C -1.227 175.349 176.600 -0.040 0.000 0.881 48 E CA -0.518 55.857 56.400 -0.040 0.000 0.754 48 E CB 3.433 33.112 29.700 -0.034 0.000 1.201 48 E HN -0.263 nan 8.360 nan 0.000 0.425 49 V N 2.841 122.711 119.914 -0.073 0.000 2.482 49 V HA 0.260 4.378 4.120 -0.003 0.000 0.295 49 V C -0.531 175.506 176.094 -0.094 0.000 1.026 49 V CA -0.786 61.485 62.300 -0.049 0.000 0.856 49 V CB 1.829 33.635 31.823 -0.028 0.000 1.001 49 V HN 0.429 nan 8.190 nan 0.000 0.424 50 V N 5.306 125.229 119.914 0.015 0.000 2.370 50 V HA 0.491 4.609 4.120 -0.003 0.000 0.283 50 V C -0.510 175.722 176.094 0.230 0.000 1.023 50 V CA -0.543 61.772 62.300 0.025 0.000 0.857 50 V CB 1.405 33.220 31.823 -0.012 0.000 0.985 50 V HN 0.593 nan 8.190 nan 0.000 0.443 51 F N 4.354 124.259 119.950 -0.075 0.000 2.404 51 F HA 0.575 5.100 4.527 -0.003 0.000 0.358 51 F C 0.164 175.897 175.800 -0.112 0.000 1.120 51 F CA -0.989 56.965 58.000 -0.078 0.000 1.144 51 F CB 1.512 40.477 39.000 -0.058 0.000 1.133 51 F HN 0.168 nan 8.300 nan 0.000 0.495 52 V N 4.745 124.655 119.914 -0.006 0.000 2.531 52 V HA 0.417 4.536 4.120 -0.003 0.000 0.301 52 V C -0.214 175.790 176.094 -0.151 0.000 1.034 52 V CA -0.582 61.628 62.300 -0.149 0.000 0.865 52 V CB 1.946 33.582 31.823 -0.312 0.000 0.995 52 V HN 0.720 nan 8.190 nan 0.000 0.424 53 D N 1.969 122.293 120.400 -0.126 0.000 3.322 53 D HA 0.102 4.741 4.640 -0.003 0.000 0.154 53 D C 1.028 177.293 176.300 -0.059 0.000 1.217 53 D CA 0.588 54.537 54.000 -0.085 0.000 1.523 53 D CB 0.890 41.651 40.800 -0.064 0.000 1.353 53 D HN 0.681 nan 8.370 nan 0.000 0.208 54 D N -0.296 120.105 120.400 0.002 0.000 3.648 54 D HA -0.230 4.408 4.640 -0.003 0.000 0.176 54 D C 0.375 176.672 176.300 -0.005 0.000 1.523 54 D CA 1.733 55.733 54.000 -0.000 0.000 0.859 54 D CB -0.029 40.772 40.800 0.001 0.000 0.796 54 D HN 0.049 nan 8.370 nan 0.000 0.531 55 K N 0.142 120.537 120.400 -0.008 0.000 2.455 55 K HA 0.146 4.465 4.320 -0.003 0.000 0.206 55 K C 1.243 177.836 176.600 -0.011 0.000 1.027 55 K CA 0.217 56.497 56.287 -0.012 0.000 1.113 55 K CB 0.474 32.962 32.500 -0.020 0.000 0.850 55 K HN 0.473 nan 8.250 nan 0.000 0.503 56 E N 1.891 122.085 120.200 -0.009 0.000 2.021 56 E HA -0.243 4.105 4.350 -0.003 0.000 0.200 56 E C 0.785 177.384 176.600 -0.002 0.000 1.015 56 E CA 1.664 58.059 56.400 -0.008 0.000 0.824 56 E CB 0.238 29.933 29.700 -0.008 0.000 0.762 56 E HN 0.167 nan 8.360 nan 0.000 0.454 57 D N 0.335 120.735 120.400 -0.001 0.000 2.182 57 D HA -0.146 4.492 4.640 -0.003 0.000 0.201 57 D C 1.520 177.823 176.300 0.006 0.000 0.986 57 D CA 1.382 55.383 54.000 0.002 0.000 0.847 57 D CB -0.336 40.465 40.800 0.001 0.000 0.942 57 D HN 0.294 nan 8.370 nan 0.000 0.467 58 D N -0.647 119.755 120.400 0.003 0.000 2.178 58 D HA -0.091 4.547 4.640 -0.003 0.000 0.201 58 D C 1.838 178.148 176.300 0.015 0.000 0.980 58 D CA 1.107 55.109 54.000 0.003 0.000 0.842 58 D CB -0.147 40.648 40.800 -0.008 0.000 0.948 58 D HN 0.112 nan 8.370 nan 0.000 0.472 59 T N -0.380 114.187 114.554 0.022 0.000 2.978 59 T HA -0.015 4.333 4.350 -0.003 0.000 0.262 59 T C 2.128 176.885 174.700 0.094 0.000 1.063 59 T CA 0.218 62.354 62.100 0.059 0.000 1.140 59 T CB -0.033 68.857 68.868 0.037 0.000 0.886 59 T HN -0.024 nan 8.240 nan 0.000 0.470 60 V N 1.588 121.527 119.914 0.041 0.000 2.407 60 V HA -0.080 4.038 4.120 -0.003 0.000 0.248 60 V C 2.808 178.910 176.094 0.014 0.000 1.055 60 V CA 2.025 64.336 62.300 0.019 0.000 1.049 60 V CB -1.192 30.633 31.823 0.002 0.000 0.662 60 V HN 0.573 nan 8.190 nan 0.000 0.455 61 G N -1.440 107.372 108.800 0.021 0.000 2.430 61 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.216 61 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.216 61 G C 1.501 176.411 174.900 0.017 0.000 1.146 61 G CA 0.186 45.291 45.100 0.008 0.000 0.793 61 G HN 0.437 nan 8.290 nan 0.000 0.537 62 Q N 0.502 120.348 119.800 0.077 0.000 2.083 62 Q HA 0.032 4.371 4.340 -0.003 0.000 0.198 62 Q C 2.966 179.097 176.000 0.218 0.000 0.969 62 Q CA 1.309 57.205 55.803 0.155 0.000 0.838 62 Q CB -0.429 28.410 28.738 0.170 0.000 0.900 62 Q HN 0.445 nan 8.270 nan 0.000 0.436 63 A N 1.157 124.066 122.820 0.148 0.000 1.898 63 A HA -0.040 4.278 4.320 -0.003 0.000 0.216 63 A C 2.344 179.815 177.584 -0.188 0.000 1.181 63 A CA 1.736 53.684 52.037 -0.147 0.000 0.620 63 A CB -0.640 18.218 19.000 -0.236 0.000 0.819 63 A HN 0.351 nan 8.150 nan 0.000 0.442 64 A N -0.112 122.596 122.820 -0.186 0.000 1.902 64 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 64 A C 1.876 179.061 177.584 -0.665 0.000 1.181 64 A CA 2.208 54.022 52.037 -0.372 0.000 0.623 64 A CB -0.676 18.170 19.000 -0.257 0.000 0.818 64 A HN 0.498 nan 8.150 nan 0.000 0.443 65 D N -1.309 118.891 120.400 -0.333 0.000 2.178 65 D HA -0.078 4.561 4.640 -0.003 0.000 0.202 65 D C 1.952 178.191 176.300 -0.101 0.000 0.974 65 D CA 1.705 55.573 54.000 -0.219 0.000 0.841 65 D CB -0.141 40.621 40.800 -0.063 0.000 0.953 65 D HN 0.345 nan 8.370 nan 0.000 0.478 66 T N 0.014 114.553 114.554 -0.025 0.000 2.701 66 T HA -0.115 4.234 4.350 -0.003 0.000 0.263 66 T C 1.666 176.414 174.700 0.081 0.000 1.040 66 T CA 1.080 63.258 62.100 0.129 0.000 1.147 66 T CB -0.282 68.687 68.868 0.168 0.000 0.865 66 T HN 0.175 nan 8.240 nan 0.000 0.426 67 N N 0.891 119.558 118.700 -0.054 0.000 2.137 67 N HA -0.120 4.619 4.740 -0.003 0.000 0.190 67 N C 1.647 177.248 175.510 0.152 0.000 1.017 67 N CA 1.330 54.379 53.050 -0.001 0.000 0.859 67 N CB -0.503 37.953 38.487 -0.051 0.000 1.002 67 N HN 0.666 nan 8.380 nan 0.000 0.428 68 H N -0.719 118.387 119.070 0.061 0.000 2.353 68 H HA -0.029 4.526 4.556 -0.003 0.000 0.300 68 H C 2.081 177.476 175.328 0.111 0.000 1.090 68 H CA 0.826 56.919 56.048 0.076 0.000 1.327 68 H CB -0.178 29.614 29.762 0.050 0.000 1.383 68 H HN 0.281 nan 8.280 nan 0.000 0.508 69 G N 1.300 110.250 108.800 0.250 0.000 2.471 69 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.219 69 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.219 69 G C 1.557 176.622 174.900 0.275 0.000 1.125 69 G CA 0.911 46.170 45.100 0.265 0.000 0.775 69 G HN 0.578 nan 8.290 nan 0.000 0.548 70 I N -2.704 118.000 120.570 0.223 0.000 4.018 70 I HA 0.516 4.685 4.170 -0.003 0.000 0.337 70 I C 2.178 178.381 176.117 0.144 0.000 1.327 70 I CA 0.463 61.852 61.300 0.149 0.000 1.100 70 I CB 0.294 38.341 38.000 0.079 0.000 1.025 70 I HN 0.023 nan 8.210 nan 0.000 0.396 71 A N 1.256 124.184 122.820 0.180 0.000 2.024 71 A HA -0.165 4.154 4.320 -0.003 0.000 0.220 71 A C 1.719 179.356 177.584 0.090 0.000 1.164 71 A CA 1.528 53.638 52.037 0.121 0.000 0.643 71 A CB -0.894 18.175 19.000 0.116 0.000 0.806 71 A HN 0.627 nan 8.150 nan 0.000 0.451 72 Y N -0.692 119.625 120.300 0.028 0.000 2.482 72 Y HA 0.088 4.636 4.550 -0.002 0.000 0.270 72 Y C 1.492 177.400 175.900 0.013 0.000 1.152 72 Y CA 0.539 58.650 58.100 0.018 0.000 1.292 72 Y CB 0.449 38.920 38.460 0.018 0.000 1.070 72 Y HN 0.342 nan 8.280 nan 0.000 0.528 73 D N -1.899 118.595 120.400 0.157 0.000 2.482 73 D HA 0.105 4.744 4.640 -0.003 0.000 0.251 73 D C 0.352 176.679 176.300 0.046 0.000 1.073 73 D CA 0.469 54.520 54.000 0.085 0.000 0.892 73 D CB 0.691 41.526 40.800 0.059 0.000 1.202 73 D HN 0.043 nan 8.370 nan 0.000 0.496 74 S N -0.315 115.409 115.700 0.040 0.000 2.569 74 S HA 0.321 4.790 4.470 -0.003 0.000 0.280 74 S C -0.062 174.545 174.600 0.012 0.000 1.111 74 S CA -0.570 57.641 58.200 0.018 0.000 0.887 74 S CB 1.552 64.753 63.200 0.001 0.000 1.095 74 S HN -0.195 nan 8.310 nan 0.000 0.476 75 N N 1.158 119.860 118.700 0.004 0.000 2.325 75 N HA 0.113 4.851 4.740 -0.003 0.000 0.182 75 N C -0.159 175.344 175.510 -0.011 0.000 1.088 75 N CA 0.280 53.328 53.050 -0.004 0.000 0.879 75 N CB 0.051 38.536 38.487 -0.002 0.000 0.983 75 N HN 0.620 nan 8.380 nan 0.000 0.471 76 T N 2.658 117.203 114.554 -0.014 0.000 2.830 76 T HA -0.082 4.266 4.350 -0.003 0.000 0.282 76 T C 0.570 175.244 174.700 -0.043 0.000 1.024 76 T CA 0.500 62.583 62.100 -0.029 0.000 1.144 76 T CB 0.397 69.245 68.868 -0.033 0.000 1.035 76 T HN -0.051 nan 8.240 nan 0.000 0.507 77 R N 3.152 123.619 120.500 -0.056 0.000 2.207 77 R HA 0.382 4.720 4.340 -0.003 0.000 0.334 77 R C -0.667 175.556 176.300 -0.128 0.000 1.013 77 R CA -0.442 55.613 56.100 -0.076 0.000 0.858 77 R CB 0.859 31.123 30.300 -0.060 0.000 1.094 77 R HN 0.377 nan 8.270 nan 0.000 0.457 78 V N 5.114 124.916 119.914 -0.185 0.000 2.427 78 V HA 0.541 4.660 4.120 -0.003 0.000 0.286 78 V C 0.459 176.362 176.094 -0.318 0.000 1.034 78 V CA -0.705 61.385 62.300 -0.350 0.000 0.893 78 V CB 1.481 33.003 31.823 -0.502 0.000 0.982 78 V HN 0.718 nan 8.190 nan 0.000 0.452 79 R N 3.239 123.539 120.500 -0.333 0.000 2.668 79 R HA 0.538 4.877 4.340 -0.003 0.000 0.272 79 R C -0.955 175.245 176.300 -0.166 0.000 1.019 79 R CA -0.824 55.149 56.100 -0.211 0.000 0.894 79 R CB 1.812 32.036 30.300 -0.127 0.000 1.228 79 R HN 0.568 nan 8.270 nan 0.000 0.460 80 Q N 1.333 121.084 119.800 -0.083 0.000 2.394 80 Q HA 0.472 4.811 4.340 -0.003 0.000 0.248 80 Q C -0.775 175.203 176.000 -0.037 0.000 0.992 80 Q CA 0.644 56.443 55.803 -0.007 0.000 0.888 80 Q CB 1.535 30.276 28.738 0.004 0.000 1.257 80 Q HN 0.897 nan 8.270 nan 0.000 0.462 85 Y N 0.912 121.162 120.300 -0.083 0.000 2.315 85 Y HA -0.154 4.394 4.550 -0.003 0.000 0.288 85 Y C 2.988 178.709 175.900 -0.299 0.000 1.154 85 Y CA 2.045 60.085 58.100 -0.101 0.000 1.229 85 Y CB 0.277 38.740 38.460 0.004 0.000 0.980 85 Y HN 0.535 nan 8.280 nan 0.000 0.540 86 E N -0.284 119.712 120.200 -0.339 0.000 2.152 86 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 86 E C 0.828 177.188 176.600 -0.399 0.000 0.983 86 E CA 1.175 57.101 56.400 -0.790 0.000 0.818 86 E CB -0.502 28.961 29.700 -0.394 0.000 0.758 86 E HN 0.598 nan 8.360 nan 0.000 0.467 87 D N 1.434 121.701 120.400 -0.223 0.000 2.349 87 D HA -0.034 4.604 4.640 -0.003 0.000 0.224 87 D C 1.391 177.627 176.300 -0.107 0.000 1.029 87 D CA 1.108 55.025 54.000 -0.138 0.000 0.879 87 D CB 0.110 40.845 40.800 -0.109 0.000 0.906 87 D HN 0.342 nan 8.370 nan 0.000 0.528 88 T N -1.750 112.739 114.554 -0.109 0.000 3.088 88 T HA 0.195 4.543 4.350 -0.003 0.000 0.259 88 T C 1.104 175.779 174.700 -0.042 0.000 1.122 88 T CA -0.219 61.841 62.100 -0.067 0.000 1.095 88 T CB 0.122 68.959 68.868 -0.050 0.000 0.930 88 T HN 0.046 nan 8.240 nan 0.000 0.508 89 A N 0.752 123.559 122.820 -0.021 0.000 2.546 89 A HA 0.499 4.817 4.320 -0.003 0.000 0.243 89 A C 1.676 179.271 177.584 0.019 0.000 1.063 89 A CA 0.288 52.346 52.037 0.036 0.000 0.757 89 A CB -1.131 17.912 19.000 0.072 0.000 0.991 89 A HN 1.544 nan 8.150 nan 0.000 0.503 90 G N 1.901 110.719 108.800 0.030 0.000 2.157 90 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.248 90 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.248 90 G C 0.474 175.390 174.900 0.026 0.000 0.979 90 G CA 0.298 45.417 45.100 0.031 0.000 0.650 90 G HN 1.148 nan 8.290 nan 0.000 0.529 91 S N 0.171 115.875 115.700 0.007 0.000 2.572 91 S HA 0.330 4.799 4.470 -0.003 0.000 0.279 91 S C 1.001 175.639 174.600 0.064 0.000 1.341 91 S CA 0.165 58.371 58.200 0.009 0.000 1.043 91 S CB 1.071 64.243 63.200 -0.047 0.000 0.887 91 S HN 0.322 nan 8.310 nan 0.000 0.516 92 D N 0.402 120.843 120.400 0.069 0.000 2.323 92 D HA 0.139 4.778 4.640 -0.003 0.000 0.218 92 D C -0.133 176.242 176.300 0.126 0.000 0.973 92 D CA 0.920 54.975 54.000 0.092 0.000 0.890 92 D CB 0.558 41.394 40.800 0.060 0.000 1.011 92 D HN 0.215 nan 8.370 nan 0.000 0.499 93 V N 1.336 121.311 119.914 0.103 0.000 2.888 93 V HA 0.310 4.428 4.120 -0.003 0.000 0.309 93 V C -0.458 175.697 176.094 0.101 0.000 1.114 93 V CA -0.810 61.565 62.300 0.126 0.000 0.940 93 V CB 2.889 34.761 31.823 0.082 0.000 1.021 93 V HN -0.241 nan 8.190 nan 0.000 0.426 94 V N 4.190 124.191 119.914 0.145 0.000 2.487 94 V HA 0.525 4.643 4.120 -0.003 0.000 0.298 94 V C -0.289 175.865 176.094 0.100 0.000 1.028 94 V CA -0.698 61.655 62.300 0.088 0.000 0.860 94 V CB 1.855 33.692 31.823 0.022 0.000 0.991 94 V HN 0.609 nan 8.190 nan 0.000 0.427 95 V N 6.027 125.974 119.914 0.054 0.000 2.439 95 V HA 0.499 4.617 4.120 -0.003 0.000 0.282 95 V C -0.064 176.042 176.094 0.021 0.000 1.039 95 V CA -0.365 61.953 62.300 0.031 0.000 0.913 95 V CB 1.594 33.411 31.823 -0.010 0.000 0.983 95 V HN 0.683 nan 8.190 nan 0.000 0.460 96 I N 4.534 125.122 120.570 0.030 0.000 2.420 96 I HA 0.285 4.454 4.170 -0.003 0.000 0.282 96 I C 0.686 176.804 176.117 0.002 0.000 1.019 96 I CA -0.192 61.128 61.300 0.034 0.000 1.130 96 I CB 1.842 39.888 38.000 0.077 0.000 1.262 96 I HN 0.759 nan 8.210 nan 0.000 0.454 97 T N 1.419 115.956 114.554 -0.028 0.000 3.214 97 T HA 0.445 4.794 4.350 -0.003 0.000 0.264 97 T C 0.658 175.342 174.700 -0.027 0.000 1.012 97 T CA -0.472 61.602 62.100 -0.043 0.000 0.901 97 T CB 0.240 69.057 68.868 -0.086 0.000 1.070 97 T HN 0.513 nan 8.240 nan 0.000 0.561 98 A N 0.484 123.303 122.820 -0.002 0.000 2.448 98 A HA 0.737 5.055 4.320 -0.003 0.000 0.239 98 A C 0.872 178.460 177.584 0.006 0.000 1.080 98 A CA 0.244 52.284 52.037 0.005 0.000 0.779 98 A CB -0.369 18.648 19.000 0.029 0.000 1.026 98 A HN 1.290 nan 8.150 nan 0.000 0.499 99 G N -0.767 108.034 108.800 0.002 0.000 2.340 99 G HA2 0.506 4.465 3.960 -0.003 0.000 0.300 99 G HA3 0.506 4.465 3.960 -0.003 0.000 0.300 99 G C -0.828 174.069 174.900 -0.006 0.000 1.488 99 G CA -0.239 44.861 45.100 0.000 0.000 0.878 99 G HN 1.389 nan 8.290 nan 0.000 0.618 108 T N -0.184 114.363 114.554 -0.012 0.000 2.934 108 T HA 0.403 4.751 4.350 -0.003 0.000 0.283 108 T C 0.951 175.644 174.700 -0.012 0.000 1.005 108 T CA -0.688 61.404 62.100 -0.012 0.000 1.041 108 T CB 1.984 70.844 68.868 -0.013 0.000 1.042 108 T HN 0.729 nan 8.240 nan 0.000 0.505 109 R N 0.472 120.966 120.500 -0.011 0.000 2.081 109 R HA -0.066 4.273 4.340 -0.003 0.000 0.235 109 R C 2.029 178.325 176.300 -0.006 0.000 1.131 109 R CA 1.559 57.655 56.100 -0.007 0.000 0.960 109 R CB -0.620 29.675 30.300 -0.008 0.000 0.856 109 R HN 0.825 nan 8.270 nan 0.000 0.436 110 I N 1.265 121.829 120.570 -0.009 0.000 2.208 110 I HA -0.275 3.894 4.170 -0.003 0.000 0.245 110 I C 1.873 177.978 176.117 -0.021 0.000 1.097 110 I CA 1.384 62.676 61.300 -0.012 0.000 1.363 110 I CB -0.324 37.669 38.000 -0.013 0.000 1.051 110 I HN 0.170 nan 8.210 nan 0.000 0.413 111 D N 0.441 120.829 120.400 -0.020 0.000 2.117 111 D HA -0.134 4.504 4.640 -0.003 0.000 0.198 111 D C 2.049 178.335 176.300 -0.024 0.000 0.982 111 D CA 1.061 55.048 54.000 -0.023 0.000 0.828 111 D CB -0.240 40.548 40.800 -0.019 0.000 0.967 111 D HN 0.150 nan 8.370 nan 0.000 0.464 112 L N 0.833 122.046 121.223 -0.018 0.000 2.131 112 L HA -0.053 4.286 4.340 -0.003 0.000 0.210 112 L C 2.043 178.899 176.870 -0.023 0.000 1.092 112 L CA 1.452 56.282 54.840 -0.017 0.000 0.759 112 L CB -0.648 41.406 42.059 -0.008 0.000 0.903 112 L HN -0.053 nan 8.230 nan 0.000 0.435 113 A N -0.676 122.130 122.820 -0.022 0.000 1.877 113 A HA -0.048 4.271 4.320 -0.003 0.000 0.216 113 A C 2.324 179.864 177.584 -0.073 0.000 1.186 113 A CA 1.477 53.497 52.037 -0.028 0.000 0.620 113 A CB -1.466 17.530 19.000 -0.007 0.000 0.822 113 A HN 0.492 nan 8.150 nan 0.000 0.443 114 G N -0.702 108.054 108.800 -0.073 0.000 2.421 114 G HA2 -0.131 3.828 3.960 -0.003 0.000 0.217 114 G HA3 -0.131 3.828 3.960 -0.003 0.000 0.217 114 G C 1.084 175.932 174.900 -0.086 0.000 1.143 114 G CA 1.171 46.214 45.100 -0.095 0.000 0.784 114 G HN 0.441 nan 8.290 nan 0.000 0.541 115 D N 0.605 120.969 120.400 -0.059 0.000 2.123 115 D HA -0.047 4.592 4.640 -0.003 0.000 0.200 115 D C 2.235 178.503 176.300 -0.053 0.000 0.976 115 D CA 0.570 54.542 54.000 -0.047 0.000 0.831 115 D CB -0.121 40.660 40.800 -0.030 0.000 0.974 115 D HN 0.071 nan 8.370 nan 0.000 0.469 116 N N 0.328 118.995 118.700 -0.055 0.000 2.396 116 N HA 0.008 4.747 4.740 -0.003 0.000 0.180 116 N C 1.563 177.025 175.510 -0.080 0.000 1.028 116 N CA 0.747 53.769 53.050 -0.046 0.000 0.893 116 N CB -0.164 38.309 38.487 -0.023 0.000 0.967 116 N HN 0.086 nan 8.380 nan 0.000 0.440 117 A N 2.185 124.898 122.820 -0.178 0.000 1.859 117 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 117 A C -0.281 177.207 177.584 -0.161 0.000 1.198 117 A CA 1.677 53.487 52.037 -0.378 0.000 0.629 117 A CB -1.620 16.913 19.000 -0.780 0.000 0.830 117 A HN 0.251 nan 8.150 nan 0.000 0.446 118 P HA -0.079 nan 4.420 nan 0.000 0.222 118 P C 1.256 178.568 177.300 0.019 0.000 1.147 118 P CA 0.966 64.073 63.100 0.011 0.000 0.790 118 P CB -0.100 31.599 31.700 -0.002 0.000 0.780 119 I N -1.332 119.240 120.570 0.003 0.000 2.703 119 I HA -0.070 4.098 4.170 -0.003 0.000 0.259 119 I C 2.504 178.642 176.117 0.036 0.000 1.151 119 I CA 0.766 62.076 61.300 0.017 0.000 1.470 119 I CB -0.449 37.557 38.000 0.010 0.000 1.112 119 I HN -0.202 nan 8.210 nan 0.000 0.437 120 M N -0.170 119.458 119.600 0.047 0.000 2.229 120 M HA -0.148 4.330 4.480 -0.003 0.000 0.264 120 M C 2.050 178.408 176.300 0.096 0.000 1.063 120 M CA 1.569 56.916 55.300 0.079 0.000 1.114 120 M CB -1.032 31.629 32.600 0.101 0.000 1.387 120 M HN 0.253 nan 8.290 nan 0.000 0.420 121 E N 0.427 120.693 120.200 0.110 0.000 2.077 121 E HA -0.193 4.156 4.350 -0.003 0.000 0.193 121 E C 1.557 178.181 176.600 0.040 0.000 0.989 121 E CA 1.089 57.554 56.400 0.109 0.000 0.800 121 E CB 0.069 29.849 29.700 0.133 0.000 0.746 121 E HN 0.469 nan 8.360 nan 0.000 0.452 122 D N 0.557 120.967 120.400 0.017 0.000 2.091 122 D HA -0.103 4.535 4.640 -0.003 0.000 0.199 122 D C 2.080 178.328 176.300 -0.088 0.000 0.980 122 D CA 0.669 54.650 54.000 -0.033 0.000 0.831 122 D CB -0.284 40.500 40.800 -0.027 0.000 0.987 122 D HN 0.131 nan 8.370 nan 0.000 0.460 123 I N 1.128 121.672 120.570 -0.043 0.000 2.091 123 I HA -0.371 3.797 4.170 -0.003 0.000 0.240 123 I C 2.692 178.756 176.117 -0.088 0.000 1.046 123 I CA 1.558 62.823 61.300 -0.059 0.000 1.306 123 I CB -0.311 37.740 38.000 0.084 0.000 1.018 123 I HN 0.035 nan 8.210 nan 0.000 0.404 124 Q N 0.215 120.028 119.800 0.022 0.000 2.096 124 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 124 Q C 2.347 178.366 176.000 0.031 0.000 0.982 124 Q CA 2.160 58.013 55.803 0.083 0.000 0.850 124 Q CB 0.006 28.809 28.738 0.109 0.000 0.901 124 Q HN 0.428 nan 8.270 nan 0.000 0.422 125 S N -0.011 115.673 115.700 -0.026 0.000 2.359 125 S HA -0.152 4.316 4.470 -0.003 0.000 0.224 125 S C 2.016 176.546 174.600 -0.116 0.000 1.035 125 S CA 1.418 59.585 58.200 -0.054 0.000 1.018 125 S CB -0.221 62.944 63.200 -0.058 0.000 0.876 125 S HN 0.419 nan 8.310 nan 0.000 0.448 126 S N 1.462 117.004 115.700 -0.264 0.000 2.382 126 S HA 0.009 4.478 4.470 -0.003 0.000 0.228 126 S C 1.767 176.226 174.600 -0.234 0.000 1.027 126 S CA 0.941 58.879 58.200 -0.437 0.000 0.991 126 S CB -0.358 62.116 63.200 -1.211 0.000 0.823 126 S HN 0.364 nan 8.310 nan 0.000 0.469 127 L N 1.045 122.174 121.223 -0.157 0.000 2.109 127 L HA -0.072 4.267 4.340 -0.003 0.000 0.207 127 L C 1.978 178.852 176.870 0.007 0.000 1.086 127 L CA 0.919 55.750 54.840 -0.014 0.000 0.760 127 L CB -0.467 41.545 42.059 -0.079 0.000 0.910 127 L HN 0.146 nan 8.230 nan 0.000 0.437 128 D N 0.163 120.602 120.400 0.066 0.000 2.219 128 D HA -0.179 4.460 4.640 -0.003 0.000 0.205 128 D C 1.954 178.277 176.300 0.038 0.000 0.970 128 D CA 1.118 55.194 54.000 0.127 0.000 0.851 128 D CB 0.047 40.907 40.800 0.100 0.000 0.943 128 D HN 0.548 nan 8.370 nan 0.000 0.488 129 E N -0.750 119.432 120.200 -0.029 0.000 2.418 129 E HA -0.137 4.212 4.350 -0.003 0.000 0.197 129 E C 1.021 177.439 176.600 -0.303 0.000 1.026 129 E CA 0.998 57.310 56.400 -0.146 0.000 0.862 129 E CB -0.077 29.518 29.700 -0.175 0.000 0.799 129 E HN 0.354 nan 8.360 nan 0.000 0.518 130 H N -0.741 118.336 119.070 0.012 0.000 3.058 130 H HA 0.334 4.888 4.556 -0.003 0.000 0.266 130 H C 0.026 175.358 175.328 0.007 0.000 1.135 130 H CA -0.206 55.849 56.048 0.013 0.000 1.174 130 H CB 0.627 30.402 29.762 0.021 0.000 1.581 130 H HN 0.124 nan 8.280 nan 0.000 0.553 131 N N 0.932 119.685 118.700 0.089 0.000 3.201 131 N HA 0.036 4.774 4.740 -0.003 0.000 0.344 131 N C -0.516 175.090 175.510 0.159 0.000 1.465 131 N CA -0.511 52.597 53.050 0.096 0.000 0.731 131 N CB 1.387 39.867 38.487 -0.012 0.000 1.677 131 N HN 0.129 nan 8.380 nan 0.000 0.631 132 D N -0.440 120.088 120.400 0.213 0.000 2.358 132 D HA 0.265 4.904 4.640 -0.003 0.000 0.244 132 D C -0.526 175.969 176.300 0.325 0.000 1.163 132 D CA 0.381 54.481 54.000 0.167 0.000 0.945 132 D CB 0.747 41.574 40.800 0.044 0.000 1.152 132 D HN 0.546 nan 8.370 nan 0.000 0.451 133 Y N -3.316 117.004 120.300 0.033 0.000 2.889 133 Y HA 0.457 5.005 4.550 -0.003 0.000 0.379 133 Y C -1.908 174.013 175.900 0.035 0.000 1.179 133 Y CA -1.366 56.755 58.100 0.036 0.000 1.178 133 Y CB 0.278 38.765 38.460 0.044 0.000 1.460 133 Y HN 0.264 nan 8.280 nan 0.000 0.472 134 I N 2.747 123.427 120.570 0.183 0.000 2.412 134 I HA 0.640 4.808 4.170 -0.003 0.000 0.296 134 I C -0.289 175.936 176.117 0.179 0.000 0.987 134 I CA -0.575 60.764 61.300 0.065 0.000 1.180 134 I CB 2.044 40.079 38.000 0.059 0.000 1.340 134 I HN 0.732 nan 8.210 nan 0.000 0.455 135 S N 6.572 122.332 115.700 0.100 0.000 2.532 135 S HA 0.788 5.256 4.470 -0.003 0.000 0.301 135 S C -0.975 173.686 174.600 0.102 0.000 1.083 135 S CA -0.752 57.545 58.200 0.163 0.000 1.025 135 S CB 2.032 65.350 63.200 0.196 0.000 1.056 135 S HN 0.446 nan 8.310 nan 0.000 0.494 136 L N 2.392 123.678 121.223 0.105 0.000 2.415 136 L HA 0.600 4.938 4.340 -0.003 0.000 0.268 136 L C -0.792 176.127 176.870 0.082 0.000 0.984 136 L CA 0.131 55.026 54.840 0.092 0.000 0.853 136 L CB 1.435 43.548 42.059 0.090 0.000 1.215 136 L HN 0.931 nan 8.230 nan 0.000 0.419 137 T N 2.260 116.869 114.554 0.092 0.000 2.823 137 T HA 0.422 4.770 4.350 -0.003 0.000 0.279 137 T C 1.049 175.798 174.700 0.082 0.000 0.998 137 T CA 0.193 62.338 62.100 0.076 0.000 0.994 137 T CB 1.513 70.431 68.868 0.084 0.000 0.960 137 T HN 0.709 nan 8.240 nan 0.000 0.448 138 T N -0.996 113.581 114.554 0.038 0.000 3.014 138 T HA 0.115 4.464 4.350 -0.003 0.000 0.250 138 T C 0.943 175.674 174.700 0.052 0.000 1.060 138 T CA -0.289 61.835 62.100 0.041 0.000 1.040 138 T CB 0.066 68.902 68.868 -0.054 0.000 0.971 138 T HN 0.380 nan 8.240 nan 0.000 0.497 139 S N 3.139 118.867 115.700 0.046 0.000 2.596 139 S HA 0.130 4.599 4.470 -0.003 0.000 0.298 139 S C 0.065 174.704 174.600 0.064 0.000 1.255 139 S CA -0.283 57.944 58.200 0.046 0.000 1.083 139 S CB -0.321 62.907 63.200 0.045 0.000 0.837 139 S HN 0.555 nan 8.310 nan 0.000 0.499 140 N N 3.597 122.336 118.700 0.065 0.000 2.524 140 N HA 0.343 5.081 4.740 -0.003 0.000 0.283 140 N C -2.752 172.789 175.510 0.052 0.000 1.142 140 N CA -1.447 51.651 53.050 0.080 0.000 0.984 140 N CB 0.528 39.070 38.487 0.092 0.000 1.155 140 N HN 0.288 nan 8.380 nan 0.000 0.467 141 P HA 0.042 nan 4.420 nan 0.000 0.282 141 P C 0.411 177.767 177.300 0.094 0.000 1.274 141 P CA -0.306 62.839 63.100 0.074 0.000 0.770 141 P CB 0.961 32.693 31.700 0.053 0.000 0.867 142 V N 2.151 122.139 119.914 0.124 0.000 2.379 142 V HA -0.161 3.957 4.120 -0.003 0.000 0.245 142 V C 1.755 177.903 176.094 0.091 0.000 1.044 142 V CA 1.632 63.996 62.300 0.106 0.000 1.036 142 V CB -1.030 30.848 31.823 0.092 0.000 0.664 142 V HN 0.428 nan 8.190 nan 0.000 0.453 143 D N 0.667 121.124 120.400 0.096 0.000 2.123 143 D HA -0.130 4.509 4.640 -0.003 0.000 0.196 143 D C 2.160 178.510 176.300 0.082 0.000 0.992 143 D CA 1.528 55.574 54.000 0.076 0.000 0.833 143 D CB 0.005 40.856 40.800 0.085 0.000 0.954 143 D HN 0.382 nan 8.370 nan 0.000 0.455 144 L N -0.049 121.244 121.223 0.116 0.000 2.162 144 L HA -0.085 4.254 4.340 -0.003 0.000 0.205 144 L C 2.305 179.300 176.870 0.208 0.000 1.086 144 L CA 0.137 55.089 54.840 0.187 0.000 0.778 144 L CB -0.085 42.084 42.059 0.183 0.000 0.928 144 L HN 0.008 nan 8.230 nan 0.000 0.446 145 L N 0.163 121.473 121.223 0.144 0.000 2.072 145 L HA -0.143 4.196 4.340 -0.003 0.000 0.205 145 L C 2.231 179.201 176.870 0.167 0.000 1.079 145 L CA 1.634 56.558 54.840 0.141 0.000 0.752 145 L CB -1.121 40.991 42.059 0.089 0.000 0.906 145 L HN 0.299 nan 8.230 nan 0.000 0.436 146 N N -0.240 118.532 118.700 0.121 0.000 2.142 146 N HA -0.230 4.508 4.740 -0.003 0.000 0.186 146 N C 2.098 177.665 175.510 0.096 0.000 1.023 146 N CA 1.095 54.205 53.050 0.100 0.000 0.852 146 N CB -0.064 38.458 38.487 0.059 0.000 0.998 146 N HN 0.176 nan 8.380 nan 0.000 0.424 147 R N -0.659 119.873 120.500 0.054 0.000 2.091 147 R HA -0.203 4.136 4.340 -0.003 0.000 0.238 147 R C 2.190 178.533 176.300 0.073 0.000 1.136 147 R CA 1.540 57.621 56.100 -0.032 0.000 0.959 147 R CB -0.533 29.598 30.300 -0.281 0.000 0.856 147 R HN 0.492 nan 8.270 nan 0.000 0.437 148 H N 0.196 119.341 119.070 0.124 0.000 2.495 148 H HA -0.040 4.515 4.556 -0.003 0.000 0.287 148 H C 1.903 177.310 175.328 0.131 0.000 1.033 148 H CA 1.236 57.424 56.048 0.233 0.000 1.307 148 H CB 0.233 30.167 29.762 0.287 0.000 1.401 148 H HN 0.254 nan 8.280 nan 0.000 0.555 149 L N -0.313 121.035 121.223 0.210 0.000 2.072 149 L HA -0.191 4.148 4.340 -0.003 0.000 0.205 149 L C 2.543 179.432 176.870 0.032 0.000 1.079 149 L CA 1.123 56.037 54.840 0.122 0.000 0.752 149 L CB -0.666 41.472 42.059 0.132 0.000 0.906 149 L HN 0.243 nan 8.230 nan 0.000 0.436 150 Y N 1.202 121.476 120.300 -0.044 0.000 2.089 150 Y HA -0.274 4.274 4.550 -0.002 0.000 0.282 150 Y C 2.576 178.420 175.900 -0.094 0.000 1.139 150 Y CA 1.682 59.733 58.100 -0.081 0.000 1.123 150 Y CB -0.251 38.147 38.460 -0.104 0.000 0.980 150 Y HN 0.078 nan 8.280 nan 0.000 0.493 151 E N 0.788 120.730 120.200 -0.430 0.000 2.049 151 E HA -0.266 4.082 4.350 -0.003 0.000 0.198 151 E C 2.435 178.814 176.600 -0.368 0.000 1.007 151 E CA 1.585 57.725 56.400 -0.433 0.000 0.809 151 E CB -1.089 28.540 29.700 -0.118 0.000 0.749 151 E HN 0.604 nan 8.360 nan 0.000 0.450 152 A N 1.246 123.884 122.820 -0.303 0.000 2.015 152 A HA 0.051 4.370 4.320 -0.003 0.000 0.219 152 A C 1.531 179.016 177.584 -0.165 0.000 1.163 152 A CA 1.420 53.320 52.037 -0.229 0.000 0.646 152 A CB -0.584 18.286 19.000 -0.216 0.000 0.806 152 A HN 0.232 nan 8.150 nan 0.000 0.448 153 G N -1.978 106.709 108.800 -0.188 0.000 2.531 153 G HA2 0.440 4.398 3.960 -0.003 0.000 0.313 153 G HA3 0.440 4.398 3.960 -0.003 0.000 0.313 153 G C -0.327 174.454 174.900 -0.198 0.000 1.238 153 G CA -0.122 44.891 45.100 -0.146 0.000 0.994 153 G HN 0.095 nan 8.290 nan 0.000 0.493 154 D N -0.757 119.563 120.400 -0.133 0.000 2.433 154 D HA 0.097 4.736 4.640 -0.003 0.000 0.211 154 D C 0.975 177.217 176.300 -0.096 0.000 1.114 154 D CA 0.005 53.935 54.000 -0.117 0.000 0.837 154 D CB 0.795 41.551 40.800 -0.073 0.000 0.984 154 D HN 0.237 nan 8.370 nan 0.000 0.505 155 R N 0.920 121.357 120.500 -0.105 0.000 2.637 155 R HA 0.277 4.616 4.340 -0.003 0.000 0.269 155 R C 0.765 177.068 176.300 0.004 0.000 1.089 155 R CA -0.249 55.799 56.100 -0.086 0.000 1.177 155 R CB 0.827 31.025 30.300 -0.171 0.000 1.091 155 R HN -0.029 nan 8.270 nan 0.000 0.540 156 S N 0.374 116.084 115.700 0.017 0.000 2.580 156 S HA 0.074 4.542 4.470 -0.003 0.000 0.274 156 S C 1.180 175.832 174.600 0.088 0.000 1.329 156 S CA -0.762 57.481 58.200 0.072 0.000 1.036 156 S CB 1.327 64.532 63.200 0.009 0.000 0.919 156 S HN 0.775 nan 8.310 nan 0.000 0.515 157 R N 1.557 122.094 120.500 0.062 0.000 2.159 157 R HA -0.154 4.185 4.340 -0.003 0.000 0.237 157 R C 1.536 177.755 176.300 -0.135 0.000 1.131 157 R CA 1.634 57.624 56.100 -0.183 0.000 0.982 157 R CB -0.719 29.272 30.300 -0.515 0.000 0.868 157 R HN 0.857 nan 8.270 nan 0.000 0.453 158 E N 1.428 121.577 120.200 -0.085 0.000 2.347 158 E HA -0.199 4.149 4.350 -0.003 0.000 0.196 158 E C 1.306 177.871 176.600 -0.060 0.000 1.008 158 E CA 0.962 57.317 56.400 -0.075 0.000 0.852 158 E CB -0.126 29.540 29.700 -0.056 0.000 0.783 158 E HN 0.643 nan 8.360 nan 0.000 0.505 159 Q N 0.565 120.331 119.800 -0.057 0.000 2.402 159 Q HA 0.119 4.458 4.340 -0.003 0.000 0.206 159 Q C 0.163 176.125 176.000 -0.063 0.000 0.919 159 Q CA 0.229 55.989 55.803 -0.071 0.000 0.923 159 Q CB 1.104 29.770 28.738 -0.121 0.000 1.048 159 Q HN 0.063 nan 8.270 nan 0.000 0.515 160 V N 2.579 122.468 119.914 -0.042 0.000 2.270 160 V HA 0.291 4.410 4.120 -0.003 0.000 0.263 160 V C -0.227 175.852 176.094 -0.025 0.000 1.066 160 V CA -0.148 62.145 62.300 -0.012 0.000 0.857 160 V CB 0.228 32.088 31.823 0.062 0.000 1.099 160 V HN 0.144 nan 8.190 nan 0.000 0.476 161 I N 3.353 123.921 120.570 -0.003 0.000 2.359 161 I HA 0.645 4.814 4.170 -0.003 0.000 0.294 161 I C 0.893 177.026 176.117 0.026 0.000 0.987 161 I CA -0.293 61.004 61.300 -0.005 0.000 1.225 161 I CB 1.769 39.772 38.000 0.004 0.000 1.366 161 I HN 0.591 nan 8.210 nan 0.000 0.466 162 G N 5.295 114.099 108.800 0.007 0.000 2.372 162 G HA2 0.499 4.457 3.960 -0.003 0.000 0.323 162 G HA3 0.499 4.457 3.960 -0.003 0.000 0.323 162 G C -1.286 173.632 174.900 0.031 0.000 1.152 162 G CA -0.359 44.760 45.100 0.032 0.000 0.906 162 G HN 0.464 nan 8.290 nan 0.000 0.460 163 F N 2.450 122.356 119.950 -0.073 0.000 2.404 163 F HA 0.620 5.146 4.527 -0.003 0.000 0.339 163 F C 0.926 176.594 175.800 -0.220 0.000 1.105 163 F CA 0.970 58.904 58.000 -0.110 0.000 1.087 163 F CB 1.986 40.936 39.000 -0.084 0.000 1.143 163 F HN 0.674 nan 8.300 nan 0.000 0.491 164 G N 2.826 111.148 108.800 -0.798 0.000 4.308 164 G HA2 -0.031 3.928 3.960 -0.003 0.000 0.198 164 G HA3 -0.031 3.928 3.960 -0.003 0.000 0.198 164 G C 1.243 175.798 174.900 -0.576 0.000 0.980 164 G CA 0.268 44.881 45.100 -0.813 0.000 0.961 164 G HN 1.019 nan 8.290 nan 0.000 0.318 165 G N 1.165 109.730 108.800 -0.392 0.000 2.505 165 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.220 165 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.220 165 G C 1.724 176.468 174.900 -0.259 0.000 1.145 165 G CA 2.070 47.029 45.100 -0.235 0.000 0.761 165 G HN 0.628 nan 8.290 nan 0.000 0.571 166 R N 0.087 120.313 120.500 -0.456 0.000 2.120 166 R HA 0.030 4.369 4.340 -0.003 0.000 0.234 166 R C 2.283 178.498 176.300 -0.143 0.000 1.123 166 R CA 1.310 57.224 56.100 -0.311 0.000 0.975 166 R CB -0.758 29.313 30.300 -0.382 0.000 0.866 166 R HN 0.379 nan 8.270 nan 0.000 0.446 167 L N 0.416 121.507 121.223 -0.220 0.000 2.095 167 L HA -0.014 4.324 4.340 -0.003 0.000 0.204 167 L C 1.165 178.100 176.870 0.108 0.000 1.080 167 L CA 1.919 56.809 54.840 0.083 0.000 0.759 167 L CB -0.567 41.631 42.059 0.231 0.000 0.914 167 L HN 0.163 nan 8.230 nan 0.000 0.439 168 D N -0.670 119.776 120.400 0.077 0.000 2.123 168 D HA -0.183 4.455 4.640 -0.003 0.000 0.196 168 D C 2.156 178.516 176.300 0.100 0.000 0.992 168 D CA 1.696 55.749 54.000 0.088 0.000 0.833 168 D CB -0.183 40.645 40.800 0.046 0.000 0.954 168 D HN 0.341 nan 8.370 nan 0.000 0.455 169 S N 0.381 116.134 115.700 0.088 0.000 2.402 169 S HA -0.051 4.418 4.470 -0.003 0.000 0.229 169 S C 2.098 176.828 174.600 0.217 0.000 1.021 169 S CA 0.834 59.140 58.200 0.177 0.000 0.974 169 S CB -0.059 63.214 63.200 0.122 0.000 0.800 169 S HN 0.373 nan 8.310 nan 0.000 0.484 170 A N 2.173 125.099 122.820 0.176 0.000 1.902 170 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 170 A C 2.140 179.860 177.584 0.227 0.000 1.181 170 A CA 1.140 53.289 52.037 0.187 0.000 0.623 170 A CB -0.383 18.720 19.000 0.171 0.000 0.818 170 A HN 0.452 nan 8.150 nan 0.000 0.443 171 R N -2.013 118.627 120.500 0.233 0.000 2.073 171 R HA -0.045 4.293 4.340 -0.003 0.000 0.229 171 R C 1.995 178.504 176.300 0.348 0.000 1.120 171 R CA 1.279 57.548 56.100 0.282 0.000 0.967 171 R CB -0.563 29.869 30.300 0.220 0.000 0.862 171 R HN 0.495 nan 8.270 nan 0.000 0.436 172 F N 2.473 122.479 119.950 0.093 0.000 2.069 172 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 172 F C 2.235 178.069 175.800 0.056 0.000 1.113 172 F CA 1.489 59.511 58.000 0.037 0.000 1.214 172 F CB -0.332 38.647 39.000 -0.035 0.000 0.978 172 F HN -0.184 nan 8.300 nan 0.000 0.474 173 R N -1.567 118.978 120.500 0.074 0.000 2.103 173 R HA -0.266 4.073 4.340 -0.003 0.000 0.242 173 R C 2.205 178.528 176.300 0.037 0.000 1.142 173 R CA 1.983 58.066 56.100 -0.028 0.000 0.960 173 R CB -1.080 29.253 30.300 0.054 0.000 0.858 173 R HN 0.447 nan 8.270 nan 0.000 0.439 174 Y N 1.393 121.722 120.300 0.048 0.000 2.145 174 Y HA -0.237 4.312 4.550 -0.001 0.000 0.286 174 Y C 2.116 178.057 175.900 0.068 0.000 1.145 174 Y CA 1.674 59.811 58.100 0.063 0.000 1.148 174 Y CB -0.363 38.148 38.460 0.085 0.000 0.981 174 Y HN -0.067 nan 8.280 nan 0.000 0.507 175 V N -1.558 118.255 119.914 -0.169 0.000 2.667 175 V HA -0.167 3.952 4.120 -0.003 0.000 0.252 175 V C 2.118 178.156 176.094 -0.092 0.000 1.065 175 V CA 1.676 63.871 62.300 -0.176 0.000 1.083 175 V CB -1.002 30.860 31.823 0.065 0.000 0.692 175 V HN 0.445 nan 8.190 nan 0.000 0.468 176 L N 1.801 122.979 121.223 -0.075 0.000 2.109 176 L HA -0.085 4.254 4.340 -0.003 0.000 0.207 176 L C 2.994 179.940 176.870 0.127 0.000 1.086 176 L CA 1.749 56.612 54.840 0.038 0.000 0.760 176 L CB -0.535 41.413 42.059 -0.184 0.000 0.910 176 L HN 0.609 nan 8.230 nan 0.000 0.437 177 S N -1.066 114.622 115.700 -0.020 0.000 2.406 177 S HA -0.128 4.341 4.470 -0.003 0.000 0.228 177 S C 1.758 176.343 174.600 -0.026 0.000 1.020 177 S CA 0.638 58.839 58.200 0.001 0.000 0.965 177 S CB -0.228 62.957 63.200 -0.024 0.000 0.798 177 S HN 0.372 nan 8.310 nan 0.000 0.488 178 E N 1.273 121.377 120.200 -0.160 0.000 2.072 178 E HA -0.118 4.231 4.350 -0.003 0.000 0.191 178 E C 2.092 178.654 176.600 -0.064 0.000 0.985 178 E CA 1.326 57.642 56.400 -0.140 0.000 0.801 178 E CB -0.338 29.216 29.700 -0.242 0.000 0.750 178 E HN 0.667 nan 8.360 nan 0.000 0.452 179 E N 0.009 120.181 120.200 -0.047 0.000 2.106 179 E HA -0.110 4.239 4.350 -0.003 0.000 0.192 179 E C 1.416 177.881 176.600 -0.225 0.000 0.984 179 E CA 0.887 57.217 56.400 -0.116 0.000 0.806 179 E CB -0.151 29.484 29.700 -0.109 0.000 0.750 179 E HN 0.156 nan 8.360 nan 0.000 0.458 180 F N 0.622 120.561 119.950 -0.019 0.000 2.746 180 F HA 0.132 4.656 4.527 -0.005 0.000 0.297 180 F C 0.173 175.960 175.800 -0.023 0.000 1.113 180 F CA 0.414 58.404 58.000 -0.017 0.000 1.367 180 F CB 0.513 39.504 39.000 -0.015 0.000 1.111 180 F HN -0.146 nan 8.300 nan 0.000 0.590 181 D N 1.130 121.584 120.400 0.091 0.000 2.697 181 D HA -0.166 4.473 4.640 -0.003 0.000 0.238 181 D C -0.062 176.279 176.300 0.068 0.000 1.152 181 D CA 0.867 54.898 54.000 0.052 0.000 0.666 181 D CB -0.935 39.880 40.800 0.024 0.000 1.037 181 D HN 0.277 nan 8.370 nan 0.000 0.423 182 A N 0.160 123.027 122.820 0.080 0.000 2.475 182 A HA 0.711 5.030 4.320 -0.003 0.000 0.301 182 A C -2.578 175.028 177.584 0.037 0.000 1.059 182 A CA -1.417 50.654 52.037 0.057 0.000 0.710 182 A CB 1.714 20.751 19.000 0.061 0.000 1.288 182 A HN -0.155 nan 8.150 nan 0.000 0.408 183 P HA 0.013 nan 4.420 nan 0.000 0.265 183 P C 1.022 178.337 177.300 0.026 0.000 1.187 183 P CA 0.075 63.192 63.100 0.028 0.000 0.766 183 P CB 0.670 32.383 31.700 0.020 0.000 0.820 184 V N 3.144 123.085 119.914 0.045 0.000 2.626 184 V HA -0.213 3.905 4.120 -0.003 0.000 0.252 184 V C 1.768 177.880 176.094 0.030 0.000 1.067 184 V CA 1.835 64.165 62.300 0.049 0.000 1.081 184 V CB -0.776 31.113 31.823 0.110 0.000 0.686 184 V HN 0.504 nan 8.190 nan 0.000 0.468 185 Q N -0.208 119.609 119.800 0.027 0.000 2.488 185 Q HA -0.037 4.301 4.340 -0.003 0.000 0.211 185 Q C 0.894 176.896 176.000 0.004 0.000 0.967 185 Q CA 0.760 56.574 55.803 0.019 0.000 0.926 185 Q CB -0.070 28.679 28.738 0.019 0.000 0.992 185 Q HN 0.611 nan 8.270 nan 0.000 0.506 186 N N -0.289 118.407 118.700 -0.007 0.000 2.230 186 N HA 0.079 4.817 4.740 -0.003 0.000 0.202 186 N C -0.766 174.708 175.510 -0.059 0.000 1.119 186 N CA 0.178 53.211 53.050 -0.028 0.000 0.851 186 N CB 1.129 39.600 38.487 -0.026 0.000 0.990 186 N HN -0.098 nan 8.380 nan 0.000 0.497 187 V N 0.680 120.560 119.914 -0.056 0.000 2.540 187 V HA 0.353 4.472 4.120 -0.003 0.000 0.302 187 V C -0.177 175.875 176.094 -0.071 0.000 1.035 187 V CA -0.807 61.432 62.300 -0.102 0.000 0.873 187 V CB 2.588 34.345 31.823 -0.109 0.000 0.992 187 V HN -0.009 nan 8.190 nan 0.000 0.428 188 E N 2.539 122.686 120.200 -0.089 0.000 2.191 188 E HA 0.707 5.056 4.350 -0.003 0.000 0.263 188 E C -0.176 176.383 176.600 -0.069 0.000 0.881 188 E CA -0.414 55.958 56.400 -0.046 0.000 0.757 188 E CB 2.340 32.016 29.700 -0.039 0.000 1.147 188 E HN 0.912 nan 8.360 nan 0.000 0.414 189 G N 1.533 110.324 108.800 -0.014 0.000 2.742 189 G HA2 0.516 4.475 3.960 -0.003 0.000 0.296 189 G HA3 0.516 4.475 3.960 -0.003 0.000 0.296 189 G C -0.980 174.083 174.900 0.272 0.000 1.436 189 G CA -0.351 44.767 45.100 0.030 0.000 0.928 189 G HN 0.284 nan 8.290 nan 0.000 0.520 190 T N 0.927 115.716 114.554 0.392 0.000 2.912 190 T HA 0.613 4.961 4.350 -0.003 0.000 0.299 190 T C -0.565 174.203 174.700 0.113 0.000 1.052 190 T CA -0.300 61.981 62.100 0.301 0.000 0.996 190 T CB 1.609 70.698 68.868 0.368 0.000 1.070 190 T HN 0.437 nan 8.240 nan 0.000 0.465 191 I N 3.018 123.574 120.570 -0.024 0.000 2.406 191 I HA 0.471 4.640 4.170 -0.003 0.000 0.290 191 I C -0.442 175.601 176.117 -0.124 0.000 0.999 191 I CA -0.732 60.456 61.300 -0.186 0.000 1.124 191 I CB 1.359 39.178 38.000 -0.302 0.000 1.289 191 I HN 0.323 nan 8.210 nan 0.000 0.441 192 L N 4.480 125.617 121.223 -0.142 0.000 2.347 192 L HA 0.861 5.199 4.340 -0.003 0.000 0.268 192 L C 0.880 177.658 176.870 -0.152 0.000 1.019 192 L CA -0.517 54.236 54.840 -0.145 0.000 0.806 192 L CB 1.409 43.357 42.059 -0.184 0.000 1.339 192 L HN 0.838 nan 8.230 nan 0.000 0.463 193 G N 0.447 109.179 108.800 -0.112 0.000 2.527 193 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.227 193 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.227 193 G C -0.490 174.338 174.900 -0.120 0.000 1.291 193 G CA -0.320 44.627 45.100 -0.255 0.000 0.904 193 G HN 0.689 nan 8.290 nan 0.000 0.577 194 E N 0.213 120.308 120.200 -0.174 0.000 2.360 194 E HA 0.264 4.612 4.350 -0.003 0.000 0.269 194 E C -0.024 176.561 176.600 -0.024 0.000 1.022 194 E CA -0.308 56.052 56.400 -0.067 0.000 0.887 194 E CB 0.304 29.946 29.700 -0.095 0.000 0.990 194 E HN 0.596 nan 8.360 nan 0.000 0.426 195 H N 3.452 122.490 119.070 -0.055 0.000 3.216 195 H HA 0.319 4.873 4.556 -0.003 0.000 0.263 195 H C 0.053 175.360 175.328 -0.035 0.000 1.601 195 H CA 1.088 57.107 56.048 -0.047 0.000 1.509 195 H CB -0.367 29.380 29.762 -0.026 0.000 1.759 195 H HN 0.656 nan 8.280 nan 0.000 0.533 196 G N 2.838 111.475 108.800 -0.272 0.000 2.564 196 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.139 196 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.139 196 G C 0.131 174.937 174.900 -0.156 0.000 1.147 196 G CA 0.028 44.996 45.100 -0.221 0.000 1.031 196 G HN 0.402 nan 8.290 nan 0.000 0.482 197 D N 0.649 120.980 120.400 -0.115 0.000 2.213 197 D HA 0.159 4.797 4.640 -0.003 0.000 0.205 197 D C 1.872 178.105 176.300 -0.112 0.000 0.961 197 D CA 1.101 55.042 54.000 -0.100 0.000 0.853 197 D CB 0.166 40.920 40.800 -0.077 0.000 0.967 197 D HN 0.486 nan 8.370 nan 0.000 0.496 198 A N 2.014 124.757 122.820 -0.129 0.000 3.197 198 A HA 0.139 4.457 4.320 -0.003 0.000 0.263 198 A C 0.512 177.976 177.584 -0.200 0.000 1.524 198 A CA -0.431 51.507 52.037 -0.166 0.000 1.176 198 A CB -0.561 18.332 19.000 -0.180 0.000 1.096 198 A HN 0.200 nan 8.150 nan 0.000 0.655 199 Q N -0.643 119.053 119.800 -0.172 0.000 2.256 199 Q HA 0.600 4.938 4.340 -0.003 0.000 0.232 199 Q C -1.003 174.876 176.000 -0.201 0.000 0.965 199 Q CA -0.656 55.037 55.803 -0.184 0.000 0.908 199 Q CB 1.384 30.025 28.738 -0.162 0.000 1.209 199 Q HN 0.110 nan 8.270 nan 0.000 0.489 200 V N 1.797 121.583 119.914 -0.214 0.000 2.320 200 V HA 0.322 4.441 4.120 -0.003 0.000 0.268 200 V C -2.438 173.532 176.094 -0.205 0.000 1.021 200 V CA -1.787 60.397 62.300 -0.192 0.000 0.813 200 V CB 0.687 32.384 31.823 -0.211 0.000 1.054 200 V HN 0.742 nan 8.190 nan 0.000 0.444 201 P HA 0.161 nan 4.420 nan 0.000 0.276 201 P C -0.124 177.042 177.300 -0.224 0.000 1.253 201 P CA 0.098 62.872 63.100 -0.544 0.000 0.766 201 P CB 1.079 32.344 31.700 -0.726 0.000 0.845 202 V N 5.441 125.278 119.914 -0.129 0.000 2.221 202 V HA 0.104 4.223 4.120 -0.003 0.000 0.258 202 V C 1.028 177.199 176.094 0.128 0.000 1.179 202 V CA 0.129 62.491 62.300 0.103 0.000 1.022 202 V CB -1.232 30.726 31.823 0.224 0.000 1.228 202 V HN 0.456 nan 8.190 nan 0.000 0.487 203 F N 2.209 122.260 119.950 0.169 0.000 2.234 203 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 203 F C 2.656 178.586 175.800 0.216 0.000 1.087 203 F CA 1.756 59.833 58.000 0.129 0.000 1.340 203 F CB -0.187 38.797 39.000 -0.027 0.000 1.031 203 F HN 0.577 nan 8.300 nan 0.000 0.500 204 S N -0.785 115.122 115.700 0.346 0.000 2.507 204 S HA -0.114 4.355 4.470 -0.003 0.000 0.235 204 S C 1.476 176.174 174.600 0.164 0.000 0.988 204 S CA 0.804 59.153 58.200 0.248 0.000 0.944 204 S CB -0.366 62.954 63.200 0.200 0.000 0.762 204 S HN 0.417 nan 8.310 nan 0.000 0.526 205 K N 0.542 121.025 120.400 0.139 0.000 2.402 205 K HA 0.342 4.660 4.320 -0.003 0.000 0.204 205 K C -0.471 176.151 176.600 0.036 0.000 1.056 205 K CA -0.168 56.138 56.287 0.031 0.000 1.069 205 K CB 1.012 33.458 32.500 -0.091 0.000 0.888 205 K HN 0.153 nan 8.250 nan 0.000 0.546 206 V N 2.658 122.641 119.914 0.115 0.000 2.694 206 V HA -0.049 4.070 4.120 -0.003 0.000 0.306 206 V C 0.375 176.465 176.094 -0.007 0.000 1.054 206 V CA 0.261 62.593 62.300 0.054 0.000 1.161 206 V CB 0.958 32.856 31.823 0.126 0.000 0.916 206 V HN 0.337 nan 8.190 nan 0.000 0.490 207 S N 4.512 120.161 115.700 -0.085 0.000 2.542 207 S HA 0.839 5.307 4.470 -0.003 0.000 0.293 207 S C -1.164 173.314 174.600 -0.203 0.000 1.089 207 S CA -0.709 57.415 58.200 -0.126 0.000 0.961 207 S CB 2.140 65.287 63.200 -0.090 0.000 1.062 207 S HN 0.462 nan 8.310 nan 0.000 0.483 208 V N 3.072 122.839 119.914 -0.246 0.000 2.577 208 V HA 0.383 4.501 4.120 -0.003 0.000 0.294 208 V C -0.297 175.690 176.094 -0.178 0.000 1.052 208 V CA -0.576 61.549 62.300 -0.291 0.000 0.891 208 V CB 1.168 32.617 31.823 -0.623 0.000 1.017 208 V HN 1.083 nan 8.190 nan 0.000 0.436 209 D N 2.221 122.554 120.400 -0.111 0.000 3.110 209 D HA -0.228 4.410 4.640 -0.003 0.000 0.175 209 D C 0.618 176.883 176.300 -0.059 0.000 1.727 209 D CA 2.829 56.791 54.000 -0.064 0.000 1.964 209 D CB -0.743 40.031 40.800 -0.044 0.000 1.348 209 D HN 1.453 nan 8.370 nan 0.000 0.416 210 T N -4.135 110.373 114.554 -0.076 0.000 3.036 210 T HA 0.024 4.373 4.350 -0.003 0.000 0.312 210 T C -1.925 172.723 174.700 -0.088 0.000 1.667 210 T CA -0.373 61.683 62.100 -0.074 0.000 0.992 210 T CB -0.098 68.727 68.868 -0.072 0.000 2.097 210 T HN -0.030 nan 8.240 nan 0.000 0.538 211 D N 3.150 123.511 120.400 -0.064 0.000 2.458 211 D HA 0.418 5.057 4.640 -0.003 0.000 0.258 211 D C -1.800 174.469 176.300 -0.052 0.000 1.134 211 D CA -0.813 53.161 54.000 -0.044 0.000 0.915 211 D CB 1.396 42.185 40.800 -0.018 0.000 1.028 211 D HN 0.478 nan 8.370 nan 0.000 0.508 220 F N 1.447 121.404 119.950 0.011 0.000 2.426 220 F HA 0.293 4.821 4.527 0.000 0.000 0.348 220 F C 1.126 176.842 175.800 -0.140 0.000 1.124 220 F CA -0.646 57.311 58.000 -0.072 0.000 1.008 220 F CB 1.646 40.542 39.000 -0.173 0.000 1.139 220 F HN 0.271 nan 8.300 nan 0.000 0.452 221 S N 1.563 117.278 115.700 0.026 0.000 2.614 221 S HA 0.360 4.828 4.470 -0.003 0.000 0.265 221 S C 1.400 175.940 174.600 -0.099 0.000 1.303 221 S CA -0.217 57.957 58.200 -0.045 0.000 1.000 221 S CB 1.381 64.557 63.200 -0.041 0.000 0.935 221 S HN 0.846 nan 8.310 nan 0.000 0.551 222 G N 0.892 109.615 108.800 -0.129 0.000 2.469 222 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.219 222 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.219 222 G C 0.842 175.673 174.900 -0.115 0.000 1.150 222 G CA 1.161 46.164 45.100 -0.163 0.000 0.763 222 G HN 0.791 nan 8.290 nan 0.000 0.561 223 D N 0.356 120.713 120.400 -0.072 0.000 2.144 223 D HA -0.034 4.604 4.640 -0.003 0.000 0.199 223 D C 2.518 178.796 176.300 -0.036 0.000 0.984 223 D CA 0.997 54.969 54.000 -0.046 0.000 0.834 223 D CB -0.117 40.664 40.800 -0.032 0.000 0.955 223 D HN 0.493 nan 8.370 nan 0.000 0.465 224 E N 0.154 120.336 120.200 -0.030 0.000 2.106 224 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 224 E C 1.898 178.483 176.600 -0.024 0.000 0.984 224 E CA 0.745 57.160 56.400 0.025 0.000 0.806 224 E CB 0.079 29.847 29.700 0.112 0.000 0.750 224 E HN 0.234 nan 8.360 nan 0.000 0.458 225 K N 0.390 120.660 120.400 -0.217 0.000 2.103 225 K HA -0.098 4.220 4.320 -0.003 0.000 0.204 225 K C 1.967 178.494 176.600 -0.122 0.000 1.052 225 K CA 0.772 56.758 56.287 -0.500 0.000 0.945 225 K CB 0.169 32.212 32.500 -0.762 0.000 0.722 225 K HN -0.052 nan 8.250 nan 0.000 0.443 226 E N 0.776 120.933 120.200 -0.071 0.000 2.107 226 E HA -0.114 4.235 4.350 -0.003 0.000 0.191 226 E C 2.005 178.624 176.600 0.031 0.000 0.982 226 E CA 0.897 57.297 56.400 0.000 0.000 0.809 226 E CB -0.016 29.680 29.700 -0.006 0.000 0.756 226 E HN 0.190 nan 8.360 nan 0.000 0.459 227 Q N -0.029 119.786 119.800 0.025 0.000 2.170 227 Q HA -0.041 4.297 4.340 -0.003 0.000 0.203 227 Q C 2.337 178.390 176.000 0.088 0.000 0.976 227 Q CA 0.736 56.566 55.803 0.046 0.000 0.858 227 Q CB -0.092 28.663 28.738 0.029 0.000 0.907 227 Q HN 0.306 nan 8.270 nan 0.000 0.433 228 L N -0.251 121.055 121.223 0.137 0.000 2.179 228 L HA -0.084 4.255 4.340 -0.003 0.000 0.208 228 L C 2.216 179.230 176.870 0.240 0.000 1.096 228 L CA 0.365 55.340 54.840 0.225 0.000 0.779 228 L CB -0.112 42.167 42.059 0.366 0.000 0.922 228 L HN 0.145 nan 8.230 nan 0.000 0.443 229 L N -1.075 120.278 121.223 0.217 0.000 2.156 229 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 229 L C 2.545 179.476 176.870 0.102 0.000 1.095 229 L CA 1.054 55.990 54.840 0.160 0.000 0.770 229 L CB -1.004 41.137 42.059 0.136 0.000 0.914 229 L HN 0.301 nan 8.230 nan 0.000 0.439 230 G N 0.077 108.929 108.800 0.086 0.000 2.511 230 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.216 230 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.216 230 G C 1.121 176.068 174.900 0.077 0.000 1.218 230 G CA 1.013 46.152 45.100 0.066 0.000 0.788 230 G HN 0.289 nan 8.290 nan 0.000 0.560 231 D N 0.192 120.647 120.400 0.090 0.000 2.158 231 D HA -0.119 4.520 4.640 -0.003 0.000 0.197 231 D C 2.373 178.747 176.300 0.124 0.000 0.995 231 D CA 0.676 54.734 54.000 0.097 0.000 0.846 231 D CB -0.348 40.507 40.800 0.092 0.000 0.941 231 D HN 0.214 nan 8.370 nan 0.000 0.456 232 L N 0.776 122.083 121.223 0.141 0.000 2.017 232 L HA -0.209 4.130 4.340 -0.003 0.000 0.208 232 L C 2.346 179.285 176.870 0.114 0.000 1.073 232 L CA 1.816 56.749 54.840 0.154 0.000 0.745 232 L CB -0.714 41.431 42.059 0.143 0.000 0.894 232 L HN -0.076 nan 8.230 nan 0.000 0.432 233 Q N -0.558 119.291 119.800 0.082 0.000 2.083 233 Q HA -0.225 4.114 4.340 -0.003 0.000 0.198 233 Q C 2.217 178.253 176.000 0.061 0.000 0.969 233 Q CA 1.862 57.698 55.803 0.054 0.000 0.838 233 Q CB -0.265 28.493 28.738 0.034 0.000 0.900 233 Q HN 0.604 nan 8.270 nan 0.000 0.436 234 E N -0.594 119.648 120.200 0.070 0.000 2.065 234 E HA -0.271 4.077 4.350 -0.003 0.000 0.201 234 E C 1.917 178.570 176.600 0.088 0.000 1.016 234 E CA 1.538 57.981 56.400 0.071 0.000 0.818 234 E CB -0.339 29.405 29.700 0.073 0.000 0.749 234 E HN 0.364 nan 8.360 nan 0.000 0.453 235 S N -0.775 115.000 115.700 0.124 0.000 2.368 235 S HA -0.141 4.327 4.470 -0.003 0.000 0.225 235 S C 1.896 176.558 174.600 0.103 0.000 1.030 235 S CA 1.254 59.547 58.200 0.154 0.000 0.999 235 S CB -0.208 63.150 63.200 0.263 0.000 0.844 235 S HN 0.431 nan 8.310 nan 0.000 0.459 236 A N 1.420 124.296 122.820 0.093 0.000 1.897 236 A HA 0.078 4.397 4.320 -0.003 0.000 0.215 236 A C 2.198 179.808 177.584 0.043 0.000 1.181 236 A CA 1.259 53.336 52.037 0.066 0.000 0.620 236 A CB -0.479 18.556 19.000 0.057 0.000 0.821 236 A HN 0.522 nan 8.150 nan 0.000 0.443 237 M N 0.243 119.867 119.600 0.040 0.000 2.296 237 M HA -0.109 4.369 4.480 -0.003 0.000 0.265 237 M C 1.199 177.514 176.300 0.026 0.000 1.064 237 M CA 1.122 56.438 55.300 0.026 0.000 1.109 237 M CB -1.298 31.317 32.600 0.025 0.000 1.396 237 M HN 0.376 nan 8.290 nan 0.000 0.430 238 D N 0.363 120.785 120.400 0.037 0.000 2.123 238 D HA -0.123 4.516 4.640 -0.003 0.000 0.196 238 D C 2.190 178.500 176.300 0.017 0.000 0.992 238 D CA 1.204 55.224 54.000 0.032 0.000 0.833 238 D CB -0.296 40.532 40.800 0.046 0.000 0.954 238 D HN 0.199 nan 8.370 nan 0.000 0.455 239 V N 1.339 121.261 119.914 0.015 0.000 2.229 239 V HA -0.208 3.911 4.120 -0.003 0.000 0.243 239 V C 2.637 178.722 176.094 -0.015 0.000 1.042 239 V CA 1.152 63.448 62.300 -0.006 0.000 1.000 239 V CB -0.544 31.277 31.823 -0.004 0.000 0.637 239 V HN 0.107 nan 8.190 nan 0.000 0.446 240 I N -0.017 120.550 120.570 -0.005 0.000 2.151 240 I HA -0.287 3.881 4.170 -0.003 0.000 0.243 240 I C 2.568 178.677 176.117 -0.013 0.000 1.080 240 I CA 2.027 63.321 61.300 -0.010 0.000 1.339 240 I CB -0.362 37.638 38.000 -0.001 0.000 1.039 240 I HN 0.427 nan 8.210 nan 0.000 0.409 241 E N -0.229 119.967 120.200 -0.006 0.000 2.162 241 E HA -0.008 4.340 4.350 -0.003 0.000 0.193 241 E C 2.345 178.942 176.600 -0.006 0.000 0.953 241 E CA 0.322 56.719 56.400 -0.005 0.000 0.849 241 E CB 0.100 29.800 29.700 0.001 0.000 0.810 241 E HN 0.383 nan 8.360 nan 0.000 0.470 242 R N 1.153 121.652 120.500 -0.002 0.000 2.057 242 R HA 0.031 4.369 4.340 -0.003 0.000 0.224 242 R C 2.402 178.697 176.300 -0.008 0.000 1.136 242 R CA 0.994 57.094 56.100 0.000 0.000 0.968 242 R CB 0.021 30.327 30.300 0.010 0.000 0.863 242 R HN -0.094 nan 8.270 nan 0.000 0.433 243 K N -0.678 119.712 120.400 -0.017 0.000 2.103 243 K HA -0.072 4.247 4.320 -0.003 0.000 0.204 243 K C 0.802 177.373 176.600 -0.047 0.000 1.052 243 K CA 1.528 57.794 56.287 -0.034 0.000 0.945 243 K CB 0.245 32.712 32.500 -0.055 0.000 0.722 243 K HN 0.357 nan 8.250 nan 0.000 0.443 244 G N -0.348 108.425 108.800 -0.044 0.000 2.176 244 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.232 244 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.232 244 G C -0.055 174.808 174.900 -0.060 0.000 0.986 244 G CA 0.182 45.255 45.100 -0.045 0.000 0.643 244 G HN 0.741 nan 8.290 nan 0.000 0.522 245 A N -0.967 121.802 122.820 -0.085 0.000 2.589 245 A HA 0.785 5.104 4.320 -0.003 0.000 0.296 245 A C -0.424 177.082 177.584 -0.129 0.000 1.062 245 A CA 0.467 52.442 52.037 -0.104 0.000 0.686 245 A CB 1.164 20.083 19.000 -0.136 0.000 1.282 245 A HN 0.818 nan 8.150 nan 0.000 0.404 246 T N 1.547 116.038 114.554 -0.104 0.000 2.743 246 T HA 0.449 4.798 4.350 -0.003 0.000 0.292 246 T C 0.708 175.316 174.700 -0.153 0.000 0.972 246 T CA 0.131 62.175 62.100 -0.093 0.000 0.967 246 T CB 1.274 70.134 68.868 -0.013 0.000 0.926 246 T HN 0.783 nan 8.240 nan 0.000 0.459 247 E N 2.105 122.153 120.200 -0.253 0.000 3.249 247 E HA 0.124 4.473 4.350 -0.003 0.000 0.184 247 E C 0.958 177.482 176.600 -0.125 0.000 1.163 247 E CA -0.154 56.032 56.400 -0.357 0.000 1.353 247 E CB 0.158 29.382 29.700 -0.793 0.000 1.466 247 E HN 0.761 nan 8.360 nan 0.000 0.502 248 W N 1.031 122.339 121.300 0.012 0.000 2.409 248 W HA 0.074 4.733 4.660 -0.003 0.000 0.299 248 W C 2.127 178.665 176.519 0.031 0.000 1.203 248 W CA 0.330 57.688 57.345 0.023 0.000 1.298 248 W CB -0.302 29.168 29.460 0.017 0.000 1.127 248 W HN 0.308 nan 8.180 nan 0.000 0.528 249 G N 1.872 110.808 108.800 0.226 0.000 2.514 249 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.217 249 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.217 249 G C -0.571 174.442 174.900 0.187 0.000 1.198 249 G CA 1.482 46.691 45.100 0.182 0.000 0.780 249 G HN 0.141 nan 8.290 nan 0.000 0.565 250 P HA 0.112 nan 4.420 nan 0.000 0.224 250 P C 1.928 179.154 177.300 -0.124 0.000 1.157 250 P CA 1.562 64.657 63.100 -0.007 0.000 0.799 250 P CB -0.048 31.572 31.700 -0.132 0.000 0.809 251 A N 0.425 123.243 122.820 -0.002 0.000 1.972 251 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 251 A C 2.471 180.092 177.584 0.062 0.000 1.169 251 A CA 1.715 53.767 52.037 0.025 0.000 0.635 251 A CB -0.976 18.113 19.000 0.149 0.000 0.810 251 A HN 0.033 nan 8.150 nan 0.000 0.446 252 R N -0.111 120.461 120.500 0.121 0.000 2.075 252 R HA 0.045 4.383 4.340 -0.003 0.000 0.226 252 R C 2.169 178.569 176.300 0.167 0.000 1.114 252 R CA 1.706 57.877 56.100 0.118 0.000 0.972 252 R CB -1.317 29.054 30.300 0.119 0.000 0.869 252 R HN 0.340 nan 8.270 nan 0.000 0.437 253 G N -0.013 108.931 108.800 0.240 0.000 2.446 253 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.217 253 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.217 253 G C 1.433 176.572 174.900 0.398 0.000 1.168 253 G CA 1.181 46.532 45.100 0.417 0.000 0.771 253 G HN 0.221 nan 8.290 nan 0.000 0.551 254 V N 1.744 121.684 119.914 0.044 0.000 2.255 254 V HA -0.208 3.911 4.120 -0.003 0.000 0.247 254 V C 3.378 179.512 176.094 0.067 0.000 1.051 254 V CA 2.268 64.523 62.300 -0.074 0.000 1.018 254 V CB -1.104 30.526 31.823 -0.320 0.000 0.641 254 V HN 0.500 nan 8.190 nan 0.000 0.445 255 A N -1.156 121.699 122.820 0.058 0.000 1.940 255 A HA -0.330 3.988 4.320 -0.003 0.000 0.219 255 A C 2.160 179.823 177.584 0.132 0.000 1.176 255 A CA 2.365 54.439 52.037 0.062 0.000 0.631 255 A CB -1.002 18.017 19.000 0.031 0.000 0.814 255 A HN 0.804 nan 8.150 nan 0.000 0.446 256 H N -1.259 117.848 119.070 0.062 0.000 2.321 256 H HA -0.077 4.478 4.556 -0.003 0.000 0.300 256 H C 2.168 177.539 175.328 0.071 0.000 1.087 256 H CA 1.591 57.681 56.048 0.069 0.000 1.319 256 H CB -0.121 29.700 29.762 0.097 0.000 1.379 256 H HN 0.455 nan 8.280 nan 0.000 0.501 257 M N -0.023 119.680 119.600 0.171 0.000 2.117 257 M HA -0.179 4.300 4.480 -0.003 0.000 0.262 257 M C 2.445 178.782 176.300 0.062 0.000 1.065 257 M CA 1.196 56.530 55.300 0.057 0.000 1.114 257 M CB 0.073 32.736 32.600 0.104 0.000 1.361 257 M HN 0.183 nan 8.290 nan 0.000 0.408 258 V N 0.199 120.155 119.914 0.070 0.000 2.343 258 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 258 V C 2.174 178.267 176.094 -0.001 0.000 1.051 258 V CA 2.124 64.444 62.300 0.033 0.000 1.036 258 V CB -0.802 31.034 31.823 0.022 0.000 0.654 258 V HN 0.533 nan 8.190 nan 0.000 0.451 259 E N 0.261 120.464 120.200 0.005 0.000 2.106 259 E HA -0.199 4.150 4.350 -0.003 0.000 0.192 259 E C 2.199 178.805 176.600 0.011 0.000 0.984 259 E CA 1.241 57.605 56.400 -0.060 0.000 0.806 259 E CB -0.187 29.512 29.700 -0.002 0.000 0.750 259 E HN 0.579 nan 8.360 nan 0.000 0.458 260 A N 0.548 123.415 122.820 0.079 0.000 1.968 260 A HA -0.083 4.236 4.320 -0.003 0.000 0.217 260 A C 2.050 179.669 177.584 0.058 0.000 1.169 260 A CA 0.829 52.919 52.037 0.088 0.000 0.638 260 A CB -0.325 18.707 19.000 0.053 0.000 0.812 260 A HN 0.294 nan 8.150 nan 0.000 0.446 261 I N -0.646 119.944 120.570 0.033 0.000 2.277 261 I HA -0.162 4.007 4.170 -0.003 0.000 0.243 261 I C 2.274 178.410 176.117 0.032 0.000 1.094 261 I CA 0.891 62.209 61.300 0.030 0.000 1.393 261 I CB -0.167 37.849 38.000 0.026 0.000 1.078 261 I HN 0.251 nan 8.210 nan 0.000 0.417 262 L N -0.429 120.793 121.223 -0.002 0.000 2.156 262 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 262 L C 2.059 178.960 176.870 0.052 0.000 1.095 262 L CA 0.931 55.761 54.840 -0.017 0.000 0.770 262 L CB -0.609 41.386 42.059 -0.106 0.000 0.914 262 L HN 0.344 nan 8.230 nan 0.000 0.439 263 H N -0.684 118.409 119.070 0.038 0.000 2.539 263 H HA 0.028 4.583 4.556 -0.003 0.000 0.267 263 H C 0.025 175.373 175.328 0.032 0.000 0.982 263 H CA -0.102 55.966 56.048 0.034 0.000 1.146 263 H CB -0.321 29.464 29.762 0.038 0.000 1.382 263 H HN 0.178 nan 8.280 nan 0.000 0.577 264 D N 0.194 120.677 120.400 0.139 0.000 2.697 264 D HA -0.168 4.470 4.640 -0.003 0.000 0.238 264 D C 1.266 177.615 176.300 0.081 0.000 1.152 264 D CA 1.059 55.111 54.000 0.086 0.000 0.666 264 D CB -0.967 39.875 40.800 0.070 0.000 1.037 264 D HN 0.550 nan 8.370 nan 0.000 0.423 265 T N -3.236 111.374 114.554 0.092 0.000 3.014 265 T HA 0.265 4.613 4.350 -0.003 0.000 0.263 265 T C 2.015 176.753 174.700 0.063 0.000 1.078 265 T CA 0.963 63.114 62.100 0.085 0.000 1.135 265 T CB 0.125 69.058 68.868 0.109 0.000 0.895 265 T HN 1.097 nan 8.240 nan 0.000 0.480 266 G N 1.364 110.196 108.800 0.052 0.000 2.166 266 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.260 266 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.260 266 G C -0.153 174.774 174.900 0.046 0.000 0.986 266 G CA 0.389 45.514 45.100 0.041 0.000 0.683 266 G HN 0.786 nan 8.290 nan 0.000 0.527 267 E N -0.200 120.032 120.200 0.052 0.000 2.413 267 E HA 0.318 4.666 4.350 -0.003 0.000 0.263 267 E C 0.407 177.028 176.600 0.036 0.000 1.015 267 E CA -0.233 56.202 56.400 0.058 0.000 0.916 267 E CB 0.652 30.396 29.700 0.074 0.000 0.947 267 E HN 0.133 nan 8.360 nan 0.000 0.440 268 V N 6.326 126.279 119.914 0.065 0.000 2.406 268 V HA 0.314 4.433 4.120 -0.003 0.000 0.272 268 V C 0.153 176.278 176.094 0.052 0.000 1.043 268 V CA -0.173 62.173 62.300 0.077 0.000 0.915 268 V CB 0.388 32.317 31.823 0.177 0.000 0.988 268 V HN 0.492 nan 8.190 nan 0.000 0.466 269 L N 6.909 128.120 121.223 -0.020 0.000 2.472 269 L HA 0.509 4.847 4.340 -0.003 0.000 0.260 269 L C -2.614 174.191 176.870 -0.108 0.000 0.963 269 L CA -1.862 52.936 54.840 -0.069 0.000 0.829 269 L CB 3.517 45.477 42.059 -0.165 0.000 1.348 269 L HN 0.381 nan 8.230 nan 0.000 0.408 270 P HA 0.250 nan 4.420 nan 0.000 0.271 270 P C -1.171 176.015 177.300 -0.190 0.000 1.226 270 P CA 0.039 63.039 63.100 -0.166 0.000 0.765 270 P CB 1.343 32.959 31.700 -0.140 0.000 0.835 271 A N 2.573 125.290 122.820 -0.173 0.000 2.594 271 A HA 0.545 4.864 4.320 -0.003 0.000 0.295 271 A C -0.582 176.919 177.584 -0.139 0.000 1.071 271 A CA -0.646 51.294 52.037 -0.163 0.000 0.685 271 A CB 1.414 20.336 19.000 -0.131 0.000 1.285 271 A HN 0.394 nan 8.150 nan 0.000 0.405 272 S N 0.676 116.305 115.700 -0.117 0.000 2.452 272 S HA 0.635 5.103 4.470 -0.003 0.000 0.284 272 S C -0.211 174.314 174.600 -0.124 0.000 1.171 272 S CA 0.124 58.262 58.200 -0.103 0.000 1.064 272 S CB -0.348 62.822 63.200 -0.051 0.000 0.967 272 S HN 1.963 nan 8.310 nan 0.000 0.484 273 V N 2.257 122.059 119.914 -0.187 0.000 3.159 273 V HA 0.710 4.829 4.120 -0.003 0.000 0.308 273 V C -0.649 175.264 176.094 -0.302 0.000 1.190 273 V CA -1.490 60.678 62.300 -0.220 0.000 1.037 273 V CB 1.509 33.208 31.823 -0.207 0.000 1.060 273 V HN 0.693 nan 8.190 nan 0.000 0.437 274 K N 1.808 121.988 120.400 -0.367 0.000 2.416 274 K HA 0.463 4.782 4.320 -0.003 0.000 0.283 274 K C -0.848 175.531 176.600 -0.368 0.000 1.037 274 K CA 0.173 56.199 56.287 -0.435 0.000 0.995 274 K CB -0.189 31.844 32.500 -0.779 0.000 0.938 274 K HN 0.757 nan 8.250 nan 0.000 0.475 275 L N 4.491 125.530 121.223 -0.307 0.000 2.309 275 L HA 0.378 4.716 4.340 -0.003 0.000 0.282 275 L C 0.113 176.896 176.870 -0.145 0.000 1.036 275 L CA -0.320 54.384 54.840 -0.226 0.000 0.806 275 L CB 1.537 43.446 42.059 -0.250 0.000 1.220 275 L HN 0.713 nan 8.230 nan 0.000 0.429 276 E N 2.413 122.549 120.200 -0.106 0.000 4.052 276 E HA 0.317 4.666 4.350 -0.003 0.000 0.219 276 E C 0.571 177.147 176.600 -0.041 0.000 1.166 276 E CA 0.067 56.429 56.400 -0.062 0.000 1.338 276 E CB 1.164 30.823 29.700 -0.068 0.000 1.212 276 E HN 0.984 nan 8.360 nan 0.000 0.432 277 G N 1.380 110.169 108.800 -0.019 0.000 2.253 277 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.209 277 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.209 277 G C 0.084 174.973 174.900 -0.017 0.000 0.997 277 G CA -0.671 44.421 45.100 -0.014 0.000 0.640 277 G HN 0.310 nan 8.290 nan 0.000 0.496 278 E N -0.198 119.987 120.200 -0.026 0.000 2.465 278 E HA 0.462 4.811 4.350 -0.003 0.000 0.260 278 E C 0.785 177.479 176.600 0.156 0.000 0.980 278 E CA 0.217 56.592 56.400 -0.041 0.000 0.927 278 E CB -0.253 29.407 29.700 -0.066 0.000 0.934 278 E HN 0.524 nan 8.360 nan 0.000 0.459 279 F N 0.786 120.743 119.950 0.011 0.000 3.006 279 F HA -0.270 4.255 4.527 -0.003 0.000 0.289 279 F C 1.118 176.846 175.800 -0.119 0.000 0.772 279 F CA 0.933 58.969 58.000 0.061 0.000 1.162 279 F CB -1.792 37.360 39.000 0.253 0.000 1.382 279 F HN 0.891 nan 8.300 nan 0.000 0.406 283 E N -0.220 120.075 120.200 0.157 0.000 2.440 283 E HA 0.393 4.741 4.350 -0.003 0.000 0.263 283 E C -0.797 175.843 176.600 0.066 0.000 0.938 283 E CA -1.022 55.419 56.400 0.068 0.000 0.831 283 E CB 1.892 31.615 29.700 0.039 0.000 1.456 283 E HN 0.424 nan 8.360 nan 0.000 0.427 284 D N -0.747 119.670 120.400 0.028 0.000 2.686 284 D HA -0.196 4.442 4.640 -0.003 0.000 0.235 284 D C -1.271 175.050 176.300 0.034 0.000 1.160 284 D CA 1.982 56.003 54.000 0.034 0.000 0.645 284 D CB -0.763 40.075 40.800 0.063 0.000 1.039 284 D HN 0.621 nan 8.370 nan 0.000 0.423 285 T N -1.713 112.832 114.554 -0.014 0.000 2.775 285 T HA 0.725 5.074 4.350 -0.003 0.000 0.320 285 T C -2.090 172.544 174.700 -0.111 0.000 1.597 285 T CA -0.005 62.092 62.100 -0.005 0.000 1.022 285 T CB 1.280 70.211 68.868 0.106 0.000 1.485 285 T HN 0.673 nan 8.240 nan 0.000 0.494 286 A N 2.599 125.371 122.820 -0.079 0.000 2.408 286 A HA 0.889 5.208 4.320 -0.003 0.000 0.295 286 A C -1.180 176.408 177.584 0.006 0.000 1.040 286 A CA -0.675 51.256 52.037 -0.176 0.000 0.707 286 A CB 0.517 19.415 19.000 -0.170 0.000 1.235 286 A HN 1.198 nan 8.150 nan 0.000 0.418 287 F N 0.196 120.071 119.950 -0.126 0.000 2.923 287 F HA 0.815 5.341 4.527 -0.003 0.000 0.323 287 F C 0.413 176.124 175.800 -0.147 0.000 1.189 287 F CA -0.942 56.979 58.000 -0.132 0.000 0.930 287 F CB 0.648 39.551 39.000 -0.162 0.000 1.414 287 F HN 0.758 nan 8.300 nan 0.000 0.496 288 G N 1.137 110.040 108.800 0.173 0.000 2.335 288 G HA2 0.505 4.463 3.960 -0.003 0.000 0.268 288 G HA3 0.505 4.463 3.960 -0.003 0.000 0.268 288 G C -0.804 174.080 174.900 -0.028 0.000 1.228 288 G CA 0.183 45.284 45.100 0.002 0.000 0.968 288 G HN 1.307 nan 8.290 nan 0.000 0.459 289 V N 0.790 120.618 119.914 -0.144 0.000 3.040 289 V HA 0.785 4.904 4.120 -0.003 0.000 0.312 289 V C -2.819 173.133 176.094 -0.236 0.000 1.115 289 V CA -3.193 59.002 62.300 -0.175 0.000 0.998 289 V CB 2.458 34.226 31.823 -0.091 0.000 1.042 289 V HN 0.418 nan 8.190 nan 0.000 0.433 290 P HA 0.393 nan 4.420 nan 0.000 0.276 290 P C -0.586 176.574 177.300 -0.234 0.000 1.253 290 P CA 0.028 62.842 63.100 -0.477 0.000 0.766 290 P CB 0.872 31.875 31.700 -1.162 0.000 0.845 291 V N 0.708 120.537 119.914 -0.141 0.000 2.656 291 V HA 0.617 4.735 4.120 -0.003 0.000 0.307 291 V C -0.106 175.960 176.094 -0.045 0.000 1.051 291 V CA -0.895 61.351 62.300 -0.090 0.000 0.893 291 V CB 2.037 33.803 31.823 -0.095 0.000 0.999 291 V HN 0.363 nan 8.190 nan 0.000 0.426 292 S N 4.316 120.002 115.700 -0.024 0.000 2.489 292 S HA 0.682 5.150 4.470 -0.003 0.000 0.277 292 S C -0.472 174.122 174.600 -0.010 0.000 1.230 292 S CA -0.472 57.728 58.200 -0.001 0.000 1.053 292 S CB -0.126 63.080 63.200 0.010 0.000 0.955 292 S HN 0.677 nan 8.310 nan 0.000 0.488 293 L N 4.666 125.887 121.223 -0.004 0.000 2.309 293 L HA 0.816 5.155 4.340 -0.003 0.000 0.282 293 L C 0.800 177.679 176.870 0.014 0.000 1.036 293 L CA -0.378 54.460 54.840 -0.005 0.000 0.806 293 L CB 1.724 43.774 42.059 -0.014 0.000 1.220 293 L HN 0.847 nan 8.230 nan 0.000 0.429 294 G N 0.107 108.917 108.800 0.016 0.000 2.634 294 G HA2 0.221 4.179 3.960 -0.003 0.000 0.309 294 G HA3 0.221 4.179 3.960 -0.003 0.000 0.309 294 G C 0.115 175.031 174.900 0.026 0.000 1.299 294 G CA -0.109 45.008 45.100 0.027 0.000 0.798 294 G HN 0.415 nan 8.290 nan 0.000 0.490 295 S N 0.334 116.053 115.700 0.032 0.000 2.420 295 S HA -0.139 4.329 4.470 -0.003 0.000 0.237 295 S C 1.815 176.429 174.600 0.024 0.000 1.023 295 S CA 1.428 59.647 58.200 0.032 0.000 0.991 295 S CB -0.171 63.050 63.200 0.034 0.000 0.792 295 S HN 0.549 nan 8.310 nan 0.000 0.488 296 N N 0.653 119.362 118.700 0.015 0.000 2.412 296 N HA 0.163 4.901 4.740 -0.003 0.000 0.184 296 N C 1.305 176.814 175.510 -0.001 0.000 1.101 296 N CA 0.840 53.893 53.050 0.006 0.000 0.881 296 N CB 0.493 38.980 38.487 -0.001 0.000 0.969 296 N HN 0.514 nan 8.380 nan 0.000 0.459 297 G N 0.575 109.377 108.800 0.003 0.000 3.050 297 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.234 297 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.234 297 G C -0.548 174.343 174.900 -0.015 0.000 1.521 297 G CA -0.223 44.875 45.100 -0.004 0.000 1.090 297 G HN 0.046 nan 8.290 nan 0.000 0.556 298 V N 3.719 123.614 119.914 -0.032 0.000 2.397 298 V HA 0.373 4.491 4.120 -0.003 0.000 0.262 298 V C 0.668 176.740 176.094 -0.036 0.000 1.047 298 V CA 0.023 62.297 62.300 -0.043 0.000 1.003 298 V CB 0.864 32.647 31.823 -0.067 0.000 1.037 298 V HN 0.524 nan 8.190 nan 0.000 0.480 302 I N 2.700 123.222 120.570 -0.081 0.000 2.297 302 I HA 0.282 4.451 4.170 -0.003 0.000 0.291 302 I C -0.517 175.527 176.117 -0.121 0.000 1.033 302 I CA -0.818 60.422 61.300 -0.101 0.000 1.253 302 I CB 1.051 38.987 38.000 -0.107 0.000 1.396 302 I HN 0.188 nan 8.210 nan 0.000 0.476 303 V N 6.705 126.547 119.914 -0.119 0.000 2.432 303 V HA 0.126 4.245 4.120 -0.003 0.000 0.271 303 V C 0.404 176.373 176.094 -0.208 0.000 1.046 303 V CA -0.525 61.724 62.300 -0.085 0.000 0.945 303 V CB 0.829 32.683 31.823 0.052 0.000 0.992 303 V HN 0.662 nan 8.190 nan 0.000 0.471 304 E N 5.111 125.170 120.200 -0.236 0.000 1.998 304 E HA 0.155 4.503 4.350 -0.003 0.000 0.257 304 E C -0.912 175.642 176.600 -0.076 0.000 1.038 304 E CA -0.419 55.623 56.400 -0.598 0.000 0.869 304 E CB 0.497 29.798 29.700 -0.665 0.000 1.135 304 E HN 0.577 nan 8.360 nan 0.000 0.430 305 W N 1.586 122.927 121.300 0.068 0.000 2.190 305 W HA 0.078 4.737 4.660 -0.001 0.000 0.330 305 W C 0.634 177.288 176.519 0.224 0.000 1.299 305 W CA -0.958 56.490 57.345 0.173 0.000 1.215 305 W CB -0.024 29.571 29.460 0.225 0.000 1.147 305 W HN 0.364 nan 8.180 nan 0.000 0.563 306 D N 2.788 123.399 120.400 0.352 0.000 2.339 306 D HA 0.372 5.011 4.640 -0.003 0.000 0.241 306 D C -0.472 175.986 176.300 0.263 0.000 1.183 306 D CA -0.062 54.090 54.000 0.254 0.000 0.859 306 D CB 0.332 41.218 40.800 0.143 0.000 1.067 306 D HN 0.161 nan 8.370 nan 0.000 0.484 307 L N 2.107 123.502 121.223 0.286 0.000 2.387 307 L HA 0.438 4.776 4.340 -0.003 0.000 0.266 307 L C 0.544 177.524 176.870 0.184 0.000 1.059 307 L CA -1.446 53.538 54.840 0.240 0.000 0.801 307 L CB 0.750 42.959 42.059 0.249 0.000 1.223 307 L HN 0.404 nan 8.230 nan 0.000 0.456 308 D N -1.213 119.294 120.400 0.179 0.000 2.378 308 D HA -0.048 4.590 4.640 -0.003 0.000 0.238 308 D C 0.408 176.810 176.300 0.169 0.000 1.180 308 D CA -0.290 53.809 54.000 0.165 0.000 0.895 308 D CB 0.527 41.428 40.800 0.169 0.000 1.192 308 D HN 0.443 nan 8.370 nan 0.000 0.438 309 D N 0.120 120.609 120.400 0.148 0.000 2.160 309 D HA -0.298 4.340 4.640 -0.003 0.000 0.189 309 D C 1.583 177.976 176.300 0.155 0.000 1.003 309 D CA 1.585 55.665 54.000 0.134 0.000 0.846 309 D CB -0.795 40.074 40.800 0.116 0.000 0.949 309 D HN 0.666 nan 8.370 nan 0.000 0.446 310 Y N 1.509 121.839 120.300 0.051 0.000 2.228 310 Y HA -0.263 4.286 4.550 -0.002 0.000 0.285 310 Y C 2.078 178.002 175.900 0.039 0.000 1.178 310 Y CA 2.012 60.136 58.100 0.041 0.000 1.202 310 Y CB 0.004 38.489 38.460 0.042 0.000 0.974 310 Y HN 0.096 nan 8.280 nan 0.000 0.527 311 E N -0.609 119.687 120.200 0.159 0.000 2.086 311 E HA -0.178 4.171 4.350 -0.003 0.000 0.190 311 E C 2.118 178.701 176.600 -0.029 0.000 0.975 311 E CA 0.995 57.423 56.400 0.047 0.000 0.813 311 E CB -0.157 29.640 29.700 0.162 0.000 0.768 311 E HN 0.618 nan 8.360 nan 0.000 0.457 312 Q N 0.840 120.666 119.800 0.042 0.000 2.135 312 Q HA -0.206 4.133 4.340 -0.003 0.000 0.204 312 Q C 1.408 177.405 176.000 -0.005 0.000 0.981 312 Q CA 1.314 57.149 55.803 0.052 0.000 0.856 312 Q CB -0.043 28.761 28.738 0.111 0.000 0.902 312 Q HN 0.222 nan 8.270 nan 0.000 0.425 313 D N 0.526 120.890 120.400 -0.060 0.000 2.123 313 D HA -0.058 4.581 4.640 -0.003 0.000 0.200 313 D C 1.899 178.084 176.300 -0.192 0.000 0.976 313 D CA 0.753 54.692 54.000 -0.101 0.000 0.831 313 D CB -0.069 40.670 40.800 -0.101 0.000 0.974 313 D HN 0.184 nan 8.370 nan 0.000 0.469 314 L N 0.205 121.254 121.223 -0.291 0.000 2.131 314 L HA -0.112 4.226 4.340 -0.003 0.000 0.210 314 L C 2.476 179.159 176.870 -0.311 0.000 1.092 314 L CA 0.740 55.393 54.840 -0.311 0.000 0.759 314 L CB -0.312 41.537 42.059 -0.350 0.000 0.903 314 L HN 0.072 nan 8.230 nan 0.000 0.435 315 M N -0.471 118.947 119.600 -0.304 0.000 2.200 315 M HA -0.121 4.358 4.480 -0.003 0.000 0.265 315 M C 2.367 178.341 176.300 -0.542 0.000 1.066 315 M CA 1.553 56.564 55.300 -0.482 0.000 1.127 315 M CB -0.008 32.382 32.600 -0.350 0.000 1.379 315 M HN 0.252 nan 8.290 nan 0.000 0.420 316 A N 0.776 123.444 122.820 -0.252 0.000 1.858 316 A HA -0.215 4.104 4.320 -0.003 0.000 0.216 316 A C 1.626 179.080 177.584 -0.217 0.000 1.190 316 A CA 2.210 54.162 52.037 -0.142 0.000 0.617 316 A CB -1.065 17.953 19.000 0.030 0.000 0.827 316 A HN 0.532 nan 8.150 nan 0.000 0.443 317 D N 0.209 120.484 120.400 -0.209 0.000 2.126 317 D HA -0.160 4.478 4.640 -0.003 0.000 0.190 317 D C 2.233 178.387 176.300 -0.243 0.000 1.001 317 D CA 1.829 55.714 54.000 -0.191 0.000 0.841 317 D CB -0.650 40.040 40.800 -0.183 0.000 0.949 317 D HN 0.437 nan 8.370 nan 0.000 0.446 318 A N 0.988 123.586 122.820 -0.369 0.000 1.892 318 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 318 A C 2.335 179.664 177.584 -0.425 0.000 1.188 318 A CA 2.813 54.576 52.037 -0.457 0.000 0.631 318 A CB -0.871 17.697 19.000 -0.719 0.000 0.822 318 A HN 0.274 nan 8.150 nan 0.000 0.447 319 A N -0.846 121.654 122.820 -0.533 0.000 1.873 319 A HA -0.161 4.157 4.320 -0.003 0.000 0.215 319 A C 2.068 179.602 177.584 -0.083 0.000 1.186 319 A CA 1.746 53.631 52.037 -0.252 0.000 0.616 319 A CB -0.524 18.183 19.000 -0.488 0.000 0.823 319 A HN 0.646 nan 8.150 nan 0.000 0.442 320 E N -0.356 119.788 120.200 -0.094 0.000 2.106 320 E HA -0.198 4.151 4.350 -0.003 0.000 0.192 320 E C 2.086 178.675 176.600 -0.018 0.000 0.984 320 E CA 1.276 57.662 56.400 -0.024 0.000 0.806 320 E CB -0.091 29.597 29.700 -0.020 0.000 0.750 320 E HN 0.619 nan 8.360 nan 0.000 0.458 321 K N 0.405 120.774 120.400 -0.051 0.000 2.057 321 K HA -0.139 4.180 4.320 -0.003 0.000 0.207 321 K C 2.102 178.703 176.600 0.002 0.000 1.049 321 K CA 1.010 57.277 56.287 -0.034 0.000 0.931 321 K CB 0.008 32.470 32.500 -0.064 0.000 0.714 321 K HN 0.149 nan 8.250 nan 0.000 0.440 322 L N 0.187 121.416 121.223 0.010 0.000 2.162 322 L HA -0.059 4.280 4.340 -0.003 0.000 0.205 322 L C 2.591 179.528 176.870 0.112 0.000 1.086 322 L CA 0.663 55.543 54.840 0.066 0.000 0.778 322 L CB -0.344 41.764 42.059 0.082 0.000 0.928 322 L HN 0.211 nan 8.230 nan 0.000 0.446 323 S N -0.054 115.702 115.700 0.093 0.000 2.370 323 S HA -0.218 4.250 4.470 -0.003 0.000 0.226 323 S C 1.598 176.273 174.600 0.125 0.000 1.033 323 S CA 1.844 60.113 58.200 0.116 0.000 1.011 323 S CB -0.168 63.085 63.200 0.088 0.000 0.852 323 S HN 0.413 nan 8.310 nan 0.000 0.457 324 D N 0.467 120.916 120.400 0.080 0.000 2.194 324 D HA 0.015 4.653 4.640 -0.003 0.000 0.204 324 D C 2.137 178.471 176.300 0.057 0.000 0.964 324 D CA 0.757 54.791 54.000 0.057 0.000 0.846 324 D CB -0.320 40.498 40.800 0.030 0.000 0.962 324 D HN 0.529 nan 8.370 nan 0.000 0.490 325 Q N -0.888 118.955 119.800 0.073 0.000 2.269 325 Q HA -0.086 4.252 4.340 -0.003 0.000 0.201 325 Q C 1.589 177.635 176.000 0.077 0.000 0.946 325 Q CA 0.346 56.184 55.803 0.058 0.000 0.877 325 Q CB 0.125 28.897 28.738 0.057 0.000 0.963 325 Q HN 0.300 nan 8.270 nan 0.000 0.472 326 Y N 1.750 122.073 120.300 0.039 0.000 2.314 326 Y HA -0.175 4.374 4.550 -0.003 0.000 0.293 326 Y C 1.551 177.484 175.900 0.056 0.000 1.129 326 Y CA 1.199 59.335 58.100 0.060 0.000 1.201 326 Y CB 0.185 38.688 38.460 0.072 0.000 0.999 326 Y HN 0.097 nan 8.280 nan 0.000 0.541 327 D N -0.109 120.290 120.400 -0.001 0.000 2.218 327 D HA -0.160 4.478 4.640 -0.003 0.000 0.204 327 D C 1.840 178.078 176.300 -0.104 0.000 0.976 327 D CA 0.999 54.968 54.000 -0.051 0.000 0.853 327 D CB 0.047 40.854 40.800 0.012 0.000 0.939 327 D HN 0.388 nan 8.370 nan 0.000 0.481 328 K N 0.609 120.954 120.400 -0.091 0.000 2.155 328 K HA -0.046 4.272 4.320 -0.003 0.000 0.203 328 K C 2.319 178.847 176.600 -0.121 0.000 1.052 328 K CA 0.549 56.786 56.287 -0.083 0.000 0.948 328 K CB 0.156 32.626 32.500 -0.050 0.000 0.728 328 K HN 0.378 nan 8.250 nan 0.000 0.448 329 I N -2.594 117.856 120.570 -0.200 0.000 3.265 329 I HA 0.076 4.245 4.170 -0.003 0.000 0.282 329 I C 1.326 177.281 176.117 -0.269 0.000 1.207 329 I CA -0.224 60.943 61.300 -0.221 0.000 1.449 329 I CB 0.096 37.967 38.000 -0.215 0.000 1.121 329 I HN -0.207 nan 8.210 nan 0.000 0.442 330 S N 0.000 115.395 115.700 -0.508 0.000 2.498 330 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 330 S CA 0.000 57.943 58.200 -0.429 0.000 1.107 330 S CB 0.000 63.002 63.200 -0.331 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517