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 3kd6_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLLVIGSLAF DDIETPFGRS DNTLGGSSTY IALSASYFTD EPIRXVGVVG DATA SEQUENCE SDFGKEHFDL LHAKNIDTRG IQVIEDGKTF RWAGRYHYDX NTRDTLDTQL DATA SEQUENCE NVFAEFDPHV PQYYRDSKFV CLGNIDPELQ LKVLDQIDDP KLVVCDTXNF DATA SEQUENCE WIEGKPEELK KVLARVDVFI VNDSEARLLS GDPNLVKTAR IIREXGPKTL DATA SEQUENCE IIKKGEHGAL LFTDNGIFAA PAFPLESIYD PTGAGDTFAG GFIGHLARCG DATA SEQUENCE NTSEAEXRKA VLYGSAXASF CVEQFGPYRY NDLDLLEVDD RYQSFLEL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.666 174.600 0.110 0.000 1.055 2 S CA 0.000 58.245 58.200 0.076 0.000 1.107 2 S CB 0.000 63.238 63.200 0.063 0.000 0.593 3 L N 4.186 125.429 121.223 0.034 0.000 2.325 3 L HA 0.614 4.955 4.340 0.001 0.000 0.281 3 L C -1.362 175.487 176.870 -0.034 0.000 1.004 3 L CA -0.454 54.409 54.840 0.040 0.000 0.823 3 L CB 1.430 43.484 42.059 -0.009 0.000 1.236 3 L HN 0.357 nan 8.230 nan 0.000 0.415 4 L N 6.470 127.677 121.223 -0.026 0.000 2.322 4 L HA 0.612 4.953 4.340 0.001 0.000 0.281 4 L C -1.288 175.564 176.870 -0.029 0.000 1.014 4 L CA -0.400 54.380 54.840 -0.099 0.000 0.815 4 L CB 2.071 44.066 42.059 -0.106 0.000 1.247 4 L HN 0.403 nan 8.230 nan 0.000 0.421 5 V N 6.136 126.030 119.914 -0.035 0.000 2.588 5 V HA 0.530 4.651 4.120 0.001 0.000 0.304 5 V C 0.052 176.165 176.094 0.032 0.000 1.042 5 V CA -0.550 61.759 62.300 0.014 0.000 0.877 5 V CB 2.098 33.935 31.823 0.023 0.000 0.996 5 V HN 0.751 nan 8.190 nan 0.000 0.425 6 I N 1.480 122.077 120.570 0.045 0.000 3.002 6 I HA 1.118 5.289 4.170 0.001 0.000 0.310 6 I C 0.158 176.292 176.117 0.028 0.000 1.087 6 I CA -0.502 60.840 61.300 0.070 0.000 1.017 6 I CB 2.493 40.552 38.000 0.099 0.000 1.226 6 I HN 0.867 nan 8.210 nan 0.000 0.443 7 G N 1.676 110.481 108.800 0.009 0.000 2.350 7 G HA2 0.279 4.240 3.960 0.001 0.000 0.282 7 G HA3 0.279 4.240 3.960 0.001 0.000 0.282 7 G C -1.134 173.586 174.900 -0.300 0.000 1.314 7 G CA -0.293 44.731 45.100 -0.128 0.000 0.915 7 G HN 1.162 nan 8.290 nan 0.000 0.499 8 S N -0.392 114.975 115.700 -0.556 0.000 2.601 8 S HA 0.763 5.233 4.470 0.001 0.000 0.271 8 S C -0.239 174.068 174.600 -0.488 0.000 1.305 8 S CA -0.576 57.063 58.200 -0.934 0.000 1.022 8 S CB 1.391 63.769 63.200 -1.370 0.000 0.940 8 S HN 0.830 nan 8.310 nan 0.000 0.525 9 L N 1.932 122.942 121.223 -0.354 0.000 2.376 9 L HA 0.845 5.186 4.340 0.001 0.000 0.275 9 L C 0.180 176.875 176.870 -0.291 0.000 0.987 9 L CA -0.224 54.438 54.840 -0.297 0.000 0.828 9 L CB 0.781 42.611 42.059 -0.383 0.000 1.249 9 L HN 1.133 nan 8.230 nan 0.000 0.409 10 A N 2.868 125.514 122.820 -0.289 0.000 2.515 10 A HA 0.860 5.180 4.320 0.001 0.000 0.299 10 A C -2.000 175.422 177.584 -0.271 0.000 1.179 10 A CA -0.398 51.531 52.037 -0.180 0.000 0.656 10 A CB 1.419 20.467 19.000 0.080 0.000 1.306 10 A HN 0.293 nan 8.150 nan 0.000 0.459 11 F N 1.247 121.326 119.950 0.215 0.000 2.493 11 F HA 0.515 5.043 4.527 0.001 0.000 0.329 11 F C -0.656 175.278 175.800 0.223 0.000 1.126 11 F CA -0.711 57.386 58.000 0.161 0.000 0.937 11 F CB 2.126 41.204 39.000 0.131 0.000 1.146 11 F HN 0.371 nan 8.300 nan 0.000 0.442 12 D N 1.980 122.627 120.400 0.410 0.000 2.248 12 D HA 0.273 4.914 4.640 0.001 0.000 0.246 12 D C -1.080 175.339 176.300 0.197 0.000 1.027 12 D CA -0.416 53.813 54.000 0.382 0.000 0.853 12 D CB 1.991 43.111 40.800 0.533 0.000 1.243 12 D HN 0.323 nan 8.370 nan 0.000 0.462 13 D N 1.407 121.839 120.400 0.054 0.000 2.454 13 D HA 0.359 5.000 4.640 0.001 0.000 0.225 13 D C -0.112 176.111 176.300 -0.129 0.000 1.081 13 D CA -0.250 53.718 54.000 -0.054 0.000 0.864 13 D CB 0.806 41.548 40.800 -0.096 0.000 1.040 13 D HN 0.220 nan 8.370 nan 0.000 0.517 14 I N 1.484 122.017 120.570 -0.061 0.000 2.377 14 I HA 0.325 4.496 4.170 0.001 0.000 0.293 14 I C 0.340 176.460 176.117 0.005 0.000 0.987 14 I CA -0.693 60.621 61.300 0.023 0.000 1.185 14 I CB 1.730 39.902 38.000 0.286 0.000 1.341 14 I HN 0.134 nan 8.210 nan 0.000 0.455 15 E N 5.154 125.377 120.200 0.038 0.000 2.272 15 E HA 0.570 4.920 4.350 0.001 0.000 0.269 15 E C -1.211 175.441 176.600 0.086 0.000 0.877 15 E CA -0.493 55.923 56.400 0.027 0.000 0.755 15 E CB 2.181 31.825 29.700 -0.094 0.000 1.192 15 E HN 0.736 nan 8.360 nan 0.000 0.422 16 T N 0.323 114.923 114.554 0.075 0.000 2.864 16 T HA 0.473 4.823 4.350 0.001 0.000 0.289 16 T C -2.284 172.252 174.700 -0.273 0.000 1.082 16 T CA -1.698 60.364 62.100 -0.062 0.000 1.009 16 T CB 1.488 70.317 68.868 -0.064 0.000 1.234 16 T HN 0.190 nan 8.240 nan 0.000 0.526 17 P HA 0.195 nan 4.420 nan 0.000 0.233 17 P C 0.388 177.204 177.300 -0.805 0.000 1.167 17 P CA 0.551 63.122 63.100 -0.881 0.000 0.770 17 P CB -0.129 30.584 31.700 -1.645 0.000 0.837 18 F N -1.621 118.257 119.950 -0.120 0.000 2.717 18 F HA 0.450 4.978 4.527 0.001 0.000 0.295 18 F C 1.506 177.361 175.800 0.092 0.000 1.117 18 F CA 0.274 58.264 58.000 -0.015 0.000 1.361 18 F CB -0.111 38.851 39.000 -0.063 0.000 1.112 18 F HN -0.148 nan 8.300 nan 0.000 0.594 19 G N 0.208 109.145 108.800 0.229 0.000 2.430 19 G HA2 0.551 4.512 3.960 0.001 0.000 0.300 19 G HA3 0.551 4.512 3.960 0.001 0.000 0.300 19 G C -1.737 173.350 174.900 0.312 0.000 1.330 19 G CA -1.086 44.210 45.100 0.327 0.000 0.813 19 G HN 0.181 nan 8.290 nan 0.000 0.487 20 R N -1.781 118.794 120.500 0.126 0.000 2.739 20 R HA 0.818 5.159 4.340 0.001 0.000 0.271 20 R C -1.633 174.299 176.300 -0.614 0.000 1.010 20 R CA -0.720 55.265 56.100 -0.193 0.000 0.897 20 R CB 1.832 32.071 30.300 -0.102 0.000 1.236 20 R HN 0.895 nan 8.270 nan 0.000 0.466 21 S N 1.011 116.240 115.700 -0.785 0.000 2.775 21 S HA 0.310 4.780 4.470 0.001 0.000 0.277 21 S C -1.364 173.079 174.600 -0.263 0.000 1.156 21 S CA -0.791 57.032 58.200 -0.628 0.000 1.081 21 S CB 0.877 63.492 63.200 -0.975 0.000 1.054 21 S HN 0.624 nan 8.310 nan 0.000 0.482 22 D N 2.840 123.150 120.400 -0.151 0.000 2.277 22 D HA 0.309 4.950 4.640 0.001 0.000 0.250 22 D C 0.222 176.507 176.300 -0.025 0.000 1.032 22 D CA -0.320 53.635 54.000 -0.075 0.000 0.947 22 D CB 0.684 41.438 40.800 -0.076 0.000 1.159 22 D HN 0.822 nan 8.370 nan 0.000 0.460 23 N N -0.476 118.226 118.700 0.003 0.000 2.721 23 N HA -0.151 4.590 4.740 0.001 0.000 0.249 23 N C -0.717 174.865 175.510 0.120 0.000 1.072 23 N CA 0.296 53.336 53.050 -0.016 0.000 0.710 23 N CB -0.966 37.426 38.487 -0.160 0.000 0.993 23 N HN 0.291 nan 8.380 nan 0.000 0.547 24 T N 1.143 115.824 114.554 0.212 0.000 2.851 24 T HA 0.183 4.534 4.350 0.001 0.000 0.298 24 T C 0.698 175.602 174.700 0.340 0.000 0.977 24 T CA -0.620 61.650 62.100 0.283 0.000 1.126 24 T CB 1.427 70.447 68.868 0.254 0.000 0.916 24 T HN 0.156 nan 8.240 nan 0.000 0.529 25 L N 3.390 124.772 121.223 0.264 0.000 2.490 25 L HA 0.497 4.838 4.340 0.001 0.000 0.274 25 L C 0.545 177.375 176.870 -0.066 0.000 1.201 25 L CA 0.917 55.765 54.840 0.014 0.000 0.869 25 L CB -0.287 41.703 42.059 -0.115 0.000 1.123 25 L HN 0.908 nan 8.230 nan 0.000 0.484 26 G N 2.331 111.069 108.800 -0.103 0.000 2.677 26 G HA2 0.628 4.589 3.960 0.001 0.000 0.283 26 G HA3 0.628 4.589 3.960 0.001 0.000 0.283 26 G C -0.487 174.346 174.900 -0.112 0.000 1.221 26 G CA 0.099 45.163 45.100 -0.059 0.000 0.851 26 G HN 1.315 nan 8.290 nan 0.000 0.504 27 G N -1.553 107.232 108.800 -0.026 0.000 2.770 27 G HA2 0.361 4.322 3.960 0.001 0.000 0.686 27 G HA3 0.361 4.322 3.960 0.001 0.000 0.686 27 G C 0.955 175.815 174.900 -0.067 0.000 1.180 27 G CA 0.577 45.554 45.100 -0.205 0.000 0.767 27 G HN 2.036 nan 8.290 nan 0.000 0.646 28 S N 0.417 116.020 115.700 -0.162 0.000 2.370 28 S HA -0.140 4.331 4.470 0.001 0.000 0.226 28 S C 2.497 177.097 174.600 0.000 0.000 1.033 28 S CA 2.400 60.570 58.200 -0.049 0.000 1.011 28 S CB -0.370 62.761 63.200 -0.116 0.000 0.852 28 S HN 1.644 nan 8.310 nan 0.000 0.457 29 S N 1.343 116.998 115.700 -0.075 0.000 2.370 29 S HA -0.114 4.356 4.470 0.001 0.000 0.226 29 S C 1.988 176.579 174.600 -0.015 0.000 1.033 29 S CA 1.856 60.035 58.200 -0.036 0.000 1.011 29 S CB -1.125 62.040 63.200 -0.058 0.000 0.852 29 S HN 0.769 nan 8.310 nan 0.000 0.457 30 T N 0.513 115.027 114.554 -0.068 0.000 2.708 30 T HA -0.090 4.261 4.350 0.001 0.000 0.266 30 T C 1.448 176.092 174.700 -0.095 0.000 1.037 30 T CA 1.671 63.700 62.100 -0.119 0.000 1.146 30 T CB -0.526 68.191 68.868 -0.252 0.000 0.865 30 T HN 0.483 nan 8.240 nan 0.000 0.435 31 Y N 0.942 121.246 120.300 0.006 0.000 2.200 31 Y HA 0.032 4.583 4.550 0.001 0.000 0.290 31 Y C 2.257 178.226 175.900 0.116 0.000 1.137 31 Y CA 0.546 58.686 58.100 0.066 0.000 1.163 31 Y CB -0.545 37.930 38.460 0.025 0.000 0.988 31 Y HN 0.180 nan 8.280 nan 0.000 0.518 32 I N -0.717 119.986 120.570 0.221 0.000 2.179 32 I HA -0.335 3.836 4.170 0.001 0.000 0.242 32 I C 2.574 178.775 176.117 0.139 0.000 1.088 32 I CA 1.250 62.649 61.300 0.165 0.000 1.357 32 I CB -0.652 37.415 38.000 0.112 0.000 1.051 32 I HN 0.181 nan 8.210 nan 0.000 0.409 33 A N 0.936 123.817 122.820 0.102 0.000 1.877 33 A HA -0.143 4.178 4.320 0.001 0.000 0.216 33 A C 2.306 179.951 177.584 0.102 0.000 1.186 33 A CA 1.360 53.446 52.037 0.081 0.000 0.620 33 A CB -0.880 18.152 19.000 0.055 0.000 0.822 33 A HN 0.366 nan 8.150 nan 0.000 0.443 34 L N -0.727 120.572 121.223 0.127 0.000 2.046 34 L HA -0.169 4.172 4.340 0.001 0.000 0.208 34 L C 2.942 179.918 176.870 0.177 0.000 1.077 34 L CA 1.574 56.516 54.840 0.169 0.000 0.747 34 L CB -0.463 41.753 42.059 0.262 0.000 0.896 34 L HN 0.515 nan 8.230 nan 0.000 0.432 35 S N -0.296 115.525 115.700 0.202 0.000 2.355 35 S HA -0.145 4.325 4.470 0.001 0.000 0.222 35 S C 2.141 176.882 174.600 0.236 0.000 1.031 35 S CA 1.171 59.446 58.200 0.124 0.000 0.993 35 S CB -0.106 63.233 63.200 0.232 0.000 0.859 35 S HN 0.420 nan 8.310 nan 0.000 0.453 36 A N 1.301 124.249 122.820 0.214 0.000 1.972 36 A HA -0.063 4.258 4.320 0.001 0.000 0.219 36 A C 2.367 180.061 177.584 0.182 0.000 1.169 36 A CA 2.118 54.293 52.037 0.229 0.000 0.635 36 A CB -1.176 17.888 19.000 0.107 0.000 0.810 36 A HN 0.839 nan 8.150 nan 0.000 0.446 37 S N -1.479 114.273 115.700 0.086 0.000 2.440 37 S HA -0.208 4.263 4.470 0.001 0.000 0.238 37 S C 1.674 176.162 174.600 -0.188 0.000 1.010 37 S CA 1.364 59.535 58.200 -0.047 0.000 0.972 37 S CB -0.836 62.312 63.200 -0.088 0.000 0.774 37 S HN 0.564 nan 8.310 nan 0.000 0.501 38 Y N 0.495 120.605 120.300 -0.316 0.000 2.497 38 Y HA 0.165 4.715 4.550 0.001 0.000 0.292 38 Y C 1.377 176.766 175.900 -0.851 0.000 1.137 38 Y CA 0.670 58.400 58.100 -0.617 0.000 1.285 38 Y CB -0.302 37.649 38.460 -0.848 0.000 0.991 38 Y HN 0.346 nan 8.280 nan 0.000 0.556 39 F N -1.857 118.042 119.950 -0.084 0.000 2.637 39 F HA 0.110 4.638 4.527 0.001 0.000 0.284 39 F C 1.317 177.008 175.800 -0.181 0.000 1.105 39 F CA 0.022 57.920 58.000 -0.170 0.000 1.356 39 F CB -0.566 38.301 39.000 -0.222 0.000 1.096 39 F HN -0.304 nan 8.300 nan 0.000 0.616 40 T N -1.171 113.375 114.554 -0.015 0.000 2.913 40 T HA 0.197 4.547 4.350 0.001 0.000 0.287 40 T C 0.379 175.024 174.700 -0.092 0.000 1.008 40 T CA -0.428 61.630 62.100 -0.070 0.000 1.067 40 T CB 1.410 70.238 68.868 -0.066 0.000 0.996 40 T HN 0.266 nan 8.240 nan 0.000 0.513 41 D N -0.241 120.107 120.400 -0.086 0.000 2.440 41 D HA 0.086 4.727 4.640 0.001 0.000 0.216 41 D C 0.223 176.485 176.300 -0.064 0.000 1.150 41 D CA -0.419 53.532 54.000 -0.081 0.000 0.832 41 D CB 0.095 40.850 40.800 -0.076 0.000 0.992 41 D HN 0.908 nan 8.370 nan 0.000 0.502 42 E N 0.344 120.509 120.200 -0.057 0.000 2.340 42 E HA 0.442 4.792 4.350 0.001 0.000 0.273 42 E C -2.921 173.659 176.600 -0.033 0.000 0.891 42 E CA -2.215 54.161 56.400 -0.039 0.000 0.757 42 E CB 1.929 31.612 29.700 -0.029 0.000 1.231 42 E HN -0.258 nan 8.360 nan 0.000 0.439 43 P HA -0.019 nan 4.420 nan 0.000 0.261 43 P C -0.139 177.156 177.300 -0.008 0.000 1.173 43 P CA 0.412 63.511 63.100 -0.003 0.000 0.760 43 P CB 0.488 32.199 31.700 0.018 0.000 0.783 44 I N 3.750 124.316 120.570 -0.007 0.000 2.588 44 I HA 0.093 4.263 4.170 0.001 0.000 0.283 44 I C 1.599 177.686 176.117 -0.049 0.000 1.119 44 I CA -0.130 61.154 61.300 -0.026 0.000 1.419 44 I CB 0.397 38.395 38.000 -0.002 0.000 1.394 44 I HN 0.283 nan 8.210 nan 0.000 0.562 48 G N 2.203 111.102 108.800 0.165 0.000 2.428 48 G HA2 0.739 4.700 3.960 0.001 0.000 0.305 48 G HA3 0.739 4.700 3.960 0.001 0.000 0.305 48 G C -2.066 172.527 174.900 -0.512 0.000 1.260 48 G CA 0.110 45.151 45.100 -0.098 0.000 0.853 48 G HN 1.436 nan 8.290 nan 0.000 0.480 49 V N -0.451 118.888 119.914 -0.959 0.000 2.969 49 V HA 0.788 4.909 4.120 0.001 0.000 0.304 49 V C -0.928 174.765 176.094 -0.670 0.000 1.192 49 V CA 0.101 61.872 62.300 -0.883 0.000 0.962 49 V CB 1.741 32.749 31.823 -1.359 0.000 1.045 49 V HN 1.968 nan 8.190 nan 0.000 0.428 50 V N 2.907 122.587 119.914 -0.390 0.000 3.130 50 V HA 1.074 5.194 4.120 0.001 0.000 0.310 50 V C 0.271 176.324 176.094 -0.068 0.000 1.158 50 V CA 0.038 62.152 62.300 -0.310 0.000 1.029 50 V CB 1.460 32.897 31.823 -0.642 0.000 1.057 50 V HN 1.278 nan 8.190 nan 0.000 0.436 51 G N 0.347 109.183 108.800 0.059 0.000 2.535 51 G HA2 0.454 4.414 3.960 0.001 0.000 0.303 51 G HA3 0.454 4.414 3.960 0.001 0.000 0.303 51 G C 0.942 175.976 174.900 0.223 0.000 1.237 51 G CA 0.059 45.242 45.100 0.139 0.000 0.986 51 G HN 1.746 nan 8.290 nan 0.000 0.494 52 S N -0.904 114.911 115.700 0.193 0.000 2.547 52 S HA -0.112 4.359 4.470 0.001 0.000 0.235 52 S C 1.297 176.043 174.600 0.242 0.000 0.980 52 S CA 1.465 59.785 58.200 0.201 0.000 0.941 52 S CB -0.101 63.182 63.200 0.140 0.000 0.763 52 S HN 0.662 nan 8.310 nan 0.000 0.532 53 D N -0.104 120.469 120.400 0.289 0.000 2.339 53 D HA 0.018 4.658 4.640 0.001 0.000 0.217 53 D C -0.082 176.522 176.300 0.507 0.000 1.050 53 D CA -0.523 53.664 54.000 0.312 0.000 0.856 53 D CB -0.551 40.410 40.800 0.268 0.000 0.922 53 D HN 0.438 nan 8.370 nan 0.000 0.518 54 F N 2.523 122.695 119.950 0.369 0.000 2.462 54 F HA 0.472 5.000 4.527 0.001 0.000 0.354 54 F C 1.073 177.098 175.800 0.375 0.000 1.192 54 F CA -0.898 57.350 58.000 0.413 0.000 1.173 54 F CB 0.399 39.472 39.000 0.121 0.000 1.402 54 F HN -0.094 nan 8.300 nan 0.000 0.595 55 G N 4.618 113.513 108.800 0.158 0.000 2.699 55 G HA2 0.010 3.971 3.960 0.001 0.000 0.246 55 G HA3 0.010 3.971 3.960 0.001 0.000 0.246 55 G C 0.811 175.669 174.900 -0.070 0.000 1.219 55 G CA -0.515 44.569 45.100 -0.027 0.000 0.866 55 G HN 0.727 nan 8.290 nan 0.000 0.572 56 K N -0.022 120.389 120.400 0.018 0.000 2.152 56 K HA -0.140 4.181 4.320 0.001 0.000 0.206 56 K C 2.435 179.020 176.600 -0.025 0.000 1.048 56 K CA 1.725 58.065 56.287 0.089 0.000 0.933 56 K CB -0.036 32.497 32.500 0.055 0.000 0.721 56 K HN 0.827 nan 8.250 nan 0.000 0.447 57 E N 0.582 120.658 120.200 -0.208 0.000 2.160 57 E HA -0.253 4.098 4.350 0.001 0.000 0.195 57 E C 1.482 177.944 176.600 -0.229 0.000 0.991 57 E CA 1.531 57.788 56.400 -0.239 0.000 0.810 57 E CB -0.468 29.029 29.700 -0.338 0.000 0.742 57 E HN 0.601 nan 8.360 nan 0.000 0.466 58 H N -0.766 118.168 119.070 -0.227 0.000 2.403 58 H HA 0.036 4.592 4.556 0.001 0.000 0.298 58 H C 1.605 176.752 175.328 -0.302 0.000 1.059 58 H CA 1.064 56.874 56.048 -0.397 0.000 1.363 58 H CB -0.071 29.060 29.762 -1.052 0.000 1.410 58 H HN 0.084 nan 8.280 nan 0.000 0.528 59 F N 1.303 121.186 119.950 -0.112 0.000 2.186 59 F HA -0.157 4.371 4.527 0.001 0.000 0.299 59 F C 1.848 177.423 175.800 -0.375 0.000 1.090 59 F CA 1.096 58.968 58.000 -0.212 0.000 1.307 59 F CB -0.101 38.811 39.000 -0.147 0.000 1.019 59 F HN 0.138 nan 8.300 nan 0.000 0.489 60 D N -0.196 120.226 120.400 0.037 0.000 2.144 60 D HA -0.142 4.498 4.640 0.001 0.000 0.199 60 D C 2.289 178.632 176.300 0.073 0.000 0.984 60 D CA 0.788 54.834 54.000 0.077 0.000 0.834 60 D CB -0.507 40.336 40.800 0.073 0.000 0.955 60 D HN 0.168 nan 8.370 nan 0.000 0.465 61 L N 0.512 121.766 121.223 0.052 0.000 2.056 61 L HA -0.065 4.276 4.340 0.001 0.000 0.207 61 L C 2.075 178.988 176.870 0.072 0.000 1.078 61 L CA 1.321 56.209 54.840 0.081 0.000 0.749 61 L CB -0.510 41.616 42.059 0.112 0.000 0.901 61 L HN -0.000 nan 8.230 nan 0.000 0.433 62 L N -1.439 119.808 121.223 0.039 0.000 2.027 62 L HA -0.219 4.121 4.340 0.001 0.000 0.206 62 L C 2.480 179.443 176.870 0.155 0.000 1.074 62 L CA 1.459 56.340 54.840 0.068 0.000 0.745 62 L CB -0.843 41.247 42.059 0.052 0.000 0.898 62 L HN 0.384 nan 8.230 nan 0.000 0.433 63 H N -0.513 118.638 119.070 0.136 0.000 2.456 63 H HA -0.106 4.451 4.556 0.001 0.000 0.296 63 H C 2.260 177.620 175.328 0.052 0.000 1.079 63 H CA 0.545 56.652 56.048 0.100 0.000 1.322 63 H CB 0.100 29.930 29.762 0.112 0.000 1.388 63 H HN 0.405 nan 8.280 nan 0.000 0.538 64 A N 0.963 123.881 122.820 0.163 0.000 2.067 64 A HA -0.101 4.219 4.320 0.001 0.000 0.219 64 A C 1.706 179.307 177.584 0.028 0.000 1.158 64 A CA 1.056 53.142 52.037 0.082 0.000 0.661 64 A CB 0.085 19.125 19.000 0.068 0.000 0.801 64 A HN 0.135 nan 8.150 nan 0.000 0.452 65 K N -0.199 120.221 120.400 0.033 0.000 2.437 65 K HA 0.110 4.431 4.320 0.001 0.000 0.205 65 K C -0.316 176.270 176.600 -0.023 0.000 1.026 65 K CA -0.100 56.166 56.287 -0.036 0.000 1.153 65 K CB -0.027 32.453 32.500 -0.033 0.000 0.863 65 K HN 0.443 nan 8.250 nan 0.000 0.502 66 N N 0.574 119.287 118.700 0.021 0.000 2.741 66 N HA -0.184 4.557 4.740 0.001 0.000 0.251 66 N C -0.507 175.034 175.510 0.051 0.000 1.112 66 N CA 0.575 53.636 53.050 0.018 0.000 0.750 66 N CB -1.794 36.675 38.487 -0.030 0.000 1.119 66 N HN 0.334 nan 8.380 nan 0.000 0.561 67 I N 0.434 121.069 120.570 0.108 0.000 2.496 67 I HA 0.046 4.217 4.170 0.001 0.000 0.285 67 I C 0.736 176.977 176.117 0.207 0.000 1.080 67 I CA -0.294 61.086 61.300 0.133 0.000 1.404 67 I CB 0.583 38.666 38.000 0.138 0.000 1.403 67 I HN 0.020 nan 8.210 nan 0.000 0.539 68 D N 5.249 125.746 120.400 0.161 0.000 2.325 68 D HA 0.061 4.701 4.640 0.001 0.000 0.251 68 D C 0.772 177.252 176.300 0.300 0.000 1.196 68 D CA -0.183 53.940 54.000 0.205 0.000 0.866 68 D CB 1.127 42.047 40.800 0.200 0.000 1.101 68 D HN 0.649 nan 8.370 nan 0.000 0.476 69 T N 0.846 115.621 114.554 0.369 0.000 3.176 69 T HA 0.185 4.536 4.350 0.001 0.000 0.263 69 T C 1.451 176.363 174.700 0.352 0.000 1.021 69 T CA -0.366 61.981 62.100 0.412 0.000 0.905 69 T CB 0.017 69.235 68.868 0.583 0.000 1.057 69 T HN 0.292 nan 8.240 nan 0.000 0.558 70 R N 0.847 121.538 120.500 0.319 0.000 2.200 70 R HA 0.032 4.373 4.340 0.001 0.000 0.234 70 R C 2.443 178.871 176.300 0.212 0.000 1.127 70 R CA 1.253 57.488 56.100 0.226 0.000 0.989 70 R CB -0.434 29.978 30.300 0.187 0.000 0.869 70 R HN 0.526 nan 8.270 nan 0.000 0.459 71 G N 0.365 109.361 108.800 0.327 0.000 2.920 71 G HA2 0.054 4.015 3.960 0.001 0.000 0.208 71 G HA3 0.054 4.015 3.960 0.001 0.000 0.208 71 G C 0.510 175.558 174.900 0.247 0.000 1.159 71 G CA -0.211 45.060 45.100 0.285 0.000 0.784 71 G HN 0.087 nan 8.290 nan 0.000 0.535 72 I N 1.107 121.820 120.570 0.237 0.000 2.342 72 I HA 0.187 4.358 4.170 0.001 0.000 0.291 72 I C 0.013 176.220 176.117 0.150 0.000 1.010 72 I CA -0.371 61.033 61.300 0.174 0.000 1.308 72 I CB 1.395 39.536 38.000 0.234 0.000 1.400 72 I HN 0.073 nan 8.210 nan 0.000 0.488 73 Q N 4.717 124.568 119.800 0.085 0.000 2.230 73 Q HA 0.530 4.871 4.340 0.001 0.000 0.248 73 Q C -1.053 174.976 176.000 0.047 0.000 0.915 73 Q CA -0.699 55.157 55.803 0.087 0.000 0.900 73 Q CB 2.670 31.488 28.738 0.135 0.000 1.229 73 Q HN 0.407 nan 8.270 nan 0.000 0.439 74 V N 3.586 123.549 119.914 0.082 0.000 2.376 74 V HA 0.252 4.373 4.120 0.001 0.000 0.287 74 V C -0.565 175.574 176.094 0.075 0.000 1.015 74 V CA -0.738 61.621 62.300 0.099 0.000 0.834 74 V CB 1.344 33.263 31.823 0.160 0.000 1.001 74 V HN 0.645 nan 8.190 nan 0.000 0.428 75 I N 4.659 125.262 120.570 0.056 0.000 2.322 75 I HA 0.274 4.445 4.170 0.001 0.000 0.292 75 I C 1.531 177.694 176.117 0.075 0.000 1.060 75 I CA -0.062 61.271 61.300 0.056 0.000 1.309 75 I CB 0.999 39.022 38.000 0.039 0.000 1.415 75 I HN 0.626 nan 8.210 nan 0.000 0.492 76 E N 4.078 124.320 120.200 0.071 0.000 2.160 76 E HA -0.196 4.155 4.350 0.001 0.000 0.195 76 E C 0.751 177.394 176.600 0.072 0.000 0.991 76 E CA 1.330 57.774 56.400 0.074 0.000 0.810 76 E CB 0.089 29.825 29.700 0.060 0.000 0.742 76 E HN 0.703 nan 8.360 nan 0.000 0.466 77 D N -0.646 119.792 120.400 0.063 0.000 2.501 77 D HA 0.183 4.824 4.640 0.001 0.000 0.226 77 D C 0.617 176.956 176.300 0.064 0.000 1.198 77 D CA -0.235 53.801 54.000 0.060 0.000 0.830 77 D CB -0.066 40.763 40.800 0.048 0.000 1.014 77 D HN -0.000 nan 8.370 nan 0.000 0.496 78 G N -0.404 108.440 108.800 0.073 0.000 2.537 78 G HA2 0.569 4.529 3.960 0.001 0.000 0.323 78 G HA3 0.569 4.529 3.960 0.001 0.000 0.323 78 G C -0.682 174.278 174.900 0.100 0.000 1.207 78 G CA -0.927 44.218 45.100 0.075 0.000 0.976 78 G HN -0.019 nan 8.290 nan 0.000 0.487 79 K N 0.170 120.633 120.400 0.105 0.000 2.203 79 K HA 0.453 4.774 4.320 0.001 0.000 0.251 79 K C -0.304 176.395 176.600 0.164 0.000 0.944 79 K CA -0.516 55.858 56.287 0.145 0.000 0.829 79 K CB 1.933 34.511 32.500 0.129 0.000 1.125 79 K HN 0.438 nan 8.250 nan 0.000 0.430 80 T N 2.010 116.708 114.554 0.240 0.000 2.926 80 T HA 0.033 4.384 4.350 0.001 0.000 0.307 80 T C 0.166 175.034 174.700 0.280 0.000 1.059 80 T CA -0.240 61.993 62.100 0.221 0.000 1.122 80 T CB 0.094 69.099 68.868 0.228 0.000 0.972 80 T HN 0.354 nan 8.240 nan 0.000 0.545 81 F N 2.951 122.977 119.950 0.127 0.000 2.635 81 F HA 0.106 4.633 4.527 0.001 0.000 0.379 81 F C 0.923 176.803 175.800 0.132 0.000 1.094 81 F CA 0.282 58.368 58.000 0.144 0.000 1.300 81 F CB 0.388 39.465 39.000 0.129 0.000 1.035 81 F HN 0.386 nan 8.300 nan 0.000 0.581 82 R N 4.571 125.146 120.500 0.125 0.000 2.744 82 R HA 0.374 4.715 4.340 0.001 0.000 0.279 82 R C -1.988 174.470 176.300 0.265 0.000 0.977 82 R CA -0.930 55.333 56.100 0.270 0.000 0.906 82 R CB 2.156 32.553 30.300 0.162 0.000 1.197 82 R HN 0.806 nan 8.270 nan 0.000 0.463 83 W N 1.095 122.492 121.300 0.162 0.000 3.127 83 W HA 0.652 5.313 4.660 0.001 0.000 0.330 83 W C -1.882 174.678 176.519 0.068 0.000 1.187 83 W CA -0.400 57.010 57.345 0.107 0.000 1.198 83 W CB 1.906 31.487 29.460 0.202 0.000 1.408 83 W HN 0.654 nan 8.180 nan 0.000 0.529 84 A N 3.053 125.373 122.820 -0.834 0.000 2.359 84 A HA 0.871 5.192 4.320 0.001 0.000 0.303 84 A C -0.711 175.984 177.584 -1.482 0.000 1.066 84 A CA -0.290 51.230 52.037 -0.862 0.000 0.730 84 A CB 1.070 19.814 19.000 -0.428 0.000 1.211 84 A HN 1.221 nan 8.150 nan 0.000 0.439 85 G N 0.748 108.721 108.800 -1.379 0.000 2.612 85 G HA2 0.640 4.601 3.960 0.001 0.000 0.298 85 G HA3 0.640 4.601 3.960 0.001 0.000 0.298 85 G C -1.008 173.522 174.900 -0.618 0.000 1.336 85 G CA -0.694 43.715 45.100 -1.151 0.000 0.953 85 G HN 0.829 nan 8.290 nan 0.000 0.482 86 R N 1.045 121.208 120.500 -0.561 0.000 2.502 86 R HA 0.527 4.868 4.340 0.001 0.000 0.300 86 R C -1.428 174.442 176.300 -0.716 0.000 0.984 86 R CA -0.637 55.169 56.100 -0.489 0.000 0.882 86 R CB 1.206 31.291 30.300 -0.359 0.000 1.180 86 R HN 0.516 nan 8.270 nan 0.000 0.444 87 Y N 1.480 121.551 120.300 -0.381 0.000 2.458 87 Y HA 0.383 4.933 4.550 0.001 0.000 0.322 87 Y C 0.448 175.923 175.900 -0.709 0.000 1.259 87 Y CA -0.113 57.746 58.100 -0.401 0.000 1.302 87 Y CB 1.259 39.615 38.460 -0.174 0.000 1.314 87 Y HN 0.658 nan 8.280 nan 0.000 0.509 88 H N -2.359 116.744 119.070 0.055 0.000 3.196 88 H HA 0.260 4.817 4.556 0.001 0.000 0.303 88 H C -0.268 174.982 175.328 -0.131 0.000 1.605 88 H CA -0.753 55.236 56.048 -0.099 0.000 1.351 88 H CB 0.309 30.077 29.762 0.009 0.000 1.860 88 H HN 0.586 nan 8.280 nan 0.000 0.697 89 Y N 0.754 121.163 120.300 0.183 0.000 2.483 89 Y HA -0.136 4.414 4.550 0.001 0.000 0.291 89 Y C 0.967 176.970 175.900 0.172 0.000 1.143 89 Y CA 0.932 59.122 58.100 0.151 0.000 1.289 89 Y CB -0.314 38.210 38.460 0.106 0.000 0.983 89 Y HN 0.560 nan 8.280 nan 0.000 0.556 93 T N 0.113 114.820 114.554 0.255 0.000 2.802 93 T HA 0.583 4.934 4.350 0.001 0.000 0.305 93 T C 0.333 175.167 174.700 0.223 0.000 1.053 93 T CA -0.232 61.999 62.100 0.218 0.000 1.058 93 T CB 0.987 69.957 68.868 0.171 0.000 0.988 93 T HN 0.659 nan 8.240 nan 0.000 0.539 94 R N -0.288 120.265 120.500 0.089 0.000 2.716 94 R HA 0.506 4.847 4.340 0.001 0.000 0.271 94 R C -2.040 174.246 176.300 -0.023 0.000 1.028 94 R CA -1.034 54.987 56.100 -0.131 0.000 0.883 94 R CB 1.103 31.055 30.300 -0.580 0.000 1.250 94 R HN 0.513 nan 8.270 nan 0.000 0.465 95 D N 1.180 121.530 120.400 -0.083 0.000 2.192 95 D HA 0.258 4.899 4.640 0.001 0.000 0.246 95 D C -0.680 175.571 176.300 -0.082 0.000 1.042 95 D CA -0.291 53.695 54.000 -0.024 0.000 0.847 95 D CB 2.291 43.091 40.800 -0.001 0.000 1.186 95 D HN 0.370 nan 8.370 nan 0.000 0.461 96 T N 2.474 117.039 114.554 0.019 0.000 2.729 96 T HA 0.193 4.544 4.350 0.001 0.000 0.296 96 T C 1.706 176.355 174.700 -0.086 0.000 0.928 96 T CA -0.290 61.830 62.100 0.032 0.000 1.045 96 T CB 0.539 69.575 68.868 0.279 0.000 0.902 96 T HN 0.174 nan 8.240 nan 0.000 0.500 97 L N 2.126 123.205 121.223 -0.241 0.000 2.307 97 L HA 0.295 4.636 4.340 0.001 0.000 0.211 97 L C 0.665 177.451 176.870 -0.141 0.000 1.099 97 L CA 0.504 55.235 54.840 -0.182 0.000 0.816 97 L CB 0.183 42.105 42.059 -0.229 0.000 0.952 97 L HN 0.557 nan 8.230 nan 0.000 0.455 98 D N -1.717 118.575 120.400 -0.180 0.000 2.706 98 D HA 0.293 4.933 4.640 0.001 0.000 0.225 98 D C -1.291 174.986 176.300 -0.039 0.000 1.241 98 D CA -0.172 53.772 54.000 -0.095 0.000 0.784 98 D CB 1.947 42.685 40.800 -0.104 0.000 1.521 98 D HN -0.270 nan 8.370 nan 0.000 0.461 99 T N 2.487 117.030 114.554 -0.017 0.000 3.011 99 T HA 0.451 4.802 4.350 0.001 0.000 0.303 99 T C -1.002 173.580 174.700 -0.196 0.000 0.997 99 T CA -0.662 61.385 62.100 -0.088 0.000 1.007 99 T CB 1.460 70.212 68.868 -0.193 0.000 1.017 99 T HN 0.266 nan 8.240 nan 0.000 0.443 100 Q N 2.947 122.532 119.800 -0.358 0.000 2.454 100 Q HA 0.388 4.729 4.340 0.001 0.000 0.255 100 Q C 0.941 176.585 176.000 -0.594 0.000 1.034 100 Q CA -0.411 55.205 55.803 -0.311 0.000 0.736 100 Q CB 1.447 30.090 28.738 -0.159 0.000 1.210 100 Q HN 0.615 nan 8.270 nan 0.000 0.500 101 L N 0.965 121.928 121.223 -0.434 0.000 2.079 101 L HA -0.243 4.097 4.340 0.001 0.000 0.210 101 L C 0.772 177.633 176.870 -0.014 0.000 1.081 101 L CA 0.689 55.350 54.840 -0.299 0.000 0.752 101 L CB -0.557 41.563 42.059 0.101 0.000 0.896 101 L HN 0.710 nan 8.230 nan 0.000 0.433 102 N N -0.676 118.023 118.700 -0.001 0.000 1.194 102 N HA -0.294 4.446 4.740 0.001 0.000 0.131 102 N C 1.244 176.829 175.510 0.124 0.000 0.688 102 N CA 2.316 55.407 53.050 0.070 0.000 0.927 102 N CB -1.064 37.468 38.487 0.075 0.000 1.224 102 N HN 0.179 nan 8.380 nan 0.000 0.529 103 V N -2.379 117.600 119.914 0.107 0.000 2.688 103 V HA -0.116 4.005 4.120 0.001 0.000 0.256 103 V C 2.044 178.142 176.094 0.007 0.000 1.084 103 V CA 2.296 64.612 62.300 0.027 0.000 1.103 103 V CB -0.880 30.890 31.823 -0.089 0.000 0.688 103 V HN 0.436 nan 8.190 nan 0.000 0.480 104 F N 1.033 121.052 119.950 0.114 0.000 2.748 104 F HA 0.388 4.916 4.527 0.001 0.000 0.299 104 F C 2.401 178.350 175.800 0.250 0.000 1.154 104 F CA 0.581 58.689 58.000 0.179 0.000 1.446 104 F CB -0.465 38.703 39.000 0.281 0.000 1.112 104 F HN 0.206 nan 8.300 nan 0.000 0.584 105 A N 0.110 123.128 122.820 0.330 0.000 1.828 105 A HA -0.166 4.155 4.320 0.001 0.000 0.215 105 A C 1.481 179.203 177.584 0.231 0.000 1.203 105 A CA 1.451 53.646 52.037 0.263 0.000 0.614 105 A CB -0.587 18.521 19.000 0.180 0.000 0.844 105 A HN 0.248 nan 8.150 nan 0.000 0.445 106 E N -0.870 119.441 120.200 0.185 0.000 2.338 106 E HA 0.275 4.626 4.350 0.001 0.000 0.231 106 E C -0.743 175.960 176.600 0.172 0.000 1.231 106 E CA -0.410 56.077 56.400 0.146 0.000 1.490 106 E CB -0.166 29.594 29.700 0.100 0.000 1.360 106 E HN 0.414 nan 8.360 nan 0.000 0.435 107 F N 2.068 122.039 119.950 0.036 0.000 2.444 107 F HA 0.156 4.683 4.527 0.001 0.000 0.360 107 F C 0.151 175.956 175.800 0.009 0.000 1.106 107 F CA -1.229 56.759 58.000 -0.021 0.000 1.170 107 F CB 0.522 39.459 39.000 -0.104 0.000 1.113 107 F HN -0.077 nan 8.300 nan 0.000 0.521 108 D N 8.954 129.062 120.400 -0.488 0.000 2.396 108 D HA 0.231 4.872 4.640 0.001 0.000 0.225 108 D C -2.684 173.062 176.300 -0.922 0.000 1.121 108 D CA -1.697 52.004 54.000 -0.498 0.000 0.853 108 D CB 1.270 41.929 40.800 -0.235 0.000 1.043 108 D HN 0.259 nan 8.370 nan 0.000 0.500 109 P HA 0.096 nan 4.420 nan 0.000 0.271 109 P C -0.964 176.191 177.300 -0.241 0.000 1.226 109 P CA 0.069 62.713 63.100 -0.759 0.000 0.765 109 P CB 0.402 31.904 31.700 -0.330 0.000 0.835 110 H N 2.898 121.841 119.070 -0.212 0.000 2.589 110 H HA 0.429 4.986 4.556 0.001 0.000 0.335 110 H C -1.195 174.101 175.328 -0.054 0.000 1.019 110 H CA -0.785 55.193 56.048 -0.118 0.000 1.213 110 H CB 0.833 30.530 29.762 -0.108 0.000 1.472 110 H HN -0.000 nan 8.280 nan 0.000 0.508 111 V N 9.043 128.651 119.914 -0.509 0.000 2.364 111 V HA 0.266 4.387 4.120 0.001 0.000 0.272 111 V C -1.876 173.744 176.094 -0.790 0.000 1.036 111 V CA -1.560 60.503 62.300 -0.396 0.000 0.880 111 V CB 0.895 32.630 31.823 -0.147 0.000 0.991 111 V HN 0.802 nan 8.190 nan 0.000 0.460 112 P HA -0.020 nan 4.420 nan 0.000 0.268 112 P C 0.523 177.344 177.300 -0.798 0.000 1.208 112 P CA 0.012 62.515 63.100 -0.994 0.000 0.777 112 P CB 0.943 31.718 31.700 -1.540 0.000 0.875 113 Q N 3.644 123.113 119.800 -0.552 0.000 2.082 113 Q HA -0.253 4.088 4.340 0.001 0.000 0.211 113 Q C 1.662 177.543 176.000 -0.199 0.000 1.002 113 Q CA 2.426 58.073 55.803 -0.260 0.000 0.868 113 Q CB -1.748 26.936 28.738 -0.091 0.000 0.931 113 Q HN 0.649 nan 8.270 nan 0.000 0.414 114 Y N -2.718 117.539 120.300 -0.071 0.000 2.688 114 Y HA 0.051 4.601 4.550 0.001 0.000 0.311 114 Y C 0.675 176.677 175.900 0.169 0.000 1.185 114 Y CA 0.192 58.293 58.100 0.002 0.000 1.336 114 Y CB -0.438 38.005 38.460 -0.029 0.000 1.015 114 Y HN 0.093 nan 8.280 nan 0.000 0.522 115 Y N -0.287 119.954 120.300 -0.097 0.000 2.444 115 Y HA 0.252 4.803 4.550 0.001 0.000 0.252 115 Y C 1.952 177.825 175.900 -0.045 0.000 1.091 115 Y CA -0.870 57.210 58.100 -0.033 0.000 1.276 115 Y CB -0.185 38.220 38.460 -0.092 0.000 1.170 115 Y HN 0.061 nan 8.280 nan 0.000 0.517 116 R N 1.545 122.091 120.500 0.076 0.000 2.133 116 R HA -0.155 4.185 4.340 0.001 0.000 0.247 116 R C 1.049 177.369 176.300 0.032 0.000 1.151 116 R CA 1.846 57.960 56.100 0.023 0.000 0.971 116 R CB -0.584 29.709 30.300 -0.012 0.000 0.866 116 R HN 0.376 nan 8.270 nan 0.000 0.447 117 D N -1.082 119.350 120.400 0.054 0.000 2.325 117 D HA 0.026 4.667 4.640 0.001 0.000 0.234 117 D C -0.476 175.846 176.300 0.036 0.000 1.122 117 D CA -0.051 53.972 54.000 0.039 0.000 0.850 117 D CB -0.173 40.655 40.800 0.047 0.000 0.921 117 D HN -0.178 nan 8.370 nan 0.000 0.513 118 S N 0.745 116.467 115.700 0.037 0.000 2.537 118 S HA 0.043 4.514 4.470 0.001 0.000 0.286 118 S C 1.232 175.834 174.600 0.003 0.000 1.299 118 S CA -0.394 57.821 58.200 0.026 0.000 1.067 118 S CB 1.493 64.695 63.200 0.004 0.000 0.864 118 S HN 0.114 nan 8.310 nan 0.000 0.494 119 K N 1.661 122.075 120.400 0.023 0.000 2.202 119 K HA 0.193 4.514 4.320 0.001 0.000 0.201 119 K C -0.111 176.340 176.600 -0.247 0.000 1.051 119 K CA 0.857 57.094 56.287 -0.083 0.000 0.977 119 K CB 0.044 32.530 32.500 -0.023 0.000 0.792 119 K HN 0.526 nan 8.250 nan 0.000 0.469 120 F N 0.918 120.849 119.950 -0.032 0.000 2.426 120 F HA 0.274 4.801 4.527 0.001 0.000 0.348 120 F C -0.112 175.675 175.800 -0.021 0.000 1.124 120 F CA -0.939 57.044 58.000 -0.028 0.000 1.008 120 F CB 1.589 40.562 39.000 -0.046 0.000 1.139 120 F HN -0.423 nan 8.300 nan 0.000 0.452 121 V N 3.157 123.128 119.914 0.096 0.000 2.448 121 V HA 0.299 4.420 4.120 0.001 0.000 0.295 121 V C -0.785 175.364 176.094 0.092 0.000 1.025 121 V CA -0.861 61.478 62.300 0.066 0.000 0.859 121 V CB 1.808 33.643 31.823 0.020 0.000 0.988 121 V HN 0.879 nan 8.190 nan 0.000 0.431 122 C N 7.133 126.483 119.300 0.084 0.000 2.294 122 C HA 0.526 4.987 4.460 0.001 0.000 0.319 122 C C 0.278 175.309 174.990 0.068 0.000 1.164 122 C CA -0.668 58.407 59.018 0.095 0.000 1.497 122 C CB -0.836 26.965 27.740 0.101 0.000 2.061 122 C HN 0.858 nan 8.230 nan 0.000 0.438 123 L N 6.840 128.102 121.223 0.066 0.000 2.395 123 L HA 0.293 4.634 4.340 0.001 0.000 0.268 123 L C 1.432 178.329 176.870 0.045 0.000 1.223 123 L CA 0.057 54.922 54.840 0.042 0.000 1.093 123 L CB -0.388 41.688 42.059 0.029 0.000 1.349 123 L HN 0.895 nan 8.230 nan 0.000 0.427 124 G N 1.217 110.036 108.800 0.032 0.000 2.636 124 G HA2 -0.080 3.881 3.960 0.001 0.000 0.246 124 G HA3 -0.080 3.881 3.960 0.001 0.000 0.246 124 G C 0.235 175.126 174.900 -0.016 0.000 1.216 124 G CA -0.511 44.601 45.100 0.019 0.000 0.854 124 G HN 0.646 nan 8.290 nan 0.000 0.572 125 N N -0.577 118.120 118.700 -0.006 0.000 2.315 125 N HA 0.146 4.887 4.740 0.001 0.000 0.270 125 N C -0.488 174.985 175.510 -0.060 0.000 1.329 125 N CA 0.525 53.586 53.050 0.018 0.000 0.860 125 N CB 0.001 38.511 38.487 0.038 0.000 1.095 125 N HN 0.462 nan 8.380 nan 0.000 0.487 126 I N 1.415 121.901 120.570 -0.141 0.000 2.909 126 I HA 0.136 4.307 4.170 0.001 0.000 0.306 126 I C -1.368 174.156 176.117 -0.989 0.000 1.623 126 I CA -0.816 60.301 61.300 -0.305 0.000 0.936 126 I CB 1.422 39.260 38.000 -0.269 0.000 1.350 126 I HN 0.492 nan 8.210 nan 0.000 0.590 127 D N 5.620 125.295 120.400 -1.209 0.000 2.581 127 D HA 0.048 4.689 4.640 0.001 0.000 0.238 127 D C -1.621 174.229 176.300 -0.750 0.000 1.145 127 D CA -0.728 52.335 54.000 -1.561 0.000 0.866 127 D CB 1.291 41.704 40.800 -0.645 0.000 1.151 127 D HN 0.315 nan 8.370 nan 0.000 0.500 128 P HA -0.194 nan 4.420 nan 0.000 0.217 128 P C 0.962 178.159 177.300 -0.172 0.000 1.148 128 P CA 1.197 64.127 63.100 -0.283 0.000 0.828 128 P CB 0.339 31.943 31.700 -0.159 0.000 0.783 129 E N -0.737 119.374 120.200 -0.148 0.000 2.110 129 E HA -0.148 4.202 4.350 0.001 0.000 0.193 129 E C 2.047 178.608 176.600 -0.065 0.000 0.988 129 E CA 0.858 57.213 56.400 -0.074 0.000 0.804 129 E CB -0.427 29.252 29.700 -0.034 0.000 0.745 129 E HN 0.170 nan 8.360 nan 0.000 0.458 130 L N 0.979 122.157 121.223 -0.075 0.000 2.072 130 L HA -0.174 4.166 4.340 0.001 0.000 0.205 130 L C 2.270 179.127 176.870 -0.022 0.000 1.079 130 L CA 1.560 56.392 54.840 -0.014 0.000 0.752 130 L CB -0.492 41.617 42.059 0.084 0.000 0.906 130 L HN 0.071 nan 8.230 nan 0.000 0.436 131 Q N -1.103 118.656 119.800 -0.068 0.000 2.096 131 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 131 Q C 2.222 178.198 176.000 -0.040 0.000 0.982 131 Q CA 1.410 57.183 55.803 -0.051 0.000 0.850 131 Q CB -0.396 28.291 28.738 -0.085 0.000 0.901 131 Q HN 0.310 nan 8.270 nan 0.000 0.422 132 L N 1.272 122.463 121.223 -0.053 0.000 2.027 132 L HA -0.163 4.178 4.340 0.001 0.000 0.206 132 L C 1.896 178.745 176.870 -0.035 0.000 1.074 132 L CA 1.826 56.640 54.840 -0.044 0.000 0.745 132 L CB -0.275 41.756 42.059 -0.048 0.000 0.898 132 L HN 0.001 nan 8.230 nan 0.000 0.433 133 K N -1.312 119.066 120.400 -0.037 0.000 2.113 133 K HA -0.162 4.159 4.320 0.001 0.000 0.208 133 K C 1.900 178.481 176.600 -0.032 0.000 1.047 133 K CA 1.559 57.823 56.287 -0.039 0.000 0.928 133 K CB -0.284 32.183 32.500 -0.055 0.000 0.716 133 K HN 0.254 nan 8.250 nan 0.000 0.446 134 V N 1.177 121.079 119.914 -0.020 0.000 2.283 134 V HA -0.203 3.918 4.120 0.001 0.000 0.243 134 V C 2.101 178.189 176.094 -0.010 0.000 1.039 134 V CA 1.240 63.536 62.300 -0.006 0.000 1.016 134 V CB -0.364 31.474 31.823 0.025 0.000 0.650 134 V HN 0.235 nan 8.190 nan 0.000 0.449 135 L N 0.575 121.790 121.223 -0.013 0.000 2.081 135 L HA -0.219 4.121 4.340 0.001 0.000 0.212 135 L C 2.030 178.888 176.870 -0.021 0.000 1.080 135 L CA 2.043 56.873 54.840 -0.016 0.000 0.754 135 L CB -0.945 41.101 42.059 -0.021 0.000 0.893 135 L HN 0.331 nan 8.230 nan 0.000 0.433 136 D N -0.741 119.645 120.400 -0.023 0.000 2.309 136 D HA -0.180 4.461 4.640 0.001 0.000 0.212 136 D C 1.811 178.098 176.300 -0.021 0.000 0.968 136 D CA 0.960 54.946 54.000 -0.023 0.000 0.882 136 D CB 0.038 40.824 40.800 -0.024 0.000 0.918 136 D HN 0.612 nan 8.370 nan 0.000 0.503 137 Q N -0.321 119.465 119.800 -0.022 0.000 2.319 137 Q HA 0.105 4.445 4.340 0.001 0.000 0.202 137 Q C 0.062 176.048 176.000 -0.024 0.000 0.896 137 Q CA -0.028 55.759 55.803 -0.026 0.000 0.942 137 Q CB 1.199 29.914 28.738 -0.038 0.000 1.083 137 Q HN 0.152 nan 8.270 nan 0.000 0.510 138 I N 1.777 122.335 120.570 -0.019 0.000 2.342 138 I HA 0.032 4.203 4.170 0.001 0.000 0.291 138 I C 0.749 176.854 176.117 -0.019 0.000 1.010 138 I CA -0.118 61.173 61.300 -0.016 0.000 1.308 138 I CB 0.977 38.968 38.000 -0.016 0.000 1.400 138 I HN 0.004 nan 8.210 nan 0.000 0.488 139 D N 3.925 124.316 120.400 -0.016 0.000 2.088 139 D HA -0.180 4.461 4.640 0.001 0.000 0.191 139 D C 0.574 176.859 176.300 -0.024 0.000 0.992 139 D CA 1.959 55.949 54.000 -0.017 0.000 0.831 139 D CB 0.208 41.002 40.800 -0.010 0.000 0.973 139 D HN 0.629 nan 8.370 nan 0.000 0.447 140 D N -0.122 120.260 120.400 -0.030 0.000 2.823 140 D HA 0.163 4.804 4.640 0.001 0.000 0.255 140 D C -2.668 173.593 176.300 -0.066 0.000 1.257 140 D CA -1.348 52.626 54.000 -0.042 0.000 0.803 140 D CB 0.963 41.742 40.800 -0.035 0.000 1.384 140 D HN -0.112 nan 8.370 nan 0.000 0.541 141 P HA 0.128 nan 4.420 nan 0.000 0.271 141 P C 0.354 177.544 177.300 -0.183 0.000 1.216 141 P CA -0.336 62.687 63.100 -0.128 0.000 0.776 141 P CB 2.060 33.700 31.700 -0.101 0.000 0.881 142 K N 1.419 121.629 120.400 -0.317 0.000 2.262 142 K HA 0.085 4.405 4.320 0.001 0.000 0.200 142 K C 0.107 176.471 176.600 -0.393 0.000 1.049 142 K CA 0.365 56.431 56.287 -0.370 0.000 0.979 142 K CB 0.100 32.295 32.500 -0.509 0.000 0.773 142 K HN 0.364 nan 8.250 nan 0.000 0.474 143 L N 0.577 121.515 121.223 -0.475 0.000 2.526 143 L HA 0.334 4.675 4.340 0.001 0.000 0.263 143 L C -1.922 174.884 176.870 -0.106 0.000 0.943 143 L CA -0.618 54.068 54.840 -0.255 0.000 0.859 143 L CB 2.341 44.256 42.059 -0.239 0.000 1.313 143 L HN -0.270 nan 8.230 nan 0.000 0.406 144 V N 5.448 125.357 119.914 -0.008 0.000 2.378 144 V HA 0.651 4.772 4.120 0.001 0.000 0.288 144 V C -0.357 175.798 176.094 0.102 0.000 1.016 144 V CA -0.593 61.728 62.300 0.036 0.000 0.840 144 V CB 1.731 33.559 31.823 0.009 0.000 0.994 144 V HN 0.532 nan 8.190 nan 0.000 0.431 145 V N 3.741 123.740 119.914 0.142 0.000 2.769 145 V HA 0.733 4.854 4.120 0.001 0.000 0.312 145 V C -0.159 176.026 176.094 0.153 0.000 1.058 145 V CA -0.502 61.907 62.300 0.183 0.000 0.952 145 V CB 1.929 33.902 31.823 0.250 0.000 1.019 145 V HN 1.056 nan 8.190 nan 0.000 0.445 146 C N 3.403 122.817 119.300 0.190 0.000 3.171 146 C HA 0.836 5.297 4.460 0.001 0.000 0.336 146 C C -2.042 173.129 174.990 0.303 0.000 1.198 146 C CA -0.365 58.775 59.018 0.202 0.000 1.319 146 C CB 1.218 29.050 27.740 0.153 0.000 1.682 146 C HN 1.116 nan 8.230 nan 0.000 0.497 147 D N 2.164 122.702 120.400 0.229 0.000 2.552 147 D HA 0.759 5.399 4.640 0.001 0.000 0.239 147 D C -0.617 175.826 176.300 0.238 0.000 1.139 147 D CA -0.195 53.930 54.000 0.209 0.000 0.914 147 D CB 1.839 42.678 40.800 0.064 0.000 1.461 147 D HN 0.719 nan 8.370 nan 0.000 0.462 151 F N 1.137 120.947 119.950 -0.233 0.000 2.091 151 F HA -0.008 4.520 4.527 0.001 0.000 0.299 151 F C 1.394 176.922 175.800 -0.454 0.000 1.103 151 F CA 2.106 59.832 58.000 -0.457 0.000 1.228 151 F CB -0.135 38.377 39.000 -0.814 0.000 0.984 151 F HN 0.192 nan 8.300 nan 0.000 0.477 152 W N -0.414 121.021 121.300 0.225 0.000 2.576 152 W HA 0.089 4.750 4.660 0.001 0.000 0.275 152 W C 2.270 178.818 176.519 0.049 0.000 1.241 152 W CA 0.261 57.680 57.345 0.123 0.000 1.328 152 W CB -0.449 29.109 29.460 0.164 0.000 1.092 152 W HN -0.095 nan 8.180 nan 0.000 0.586 153 I N 0.828 121.539 120.570 0.236 0.000 2.226 153 I HA -0.276 3.895 4.170 0.001 0.000 0.245 153 I C 2.039 178.200 176.117 0.072 0.000 1.100 153 I CA 1.612 63.002 61.300 0.150 0.000 1.374 153 I CB -0.323 37.753 38.000 0.127 0.000 1.057 153 I HN 0.069 nan 8.210 nan 0.000 0.413 154 E N 0.166 120.373 120.200 0.011 0.000 2.140 154 E HA -0.032 4.319 4.350 0.001 0.000 0.191 154 E C 2.294 178.854 176.600 -0.068 0.000 0.973 154 E CA 0.831 57.208 56.400 -0.038 0.000 0.829 154 E CB -0.184 29.469 29.700 -0.077 0.000 0.781 154 E HN 0.531 nan 8.360 nan 0.000 0.466 155 G N 1.593 110.319 108.800 -0.123 0.000 2.404 155 G HA2 -0.155 3.805 3.960 0.001 0.000 0.214 155 G HA3 -0.155 3.805 3.960 0.001 0.000 0.214 155 G C 0.993 175.910 174.900 0.027 0.000 1.189 155 G CA 0.324 45.346 45.100 -0.131 0.000 0.789 155 G HN 0.004 nan 8.290 nan 0.000 0.533 156 K N 0.948 121.432 120.400 0.140 0.000 3.163 156 K HA 0.195 4.516 4.320 0.001 0.000 0.186 156 K C -1.857 174.808 176.600 0.108 0.000 1.111 156 K CA -1.387 54.983 56.287 0.139 0.000 0.918 156 K CB 2.382 35.003 32.500 0.201 0.000 1.059 156 K HN 0.139 nan 8.250 nan 0.000 0.558 157 P HA -0.222 nan 4.420 nan 0.000 0.216 157 P C 0.733 178.051 177.300 0.029 0.000 1.153 157 P CA 1.427 64.559 63.100 0.053 0.000 0.858 157 P CB 0.433 32.154 31.700 0.035 0.000 0.789 158 E N 0.497 120.711 120.200 0.023 0.000 2.077 158 E HA -0.175 4.176 4.350 0.001 0.000 0.193 158 E C 2.029 178.629 176.600 0.000 0.000 0.989 158 E CA 1.275 57.680 56.400 0.008 0.000 0.800 158 E CB -0.612 29.093 29.700 0.009 0.000 0.746 158 E HN 0.392 nan 8.360 nan 0.000 0.452 159 E N 0.865 121.072 120.200 0.011 0.000 2.106 159 E HA -0.127 4.224 4.350 0.001 0.000 0.192 159 E C 2.005 178.591 176.600 -0.025 0.000 0.984 159 E CA 0.343 56.740 56.400 -0.005 0.000 0.806 159 E CB -0.270 29.433 29.700 0.005 0.000 0.750 159 E HN 0.065 nan 8.360 nan 0.000 0.458 160 L N 1.414 122.634 121.223 -0.006 0.000 2.017 160 L HA -0.182 4.159 4.340 0.001 0.000 0.208 160 L C 1.565 178.386 176.870 -0.081 0.000 1.073 160 L CA 1.914 56.736 54.840 -0.031 0.000 0.745 160 L CB -0.221 41.857 42.059 0.031 0.000 0.894 160 L HN -0.069 nan 8.230 nan 0.000 0.432 161 K N -0.540 119.824 120.400 -0.059 0.000 2.211 161 K HA -0.185 4.135 4.320 0.001 0.000 0.204 161 K C 2.033 178.584 176.600 -0.081 0.000 1.047 161 K CA 1.459 57.700 56.287 -0.078 0.000 0.935 161 K CB -0.124 32.349 32.500 -0.045 0.000 0.728 161 K HN 0.390 nan 8.250 nan 0.000 0.452 162 K N 0.405 120.767 120.400 -0.064 0.000 2.097 162 K HA -0.075 4.245 4.320 0.001 0.000 0.205 162 K C 2.046 178.601 176.600 -0.076 0.000 1.050 162 K CA 1.041 57.292 56.287 -0.058 0.000 0.938 162 K CB -0.004 32.470 32.500 -0.044 0.000 0.718 162 K HN -0.062 nan 8.250 nan 0.000 0.442 163 V N 2.101 121.959 119.914 -0.094 0.000 2.307 163 V HA -0.224 3.897 4.120 0.001 0.000 0.245 163 V C 2.220 178.226 176.094 -0.145 0.000 1.045 163 V CA 1.546 63.780 62.300 -0.109 0.000 1.024 163 V CB -0.472 31.279 31.823 -0.120 0.000 0.651 163 V HN 0.277 nan 8.190 nan 0.000 0.449 164 L N 0.402 121.497 121.223 -0.212 0.000 2.127 164 L HA -0.155 4.185 4.340 0.001 0.000 0.211 164 L C 2.574 179.348 176.870 -0.159 0.000 1.089 164 L CA 1.461 56.132 54.840 -0.280 0.000 0.757 164 L CB -0.786 41.047 42.059 -0.377 0.000 0.899 164 L HN 0.384 nan 8.230 nan 0.000 0.434 165 A N -0.081 122.673 122.820 -0.110 0.000 2.216 165 A HA -0.082 4.239 4.320 0.001 0.000 0.214 165 A C 2.009 179.560 177.584 -0.055 0.000 1.160 165 A CA 0.925 52.921 52.037 -0.070 0.000 0.725 165 A CB -0.284 18.683 19.000 -0.054 0.000 0.784 165 A HN 0.410 nan 8.150 nan 0.000 0.472 166 R N -0.669 119.793 120.500 -0.062 0.000 2.565 166 R HA 0.214 4.555 4.340 0.001 0.000 0.347 166 R C -0.294 175.984 176.300 -0.037 0.000 1.010 166 R CA 0.287 56.360 56.100 -0.044 0.000 1.126 166 R CB 0.834 31.108 30.300 -0.042 0.000 1.331 166 R HN 0.386 nan 8.270 nan 0.000 0.552 167 V N -2.615 117.275 119.914 -0.041 0.000 2.732 167 V HA 0.385 4.506 4.120 0.001 0.000 0.310 167 V C 0.276 176.384 176.094 0.023 0.000 1.053 167 V CA -0.700 61.595 62.300 -0.008 0.000 0.957 167 V CB 2.228 34.044 31.823 -0.012 0.000 1.018 167 V HN -0.062 nan 8.190 nan 0.000 0.452 168 D N 1.763 122.194 120.400 0.052 0.000 2.201 168 D HA 0.122 4.763 4.640 0.001 0.000 0.209 168 D C 0.354 176.729 176.300 0.125 0.000 0.961 168 D CA 1.309 55.354 54.000 0.074 0.000 0.861 168 D CB 0.841 41.681 40.800 0.067 0.000 0.997 168 D HN 0.458 nan 8.370 nan 0.000 0.486 169 V N 1.632 121.642 119.914 0.159 0.000 2.577 169 V HA 0.276 4.397 4.120 0.001 0.000 0.303 169 V C -1.053 175.181 176.094 0.233 0.000 1.042 169 V CA -0.935 61.479 62.300 0.189 0.000 0.872 169 V CB 2.328 34.285 31.823 0.224 0.000 0.998 169 V HN -0.084 nan 8.190 nan 0.000 0.423 170 F N 6.153 126.117 119.950 0.023 0.000 2.444 170 F HA 0.719 5.246 4.527 0.001 0.000 0.342 170 F C -0.466 175.330 175.800 -0.006 0.000 1.121 170 F CA -1.638 56.369 58.000 0.011 0.000 0.997 170 F CB 1.261 40.269 39.000 0.012 0.000 1.130 170 F HN 0.343 nan 8.300 nan 0.000 0.454 171 I N 7.612 128.015 120.570 -0.279 0.000 2.389 171 I HA 0.503 4.674 4.170 0.001 0.000 0.288 171 I C -0.820 174.964 176.117 -0.554 0.000 0.999 171 I CA -0.946 60.142 61.300 -0.353 0.000 1.129 171 I CB 1.513 39.447 38.000 -0.109 0.000 1.288 171 I HN 0.475 nan 8.210 nan 0.000 0.444 172 V N 2.506 122.102 119.914 -0.531 0.000 3.130 172 V HA 0.656 4.777 4.120 0.001 0.000 0.310 172 V C -0.747 175.191 176.094 -0.261 0.000 1.158 172 V CA -0.896 61.153 62.300 -0.419 0.000 1.029 172 V CB 1.921 33.457 31.823 -0.479 0.000 1.057 172 V HN 0.811 nan 8.190 nan 0.000 0.436 173 N N 0.653 119.247 118.700 -0.177 0.000 2.448 173 N HA 0.293 5.034 4.740 0.001 0.000 0.274 173 N C 0.662 176.118 175.510 -0.091 0.000 1.239 173 N CA -0.034 52.936 53.050 -0.134 0.000 0.982 173 N CB 0.219 38.651 38.487 -0.091 0.000 1.199 173 N HN 0.827 nan 8.380 nan 0.000 0.576 174 D N -0.900 119.467 120.400 -0.054 0.000 2.219 174 D HA -0.120 4.520 4.640 0.001 0.000 0.205 174 D C 0.879 177.168 176.300 -0.018 0.000 0.970 174 D CA 0.957 54.941 54.000 -0.028 0.000 0.851 174 D CB -0.416 40.381 40.800 -0.004 0.000 0.943 174 D HN 0.426 nan 8.370 nan 0.000 0.488 175 S N 0.893 116.587 115.700 -0.009 0.000 2.355 175 S HA -0.123 4.348 4.470 0.001 0.000 0.222 175 S C 1.850 176.450 174.600 -0.000 0.000 1.031 175 S CA 1.036 59.238 58.200 0.003 0.000 0.993 175 S CB -0.113 63.097 63.200 0.017 0.000 0.859 175 S HN 0.404 nan 8.310 nan 0.000 0.453 176 E N 1.468 121.662 120.200 -0.010 0.000 2.077 176 E HA -0.094 4.256 4.350 0.001 0.000 0.193 176 E C 2.340 178.940 176.600 -0.001 0.000 0.989 176 E CA 0.979 57.380 56.400 0.001 0.000 0.800 176 E CB -0.268 29.423 29.700 -0.015 0.000 0.746 176 E HN 0.490 nan 8.360 nan 0.000 0.452 177 A N 1.810 124.609 122.820 -0.035 0.000 1.883 177 A HA -0.209 4.112 4.320 0.001 0.000 0.217 177 A C 2.115 179.690 177.584 -0.016 0.000 1.186 177 A CA 1.416 53.430 52.037 -0.038 0.000 0.624 177 A CB -0.416 18.542 19.000 -0.071 0.000 0.822 177 A HN 0.077 nan 8.150 nan 0.000 0.444 178 R N -1.209 119.283 120.500 -0.013 0.000 2.092 178 R HA -0.083 4.258 4.340 0.001 0.000 0.231 178 R C 2.111 178.413 176.300 0.003 0.000 1.119 178 R CA 1.313 57.409 56.100 -0.007 0.000 0.970 178 R CB -0.584 29.713 30.300 -0.005 0.000 0.864 178 R HN 0.494 nan 8.270 nan 0.000 0.440 179 L N 1.184 122.413 121.223 0.011 0.000 2.046 179 L HA -0.128 4.212 4.340 0.001 0.000 0.208 179 L C 1.948 178.834 176.870 0.026 0.000 1.077 179 L CA 1.606 56.457 54.840 0.018 0.000 0.747 179 L CB -0.362 41.712 42.059 0.025 0.000 0.896 179 L HN 0.125 nan 8.230 nan 0.000 0.432 180 L N -0.908 120.338 121.223 0.039 0.000 2.093 180 L HA -0.158 4.183 4.340 0.001 0.000 0.208 180 L C 2.561 179.449 176.870 0.030 0.000 1.085 180 L CA 1.442 56.314 54.840 0.053 0.000 0.755 180 L CB -0.412 41.705 42.059 0.097 0.000 0.904 180 L HN 0.547 nan 8.230 nan 0.000 0.435 181 S N -1.431 114.277 115.700 0.014 0.000 2.458 181 S HA 0.096 4.566 4.470 0.001 0.000 0.223 181 S C 1.631 176.230 174.600 -0.002 0.000 1.019 181 S CA 0.484 58.684 58.200 -0.000 0.000 0.937 181 S CB 0.447 63.636 63.200 -0.018 0.000 0.788 181 S HN 0.481 nan 8.310 nan 0.000 0.511 182 G N 0.962 109.762 108.800 0.000 0.000 2.162 182 G HA2 -0.201 3.760 3.960 0.001 0.000 0.260 182 G HA3 -0.201 3.760 3.960 0.001 0.000 0.260 182 G C -0.332 174.566 174.900 -0.004 0.000 0.976 182 G CA 0.356 45.456 45.100 -0.001 0.000 0.655 182 G HN 0.696 nan 8.290 nan 0.000 0.533 183 D N -0.603 119.792 120.400 -0.007 0.000 2.879 183 D HA 0.417 5.058 4.640 0.001 0.000 0.236 183 D C -1.530 174.764 176.300 -0.009 0.000 1.171 183 D CA -1.242 52.753 54.000 -0.008 0.000 0.868 183 D CB 2.377 43.171 40.800 -0.010 0.000 1.598 183 D HN -0.013 nan 8.370 nan 0.000 0.497 184 P HA -0.068 nan 4.420 nan 0.000 0.229 184 P C 0.383 177.681 177.300 -0.003 0.000 1.160 184 P CA 0.126 63.223 63.100 -0.005 0.000 0.777 184 P CB 0.364 32.062 31.700 -0.003 0.000 0.814 185 N N 1.102 119.800 118.700 -0.003 0.000 2.420 185 N HA 0.048 4.789 4.740 0.001 0.000 0.262 185 N C 1.288 176.796 175.510 -0.003 0.000 1.144 185 N CA -0.007 53.044 53.050 0.003 0.000 0.952 185 N CB 0.567 39.057 38.487 0.005 0.000 1.081 185 N HN -0.018 nan 8.380 nan 0.000 0.480 186 L N 3.401 124.633 121.223 0.015 0.000 2.201 186 L HA -0.137 4.204 4.340 0.001 0.000 0.212 186 L C 2.069 178.930 176.870 -0.016 0.000 1.105 186 L CA 0.664 55.510 54.840 0.011 0.000 0.775 186 L CB -0.145 41.965 42.059 0.084 0.000 0.913 186 L HN 0.383 nan 8.230 nan 0.000 0.440 187 V N 0.124 120.073 119.914 0.058 0.000 2.307 187 V HA -0.277 3.843 4.120 0.001 0.000 0.245 187 V C 2.571 178.643 176.094 -0.036 0.000 1.045 187 V CA 1.825 64.174 62.300 0.081 0.000 1.024 187 V CB -0.448 31.453 31.823 0.131 0.000 0.651 187 V HN 0.424 nan 8.190 nan 0.000 0.449 188 K N -0.309 120.077 120.400 -0.024 0.000 2.097 188 K HA -0.182 4.139 4.320 0.001 0.000 0.206 188 K C 2.206 178.760 176.600 -0.077 0.000 1.049 188 K CA 1.873 58.138 56.287 -0.036 0.000 0.933 188 K CB -0.284 32.206 32.500 -0.017 0.000 0.717 188 K HN 0.457 nan 8.250 nan 0.000 0.442 189 T N 0.743 115.240 114.554 -0.095 0.000 2.720 189 T HA -0.170 4.181 4.350 0.001 0.000 0.268 189 T C 1.787 176.370 174.700 -0.195 0.000 1.037 189 T CA 1.433 63.464 62.100 -0.114 0.000 1.144 189 T CB -0.308 68.500 68.868 -0.101 0.000 0.864 189 T HN 0.440 nan 8.240 nan 0.000 0.444 190 A N 1.517 124.111 122.820 -0.377 0.000 1.908 190 A HA -0.139 4.182 4.320 0.001 0.000 0.218 190 A C 2.278 179.688 177.584 -0.289 0.000 1.181 190 A CA 1.960 53.640 52.037 -0.596 0.000 0.627 190 A CB -0.604 17.486 19.000 -1.518 0.000 0.818 190 A HN 0.461 nan 8.150 nan 0.000 0.445 191 R N -0.261 120.131 120.500 -0.181 0.000 2.081 191 R HA -0.075 4.266 4.340 0.001 0.000 0.235 191 R C 1.933 178.202 176.300 -0.052 0.000 1.131 191 R CA 1.732 57.787 56.100 -0.075 0.000 0.960 191 R CB -0.395 29.884 30.300 -0.035 0.000 0.856 191 R HN 0.550 nan 8.270 nan 0.000 0.436 192 I N 0.546 121.082 120.570 -0.056 0.000 2.226 192 I HA -0.285 3.885 4.170 0.001 0.000 0.245 192 I C 2.221 178.327 176.117 -0.019 0.000 1.100 192 I CA 1.265 62.546 61.300 -0.031 0.000 1.374 192 I CB -0.165 37.819 38.000 -0.028 0.000 1.057 192 I HN 0.235 nan 8.210 nan 0.000 0.413 193 I N 0.307 120.863 120.570 -0.023 0.000 2.286 193 I HA -0.225 3.946 4.170 0.001 0.000 0.245 193 I C 2.606 178.742 176.117 0.032 0.000 1.104 193 I CA 1.202 62.520 61.300 0.029 0.000 1.397 193 I CB -0.371 37.668 38.000 0.065 0.000 1.072 193 I HN 0.138 nan 8.210 nan 0.000 0.417 194 R N 0.577 121.081 120.500 0.006 0.000 2.148 194 R HA -0.055 4.286 4.340 0.001 0.000 0.227 194 R C 0.932 177.239 176.300 0.012 0.000 1.103 194 R CA 0.558 56.673 56.100 0.024 0.000 0.983 194 R CB -0.190 30.123 30.300 0.022 0.000 0.874 194 R HN 0.458 nan 8.270 nan 0.000 0.451 198 P HA 0.241 nan 4.420 nan 0.000 0.256 198 P C 0.268 177.615 177.300 0.077 0.000 1.173 198 P CA 0.532 63.665 63.100 0.056 0.000 0.768 198 P CB 1.191 32.963 31.700 0.119 0.000 0.758 199 K N 1.185 121.631 120.400 0.077 0.000 2.217 199 K HA 0.044 4.365 4.320 0.001 0.000 0.202 199 K C 0.339 177.009 176.600 0.116 0.000 1.051 199 K CA 1.156 57.493 56.287 0.083 0.000 0.952 199 K CB 0.118 32.660 32.500 0.069 0.000 0.736 199 K HN 0.405 nan 8.250 nan 0.000 0.453 200 T N 0.451 115.088 114.554 0.138 0.000 2.812 200 T HA 0.506 4.856 4.350 0.001 0.000 0.282 200 T C -1.457 173.351 174.700 0.181 0.000 0.990 200 T CA -0.695 61.507 62.100 0.169 0.000 0.960 200 T CB 1.544 70.521 68.868 0.181 0.000 0.948 200 T HN -0.082 nan 8.240 nan 0.000 0.438 201 L N 4.139 125.485 121.223 0.206 0.000 2.386 201 L HA 0.752 5.093 4.340 0.001 0.000 0.271 201 L C -1.614 175.381 176.870 0.208 0.000 0.993 201 L CA -0.680 54.268 54.840 0.179 0.000 0.819 201 L CB 1.399 43.536 42.059 0.131 0.000 1.294 201 L HN 0.671 nan 8.230 nan 0.000 0.414 202 I N 6.001 126.608 120.570 0.062 0.000 2.447 202 I HA 0.414 4.585 4.170 0.001 0.000 0.287 202 I C -0.802 175.285 176.117 -0.050 0.000 1.023 202 I CA -0.378 60.947 61.300 0.042 0.000 1.083 202 I CB 1.776 39.751 38.000 -0.042 0.000 1.245 202 I HN 0.474 nan 8.210 nan 0.000 0.434 203 I N 6.637 127.231 120.570 0.040 0.000 2.328 203 I HA 0.284 4.455 4.170 0.001 0.000 0.287 203 I C -0.001 176.041 176.117 -0.124 0.000 1.012 203 I CA -0.573 60.704 61.300 -0.038 0.000 1.195 203 I CB 1.242 39.298 38.000 0.093 0.000 1.350 203 I HN 0.487 nan 8.210 nan 0.000 0.464 204 K N 7.268 127.514 120.400 -0.256 0.000 2.253 204 K HA 0.310 4.631 4.320 0.001 0.000 0.277 204 K C -0.311 176.178 176.600 -0.184 0.000 1.053 204 K CA -0.639 55.447 56.287 -0.334 0.000 0.892 204 K CB 0.744 32.864 32.500 -0.632 0.000 1.102 204 K HN 0.434 nan 8.250 nan 0.000 0.469 205 K N 3.830 124.170 120.400 -0.101 0.000 2.307 205 K HA 0.109 4.430 4.320 0.001 0.000 0.240 205 K C 0.684 177.293 176.600 0.015 0.000 1.214 205 K CA 0.103 56.386 56.287 -0.007 0.000 1.149 205 K CB 0.201 32.731 32.500 0.051 0.000 1.668 205 K HN 1.002 nan 8.250 nan 0.000 0.314 206 G N 2.070 110.841 108.800 -0.050 0.000 2.611 206 G HA2 -0.331 3.630 3.960 0.001 0.000 0.301 206 G HA3 -0.331 3.630 3.960 0.001 0.000 0.301 206 G C 0.279 175.078 174.900 -0.170 0.000 1.233 206 G CA -0.154 44.895 45.100 -0.085 0.000 0.993 206 G HN 0.539 nan 8.290 nan 0.000 0.553 207 E N 1.538 121.545 120.200 -0.321 0.000 2.437 207 E HA 0.163 4.514 4.350 0.001 0.000 0.195 207 E C 0.653 177.071 176.600 -0.303 0.000 1.029 207 E CA -0.003 56.235 56.400 -0.269 0.000 0.948 207 E CB -0.019 29.540 29.700 -0.236 0.000 1.082 207 E HN 0.639 nan 8.360 nan 0.000 0.456 208 H N 0.031 119.110 119.070 0.015 0.000 2.488 208 H HA 0.402 4.958 4.556 0.001 0.000 0.294 208 H C 0.955 176.288 175.328 0.008 0.000 1.088 208 H CA 0.456 56.514 56.048 0.017 0.000 1.086 208 H CB 0.543 30.305 29.762 0.001 0.000 1.569 208 H HN 0.191 nan 8.280 nan 0.000 0.548 209 G N 0.214 109.062 108.800 0.081 0.000 2.555 209 G HA2 0.199 4.160 3.960 0.001 0.000 0.686 209 G HA3 0.199 4.160 3.960 0.001 0.000 0.686 209 G C -1.248 173.624 174.900 -0.047 0.000 1.275 209 G CA -0.541 44.584 45.100 0.040 0.000 0.871 209 G HN 0.555 nan 8.290 nan 0.000 0.603 210 A N -0.332 122.441 122.820 -0.078 0.000 2.454 210 A HA 0.940 5.261 4.320 0.001 0.000 0.302 210 A C -0.628 176.890 177.584 -0.111 0.000 1.079 210 A CA -0.647 51.315 52.037 -0.125 0.000 0.731 210 A CB 1.635 20.538 19.000 -0.162 0.000 1.299 210 A HN 1.483 nan 8.150 nan 0.000 0.413 211 L N 1.411 122.582 121.223 -0.087 0.000 2.356 211 L HA 0.545 4.886 4.340 0.001 0.000 0.277 211 L C -1.113 175.689 176.870 -0.114 0.000 0.996 211 L CA -0.717 54.018 54.840 -0.175 0.000 0.822 211 L CB 1.862 43.819 42.059 -0.170 0.000 1.256 211 L HN 0.662 nan 8.230 nan 0.000 0.413 212 L N 3.671 124.809 121.223 -0.141 0.000 2.280 212 L HA 0.571 4.912 4.340 0.001 0.000 0.287 212 L C -1.331 175.463 176.870 -0.126 0.000 1.023 212 L CA 0.264 55.127 54.840 0.037 0.000 0.819 212 L CB 0.720 42.925 42.059 0.243 0.000 1.212 212 L HN 0.229 nan 8.230 nan 0.000 0.420 213 F N 3.871 123.879 119.950 0.096 0.000 2.411 213 F HA 0.707 5.235 4.527 0.001 0.000 0.352 213 F C 0.741 176.594 175.800 0.088 0.000 1.123 213 F CA -0.220 57.831 58.000 0.084 0.000 1.044 213 F CB 1.887 40.922 39.000 0.059 0.000 1.135 213 F HN 0.639 nan 8.300 nan 0.000 0.461 214 T N -2.320 112.369 114.554 0.225 0.000 2.716 214 T HA 0.283 4.634 4.350 0.001 0.000 0.286 214 T C 0.387 175.169 174.700 0.136 0.000 1.052 214 T CA -0.794 61.404 62.100 0.165 0.000 1.024 214 T CB 1.493 70.437 68.868 0.127 0.000 1.349 214 T HN 0.327 nan 8.240 nan 0.000 0.525 215 D N 0.472 120.933 120.400 0.102 0.000 2.310 215 D HA -0.022 4.618 4.640 0.001 0.000 0.212 215 D C 1.207 177.551 176.300 0.073 0.000 0.965 215 D CA 0.702 54.752 54.000 0.082 0.000 0.879 215 D CB -0.071 40.767 40.800 0.063 0.000 0.921 215 D HN 0.421 nan 8.370 nan 0.000 0.510 216 N N 0.108 118.851 118.700 0.072 0.000 2.353 216 N HA 0.128 4.869 4.740 0.001 0.000 0.185 216 N C 1.231 176.780 175.510 0.064 0.000 1.098 216 N CA 0.529 53.615 53.050 0.060 0.000 0.872 216 N CB 1.659 40.176 38.487 0.049 0.000 0.970 216 N HN 0.185 nan 8.380 nan 0.000 0.467 217 G N 0.382 109.231 108.800 0.080 0.000 2.293 217 G HA2 0.035 3.995 3.960 0.001 0.000 0.282 217 G HA3 0.035 3.995 3.960 0.001 0.000 0.282 217 G C -1.631 173.298 174.900 0.048 0.000 1.299 217 G CA -0.901 44.242 45.100 0.072 0.000 1.018 217 G HN 0.020 nan 8.290 nan 0.000 0.478 218 I N 0.444 121.009 120.570 -0.010 0.000 2.404 218 I HA 0.598 4.768 4.170 0.001 0.000 0.293 218 I C -0.815 175.276 176.117 -0.044 0.000 0.992 218 I CA -0.660 60.543 61.300 -0.163 0.000 1.149 218 I CB 1.832 39.663 38.000 -0.281 0.000 1.315 218 I HN 0.478 nan 8.210 nan 0.000 0.446 219 F N 6.292 126.117 119.950 -0.210 0.000 2.467 219 F HA 0.768 5.296 4.527 0.001 0.000 0.336 219 F C -0.367 175.353 175.800 -0.133 0.000 1.123 219 F CA -0.753 57.178 58.000 -0.115 0.000 0.964 219 F CB 1.332 40.303 39.000 -0.048 0.000 1.136 219 F HN 0.446 nan 8.300 nan 0.000 0.447 220 A N 4.918 127.217 122.820 -0.867 0.000 2.271 220 A HA 0.781 5.102 4.320 0.001 0.000 0.317 220 A C -0.818 176.214 177.584 -0.919 0.000 1.245 220 A CA -0.328 51.295 52.037 -0.690 0.000 0.857 220 A CB 0.289 19.066 19.000 -0.372 0.000 1.175 220 A HN 1.207 nan 8.150 nan 0.000 0.512 221 A N 5.208 127.695 122.820 -0.554 0.000 2.341 221 A HA 0.671 4.992 4.320 0.001 0.000 0.326 221 A C -2.559 174.987 177.584 -0.063 0.000 1.402 221 A CA -1.510 50.364 52.037 -0.272 0.000 0.957 221 A CB -0.281 18.703 19.000 -0.027 0.000 1.151 221 A HN 0.581 nan 8.150 nan 0.000 0.533 222 P HA 0.221 nan 4.420 nan 0.000 0.269 222 P C 0.232 177.646 177.300 0.189 0.000 1.217 222 P CA 0.207 63.333 63.100 0.043 0.000 0.783 222 P CB 0.654 32.360 31.700 0.009 0.000 0.898 223 A N 1.730 124.639 122.820 0.148 0.000 2.286 223 A HA 0.390 4.711 4.320 0.001 0.000 0.286 223 A C -0.620 177.035 177.584 0.119 0.000 1.097 223 A CA -0.263 51.906 52.037 0.219 0.000 0.821 223 A CB -0.222 18.873 19.000 0.158 0.000 1.076 223 A HN 0.481 nan 8.150 nan 0.000 0.490 224 F N 3.643 123.522 119.950 -0.119 0.000 2.423 224 F HA 0.350 4.877 4.527 0.001 0.000 0.356 224 F C -1.034 174.672 175.800 -0.157 0.000 1.170 224 F CA -2.381 55.409 58.000 -0.350 0.000 1.163 224 F CB 0.805 39.502 39.000 -0.505 0.000 1.318 224 F HN 0.434 nan 8.300 nan 0.000 0.569 225 P HA -0.243 nan 4.420 nan 0.000 0.218 225 P C 0.819 177.964 177.300 -0.258 0.000 1.150 225 P CA 1.698 64.653 63.100 -0.241 0.000 0.841 225 P CB -0.042 31.512 31.700 -0.243 0.000 0.784 226 L N -2.208 118.736 121.223 -0.465 0.000 3.141 226 L HA 0.458 4.799 4.340 0.001 0.000 0.267 226 L C 0.289 177.060 176.870 -0.164 0.000 1.281 226 L CA -0.866 53.793 54.840 -0.302 0.000 1.037 226 L CB -0.468 41.397 42.059 -0.323 0.000 1.407 226 L HN -0.113 nan 8.230 nan 0.000 0.566 227 E N 0.317 120.513 120.200 -0.007 0.000 2.373 227 E HA 0.159 4.509 4.350 0.001 0.000 0.267 227 E C -0.287 176.344 176.600 0.053 0.000 1.032 227 E CA -0.468 56.033 56.400 0.168 0.000 0.889 227 E CB 1.327 31.191 29.700 0.274 0.000 0.984 227 E HN 0.248 nan 8.360 nan 0.000 0.425 228 S N 4.168 119.898 115.700 0.050 0.000 2.411 228 S HA 0.215 4.686 4.470 0.001 0.000 0.304 228 S C -0.166 174.442 174.600 0.013 0.000 1.098 228 S CA -0.723 57.489 58.200 0.020 0.000 1.068 228 S CB -0.465 62.748 63.200 0.022 0.000 1.032 228 S HN 0.465 nan 8.310 nan 0.000 0.511 229 I N 6.009 126.572 120.570 -0.010 0.000 2.312 229 I HA 0.243 4.414 4.170 0.001 0.000 0.291 229 I C 0.104 176.195 176.117 -0.044 0.000 1.031 229 I CA -0.336 60.939 61.300 -0.041 0.000 1.293 229 I CB 0.979 38.935 38.000 -0.074 0.000 1.403 229 I HN 0.738 nan 8.210 nan 0.000 0.484 230 Y N 4.123 124.298 120.300 -0.208 0.000 2.512 230 Y HA 0.204 4.755 4.550 0.001 0.000 0.268 230 Y C -0.054 175.590 175.900 -0.427 0.000 1.102 230 Y CA -0.111 57.815 58.100 -0.289 0.000 1.261 230 Y CB 0.932 39.215 38.460 -0.296 0.000 1.250 230 Y HN 0.591 nan 8.280 nan 0.000 0.506 231 D N -0.644 119.548 120.400 -0.346 0.000 2.452 231 D HA 0.271 4.912 4.640 0.001 0.000 0.226 231 D C -2.692 173.399 176.300 -0.350 0.000 1.366 231 D CA -1.795 51.938 54.000 -0.445 0.000 0.986 231 D CB 1.815 42.410 40.800 -0.342 0.000 1.420 231 D HN -0.150 nan 8.370 nan 0.000 0.583 232 P HA 0.041 nan 4.420 nan 0.000 0.233 232 P C -0.069 177.107 177.300 -0.208 0.000 1.167 232 P CA 0.439 63.320 63.100 -0.366 0.000 0.770 232 P CB 0.182 31.634 31.700 -0.413 0.000 0.837 233 T N 0.240 114.723 114.554 -0.119 0.000 2.866 233 T HA 0.263 4.614 4.350 0.001 0.000 0.293 233 T C 1.560 175.989 174.700 -0.451 0.000 1.005 233 T CA 1.302 63.395 62.100 -0.012 0.000 1.162 233 T CB -0.271 68.763 68.868 0.276 0.000 0.968 233 T HN 0.377 nan 8.240 nan 0.000 0.530 234 G N 2.326 110.673 108.800 -0.754 0.000 2.225 234 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 234 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 234 G C 1.262 175.800 174.900 -0.603 0.000 0.988 234 G CA 0.373 44.582 45.100 -1.485 0.000 0.625 234 G HN 1.044 nan 8.290 nan 0.000 0.527 235 A N 0.536 123.167 122.820 -0.316 0.000 1.869 235 A HA 0.154 4.475 4.320 0.001 0.000 0.218 235 A C 2.945 180.514 177.584 -0.025 0.000 1.203 235 A CA 2.932 54.902 52.037 -0.112 0.000 0.638 235 A CB -1.315 17.626 19.000 -0.098 0.000 0.831 235 A HN 1.761 nan 8.150 nan 0.000 0.450 236 G N -0.916 107.843 108.800 -0.068 0.000 2.422 236 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 236 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 236 G C 1.193 176.147 174.900 0.090 0.000 1.146 236 G CA 1.220 46.310 45.100 -0.017 0.000 0.769 236 G HN 0.525 nan 8.290 nan 0.000 0.547 237 D N 0.273 120.684 120.400 0.020 0.000 2.194 237 D HA -0.086 4.555 4.640 0.001 0.000 0.204 237 D C 2.934 179.339 176.300 0.174 0.000 0.964 237 D CA 1.653 55.704 54.000 0.085 0.000 0.846 237 D CB -0.302 40.528 40.800 0.050 0.000 0.962 237 D HN 0.472 nan 8.370 nan 0.000 0.490 238 T N -1.125 113.545 114.554 0.193 0.000 2.951 238 T HA -0.143 4.208 4.350 0.001 0.000 0.268 238 T C 1.948 176.785 174.700 0.228 0.000 1.073 238 T CA 0.328 62.597 62.100 0.283 0.000 1.134 238 T CB -0.611 68.485 68.868 0.379 0.000 0.884 238 T HN 0.075 nan 8.240 nan 0.000 0.479 239 F N 2.772 122.767 119.950 0.075 0.000 2.084 239 F HA 0.172 4.700 4.527 0.001 0.000 0.296 239 F C 2.631 178.479 175.800 0.080 0.000 1.111 239 F CA 1.057 59.086 58.000 0.047 0.000 1.224 239 F CB -0.836 38.151 39.000 -0.020 0.000 0.991 239 F HN 0.240 nan 8.300 nan 0.000 0.471 240 A N 0.473 123.406 122.820 0.188 0.000 1.940 240 A HA -0.083 4.238 4.320 0.001 0.000 0.219 240 A C 2.457 180.088 177.584 0.078 0.000 1.176 240 A CA 1.777 53.880 52.037 0.110 0.000 0.631 240 A CB -1.867 17.227 19.000 0.157 0.000 0.814 240 A HN 0.557 nan 8.150 nan 0.000 0.446 241 G N -0.662 108.193 108.800 0.090 0.000 2.421 241 G HA2 0.035 3.996 3.960 0.001 0.000 0.216 241 G HA3 0.035 3.996 3.960 0.001 0.000 0.216 241 G C 1.543 176.453 174.900 0.017 0.000 1.171 241 G CA 1.224 46.378 45.100 0.091 0.000 0.775 241 G HN 0.710 nan 8.290 nan 0.000 0.543 242 G N 0.276 109.056 108.800 -0.034 0.000 2.422 242 G HA2 -0.168 3.793 3.960 0.001 0.000 0.218 242 G HA3 -0.168 3.793 3.960 0.001 0.000 0.218 242 G C 1.587 176.171 174.900 -0.526 0.000 1.146 242 G CA 0.902 45.839 45.100 -0.273 0.000 0.769 242 G HN 0.354 nan 8.290 nan 0.000 0.547 243 F N 1.102 120.748 119.950 -0.507 0.000 2.026 243 F HA -0.007 4.521 4.527 0.001 0.000 0.296 243 F C 2.295 177.929 175.800 -0.277 0.000 1.133 243 F CA 1.728 59.470 58.000 -0.430 0.000 1.188 243 F CB -0.261 38.451 39.000 -0.481 0.000 0.968 243 F HN 0.107 nan 8.300 nan 0.000 0.476 244 I N -0.056 120.461 120.570 -0.088 0.000 2.676 244 I HA -0.081 4.090 4.170 0.001 0.000 0.259 244 I C 2.281 178.214 176.117 -0.306 0.000 1.194 244 I CA 1.276 62.484 61.300 -0.153 0.000 1.473 244 I CB -0.779 37.283 38.000 0.103 0.000 1.096 244 I HN 0.333 nan 8.210 nan 0.000 0.443 245 G N -0.442 108.189 108.800 -0.281 0.000 2.404 245 G HA2 -0.345 3.616 3.960 0.001 0.000 0.215 245 G HA3 -0.345 3.616 3.960 0.001 0.000 0.215 245 G C 1.466 176.136 174.900 -0.382 0.000 1.174 245 G CA 1.069 46.028 45.100 -0.235 0.000 0.780 245 G HN 0.492 nan 8.290 nan 0.000 0.537 246 H N 0.667 119.278 119.070 -0.766 0.000 2.353 246 H HA 0.085 4.641 4.556 0.001 0.000 0.300 246 H C 2.471 177.479 175.328 -0.533 0.000 1.090 246 H CA 1.430 57.041 56.048 -0.730 0.000 1.327 246 H CB -0.314 28.905 29.762 -0.905 0.000 1.383 246 H HN 0.265 nan 8.280 nan 0.000 0.508 247 L N -0.326 120.464 121.223 -0.722 0.000 2.046 247 L HA -0.117 4.223 4.340 0.001 0.000 0.208 247 L C 2.878 179.187 176.870 -0.935 0.000 1.077 247 L CA 0.991 55.409 54.840 -0.703 0.000 0.747 247 L CB -0.775 40.985 42.059 -0.498 0.000 0.896 247 L HN 0.436 nan 8.230 nan 0.000 0.432 248 A N 0.270 122.380 122.820 -1.182 0.000 1.908 248 A HA -0.264 4.057 4.320 0.001 0.000 0.218 248 A C 2.367 179.521 177.584 -0.717 0.000 1.181 248 A CA 1.977 53.133 52.037 -1.469 0.000 0.627 248 A CB -0.485 17.976 19.000 -0.898 0.000 0.818 248 A HN 0.285 nan 8.150 nan 0.000 0.445 249 R N 0.510 120.705 120.500 -0.508 0.000 2.075 249 R HA -0.136 4.205 4.340 0.001 0.000 0.232 249 R C 2.172 178.288 176.300 -0.306 0.000 1.126 249 R CA 2.216 58.122 56.100 -0.323 0.000 0.963 249 R CB -1.451 28.709 30.300 -0.233 0.000 0.858 249 R HN 0.747 nan 8.270 nan 0.000 0.435 250 C N -1.978 117.070 119.300 -0.421 0.000 2.514 250 C HA 0.459 4.919 4.460 0.001 0.000 0.271 250 C C 1.851 176.719 174.990 -0.204 0.000 1.399 250 C CA 0.064 58.896 59.018 -0.311 0.000 1.765 250 C CB -0.650 26.844 27.740 -0.411 0.000 1.893 250 C HN 0.664 nan 8.230 nan 0.000 0.531 251 G N 1.524 110.191 108.800 -0.222 0.000 2.189 251 G HA2 -0.327 3.634 3.960 0.001 0.000 0.267 251 G HA3 -0.327 3.634 3.960 0.001 0.000 0.267 251 G C -0.073 174.868 174.900 0.069 0.000 0.975 251 G CA 0.616 45.710 45.100 -0.010 0.000 0.644 251 G HN 0.929 nan 8.290 nan 0.000 0.537 252 N N 0.034 118.716 118.700 -0.031 0.000 2.430 252 N HA 0.487 5.227 4.740 0.001 0.000 0.292 252 N C 0.954 176.467 175.510 0.004 0.000 1.051 252 N CA 0.245 53.291 53.050 -0.006 0.000 0.917 252 N CB 0.842 39.306 38.487 -0.037 0.000 1.164 252 N HN 0.202 nan 8.380 nan 0.000 0.484 253 T N -0.796 113.781 114.554 0.037 0.000 3.266 253 T HA 0.123 4.474 4.350 0.001 0.000 0.278 253 T C 0.592 175.309 174.700 0.029 0.000 1.010 253 T CA -0.668 61.457 62.100 0.042 0.000 0.909 253 T CB -0.451 68.460 68.868 0.072 0.000 1.122 253 T HN 0.419 nan 8.240 nan 0.000 0.536 254 S N 0.496 116.204 115.700 0.013 0.000 2.596 254 S HA 0.218 4.689 4.470 0.001 0.000 0.260 254 S C 1.329 175.938 174.600 0.015 0.000 1.336 254 S CA -0.149 58.060 58.200 0.014 0.000 0.993 254 S CB 1.320 64.524 63.200 0.006 0.000 0.923 254 S HN 0.377 nan 8.310 nan 0.000 0.567 255 E N 1.585 121.794 120.200 0.015 0.000 2.085 255 E HA -0.158 4.193 4.350 0.001 0.000 0.194 255 E C 2.056 178.635 176.600 -0.035 0.000 0.994 255 E CA 1.919 58.323 56.400 0.006 0.000 0.801 255 E CB -0.961 28.742 29.700 0.005 0.000 0.743 255 E HN 0.798 nan 8.360 nan 0.000 0.453 256 A N 0.906 123.705 122.820 -0.036 0.000 1.883 256 A HA -0.146 4.175 4.320 0.001 0.000 0.217 256 A C 1.353 178.912 177.584 -0.042 0.000 1.186 256 A CA 1.349 53.353 52.037 -0.055 0.000 0.624 256 A CB -0.520 18.465 19.000 -0.025 0.000 0.822 256 A HN 0.249 nan 8.150 nan 0.000 0.444 260 K N 1.536 121.883 120.400 -0.088 0.000 2.057 260 K HA 0.082 4.403 4.320 0.001 0.000 0.206 260 K C 1.980 178.548 176.600 -0.053 0.000 1.050 260 K CA 1.493 57.755 56.287 -0.041 0.000 0.935 260 K CB -0.016 32.478 32.500 -0.010 0.000 0.715 260 K HN 0.162 nan 8.250 nan 0.000 0.439 261 A N 1.051 123.871 122.820 0.000 0.000 1.972 261 A HA -0.114 4.207 4.320 0.001 0.000 0.219 261 A C 2.301 179.921 177.584 0.059 0.000 1.169 261 A CA 1.251 53.250 52.037 -0.064 0.000 0.635 261 A CB -0.525 18.216 19.000 -0.430 0.000 0.810 261 A HN 0.069 nan 8.150 nan 0.000 0.446 262 V N 0.102 120.154 119.914 0.230 0.000 2.358 262 V HA -0.228 3.893 4.120 0.001 0.000 0.246 262 V C 2.516 178.699 176.094 0.148 0.000 1.047 262 V CA 1.823 64.304 62.300 0.302 0.000 1.035 262 V CB -0.629 31.467 31.823 0.455 0.000 0.658 262 V HN 0.588 nan 8.190 nan 0.000 0.452 263 L N -1.667 119.616 121.223 0.099 0.000 2.093 263 L HA -0.179 4.162 4.340 0.001 0.000 0.208 263 L C 2.514 179.342 176.870 -0.069 0.000 1.085 263 L CA 1.681 56.518 54.840 -0.005 0.000 0.755 263 L CB -0.672 41.413 42.059 0.043 0.000 0.904 263 L HN 0.310 nan 8.230 nan 0.000 0.435 264 Y N 0.354 120.633 120.300 -0.035 0.000 2.242 264 Y HA -0.095 4.455 4.550 0.001 0.000 0.291 264 Y C 2.595 178.384 175.900 -0.185 0.000 1.137 264 Y CA 1.181 59.197 58.100 -0.140 0.000 1.181 264 Y CB -1.029 37.109 38.460 -0.538 0.000 0.989 264 Y HN 0.082 nan 8.280 nan 0.000 0.527 265 G N -1.204 107.487 108.800 -0.182 0.000 2.418 265 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 265 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 265 G C 1.911 176.784 174.900 -0.044 0.000 1.158 265 G CA 1.215 46.083 45.100 -0.387 0.000 0.771 265 G HN 0.362 nan 8.290 nan 0.000 0.545 266 S N 0.982 116.648 115.700 -0.057 0.000 2.368 266 S HA 0.167 4.638 4.470 0.001 0.000 0.225 266 S C 1.859 176.175 174.600 -0.473 0.000 1.030 266 S CA 0.596 58.612 58.200 -0.306 0.000 0.999 266 S CB -0.317 62.330 63.200 -0.922 0.000 0.844 266 S HN 0.724 nan 8.310 nan 0.000 0.459 270 S N -0.414 115.315 115.700 0.048 0.000 2.469 270 S HA 0.005 4.475 4.470 0.001 0.000 0.238 270 S C 1.473 175.987 174.600 -0.143 0.000 0.998 270 S CA 1.711 59.879 58.200 -0.053 0.000 0.957 270 S CB -0.579 62.566 63.200 -0.091 0.000 0.764 270 S HN 0.367 nan 8.310 nan 0.000 0.514 271 F N 0.891 120.905 119.950 0.106 0.000 2.374 271 F HA 0.230 4.757 4.527 0.001 0.000 0.291 271 F C 2.874 178.702 175.800 0.045 0.000 1.084 271 F CA -0.393 57.670 58.000 0.105 0.000 1.413 271 F CB -1.107 38.003 39.000 0.182 0.000 1.099 271 F HN 0.400 nan 8.300 nan 0.000 0.534 272 C N 0.733 120.157 119.300 0.207 0.000 2.413 272 C HA -0.122 4.338 4.460 0.001 0.000 0.276 272 C C 2.797 177.775 174.990 -0.020 0.000 1.248 272 C CA 1.648 60.647 59.018 -0.031 0.000 1.742 272 C CB -1.213 26.541 27.740 0.023 0.000 2.017 272 C HN 0.347 nan 8.230 nan 0.000 0.481 273 V N -0.656 119.256 119.914 -0.004 0.000 3.141 273 V HA -0.014 4.107 4.120 0.001 0.000 0.265 273 V C 2.001 178.086 176.094 -0.014 0.000 1.126 273 V CA 2.005 64.277 62.300 -0.045 0.000 1.141 273 V CB -1.110 30.673 31.823 -0.067 0.000 0.743 273 V HN 0.636 nan 8.190 nan 0.000 0.492 274 E N 0.408 120.629 120.200 0.035 0.000 2.347 274 E HA 0.015 4.366 4.350 0.001 0.000 0.196 274 E C 0.530 177.151 176.600 0.034 0.000 1.008 274 E CA 0.548 56.980 56.400 0.053 0.000 0.852 274 E CB 0.058 29.821 29.700 0.105 0.000 0.783 274 E HN 0.781 nan 8.360 nan 0.000 0.505 275 Q N -0.868 118.957 119.800 0.043 0.000 2.511 275 Q HA 0.311 4.651 4.340 0.001 0.000 0.289 275 Q C -1.091 174.987 176.000 0.129 0.000 1.021 275 Q CA -0.879 54.965 55.803 0.070 0.000 0.785 275 Q CB 1.325 30.133 28.738 0.117 0.000 1.472 275 Q HN -0.059 nan 8.270 nan 0.000 0.411 276 F N 1.304 121.408 119.950 0.258 0.000 2.518 276 F HA 0.364 4.892 4.527 0.001 0.000 0.359 276 F C 1.415 177.367 175.800 0.253 0.000 1.118 276 F CA 1.947 60.101 58.000 0.257 0.000 1.287 276 F CB 0.279 39.444 39.000 0.275 0.000 1.132 276 F HN 0.765 nan 8.300 nan 0.000 0.587 277 G N 3.924 113.007 108.800 0.473 0.000 2.641 277 G HA2 -0.211 3.749 3.960 0.001 0.000 0.254 277 G HA3 -0.211 3.749 3.960 0.001 0.000 0.254 277 G C -2.316 172.619 174.900 0.059 0.000 1.315 277 G CA -0.254 44.999 45.100 0.255 0.000 0.907 277 G HN 0.568 nan 8.290 nan 0.000 0.572 278 P HA 0.233 nan 4.420 nan 0.000 0.263 278 P C 0.542 177.556 177.300 -0.476 0.000 1.448 278 P CA 0.166 62.979 63.100 -0.478 0.000 0.983 278 P CB -0.043 31.223 31.700 -0.723 0.000 1.481 279 Y N 0.532 120.826 120.300 -0.009 0.000 2.574 279 Y HA -0.044 4.507 4.550 0.001 0.000 0.294 279 Y C 2.604 178.524 175.900 0.033 0.000 1.142 279 Y CA 0.607 58.727 58.100 0.034 0.000 1.314 279 Y CB -0.867 37.638 38.460 0.076 0.000 0.991 279 Y HN -0.071 nan 8.280 nan 0.000 0.555 280 R N -0.323 120.209 120.500 0.053 0.000 2.193 280 R HA -0.143 4.198 4.340 0.001 0.000 0.229 280 R C 1.045 177.465 176.300 0.200 0.000 1.110 280 R CA 1.311 57.463 56.100 0.088 0.000 0.988 280 R CB -0.865 29.462 30.300 0.045 0.000 0.871 280 R HN 0.229 nan 8.270 nan 0.000 0.458 281 Y N 0.289 120.650 120.300 0.101 0.000 2.578 281 Y HA 0.080 4.631 4.550 0.001 0.000 0.297 281 Y C 1.292 177.280 175.900 0.146 0.000 1.176 281 Y CA -0.068 58.103 58.100 0.118 0.000 1.315 281 Y CB -0.566 37.980 38.460 0.145 0.000 1.031 281 Y HN 0.125 nan 8.280 nan 0.000 0.524 282 N N 0.167 119.038 118.700 0.285 0.000 2.188 282 N HA -0.124 4.617 4.740 0.001 0.000 0.184 282 N C 0.891 176.488 175.510 0.145 0.000 1.018 282 N CA 1.591 54.768 53.050 0.211 0.000 0.858 282 N CB -0.036 38.573 38.487 0.204 0.000 0.989 282 N HN 0.382 nan 8.380 nan 0.000 0.426 283 D N -0.463 120.016 120.400 0.132 0.000 2.449 283 D HA 0.055 4.695 4.640 0.001 0.000 0.210 283 D C 0.251 176.586 176.300 0.057 0.000 1.094 283 D CA -0.335 53.712 54.000 0.078 0.000 0.846 283 D CB 0.368 41.203 40.800 0.058 0.000 1.003 283 D HN 0.064 nan 8.370 nan 0.000 0.504 284 L N 3.180 124.451 121.223 0.079 0.000 2.584 284 L HA 0.070 4.411 4.340 0.001 0.000 0.272 284 L C -0.164 176.744 176.870 0.064 0.000 1.195 284 L CA 0.090 54.912 54.840 -0.031 0.000 0.920 284 L CB 0.133 42.114 42.059 -0.130 0.000 1.173 284 L HN -0.067 nan 8.230 nan 0.000 0.489 285 D N 2.585 122.974 120.400 -0.018 0.000 2.272 285 D HA 0.263 4.904 4.640 0.001 0.000 0.247 285 D C 1.018 177.327 176.300 0.015 0.000 0.990 285 D CA -0.684 53.327 54.000 0.019 0.000 0.931 285 D CB 0.726 41.517 40.800 -0.015 0.000 1.195 285 D HN 0.443 nan 8.370 nan 0.000 0.477 286 L N -0.112 121.119 121.223 0.014 0.000 2.129 286 L HA -0.192 4.148 4.340 0.001 0.000 0.212 286 L C 2.122 178.993 176.870 0.002 0.000 1.087 286 L CA 1.066 55.903 54.840 -0.005 0.000 0.757 286 L CB -0.557 41.463 42.059 -0.065 0.000 0.896 286 L HN 0.485 nan 8.230 nan 0.000 0.434 287 L N -0.838 120.389 121.223 0.007 0.000 2.156 287 L HA -0.150 4.191 4.340 0.001 0.000 0.208 287 L C 2.443 179.350 176.870 0.061 0.000 1.095 287 L CA 1.037 55.899 54.840 0.038 0.000 0.770 287 L CB -0.510 41.567 42.059 0.030 0.000 0.914 287 L HN 0.308 nan 8.230 nan 0.000 0.439 288 E N -0.026 120.187 120.200 0.021 0.000 2.072 288 E HA -0.169 4.182 4.350 0.001 0.000 0.191 288 E C 2.314 179.004 176.600 0.151 0.000 0.985 288 E CA 1.132 57.561 56.400 0.048 0.000 0.801 288 E CB -0.019 29.605 29.700 -0.127 0.000 0.750 288 E HN 0.245 nan 8.360 nan 0.000 0.452 289 V N 1.562 121.504 119.914 0.046 0.000 2.343 289 V HA -0.256 3.865 4.120 0.001 0.000 0.247 289 V C 2.023 178.299 176.094 0.304 0.000 1.051 289 V CA 2.093 64.508 62.300 0.191 0.000 1.036 289 V CB -0.441 31.375 31.823 -0.011 0.000 0.654 289 V HN 0.242 nan 8.190 nan 0.000 0.451 290 D N -0.014 120.523 120.400 0.227 0.000 2.117 290 D HA -0.181 4.460 4.640 0.001 0.000 0.197 290 D C 1.858 178.338 176.300 0.301 0.000 0.987 290 D CA 1.303 55.477 54.000 0.291 0.000 0.829 290 D CB -0.157 40.758 40.800 0.192 0.000 0.961 290 D HN 0.393 nan 8.370 nan 0.000 0.460 291 D N -0.565 119.965 120.400 0.217 0.000 2.117 291 D HA -0.147 4.494 4.640 0.001 0.000 0.197 291 D C 2.081 178.474 176.300 0.154 0.000 0.987 291 D CA 0.659 54.761 54.000 0.169 0.000 0.829 291 D CB -0.144 40.741 40.800 0.142 0.000 0.961 291 D HN 0.088 nan 8.370 nan 0.000 0.460 292 R N 0.142 120.768 120.500 0.210 0.000 2.092 292 R HA -0.161 4.180 4.340 0.001 0.000 0.231 292 R C 2.188 178.605 176.300 0.195 0.000 1.119 292 R CA 1.017 57.167 56.100 0.083 0.000 0.970 292 R CB -1.091 29.278 30.300 0.115 0.000 0.864 292 R HN 0.271 nan 8.270 nan 0.000 0.440 293 Y N 0.855 121.254 120.300 0.164 0.000 2.145 293 Y HA -0.199 4.352 4.550 0.001 0.000 0.286 293 Y C 1.824 177.754 175.900 0.050 0.000 1.145 293 Y CA 1.813 59.963 58.100 0.084 0.000 1.148 293 Y CB -0.216 38.231 38.460 -0.021 0.000 0.981 293 Y HN 0.094 nan 8.280 nan 0.000 0.507 294 Q N 0.197 119.933 119.800 -0.107 0.000 2.135 294 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 294 Q C 2.462 178.364 176.000 -0.164 0.000 0.981 294 Q CA 1.762 57.437 55.803 -0.213 0.000 0.856 294 Q CB -0.684 28.049 28.738 -0.008 0.000 0.902 294 Q HN 0.512 nan 8.270 nan 0.000 0.425 295 S N 0.512 116.164 115.700 -0.080 0.000 2.356 295 S HA -0.085 4.386 4.470 0.001 0.000 0.223 295 S C 1.710 176.248 174.600 -0.104 0.000 1.032 295 S CA 0.942 59.099 58.200 -0.071 0.000 1.005 295 S CB -0.351 62.822 63.200 -0.046 0.000 0.867 295 S HN 0.266 nan 8.310 nan 0.000 0.449 296 F N 1.285 121.163 119.950 -0.121 0.000 2.171 296 F HA -0.033 4.495 4.527 0.001 0.000 0.300 296 F C 2.041 177.749 175.800 -0.154 0.000 1.090 296 F CA 0.488 58.428 58.000 -0.099 0.000 1.293 296 F CB -0.567 38.371 39.000 -0.104 0.000 1.013 296 F HN 0.153 nan 8.300 nan 0.000 0.486 297 L N 0.457 121.591 121.223 -0.150 0.000 1.994 297 L HA -0.193 4.148 4.340 0.001 0.000 0.208 297 L C 2.106 178.927 176.870 -0.081 0.000 1.071 297 L CA 1.923 56.632 54.840 -0.219 0.000 0.745 297 L CB -0.935 40.823 42.059 -0.503 0.000 0.892 297 L HN 0.142 nan 8.230 nan 0.000 0.431 298 E N -0.256 119.893 120.200 -0.085 0.000 2.077 298 E HA -0.149 4.202 4.350 0.001 0.000 0.193 298 E C 1.132 177.719 176.600 -0.022 0.000 0.989 298 E CA 0.606 56.980 56.400 -0.044 0.000 0.800 298 E CB -0.246 29.428 29.700 -0.044 0.000 0.746 298 E HN 0.446 nan 8.360 nan 0.000 0.452 299 L N 0.000 121.212 121.223 -0.019 0.000 2.949 299 L HA 0.000 4.341 4.340 0.001 0.000 0.249 299 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 299 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502