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 3dfk_1_A DATA FIRST_RESID 8 DATA SEQUENCE TRLLAISPHL DDAVLSFGAG LAQAAQDGAN VLVYTVFAGA AQPPYSPAAQ DATA SEQUENCE RXHTIWGLAP DDDAVLYRRK EDIAALDHLR VAHRHGRFLD SIYRKLPDGR DATA SEQUENCE WLTAHVEGRQ KLAVNDHSPD SDHDLVGEVA DDIRSIIDEF DPTLVVTCAA DATA SEQUENCE IGEHPDHEAT RDAALFATHE KNVPVRLWED LPYAVFKSGA VELPQGFRLG DATA SEQUENCE SADVSSVKPE XRSQKFQAVE RYSSQXVLLN GSENNLFDRL DEHARQNAPH DATA SEQUENCE GGYGETTWPV VRSDDS 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.720 174.700 0.033 0.000 1.109 8 T CA 0.000 62.118 62.100 0.030 0.000 1.349 8 T CB 0.000 68.901 68.868 0.056 0.000 0.612 9 R N 2.018 122.536 120.500 0.031 0.000 2.422 9 R HA 0.535 4.871 4.340 -0.007 0.000 0.307 9 R C -1.267 175.192 176.300 0.266 0.000 1.004 9 R CA -0.881 55.240 56.100 0.035 0.000 0.882 9 R CB 1.552 31.647 30.300 -0.342 0.000 1.164 9 R HN 0.340 nan 8.270 nan 0.000 0.489 10 L N 4.688 126.144 121.223 0.389 0.000 2.265 10 L HA 0.425 4.761 4.340 -0.007 0.000 0.289 10 L C -1.375 175.703 176.870 0.347 0.000 1.033 10 L CA -0.798 54.244 54.840 0.337 0.000 0.814 10 L CB 1.266 43.487 42.059 0.270 0.000 1.203 10 L HN 0.462 nan 8.230 nan 0.000 0.423 11 L N 5.903 127.296 121.223 0.282 0.000 2.280 11 L HA 0.835 5.171 4.340 -0.007 0.000 0.287 11 L C -0.398 176.560 176.870 0.147 0.000 1.023 11 L CA -0.214 54.690 54.840 0.106 0.000 0.819 11 L CB 1.076 43.205 42.059 0.117 0.000 1.212 11 L HN 0.755 nan 8.230 nan 0.000 0.420 12 A N 6.429 129.355 122.820 0.178 0.000 2.305 12 A HA 0.757 5.073 4.320 -0.007 0.000 0.322 12 A C -0.558 177.178 177.584 0.253 0.000 1.187 12 A CA -0.470 51.741 52.037 0.290 0.000 0.825 12 A CB 0.398 19.661 19.000 0.439 0.000 1.164 12 A HN 0.702 nan 8.150 nan 0.000 0.498 13 I N 2.291 122.978 120.570 0.196 0.000 2.390 13 I HA 0.240 4.406 4.170 -0.007 0.000 0.283 13 I C 0.348 176.528 176.117 0.105 0.000 1.016 13 I CA -0.160 61.218 61.300 0.130 0.000 1.151 13 I CB 1.623 39.658 38.000 0.059 0.000 1.293 13 I HN 0.545 nan 8.210 nan 0.000 0.458 14 S N 7.408 123.186 115.700 0.130 0.000 2.480 14 S HA 0.432 4.898 4.470 -0.007 0.000 0.286 14 S C -1.601 172.963 174.600 -0.060 0.000 1.180 14 S CA -1.622 56.678 58.200 0.166 0.000 1.075 14 S CB 1.380 64.681 63.200 0.170 0.000 0.996 14 S HN 0.307 nan 8.310 nan 0.000 0.487 15 P HA 0.005 nan 4.420 nan 0.000 0.214 15 P C -0.372 176.805 177.300 -0.205 0.000 1.162 15 P CA 1.369 64.303 63.100 -0.277 0.000 0.879 15 P CB 0.041 31.288 31.700 -0.754 0.000 0.786 16 H N -2.624 116.462 119.070 0.027 0.000 2.797 16 H HA 0.414 4.966 4.556 -0.007 0.000 0.362 16 H C -0.197 175.117 175.328 -0.023 0.000 1.183 16 H CA -1.192 54.879 56.048 0.037 0.000 1.197 16 H CB 0.863 30.630 29.762 0.009 0.000 1.835 16 H HN -0.224 nan 8.280 nan 0.000 0.567 17 L N 2.648 123.930 121.223 0.099 0.000 2.451 17 L HA 0.084 4.420 4.340 -0.007 0.000 0.272 17 L C -0.289 176.434 176.870 -0.245 0.000 1.258 17 L CA 0.516 55.358 54.840 0.002 0.000 1.132 17 L CB -0.626 41.427 42.059 -0.010 0.000 1.361 17 L HN 0.865 nan 8.230 nan 0.000 0.438 18 D N -2.371 117.802 120.400 -0.379 0.000 4.183 18 D HA -0.175 4.461 4.640 -0.007 0.000 0.308 18 D C 0.732 176.822 176.300 -0.351 0.000 0.407 18 D CA -0.086 53.377 54.000 -0.895 0.000 0.722 18 D CB -0.595 39.601 40.800 -1.008 0.000 1.584 18 D HN 0.166 nan 8.370 nan 0.000 0.132 19 D N 1.456 121.797 120.400 -0.100 0.000 2.117 19 D HA 0.036 4.672 4.640 -0.007 0.000 0.198 19 D C 2.125 178.334 176.300 -0.151 0.000 0.982 19 D CA 2.011 56.022 54.000 0.018 0.000 0.828 19 D CB -0.115 40.785 40.800 0.168 0.000 0.967 19 D HN 0.451 nan 8.370 nan 0.000 0.464 20 A N 0.822 123.549 122.820 -0.155 0.000 1.902 20 A HA -0.115 4.201 4.320 -0.007 0.000 0.217 20 A C 2.551 179.955 177.584 -0.300 0.000 1.181 20 A CA 1.074 52.840 52.037 -0.451 0.000 0.623 20 A CB -0.651 18.323 19.000 -0.043 0.000 0.818 20 A HN 0.129 nan 8.150 nan 0.000 0.443 21 V N -0.102 119.764 119.914 -0.080 0.000 2.307 21 V HA -0.217 3.899 4.120 -0.007 0.000 0.245 21 V C 2.545 178.647 176.094 0.015 0.000 1.045 21 V CA 1.793 64.115 62.300 0.038 0.000 1.024 21 V CB -0.745 31.234 31.823 0.260 0.000 0.651 21 V HN 0.555 nan 8.190 nan 0.000 0.449 22 L N -0.124 121.077 121.223 -0.038 0.000 2.042 22 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 22 L C 2.439 179.308 176.870 -0.001 0.000 1.076 22 L CA 1.877 56.720 54.840 0.005 0.000 0.749 22 L CB -0.376 41.662 42.059 -0.034 0.000 0.893 22 L HN 0.321 nan 8.230 nan 0.000 0.432 23 S N -1.929 113.656 115.700 -0.192 0.000 2.470 23 S HA 0.048 4.514 4.470 -0.007 0.000 0.222 23 S C 0.992 175.505 174.600 -0.145 0.000 1.024 23 S CA 0.226 58.274 58.200 -0.255 0.000 0.931 23 S CB 0.298 63.052 63.200 -0.743 0.000 0.791 23 S HN 0.359 nan 8.310 nan 0.000 0.513 24 F N 0.875 120.564 119.950 -0.436 0.000 2.936 24 F HA 0.407 4.931 4.527 -0.004 0.000 0.334 24 F C 1.466 177.197 175.800 -0.114 0.000 1.170 24 F CA -0.480 57.357 58.000 -0.273 0.000 1.104 24 F CB -0.219 38.520 39.000 -0.435 0.000 1.216 24 F HN 0.102 nan 8.300 nan 0.000 0.518 25 G N 0.787 109.526 108.800 -0.101 0.000 2.442 25 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.219 25 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.219 25 G C 1.790 176.603 174.900 -0.145 0.000 1.141 25 G CA 1.000 46.052 45.100 -0.081 0.000 0.763 25 G HN 0.455 nan 8.290 nan 0.000 0.554 26 A N 0.861 123.619 122.820 -0.104 0.000 1.898 26 A HA 0.190 4.506 4.320 -0.007 0.000 0.216 26 A C 2.722 180.154 177.584 -0.253 0.000 1.181 26 A CA 2.009 53.982 52.037 -0.107 0.000 0.620 26 A CB -1.058 17.973 19.000 0.052 0.000 0.819 26 A HN 0.517 nan 8.150 nan 0.000 0.442 27 G N -0.059 108.429 108.800 -0.520 0.000 2.440 27 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.218 27 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.218 27 G C 1.562 176.047 174.900 -0.691 0.000 1.154 27 G CA 1.113 45.724 45.100 -0.816 0.000 0.767 27 G HN 0.433 nan 8.290 nan 0.000 0.552 28 L N 0.589 121.388 121.223 -0.706 0.000 2.027 28 L HA -0.030 4.306 4.340 -0.007 0.000 0.206 28 L C 3.429 180.214 176.870 -0.141 0.000 1.074 28 L CA 1.049 55.724 54.840 -0.276 0.000 0.745 28 L CB -0.456 41.523 42.059 -0.133 0.000 0.898 28 L HN 0.299 nan 8.230 nan 0.000 0.433 29 A N -0.314 122.418 122.820 -0.147 0.000 1.902 29 A HA -0.292 4.025 4.320 -0.007 0.000 0.217 29 A C 2.215 179.747 177.584 -0.087 0.000 1.181 29 A CA 1.988 53.966 52.037 -0.097 0.000 0.623 29 A CB -0.570 18.372 19.000 -0.098 0.000 0.818 29 A HN 0.421 nan 8.150 nan 0.000 0.443 30 Q N -0.141 119.595 119.800 -0.106 0.000 2.084 30 Q HA -0.022 4.314 4.340 -0.007 0.000 0.202 30 Q C 2.033 178.006 176.000 -0.045 0.000 0.978 30 Q CA 2.165 57.924 55.803 -0.073 0.000 0.844 30 Q CB -0.603 28.089 28.738 -0.076 0.000 0.898 30 Q HN 0.543 nan 8.270 nan 0.000 0.426 31 A N 0.532 123.325 122.820 -0.045 0.000 1.883 31 A HA -0.144 4.172 4.320 -0.007 0.000 0.217 31 A C 2.334 179.927 177.584 0.014 0.000 1.186 31 A CA 2.180 54.221 52.037 0.007 0.000 0.624 31 A CB -1.379 17.646 19.000 0.042 0.000 0.822 31 A HN 0.568 nan 8.150 nan 0.000 0.444 32 A N -1.084 121.737 122.820 0.002 0.000 1.877 32 A HA -0.243 4.073 4.320 -0.007 0.000 0.216 32 A C 2.221 179.803 177.584 -0.004 0.000 1.186 32 A CA 1.880 53.922 52.037 0.008 0.000 0.620 32 A CB -0.664 18.335 19.000 -0.003 0.000 0.822 32 A HN 0.659 nan 8.150 nan 0.000 0.443 33 Q N -0.618 119.170 119.800 -0.020 0.000 2.124 33 Q HA -0.220 4.116 4.340 -0.007 0.000 0.202 33 Q C 0.841 176.834 176.000 -0.012 0.000 0.977 33 Q CA 1.678 57.467 55.803 -0.023 0.000 0.850 33 Q CB -0.155 28.561 28.738 -0.036 0.000 0.901 33 Q HN 0.586 nan 8.270 nan 0.000 0.429 34 D N -1.293 119.103 120.400 -0.006 0.000 2.350 34 D HA -0.009 4.627 4.640 -0.007 0.000 0.216 34 D C 0.989 177.294 176.300 0.008 0.000 0.968 34 D CA 1.182 55.183 54.000 0.002 0.000 0.894 34 D CB 0.264 41.069 40.800 0.008 0.000 0.909 34 D HN 0.540 nan 8.370 nan 0.000 0.520 35 G N -0.267 108.540 108.800 0.011 0.000 2.163 35 G HA2 -0.153 3.804 3.960 -0.007 0.000 0.213 35 G HA3 -0.153 3.804 3.960 -0.007 0.000 0.213 35 G C 0.505 175.422 174.900 0.028 0.000 0.991 35 G CA 0.087 45.197 45.100 0.015 0.000 0.653 35 G HN 0.597 nan 8.290 nan 0.000 0.518 36 A N -0.092 122.753 122.820 0.040 0.000 2.425 36 A HA 0.572 4.888 4.320 -0.007 0.000 0.242 36 A C 0.529 178.164 177.584 0.086 0.000 1.077 36 A CA 0.306 52.381 52.037 0.063 0.000 0.781 36 A CB 0.327 19.376 19.000 0.083 0.000 1.020 36 A HN 0.595 nan 8.150 nan 0.000 0.494 37 N N 1.192 119.959 118.700 0.110 0.000 2.408 37 N HA 0.376 5.112 4.740 -0.007 0.000 0.257 37 N C -1.126 174.573 175.510 0.315 0.000 1.064 37 N CA 0.024 53.180 53.050 0.177 0.000 0.952 37 N CB 0.646 39.214 38.487 0.134 0.000 1.093 37 N HN 0.270 nan 8.380 nan 0.000 0.490 38 V N 4.160 124.214 119.914 0.233 0.000 2.495 38 V HA 0.506 4.622 4.120 -0.007 0.000 0.298 38 V C -0.439 175.695 176.094 0.067 0.000 1.031 38 V CA -0.925 61.486 62.300 0.186 0.000 0.871 38 V CB 1.453 33.351 31.823 0.125 0.000 0.988 38 V HN 0.502 nan 8.190 nan 0.000 0.432 39 L N 6.059 127.220 121.223 -0.104 0.000 2.409 39 L HA 0.725 5.061 4.340 -0.007 0.000 0.272 39 L C -0.798 176.013 176.870 -0.098 0.000 0.980 39 L CA -0.192 54.493 54.840 -0.258 0.000 0.826 39 L CB 2.124 43.684 42.059 -0.832 0.000 1.268 39 L HN 0.423 nan 8.230 nan 0.000 0.407 40 V N 5.725 125.655 119.914 0.027 0.000 2.328 40 V HA 0.304 4.420 4.120 -0.007 0.000 0.278 40 V C -0.991 175.211 176.094 0.180 0.000 1.021 40 V CA -0.548 61.833 62.300 0.135 0.000 0.838 40 V CB 0.920 32.845 31.823 0.170 0.000 0.999 40 V HN 0.676 nan 8.190 nan 0.000 0.447 41 Y N 4.113 124.444 120.300 0.052 0.000 2.328 41 Y HA 0.587 5.133 4.550 -0.007 0.000 0.337 41 Y C 0.327 176.301 175.900 0.122 0.000 1.008 41 Y CA -0.551 57.587 58.100 0.063 0.000 1.129 41 Y CB 1.500 39.960 38.460 0.001 0.000 1.185 41 Y HN 0.599 nan 8.280 nan 0.000 0.476 42 T N 6.938 121.307 114.554 -0.309 0.000 2.749 42 T HA 0.257 4.603 4.350 -0.007 0.000 0.287 42 T C 1.095 175.407 174.700 -0.646 0.000 0.970 42 T CA -0.572 61.337 62.100 -0.319 0.000 0.980 42 T CB 1.327 70.195 68.868 -0.000 0.000 0.924 42 T HN 0.647 nan 8.240 nan 0.000 0.456 43 V N 2.487 122.025 119.914 -0.626 0.000 2.270 43 V HA -0.036 4.080 4.120 -0.007 0.000 0.245 43 V C 0.990 176.897 176.094 -0.312 0.000 1.043 43 V CA 1.545 63.502 62.300 -0.570 0.000 1.014 43 V CB -0.403 31.043 31.823 -0.628 0.000 0.645 43 V HN 0.820 nan 8.190 nan 0.000 0.447 44 F N 0.487 120.451 119.950 0.024 0.000 2.894 44 F HA 0.541 5.063 4.527 -0.007 0.000 0.310 44 F C 1.065 176.966 175.800 0.170 0.000 1.204 44 F CA 0.240 58.343 58.000 0.172 0.000 1.290 44 F CB -0.194 38.910 39.000 0.173 0.000 1.317 44 F HN 0.035 nan 8.300 nan 0.000 0.545 45 A N 0.122 123.047 122.820 0.174 0.000 2.500 45 A HA 0.487 4.803 4.320 -0.007 0.000 0.267 45 A C 1.286 178.934 177.584 0.106 0.000 1.290 45 A CA -0.098 51.993 52.037 0.091 0.000 0.928 45 A CB -0.614 18.358 19.000 -0.046 0.000 1.066 45 A HN 0.419 nan 8.150 nan 0.000 0.516 46 G N 0.141 109.039 108.800 0.164 0.000 2.441 46 G HA2 0.473 4.430 3.960 -0.007 0.000 0.243 46 G HA3 0.473 4.430 3.960 -0.007 0.000 0.243 46 G C 0.433 175.392 174.900 0.099 0.000 1.281 46 G CA 0.264 45.429 45.100 0.109 0.000 0.854 46 G HN 0.832 nan 8.290 nan 0.000 0.560 47 A N 0.926 123.777 122.820 0.053 0.000 2.511 47 A HA 0.576 4.892 4.320 -0.007 0.000 0.242 47 A C 0.744 178.328 177.584 -0.001 0.000 1.069 47 A CA 0.647 52.700 52.037 0.026 0.000 0.763 47 A CB 0.182 19.197 19.000 0.025 0.000 1.001 47 A HN 1.890 nan 8.150 nan 0.000 0.498 48 A N 2.562 125.343 122.820 -0.065 0.000 2.386 48 A HA 0.708 5.024 4.320 -0.007 0.000 0.311 48 A C -0.436 177.151 177.584 0.004 0.000 1.068 48 A CA -0.665 51.300 52.037 -0.120 0.000 0.743 48 A CB 1.124 19.735 19.000 -0.650 0.000 1.258 48 A HN 1.070 nan 8.150 nan 0.000 0.429 49 Q N 1.177 120.954 119.800 -0.038 0.000 2.423 49 Q HA 0.715 5.051 4.340 -0.007 0.000 0.278 49 Q C -2.913 172.802 176.000 -0.474 0.000 1.097 49 Q CA -2.165 53.552 55.803 -0.143 0.000 0.809 49 Q CB 1.333 30.030 28.738 -0.068 0.000 1.391 49 Q HN 0.379 nan 8.270 nan 0.000 0.428 50 P HA 0.136 nan 4.420 nan 0.000 0.269 50 P C -2.394 174.753 177.300 -0.256 0.000 1.217 50 P CA -0.686 61.986 63.100 -0.714 0.000 0.783 50 P CB -0.425 31.028 31.700 -0.412 0.000 0.898 51 P HA 0.220 nan 4.420 nan 0.000 0.279 51 P C -1.106 176.180 177.300 -0.024 0.000 1.239 51 P CA -0.009 63.049 63.100 -0.070 0.000 0.789 51 P CB 0.260 32.021 31.700 0.102 0.000 0.933 52 Y N -0.359 120.008 120.300 0.111 0.000 2.376 52 Y HA 0.348 4.894 4.550 -0.006 0.000 0.325 52 Y C 1.453 177.151 175.900 -0.336 0.000 1.199 52 Y CA -0.785 57.272 58.100 -0.071 0.000 1.206 52 Y CB 0.727 39.168 38.460 -0.031 0.000 1.229 52 Y HN 0.332 nan 8.280 nan 0.000 0.480 53 S N 1.620 116.834 115.700 -0.809 0.000 2.584 53 S HA 0.135 4.601 4.470 -0.007 0.000 0.270 53 S C -2.015 172.306 174.600 -0.466 0.000 1.346 53 S CA -0.927 56.644 58.200 -1.048 0.000 1.018 53 S CB 1.047 63.157 63.200 -1.817 0.000 0.899 53 S HN 0.455 nan 8.310 nan 0.000 0.542 54 P HA -0.121 nan 4.420 nan 0.000 0.216 54 P C 1.605 178.717 177.300 -0.312 0.000 1.153 54 P CA 2.094 65.061 63.100 -0.223 0.000 0.858 54 P CB -0.265 31.365 31.700 -0.117 0.000 0.789 55 A N -0.164 122.457 122.820 -0.332 0.000 1.877 55 A HA -0.127 4.189 4.320 -0.007 0.000 0.216 55 A C 2.336 179.626 177.584 -0.491 0.000 1.186 55 A CA 2.191 54.026 52.037 -0.337 0.000 0.620 55 A CB -1.612 17.238 19.000 -0.249 0.000 0.822 55 A HN 0.200 nan 8.150 nan 0.000 0.443 56 A N -0.701 121.766 122.820 -0.589 0.000 1.877 56 A HA -0.226 4.090 4.320 -0.007 0.000 0.216 56 A C 2.124 179.067 177.584 -1.069 0.000 1.186 56 A CA 1.702 53.249 52.037 -0.817 0.000 0.620 56 A CB -0.648 17.948 19.000 -0.672 0.000 0.822 56 A HN 0.652 nan 8.150 nan 0.000 0.443 57 Q N -0.613 118.773 119.800 -0.690 0.000 2.135 57 Q HA -0.137 4.200 4.340 -0.007 0.000 0.204 57 Q C 1.610 177.353 176.000 -0.429 0.000 0.981 57 Q CA 0.833 56.349 55.803 -0.478 0.000 0.856 57 Q CB -0.177 28.434 28.738 -0.213 0.000 0.902 57 Q HN 0.570 nan 8.270 nan 0.000 0.425 61 T N 2.160 116.632 114.554 -0.136 0.000 2.684 61 T HA -0.102 4.244 4.350 -0.007 0.000 0.267 61 T C 1.933 176.563 174.700 -0.117 0.000 1.036 61 T CA 1.753 63.782 62.100 -0.118 0.000 1.148 61 T CB -0.155 68.628 68.868 -0.141 0.000 0.863 61 T HN 0.195 nan 8.240 nan 0.000 0.436 62 I N -0.439 120.007 120.570 -0.206 0.000 2.286 62 I HA -0.153 4.013 4.170 -0.007 0.000 0.248 62 I C 1.832 177.973 176.117 0.040 0.000 1.115 62 I CA 1.019 62.233 61.300 -0.143 0.000 1.392 62 I CB -0.246 37.607 38.000 -0.245 0.000 1.065 62 I HN 0.347 nan 8.210 nan 0.000 0.418 63 W N 1.012 122.267 121.300 -0.075 0.000 3.077 63 W HA 0.232 4.888 4.660 -0.006 0.000 0.245 63 W C 1.694 178.148 176.519 -0.108 0.000 1.316 63 W CA 0.747 58.043 57.345 -0.081 0.000 1.537 63 W CB -1.400 28.017 29.460 -0.072 0.000 1.131 63 W HN 0.339 nan 8.180 nan 0.000 0.695 64 G N 0.534 109.384 108.800 0.083 0.000 2.160 64 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.244 64 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.244 64 G C -0.123 174.734 174.900 -0.071 0.000 1.022 64 G CA 0.015 45.112 45.100 -0.005 0.000 0.741 64 G HN 0.195 nan 8.290 nan 0.000 0.508 65 L N -0.459 120.721 121.223 -0.072 0.000 2.313 65 L HA 0.864 5.200 4.340 -0.007 0.000 0.268 65 L C 1.019 177.843 176.870 -0.078 0.000 1.010 65 L CA -0.875 53.868 54.840 -0.162 0.000 0.814 65 L CB 1.603 43.519 42.059 -0.238 0.000 1.304 65 L HN 0.258 nan 8.230 nan 0.000 0.441 66 A N 1.019 123.798 122.820 -0.068 0.000 2.386 66 A HA 0.364 4.680 4.320 -0.007 0.000 0.248 66 A C -1.814 175.797 177.584 0.044 0.000 1.082 66 A CA -1.020 51.013 52.037 -0.006 0.000 0.789 66 A CB -0.064 18.945 19.000 0.016 0.000 1.025 66 A HN 0.605 nan 8.150 nan 0.000 0.490 67 P HA -0.141 nan 4.420 nan 0.000 0.216 67 P C 0.211 177.681 177.300 0.285 0.000 1.153 67 P CA 1.539 64.707 63.100 0.114 0.000 0.858 67 P CB 0.171 31.902 31.700 0.051 0.000 0.789 68 D N -1.694 118.858 120.400 0.253 0.000 2.342 68 D HA 0.050 4.686 4.640 -0.007 0.000 0.221 68 D C 0.053 176.564 176.300 0.352 0.000 1.101 68 D CA 0.152 54.379 54.000 0.378 0.000 0.837 68 D CB -0.511 40.418 40.800 0.214 0.000 0.938 68 D HN 0.112 nan 8.370 nan 0.000 0.508 69 D N 0.553 121.074 120.400 0.202 0.000 2.368 69 D HA -0.048 4.588 4.640 -0.007 0.000 0.240 69 D C 0.314 176.713 176.300 0.166 0.000 1.169 69 D CA 0.121 54.208 54.000 0.144 0.000 0.906 69 D CB 0.701 41.506 40.800 0.008 0.000 1.187 69 D HN -0.117 nan 8.370 nan 0.000 0.435 70 D N 0.738 121.274 120.400 0.226 0.000 2.498 70 D HA 0.155 4.791 4.640 -0.007 0.000 0.229 70 D C 0.643 177.061 176.300 0.197 0.000 1.188 70 D CA -0.268 53.849 54.000 0.195 0.000 1.028 70 D CB 0.129 41.011 40.800 0.137 0.000 1.087 70 D HN 0.311 nan 8.370 nan 0.000 0.510 71 A N 2.754 125.563 122.820 -0.018 0.000 1.930 71 A HA -0.115 4.201 4.320 -0.007 0.000 0.217 71 A C 2.290 179.940 177.584 0.109 0.000 1.175 71 A CA 0.890 52.920 52.037 -0.012 0.000 0.627 71 A CB -0.258 18.560 19.000 -0.303 0.000 0.815 71 A HN 0.442 nan 8.150 nan 0.000 0.443 72 V N -0.229 119.738 119.914 0.089 0.000 2.343 72 V HA -0.242 3.874 4.120 -0.007 0.000 0.247 72 V C 2.480 178.593 176.094 0.033 0.000 1.051 72 V CA 1.953 64.297 62.300 0.074 0.000 1.036 72 V CB -0.800 31.053 31.823 0.051 0.000 0.654 72 V HN 0.596 nan 8.190 nan 0.000 0.451 73 L N -0.662 120.582 121.223 0.035 0.000 2.012 73 L HA -0.187 4.149 4.340 -0.007 0.000 0.210 73 L C 2.275 179.111 176.870 -0.057 0.000 1.073 73 L CA 2.084 56.908 54.840 -0.027 0.000 0.748 73 L CB -0.836 41.181 42.059 -0.070 0.000 0.891 73 L HN 0.347 nan 8.230 nan 0.000 0.431 74 Y N -0.077 120.198 120.300 -0.040 0.000 2.128 74 Y HA -0.253 4.292 4.550 -0.007 0.000 0.284 74 Y C 2.765 178.621 175.900 -0.074 0.000 1.154 74 Y CA 2.029 60.099 58.100 -0.051 0.000 1.149 74 Y CB -0.261 38.170 38.460 -0.048 0.000 0.976 74 Y HN 0.147 nan 8.280 nan 0.000 0.505 75 R N -0.357 120.183 120.500 0.066 0.000 2.115 75 R HA -0.105 4.231 4.340 -0.007 0.000 0.230 75 R C 2.280 178.554 176.300 -0.043 0.000 1.111 75 R CA 1.069 57.153 56.100 -0.027 0.000 0.976 75 R CB -0.249 29.975 30.300 -0.127 0.000 0.870 75 R HN 0.344 nan 8.270 nan 0.000 0.445 76 R N 0.790 121.237 120.500 -0.088 0.000 2.081 76 R HA -0.092 4.244 4.340 -0.007 0.000 0.235 76 R C 2.110 178.402 176.300 -0.014 0.000 1.131 76 R CA 1.335 57.342 56.100 -0.154 0.000 0.960 76 R CB -0.051 30.175 30.300 -0.123 0.000 0.856 76 R HN 0.149 nan 8.270 nan 0.000 0.436 77 K N 0.550 120.927 120.400 -0.038 0.000 2.097 77 K HA -0.150 4.166 4.320 -0.007 0.000 0.205 77 K C 1.957 178.504 176.600 -0.088 0.000 1.050 77 K CA 1.339 57.589 56.287 -0.061 0.000 0.938 77 K CB 0.012 32.462 32.500 -0.084 0.000 0.718 77 K HN 0.251 nan 8.250 nan 0.000 0.442 78 E N 0.830 120.978 120.200 -0.087 0.000 2.058 78 E HA -0.235 4.111 4.350 -0.007 0.000 0.194 78 E C 1.753 178.144 176.600 -0.349 0.000 0.997 78 E CA 1.558 57.840 56.400 -0.197 0.000 0.801 78 E CB -0.078 29.554 29.700 -0.113 0.000 0.746 78 E HN 0.263 nan 8.360 nan 0.000 0.450 79 D N 0.515 120.844 120.400 -0.118 0.000 2.123 79 D HA -0.149 4.487 4.640 -0.007 0.000 0.196 79 D C 1.837 178.101 176.300 -0.059 0.000 0.992 79 D CA 1.031 55.046 54.000 0.026 0.000 0.833 79 D CB -0.033 40.913 40.800 0.243 0.000 0.954 79 D HN 0.095 nan 8.370 nan 0.000 0.455 80 I N 0.318 120.819 120.570 -0.116 0.000 2.226 80 I HA -0.243 3.923 4.170 -0.007 0.000 0.245 80 I C 2.471 178.511 176.117 -0.129 0.000 1.100 80 I CA 1.026 62.183 61.300 -0.239 0.000 1.374 80 I CB -0.331 37.471 38.000 -0.329 0.000 1.057 80 I HN 0.064 nan 8.210 nan 0.000 0.413 81 A N 0.798 123.533 122.820 -0.141 0.000 1.877 81 A HA -0.190 4.126 4.320 -0.007 0.000 0.216 81 A C 2.560 180.073 177.584 -0.117 0.000 1.186 81 A CA 1.977 53.941 52.037 -0.121 0.000 0.620 81 A CB -0.940 17.971 19.000 -0.149 0.000 0.822 81 A HN 0.427 nan 8.150 nan 0.000 0.443 82 A N -0.351 122.325 122.820 -0.240 0.000 1.877 82 A HA -0.065 4.251 4.320 -0.007 0.000 0.216 82 A C 2.199 179.787 177.584 0.006 0.000 1.186 82 A CA 1.609 53.534 52.037 -0.187 0.000 0.620 82 A CB -0.634 18.078 19.000 -0.479 0.000 0.822 82 A HN 0.477 nan 8.150 nan 0.000 0.443 83 L N -0.777 120.458 121.223 0.020 0.000 2.109 83 L HA -0.151 4.185 4.340 -0.007 0.000 0.207 83 L C 2.096 179.006 176.870 0.067 0.000 1.086 83 L CA 1.189 56.075 54.840 0.077 0.000 0.760 83 L CB -0.677 41.452 42.059 0.116 0.000 0.910 83 L HN 0.270 nan 8.230 nan 0.000 0.437 84 D N -0.728 119.704 120.400 0.053 0.000 2.133 84 D HA -0.247 4.389 4.640 -0.007 0.000 0.195 84 D C 2.023 178.355 176.300 0.054 0.000 0.997 84 D CA 1.402 55.433 54.000 0.050 0.000 0.840 84 D CB -0.146 40.676 40.800 0.036 0.000 0.947 84 D HN 0.330 nan 8.370 nan 0.000 0.452 85 H N 0.031 119.084 119.070 -0.029 0.000 2.353 85 H HA 0.041 4.592 4.556 -0.008 0.000 0.300 85 H C 1.921 177.236 175.328 -0.023 0.000 1.090 85 H CA 1.063 57.093 56.048 -0.031 0.000 1.327 85 H CB -0.229 29.508 29.762 -0.043 0.000 1.383 85 H HN 0.086 nan 8.280 nan 0.000 0.508 86 L N -0.097 121.131 121.223 0.009 0.000 2.552 86 L HA 0.021 4.358 4.340 -0.007 0.000 0.227 86 L C 0.407 177.246 176.870 -0.051 0.000 1.146 86 L CA 0.639 55.456 54.840 -0.039 0.000 0.858 86 L CB -0.082 41.984 42.059 0.013 0.000 0.969 86 L HN 0.334 nan 8.230 nan 0.000 0.451 87 R N -0.612 119.866 120.500 -0.037 0.000 3.418 87 R HA -0.120 4.216 4.340 -0.007 0.000 0.274 87 R C -0.524 175.782 176.300 0.009 0.000 1.108 87 R CA 0.589 56.676 56.100 -0.021 0.000 0.741 87 R CB -2.464 27.807 30.300 -0.047 0.000 1.223 87 R HN 0.326 nan 8.270 nan 0.000 0.434 88 V N -3.848 116.085 119.914 0.032 0.000 3.001 88 V HA 0.965 5.081 4.120 -0.007 0.000 0.314 88 V C 0.363 176.497 176.094 0.066 0.000 1.099 88 V CA -0.583 61.747 62.300 0.049 0.000 0.989 88 V CB 2.220 34.076 31.823 0.055 0.000 1.040 88 V HN 0.244 nan 8.190 nan 0.000 0.434 89 A N 1.840 124.686 122.820 0.044 0.000 2.304 89 A HA 0.830 5.147 4.320 -0.007 0.000 0.271 89 A C -0.169 177.430 177.584 0.026 0.000 1.091 89 A CA 0.106 52.145 52.037 0.003 0.000 0.812 89 A CB 0.057 19.024 19.000 -0.054 0.000 1.056 89 A HN 1.748 nan 8.150 nan 0.000 0.489 90 H N -0.860 118.180 119.070 -0.051 0.000 2.731 90 H HA 0.857 5.408 4.556 -0.007 0.000 0.368 90 H C -0.602 174.658 175.328 -0.113 0.000 1.168 90 H CA -1.000 55.004 56.048 -0.074 0.000 1.181 90 H CB 1.202 30.876 29.762 -0.147 0.000 1.743 90 H HN 0.689 nan 8.280 nan 0.000 0.547 91 R N 1.379 121.898 120.500 0.032 0.000 2.508 91 R HA 0.265 4.601 4.340 -0.007 0.000 0.283 91 R C -1.759 174.717 176.300 0.293 0.000 1.120 91 R CA -0.630 55.510 56.100 0.067 0.000 0.958 91 R CB 1.136 31.510 30.300 0.124 0.000 1.215 91 R HN 0.941 nan 8.270 nan 0.000 0.427 92 H N 2.102 121.327 119.070 0.258 0.000 2.556 92 H HA 0.307 4.859 4.556 -0.007 0.000 0.310 92 H C 0.655 176.088 175.328 0.175 0.000 1.057 92 H CA -0.607 55.547 56.048 0.176 0.000 1.264 92 H CB 1.848 31.701 29.762 0.153 0.000 1.404 92 H HN 0.810 nan 8.280 nan 0.000 0.462 93 G N 1.225 110.174 108.800 0.249 0.000 2.653 93 G HA2 0.024 3.980 3.960 -0.007 0.000 0.265 93 G HA3 0.024 3.980 3.960 -0.007 0.000 0.265 93 G C 0.891 175.843 174.900 0.086 0.000 1.237 93 G CA -0.706 44.549 45.100 0.257 0.000 0.946 93 G HN 0.830 nan 8.290 nan 0.000 0.522 94 R N -1.541 118.894 120.500 -0.109 0.000 2.362 94 R HA 0.247 4.583 4.340 -0.007 0.000 0.227 94 R C -0.443 175.657 176.300 -0.333 0.000 0.905 94 R CA -0.324 55.618 56.100 -0.263 0.000 1.067 94 R CB 0.028 30.090 30.300 -0.396 0.000 1.078 94 R HN 0.232 nan 8.270 nan 0.000 0.516 95 F N 1.874 121.819 119.950 -0.009 0.000 2.399 95 F HA 0.316 4.839 4.527 -0.007 0.000 0.342 95 F C 0.576 176.526 175.800 0.250 0.000 1.106 95 F CA -0.979 57.031 58.000 0.016 0.000 1.196 95 F CB 0.816 39.603 39.000 -0.354 0.000 1.163 95 F HN -0.176 nan 8.300 nan 0.000 0.547 96 L N 3.014 124.561 121.223 0.538 0.000 2.331 96 L HA 0.131 4.467 4.340 -0.007 0.000 0.278 96 L C 0.582 177.886 176.870 0.723 0.000 1.106 96 L CA -0.455 54.732 54.840 0.578 0.000 0.824 96 L CB 0.318 42.668 42.059 0.485 0.000 1.142 96 L HN 0.606 nan 8.230 nan 0.000 0.443 97 D N 1.764 122.568 120.400 0.673 0.000 2.443 97 D HA -0.105 4.531 4.640 -0.007 0.000 0.234 97 D C 1.218 177.640 176.300 0.203 0.000 1.172 97 D CA 0.418 54.664 54.000 0.410 0.000 0.878 97 D CB 1.152 42.139 40.800 0.313 0.000 1.204 97 D HN 0.688 nan 8.370 nan 0.000 0.453 98 S N 2.884 118.624 115.700 0.067 0.000 2.420 98 S HA -0.249 4.217 4.470 -0.007 0.000 0.237 98 S C 2.083 176.671 174.600 -0.021 0.000 1.023 98 S CA 1.411 59.631 58.200 0.033 0.000 0.991 98 S CB -0.733 62.479 63.200 0.020 0.000 0.792 98 S HN 0.679 nan 8.310 nan 0.000 0.488 99 I N -3.123 117.332 120.570 -0.192 0.000 3.176 99 I HA 0.101 4.267 4.170 -0.007 0.000 0.275 99 I C 1.270 177.175 176.117 -0.353 0.000 1.298 99 I CA 0.788 61.860 61.300 -0.379 0.000 1.445 99 I CB -0.494 37.147 38.000 -0.599 0.000 1.075 99 I HN 0.102 nan 8.210 nan 0.000 0.482 100 Y N 1.125 121.523 120.300 0.163 0.000 2.445 100 Y HA 0.408 4.954 4.550 -0.007 0.000 0.247 100 Y C 1.104 177.249 175.900 0.408 0.000 1.129 100 Y CA -0.940 57.326 58.100 0.276 0.000 1.251 100 Y CB -0.044 38.603 38.460 0.312 0.000 1.176 100 Y HN -0.010 nan 8.280 nan 0.000 0.522 101 R N 1.372 122.134 120.500 0.436 0.000 2.531 101 R HA 0.356 4.692 4.340 -0.007 0.000 0.273 101 R C -0.206 176.305 176.300 0.352 0.000 1.070 101 R CA -0.356 55.957 56.100 0.356 0.000 1.112 101 R CB 1.011 31.456 30.300 0.242 0.000 1.049 101 R HN 0.047 nan 8.270 nan 0.000 0.508 102 K N 1.737 122.257 120.400 0.199 0.000 2.221 102 K HA 0.429 4.745 4.320 -0.007 0.000 0.243 102 K C -0.135 176.476 176.600 0.018 0.000 0.968 102 K CA -0.749 55.570 56.287 0.054 0.000 0.846 102 K CB 1.436 33.868 32.500 -0.113 0.000 1.141 102 K HN 0.254 nan 8.250 nan 0.000 0.434 103 L N 1.914 123.129 121.223 -0.014 0.000 2.456 103 L HA 0.187 4.523 4.340 -0.007 0.000 0.257 103 L C -1.487 175.381 176.870 -0.004 0.000 1.162 103 L CA -1.867 52.969 54.840 -0.007 0.000 0.808 103 L CB 0.404 42.474 42.059 0.019 0.000 1.136 103 L HN 0.407 nan 8.230 nan 0.000 0.466 104 P HA -0.185 nan 4.420 nan 0.000 0.218 104 P C 0.609 177.910 177.300 0.001 0.000 1.146 104 P CA 1.124 64.236 63.100 0.021 0.000 0.813 104 P CB -0.011 31.714 31.700 0.042 0.000 0.778 105 D N -2.000 118.399 120.400 -0.001 0.000 2.349 105 D HA 0.055 4.691 4.640 -0.007 0.000 0.224 105 D C 1.477 177.747 176.300 -0.049 0.000 1.029 105 D CA 0.781 54.772 54.000 -0.015 0.000 0.879 105 D CB -0.779 40.021 40.800 -0.000 0.000 0.906 105 D HN 0.250 nan 8.370 nan 0.000 0.528 106 G N 0.061 108.814 108.800 -0.079 0.000 2.234 106 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.235 106 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.235 106 G C 0.459 175.213 174.900 -0.243 0.000 0.997 106 G CA -0.050 44.958 45.100 -0.152 0.000 0.623 106 G HN 0.463 nan 8.290 nan 0.000 0.514 107 R N -0.581 119.826 120.500 -0.155 0.000 2.738 107 R HA 0.353 4.689 4.340 -0.007 0.000 0.268 107 R C 0.200 176.403 176.300 -0.163 0.000 1.062 107 R CA -0.260 55.750 56.100 -0.150 0.000 1.158 107 R CB 0.340 30.633 30.300 -0.013 0.000 1.046 107 R HN 0.323 nan 8.270 nan 0.000 0.493 108 W N 1.797 123.117 121.300 0.033 0.000 2.158 108 W HA -0.012 4.644 4.660 -0.006 0.000 0.339 108 W C 1.450 177.979 176.519 0.017 0.000 1.294 108 W CA -0.528 56.837 57.345 0.033 0.000 1.231 108 W CB 0.184 29.664 29.460 0.032 0.000 1.143 108 W HN 0.509 nan 8.180 nan 0.000 0.571 109 L N 2.349 123.742 121.223 0.283 0.000 2.056 109 L HA -0.026 4.310 4.340 -0.007 0.000 0.207 109 L C 1.238 178.178 176.870 0.117 0.000 1.078 109 L CA 1.971 56.886 54.840 0.125 0.000 0.749 109 L CB -0.977 41.112 42.059 0.050 0.000 0.901 109 L HN 0.362 nan 8.230 nan 0.000 0.433 110 T N -1.289 113.335 114.554 0.117 0.000 2.823 110 T HA 0.810 5.156 4.350 -0.007 0.000 0.279 110 T C -0.334 174.382 174.700 0.028 0.000 0.998 110 T CA -0.200 61.918 62.100 0.030 0.000 0.994 110 T CB 1.667 70.504 68.868 -0.051 0.000 0.960 110 T HN 0.425 nan 8.240 nan 0.000 0.448 111 A N 2.089 124.919 122.820 0.017 0.000 2.401 111 A HA 0.673 4.989 4.320 -0.007 0.000 0.310 111 A C -0.906 176.682 177.584 0.007 0.000 1.075 111 A CA -0.937 51.113 52.037 0.021 0.000 0.746 111 A CB 1.025 20.056 19.000 0.051 0.000 1.277 111 A HN 1.074 nan 8.150 nan 0.000 0.425 112 H N 0.747 119.766 119.070 -0.085 0.000 2.527 112 H HA 0.565 5.117 4.556 -0.007 0.000 0.321 112 H C -0.956 174.338 175.328 -0.056 0.000 1.087 112 H CA 0.025 56.020 56.048 -0.088 0.000 1.337 112 H CB 1.010 30.702 29.762 -0.117 0.000 1.440 112 H HN 0.326 nan 8.280 nan 0.000 0.490 113 V N 5.296 124.864 119.914 -0.577 0.000 2.398 113 V HA 0.092 4.208 4.120 -0.007 0.000 0.286 113 V C 0.160 175.931 176.094 -0.540 0.000 1.026 113 V CA -0.968 61.096 62.300 -0.393 0.000 0.868 113 V CB 1.062 32.748 31.823 -0.229 0.000 0.982 113 V HN 0.830 nan 8.190 nan 0.000 0.443 114 E N 3.662 123.700 120.200 -0.270 0.000 2.558 114 E HA 0.312 4.658 4.350 -0.007 0.000 0.255 114 E C 1.222 177.744 176.600 -0.130 0.000 0.968 114 E CA 1.451 57.766 56.400 -0.140 0.000 0.939 114 E CB 0.186 29.863 29.700 -0.038 0.000 0.921 114 E HN 1.012 nan 8.360 nan 0.000 0.477 115 G N 4.513 113.265 108.800 -0.081 0.000 2.179 115 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.260 115 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.260 115 G C 0.002 174.853 174.900 -0.083 0.000 0.977 115 G CA 0.231 45.297 45.100 -0.057 0.000 0.641 115 G HN 0.459 nan 8.290 nan 0.000 0.533 116 R N 0.415 120.822 120.500 -0.157 0.000 2.387 116 R HA 0.351 4.687 4.340 -0.007 0.000 0.314 116 R C 1.529 177.766 176.300 -0.105 0.000 0.958 116 R CA -0.424 55.593 56.100 -0.137 0.000 0.846 116 R CB 1.290 31.492 30.300 -0.163 0.000 1.147 116 R HN 0.457 nan 8.270 nan 0.000 0.447 117 Q N 1.168 120.940 119.800 -0.047 0.000 2.079 117 Q HA -0.078 4.258 4.340 -0.007 0.000 0.200 117 Q C 0.244 176.232 176.000 -0.020 0.000 0.974 117 Q CA 1.095 56.889 55.803 -0.014 0.000 0.840 117 Q CB -0.288 28.429 28.738 -0.036 0.000 0.898 117 Q HN 0.109 nan 8.270 nan 0.000 0.430 118 K N 1.538 121.911 120.400 -0.046 0.000 2.322 118 K HA 0.246 4.562 4.320 -0.007 0.000 0.283 118 K C -0.487 176.083 176.600 -0.051 0.000 1.042 118 K CA -0.107 56.154 56.287 -0.043 0.000 0.958 118 K CB 0.309 32.785 32.500 -0.039 0.000 0.984 118 K HN 0.073 nan 8.250 nan 0.000 0.473 119 L N 3.165 124.363 121.223 -0.041 0.000 2.426 119 L HA 0.297 4.633 4.340 -0.007 0.000 0.271 119 L C 0.438 177.274 176.870 -0.056 0.000 1.169 119 L CA -0.528 54.284 54.840 -0.047 0.000 0.836 119 L CB 0.992 43.016 42.059 -0.059 0.000 1.112 119 L HN 0.704 nan 8.230 nan 0.000 0.465 120 A N 3.290 126.079 122.820 -0.052 0.000 2.295 120 A HA 0.689 5.005 4.320 -0.007 0.000 0.318 120 A C -0.524 177.050 177.584 -0.018 0.000 1.134 120 A CA -0.505 51.509 52.037 -0.038 0.000 0.827 120 A CB 1.276 20.254 19.000 -0.037 0.000 1.136 120 A HN 0.414 nan 8.150 nan 0.000 0.493 121 V N 2.603 122.515 119.914 -0.004 0.000 2.398 121 V HA 0.179 4.295 4.120 -0.007 0.000 0.286 121 V C 0.198 176.336 176.094 0.073 0.000 1.026 121 V CA -0.703 61.618 62.300 0.035 0.000 0.868 121 V CB 1.169 33.017 31.823 0.041 0.000 0.982 121 V HN 0.979 nan 8.190 nan 0.000 0.443 122 N N 3.170 121.935 118.700 0.109 0.000 2.518 122 N HA 0.110 4.846 4.740 -0.007 0.000 0.266 122 N C -0.425 175.206 175.510 0.202 0.000 1.196 122 N CA -0.328 52.797 53.050 0.125 0.000 0.947 122 N CB 0.481 39.041 38.487 0.121 0.000 1.098 122 N HN 0.634 nan 8.380 nan 0.000 0.450 123 D N 1.684 122.149 120.400 0.107 0.000 2.399 123 D HA 0.052 4.688 4.640 -0.007 0.000 0.241 123 D C 0.022 176.393 176.300 0.119 0.000 1.133 123 D CA 0.745 54.769 54.000 0.040 0.000 0.890 123 D CB 0.569 41.360 40.800 -0.014 0.000 1.201 123 D HN 0.625 nan 8.370 nan 0.000 0.432 124 H N -2.783 116.302 119.070 0.026 0.000 2.981 124 H HA 0.274 4.826 4.556 -0.007 0.000 0.327 124 H C -0.681 174.668 175.328 0.034 0.000 1.342 124 H CA -0.941 55.127 56.048 0.033 0.000 1.123 124 H CB 0.541 30.330 29.762 0.044 0.000 1.851 124 H HN 0.298 nan 8.280 nan 0.000 0.531 125 S N 0.289 116.075 115.700 0.143 0.000 2.572 125 S HA 0.081 4.548 4.470 -0.007 0.000 0.279 125 S C -1.777 172.868 174.600 0.074 0.000 1.341 125 S CA -0.594 57.649 58.200 0.072 0.000 1.043 125 S CB 1.155 64.404 63.200 0.083 0.000 0.887 125 S HN 0.494 nan 8.310 nan 0.000 0.516 126 P HA -0.108 nan 4.420 nan 0.000 0.216 126 P C 0.828 178.193 177.300 0.109 0.000 1.153 126 P CA 1.268 64.401 63.100 0.055 0.000 0.858 126 P CB -0.035 31.680 31.700 0.024 0.000 0.789 127 D N -0.874 119.578 120.400 0.085 0.000 2.123 127 D HA -0.139 4.497 4.640 -0.007 0.000 0.196 127 D C 2.125 178.523 176.300 0.164 0.000 0.992 127 D CA 1.877 55.936 54.000 0.098 0.000 0.833 127 D CB -0.714 40.120 40.800 0.057 0.000 0.954 127 D HN 0.240 nan 8.370 nan 0.000 0.455 128 S N 0.376 116.179 115.700 0.172 0.000 2.383 128 S HA -0.147 4.319 4.470 -0.007 0.000 0.227 128 S C 1.601 176.326 174.600 0.208 0.000 1.026 128 S CA 1.010 59.319 58.200 0.183 0.000 0.981 128 S CB -0.124 63.185 63.200 0.182 0.000 0.818 128 S HN -0.004 nan 8.310 nan 0.000 0.472 129 D N 1.115 121.668 120.400 0.256 0.000 2.097 129 D HA -0.092 4.544 4.640 -0.007 0.000 0.195 129 D C 1.815 178.234 176.300 0.198 0.000 0.989 129 D CA 1.652 55.791 54.000 0.231 0.000 0.827 129 D CB -0.797 40.136 40.800 0.223 0.000 0.966 129 D HN 0.690 nan 8.370 nan 0.000 0.456 130 H N 0.643 119.782 119.070 0.116 0.000 2.352 130 H HA -0.117 4.435 4.556 -0.006 0.000 0.299 130 H C 1.345 176.733 175.328 0.100 0.000 1.097 130 H CA 2.031 58.140 56.048 0.103 0.000 1.311 130 H CB 0.158 29.964 29.762 0.073 0.000 1.377 130 H HN -0.033 nan 8.280 nan 0.000 0.504 131 D N -0.102 120.437 120.400 0.230 0.000 2.117 131 D HA -0.138 4.498 4.640 -0.007 0.000 0.197 131 D C 2.259 178.630 176.300 0.118 0.000 0.987 131 D CA 0.931 55.033 54.000 0.170 0.000 0.829 131 D CB -0.451 40.448 40.800 0.165 0.000 0.961 131 D HN 0.313 nan 8.370 nan 0.000 0.460 132 L N 0.621 121.917 121.223 0.122 0.000 1.994 132 L HA -0.141 4.195 4.340 -0.007 0.000 0.208 132 L C 2.219 179.091 176.870 0.003 0.000 1.071 132 L CA 1.397 56.297 54.840 0.100 0.000 0.745 132 L CB -0.611 41.533 42.059 0.142 0.000 0.892 132 L HN -0.112 nan 8.230 nan 0.000 0.431 133 V N 0.326 120.247 119.914 0.012 0.000 2.332 133 V HA -0.253 3.864 4.120 -0.007 0.000 0.248 133 V C 2.643 178.725 176.094 -0.019 0.000 1.055 133 V CA 1.844 64.134 62.300 -0.016 0.000 1.038 133 V CB -1.718 30.130 31.823 0.042 0.000 0.651 133 V HN 0.660 nan 8.190 nan 0.000 0.450 134 G N -0.524 108.252 108.800 -0.041 0.000 2.440 134 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.218 134 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.218 134 G C 1.485 176.409 174.900 0.039 0.000 1.154 134 G CA 0.779 45.869 45.100 -0.016 0.000 0.767 134 G HN 0.506 nan 8.290 nan 0.000 0.552 135 E N 0.312 120.551 120.200 0.064 0.000 2.077 135 E HA -0.086 4.260 4.350 -0.007 0.000 0.193 135 E C 2.891 179.564 176.600 0.120 0.000 0.989 135 E CA 0.951 57.448 56.400 0.161 0.000 0.800 135 E CB -0.460 29.429 29.700 0.315 0.000 0.746 135 E HN 0.339 nan 8.360 nan 0.000 0.452 136 V N 1.762 121.539 119.914 -0.228 0.000 2.343 136 V HA -0.245 3.871 4.120 -0.007 0.000 0.247 136 V C 2.509 178.556 176.094 -0.078 0.000 1.051 136 V CA 1.779 63.822 62.300 -0.428 0.000 1.036 136 V CB -0.917 30.515 31.823 -0.652 0.000 0.654 136 V HN 0.237 nan 8.190 nan 0.000 0.451 137 A N -0.043 122.763 122.820 -0.024 0.000 1.940 137 A HA -0.267 4.049 4.320 -0.007 0.000 0.219 137 A C 1.983 179.604 177.584 0.061 0.000 1.176 137 A CA 2.087 54.151 52.037 0.046 0.000 0.631 137 A CB -0.643 18.429 19.000 0.121 0.000 0.814 137 A HN 0.535 nan 8.150 nan 0.000 0.446 138 D N 0.196 120.641 120.400 0.075 0.000 2.104 138 D HA -0.130 4.506 4.640 -0.007 0.000 0.194 138 D C 1.414 177.760 176.300 0.077 0.000 0.994 138 D CA 1.617 55.665 54.000 0.080 0.000 0.830 138 D CB -0.459 40.400 40.800 0.099 0.000 0.959 138 D HN 0.398 nan 8.370 nan 0.000 0.452 139 D N -0.073 120.404 120.400 0.128 0.000 2.117 139 D HA -0.057 4.579 4.640 -0.007 0.000 0.197 139 D C 2.225 178.516 176.300 -0.016 0.000 0.987 139 D CA 0.375 54.439 54.000 0.106 0.000 0.829 139 D CB -0.221 40.759 40.800 0.300 0.000 0.961 139 D HN 0.250 nan 8.370 nan 0.000 0.460 140 I N 0.426 121.002 120.570 0.009 0.000 2.226 140 I HA -0.221 3.945 4.170 -0.007 0.000 0.245 140 I C 2.418 178.518 176.117 -0.028 0.000 1.100 140 I CA 0.914 62.190 61.300 -0.041 0.000 1.374 140 I CB -0.128 37.882 38.000 0.016 0.000 1.057 140 I HN -0.067 nan 8.210 nan 0.000 0.413 141 R N 0.332 120.837 120.500 0.008 0.000 2.091 141 R HA -0.140 4.196 4.340 -0.007 0.000 0.238 141 R C 2.515 178.816 176.300 0.002 0.000 1.136 141 R CA 1.765 57.875 56.100 0.017 0.000 0.959 141 R CB -0.390 29.928 30.300 0.031 0.000 0.856 141 R HN 0.306 nan 8.270 nan 0.000 0.437 142 S N 0.955 116.649 115.700 -0.010 0.000 2.368 142 S HA -0.103 4.363 4.470 -0.007 0.000 0.225 142 S C 1.975 176.553 174.600 -0.037 0.000 1.030 142 S CA 1.122 59.311 58.200 -0.019 0.000 0.999 142 S CB -0.154 63.034 63.200 -0.020 0.000 0.844 142 S HN 0.220 nan 8.310 nan 0.000 0.459 143 I N 1.118 121.633 120.570 -0.091 0.000 2.315 143 I HA -0.143 4.023 4.170 -0.007 0.000 0.248 143 I C 1.983 178.108 176.117 0.014 0.000 1.117 143 I CA 0.984 62.221 61.300 -0.105 0.000 1.404 143 I CB -0.355 37.462 38.000 -0.306 0.000 1.071 143 I HN 0.229 nan 8.210 nan 0.000 0.419 144 I N 0.655 121.237 120.570 0.019 0.000 2.163 144 I HA -0.318 3.848 4.170 -0.007 0.000 0.243 144 I C 2.068 178.221 176.117 0.060 0.000 1.085 144 I CA 1.423 62.764 61.300 0.069 0.000 1.347 144 I CB -0.453 37.577 38.000 0.050 0.000 1.044 144 I HN 0.233 nan 8.210 nan 0.000 0.408 145 D N 0.346 120.765 120.400 0.032 0.000 2.117 145 D HA -0.226 4.410 4.640 -0.007 0.000 0.197 145 D C 2.032 178.348 176.300 0.026 0.000 0.987 145 D CA 1.270 55.283 54.000 0.021 0.000 0.829 145 D CB -0.173 40.634 40.800 0.012 0.000 0.961 145 D HN 0.440 nan 8.370 nan 0.000 0.460 146 E N -0.928 119.297 120.200 0.041 0.000 2.051 146 E HA -0.127 4.219 4.350 -0.007 0.000 0.189 146 E C 1.795 178.456 176.600 0.103 0.000 0.979 146 E CA 0.428 56.860 56.400 0.054 0.000 0.803 146 E CB -0.043 29.681 29.700 0.041 0.000 0.761 146 E HN 0.182 nan 8.360 nan 0.000 0.451 147 F N 1.333 121.265 119.950 -0.030 0.000 2.473 147 F HA 0.079 4.602 4.527 -0.007 0.000 0.294 147 F C 0.179 175.976 175.800 -0.006 0.000 1.103 147 F CA 1.126 59.116 58.000 -0.018 0.000 1.442 147 F CB 0.413 39.403 39.000 -0.018 0.000 1.097 147 F HN -0.038 nan 8.300 nan 0.000 0.547 148 D N 0.886 121.269 120.400 -0.029 0.000 2.746 148 D HA -0.145 4.491 4.640 -0.007 0.000 0.241 148 D C -2.543 173.658 176.300 -0.165 0.000 1.140 148 D CA 0.274 54.215 54.000 -0.098 0.000 0.707 148 D CB -0.681 40.041 40.800 -0.129 0.000 1.034 148 D HN 0.163 nan 8.370 nan 0.000 0.423 149 P HA 0.082 nan 4.420 nan 0.000 0.272 149 P C 0.987 178.312 177.300 0.042 0.000 1.223 149 P CA -0.040 63.115 63.100 0.093 0.000 0.784 149 P CB 0.918 32.811 31.700 0.321 0.000 0.923 150 T N -0.726 113.853 114.554 0.042 0.000 3.057 150 T HA 0.234 4.580 4.350 -0.007 0.000 0.254 150 T C 0.483 175.226 174.700 0.072 0.000 1.094 150 T CA 0.236 62.361 62.100 0.041 0.000 1.088 150 T CB -0.145 68.739 68.868 0.026 0.000 0.934 150 T HN 0.289 nan 8.240 nan 0.000 0.497 151 L N 0.907 122.194 121.223 0.108 0.000 2.513 151 L HA 0.693 5.029 4.340 -0.007 0.000 0.261 151 L C -1.732 175.213 176.870 0.126 0.000 0.945 151 L CA -1.010 53.894 54.840 0.106 0.000 0.848 151 L CB 2.408 44.535 42.059 0.113 0.000 1.334 151 L HN -0.059 nan 8.230 nan 0.000 0.407 152 V N 4.934 124.897 119.914 0.081 0.000 2.495 152 V HA 0.741 4.857 4.120 -0.007 0.000 0.298 152 V C -0.668 175.422 176.094 -0.007 0.000 1.031 152 V CA -0.603 61.732 62.300 0.059 0.000 0.871 152 V CB 2.015 33.856 31.823 0.030 0.000 0.988 152 V HN 0.552 nan 8.190 nan 0.000 0.432 153 V N 3.743 123.644 119.914 -0.022 0.000 2.604 153 V HA 0.760 4.876 4.120 -0.007 0.000 0.305 153 V C -0.006 175.888 176.094 -0.333 0.000 1.043 153 V CA -0.176 62.023 62.300 -0.168 0.000 0.888 153 V CB 1.972 33.660 31.823 -0.225 0.000 0.995 153 V HN 0.972 nan 8.190 nan 0.000 0.429 154 T N 2.329 116.457 114.554 -0.710 0.000 2.618 154 T HA 0.457 4.803 4.350 -0.007 0.000 0.286 154 T C -0.480 173.144 174.700 -1.792 0.000 1.027 154 T CA -0.160 61.246 62.100 -1.156 0.000 1.063 154 T CB 1.490 70.007 68.868 -0.585 0.000 1.440 154 T HN 1.050 nan 8.240 nan 0.000 0.505 155 C N 1.501 119.938 119.300 -1.439 0.000 2.466 155 C HA 0.876 5.332 4.460 -0.007 0.000 0.379 155 C C 2.023 176.665 174.990 -0.580 0.000 1.251 155 C CA -0.095 58.207 59.018 -1.194 0.000 2.263 155 C CB -0.369 27.081 27.740 -0.483 0.000 2.511 155 C HN 0.917 nan 8.230 nan 0.000 0.573 156 A N 2.525 125.149 122.820 -0.328 0.000 2.119 156 A HA 0.424 4.740 4.320 -0.007 0.000 0.217 156 A C 1.899 179.370 177.584 -0.187 0.000 1.153 156 A CA 1.433 53.345 52.037 -0.209 0.000 0.692 156 A CB -1.022 17.914 19.000 -0.107 0.000 0.799 156 A HN 2.798 nan 8.150 nan 0.000 0.458 157 A N -1.454 121.293 122.820 -0.121 0.000 2.869 157 A HA -0.172 4.144 4.320 -0.007 0.000 0.280 157 A C 0.265 177.741 177.584 -0.180 0.000 1.458 157 A CA 0.781 52.760 52.037 -0.097 0.000 0.776 157 A CB -2.689 16.255 19.000 -0.093 0.000 1.028 157 A HN 0.563 nan 8.150 nan 0.000 0.547 158 I N -0.761 119.709 120.570 -0.166 0.000 2.683 158 I HA 0.322 4.488 4.170 -0.007 0.000 0.286 158 I C 1.694 177.586 176.117 -0.375 0.000 1.175 158 I CA 1.807 62.997 61.300 -0.183 0.000 1.429 158 I CB 0.485 38.444 38.000 -0.069 0.000 1.371 158 I HN 1.286 nan 8.210 nan 0.000 0.569 159 G N 3.662 112.305 108.800 -0.263 0.000 2.232 159 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.226 159 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.226 159 G C 0.389 175.173 174.900 -0.193 0.000 0.996 159 G CA 0.099 45.055 45.100 -0.240 0.000 0.626 159 G HN 0.747 nan 8.290 nan 0.000 0.509 160 E N -0.401 119.667 120.200 -0.221 0.000 2.791 160 E HA -0.259 4.087 4.350 -0.007 0.000 0.271 160 E C 0.375 176.918 176.600 -0.094 0.000 1.044 160 E CA 0.795 57.119 56.400 -0.125 0.000 0.814 160 E CB -1.449 28.206 29.700 -0.074 0.000 1.400 160 E HN 0.841 nan 8.360 nan 0.000 0.423 161 H N 0.355 119.275 119.070 -0.251 0.000 2.964 161 H HA 0.009 4.562 4.556 -0.006 0.000 0.328 161 H C -1.613 173.675 175.328 -0.067 0.000 1.030 161 H CA -1.015 54.944 56.048 -0.149 0.000 1.445 161 H CB 1.069 30.672 29.762 -0.265 0.000 1.449 161 H HN -0.099 nan 8.280 nan 0.000 0.581 162 P HA -0.132 nan 4.420 nan 0.000 0.216 162 P C 0.912 178.263 177.300 0.084 0.000 1.150 162 P CA 1.145 64.245 63.100 0.000 0.000 0.837 162 P CB 0.434 32.093 31.700 -0.068 0.000 0.786 163 D N -2.052 118.503 120.400 0.258 0.000 2.178 163 D HA -0.136 4.500 4.640 -0.007 0.000 0.202 163 D C 1.949 178.240 176.300 -0.015 0.000 0.974 163 D CA 1.040 54.919 54.000 -0.201 0.000 0.841 163 D CB -0.700 39.751 40.800 -0.581 0.000 0.953 163 D HN 0.399 nan 8.370 nan 0.000 0.478 164 H N 0.662 119.687 119.070 -0.075 0.000 2.357 164 H HA -0.000 4.552 4.556 -0.007 0.000 0.301 164 H C 1.832 177.089 175.328 -0.118 0.000 1.082 164 H CA 0.792 56.765 56.048 -0.125 0.000 1.342 164 H CB 0.393 30.069 29.762 -0.143 0.000 1.389 164 H HN 0.261 nan 8.280 nan 0.000 0.511 165 E N 0.735 120.963 120.200 0.047 0.000 2.077 165 E HA -0.118 4.228 4.350 -0.007 0.000 0.193 165 E C 2.459 179.019 176.600 -0.067 0.000 0.989 165 E CA 0.670 57.044 56.400 -0.043 0.000 0.800 165 E CB 0.017 29.697 29.700 -0.033 0.000 0.746 165 E HN 0.378 nan 8.360 nan 0.000 0.452 166 A N 0.879 123.699 122.820 0.000 0.000 1.902 166 A HA -0.172 4.144 4.320 -0.007 0.000 0.217 166 A C 2.370 179.926 177.584 -0.047 0.000 1.181 166 A CA 1.826 53.873 52.037 0.017 0.000 0.623 166 A CB -0.817 18.275 19.000 0.154 0.000 0.818 166 A HN 0.165 nan 8.150 nan 0.000 0.443 167 T N -0.711 113.837 114.554 -0.012 0.000 2.674 167 T HA -0.156 4.190 4.350 -0.007 0.000 0.265 167 T C 2.104 176.667 174.700 -0.228 0.000 1.039 167 T CA 1.497 63.529 62.100 -0.113 0.000 1.150 167 T CB -0.254 68.542 68.868 -0.120 0.000 0.864 167 T HN 0.568 nan 8.240 nan 0.000 0.427 168 R N 0.939 121.281 120.500 -0.263 0.000 2.070 168 R HA -0.153 4.183 4.340 -0.007 0.000 0.233 168 R C 1.911 177.944 176.300 -0.445 0.000 1.137 168 R CA 2.086 57.976 56.100 -0.350 0.000 0.945 168 R CB -0.394 29.712 30.300 -0.324 0.000 0.845 168 R HN 0.268 nan 8.270 nan 0.000 0.430 169 D N 0.394 120.521 120.400 -0.455 0.000 2.104 169 D HA -0.139 4.497 4.640 -0.007 0.000 0.194 169 D C 1.786 177.504 176.300 -0.969 0.000 0.994 169 D CA 1.662 55.207 54.000 -0.759 0.000 0.830 169 D CB -0.390 40.082 40.800 -0.546 0.000 0.959 169 D HN 0.420 nan 8.370 nan 0.000 0.452 170 A N 0.986 123.517 122.820 -0.483 0.000 1.902 170 A HA -0.069 4.247 4.320 -0.007 0.000 0.217 170 A C 2.316 179.766 177.584 -0.223 0.000 1.181 170 A CA 2.364 54.250 52.037 -0.251 0.000 0.623 170 A CB -0.832 18.081 19.000 -0.147 0.000 0.818 170 A HN 0.239 nan 8.150 nan 0.000 0.443 171 A N -0.228 122.434 122.820 -0.263 0.000 1.908 171 A HA -0.065 4.251 4.320 -0.007 0.000 0.218 171 A C 2.176 179.610 177.584 -0.251 0.000 1.181 171 A CA 1.523 53.435 52.037 -0.207 0.000 0.627 171 A CB -0.597 18.269 19.000 -0.222 0.000 0.818 171 A HN 0.487 nan 8.150 nan 0.000 0.445 172 L N -1.702 119.233 121.223 -0.480 0.000 2.017 172 L HA -0.180 4.156 4.340 -0.007 0.000 0.208 172 L C 2.548 179.275 176.870 -0.240 0.000 1.073 172 L CA 1.338 55.796 54.840 -0.636 0.000 0.745 172 L CB -0.728 40.568 42.059 -1.272 0.000 0.894 172 L HN 0.352 nan 8.230 nan 0.000 0.432 173 F N 0.365 120.249 119.950 -0.111 0.000 2.102 173 F HA -0.165 4.358 4.527 -0.006 0.000 0.298 173 F C 2.683 178.547 175.800 0.105 0.000 1.105 173 F CA 0.897 58.955 58.000 0.097 0.000 1.239 173 F CB -1.451 37.573 39.000 0.041 0.000 0.991 173 F HN 0.012 nan 8.300 nan 0.000 0.474 174 A N 0.176 123.122 122.820 0.211 0.000 1.873 174 A HA -0.187 4.129 4.320 -0.007 0.000 0.215 174 A C 2.307 179.961 177.584 0.117 0.000 1.186 174 A CA 2.552 54.666 52.037 0.128 0.000 0.616 174 A CB -1.453 17.586 19.000 0.065 0.000 0.823 174 A HN 0.442 nan 8.150 nan 0.000 0.442 175 T N -2.948 111.666 114.554 0.100 0.000 2.821 175 T HA -0.212 4.134 4.350 -0.007 0.000 0.267 175 T C 1.849 176.667 174.700 0.197 0.000 1.046 175 T CA 1.614 63.779 62.100 0.108 0.000 1.139 175 T CB -0.755 68.150 68.868 0.060 0.000 0.871 175 T HN 0.687 nan 8.240 nan 0.000 0.454 176 H N 1.362 120.537 119.070 0.175 0.000 2.321 176 H HA -0.060 4.492 4.556 -0.007 0.000 0.300 176 H C 2.231 177.646 175.328 0.145 0.000 1.087 176 H CA 1.708 57.894 56.048 0.231 0.000 1.319 176 H CB -0.007 30.016 29.762 0.436 0.000 1.379 176 H HN 0.537 nan 8.280 nan 0.000 0.501 177 E N 0.202 120.425 120.200 0.039 0.000 2.077 177 E HA -0.123 4.223 4.350 -0.007 0.000 0.193 177 E C 1.976 178.560 176.600 -0.027 0.000 0.989 177 E CA 0.707 57.069 56.400 -0.065 0.000 0.800 177 E CB 0.195 29.899 29.700 0.008 0.000 0.746 177 E HN 0.322 nan 8.360 nan 0.000 0.452 178 K N 0.602 121.019 120.400 0.027 0.000 2.444 178 K HA 0.001 4.317 4.320 -0.007 0.000 0.193 178 K C 0.314 176.934 176.600 0.033 0.000 1.024 178 K CA 0.026 56.330 56.287 0.027 0.000 1.077 178 K CB -0.044 32.479 32.500 0.039 0.000 0.833 178 K HN 0.022 nan 8.250 nan 0.000 0.517 179 N N 1.007 119.736 118.700 0.048 0.000 2.714 179 N HA -0.165 4.571 4.740 -0.007 0.000 0.253 179 N C -0.960 174.589 175.510 0.066 0.000 1.024 179 N CA 0.602 53.690 53.050 0.064 0.000 0.726 179 N CB -1.222 37.287 38.487 0.036 0.000 0.908 179 N HN 0.105 nan 8.380 nan 0.000 0.542 180 V N 0.066 120.027 119.914 0.078 0.000 2.555 180 V HA 0.847 4.963 4.120 -0.007 0.000 0.302 180 V C -2.165 173.975 176.094 0.077 0.000 1.038 180 V CA -1.786 60.555 62.300 0.070 0.000 0.887 180 V CB 1.790 33.651 31.823 0.064 0.000 0.991 180 V HN 0.091 nan 8.190 nan 0.000 0.434 181 P HA 0.272 nan 4.420 nan 0.000 0.268 181 P C -0.888 176.443 177.300 0.050 0.000 1.205 181 P CA 0.238 63.377 63.100 0.065 0.000 0.771 181 P CB 1.089 32.825 31.700 0.059 0.000 0.858 182 V N 4.208 124.144 119.914 0.037 0.000 2.876 182 V HA 0.588 4.704 4.120 -0.007 0.000 0.312 182 V C -0.723 175.361 176.094 -0.018 0.000 1.085 182 V CA -0.762 61.532 62.300 -0.009 0.000 0.945 182 V CB 2.047 33.842 31.823 -0.046 0.000 1.017 182 V HN 0.467 nan 8.190 nan 0.000 0.428 183 R N 4.998 125.464 120.500 -0.057 0.000 2.795 183 R HA 0.700 5.036 4.340 -0.007 0.000 0.275 183 R C -1.612 174.606 176.300 -0.138 0.000 0.981 183 R CA -0.849 55.223 56.100 -0.046 0.000 0.917 183 R CB 2.325 32.608 30.300 -0.029 0.000 1.202 183 R HN 0.589 nan 8.270 nan 0.000 0.469 184 L N 1.912 123.099 121.223 -0.060 0.000 2.329 184 L HA 0.552 4.888 4.340 -0.007 0.000 0.279 184 L C -0.634 176.260 176.870 0.041 0.000 1.014 184 L CA -0.939 53.809 54.840 -0.153 0.000 0.814 184 L CB 0.917 42.924 42.059 -0.087 0.000 1.257 184 L HN 0.609 nan 8.230 nan 0.000 0.424 185 W N 1.245 122.542 121.300 -0.004 0.000 2.283 185 W HA 0.459 5.116 4.660 -0.005 0.000 0.341 185 W C 0.078 176.736 176.519 0.231 0.000 1.206 185 W CA -1.287 56.073 57.345 0.024 0.000 1.294 185 W CB 0.206 29.621 29.460 -0.076 0.000 1.154 185 W HN 0.505 nan 8.180 nan 0.000 0.613 186 E N 1.799 122.345 120.200 0.577 0.000 2.217 186 E HA 0.014 4.360 4.350 -0.007 0.000 0.279 186 E C -0.747 176.160 176.600 0.512 0.000 1.068 186 E CA -0.398 56.339 56.400 0.562 0.000 0.882 186 E CB 0.199 30.127 29.700 0.381 0.000 1.039 186 E HN 0.394 nan 8.360 nan 0.000 0.418 187 D N 4.433 125.111 120.400 0.464 0.000 2.434 187 D HA 0.120 4.756 4.640 -0.007 0.000 0.252 187 D C -0.449 176.031 176.300 0.300 0.000 1.185 187 D CA 0.457 54.728 54.000 0.453 0.000 0.886 187 D CB 0.516 41.505 40.800 0.317 0.000 1.148 187 D HN 0.312 nan 8.370 nan 0.000 0.483 188 L N 4.442 125.808 121.223 0.239 0.000 2.342 188 L HA 0.387 4.723 4.340 -0.007 0.000 0.271 188 L C -1.469 175.455 176.870 0.090 0.000 1.008 188 L CA -1.842 53.061 54.840 0.105 0.000 0.818 188 L CB 2.280 44.379 42.059 0.067 0.000 1.296 188 L HN 0.307 nan 8.230 nan 0.000 0.427 189 P HA -0.050 nan 4.420 nan 0.000 0.249 189 P C 1.030 178.217 177.300 -0.188 0.000 1.229 189 P CA 0.480 63.550 63.100 -0.050 0.000 0.788 189 P CB 0.139 31.843 31.700 0.008 0.000 1.072 190 Y N 1.984 122.098 120.300 -0.310 0.000 2.096 190 Y HA -0.260 4.286 4.550 -0.007 0.000 0.278 190 Y C 2.791 178.177 175.900 -0.856 0.000 1.192 190 Y CA 2.021 59.639 58.100 -0.802 0.000 1.143 190 Y CB -1.661 36.578 38.460 -0.369 0.000 0.963 190 Y HN 0.020 nan 8.280 nan 0.000 0.505 191 A N -0.710 121.971 122.820 -0.231 0.000 2.178 191 A HA -0.090 4.226 4.320 -0.007 0.000 0.218 191 A C 2.270 179.723 177.584 -0.218 0.000 1.157 191 A CA 1.489 53.420 52.037 -0.177 0.000 0.689 191 A CB -0.967 17.995 19.000 -0.064 0.000 0.787 191 A HN 0.310 nan 8.150 nan 0.000 0.465 192 V N -1.162 118.580 119.914 -0.286 0.000 2.809 192 V HA -0.144 3.972 4.120 -0.007 0.000 0.256 192 V C 1.601 177.770 176.094 0.125 0.000 1.080 192 V CA 1.834 64.108 62.300 -0.044 0.000 1.102 192 V CB -0.884 30.969 31.823 0.049 0.000 0.705 192 V HN 0.810 nan 8.190 nan 0.000 0.475 193 F N -2.178 117.796 119.950 0.040 0.000 2.724 193 F HA 0.595 5.118 4.527 -0.007 0.000 0.310 193 F C 0.251 176.089 175.800 0.064 0.000 1.107 193 F CA -0.851 57.176 58.000 0.045 0.000 1.218 193 F CB 0.168 39.179 39.000 0.018 0.000 1.042 193 F HN -0.195 nan 8.300 nan 0.000 0.540 194 K N 0.528 120.894 120.400 -0.056 0.000 2.395 194 K HA 0.328 4.644 4.320 -0.007 0.000 0.247 194 K C 0.916 177.531 176.600 0.026 0.000 0.973 194 K CA 0.203 56.486 56.287 -0.007 0.000 0.828 194 K CB 1.823 34.277 32.500 -0.077 0.000 1.272 194 K HN 0.040 nan 8.250 nan 0.000 0.439 195 S N -0.176 115.543 115.700 0.031 0.000 2.382 195 S HA -0.084 4.382 4.470 -0.007 0.000 0.228 195 S C 1.316 175.943 174.600 0.044 0.000 1.027 195 S CA 1.783 60.007 58.200 0.039 0.000 0.991 195 S CB -0.232 62.983 63.200 0.023 0.000 0.823 195 S HN 0.973 nan 8.310 nan 0.000 0.469 196 G N 0.576 109.387 108.800 0.018 0.000 2.238 196 G HA2 -0.002 3.954 3.960 -0.007 0.000 0.217 196 G HA3 -0.002 3.954 3.960 -0.007 0.000 0.217 196 G C 0.225 175.078 174.900 -0.078 0.000 0.996 196 G CA -0.027 45.086 45.100 0.022 0.000 0.632 196 G HN 1.346 nan 8.290 nan 0.000 0.503 197 A N 0.275 123.050 122.820 -0.075 0.000 2.401 197 A HA 0.780 5.096 4.320 -0.007 0.000 0.259 197 A C 0.556 178.055 177.584 -0.143 0.000 1.103 197 A CA 0.494 52.459 52.037 -0.121 0.000 0.789 197 A CB 0.779 19.734 19.000 -0.075 0.000 1.035 197 A HN 1.912 nan 8.150 nan 0.000 0.491 198 V N -0.135 119.664 119.914 -0.192 0.000 2.962 198 V HA 0.795 4.911 4.120 -0.007 0.000 0.313 198 V C -0.644 175.361 176.094 -0.147 0.000 1.099 198 V CA -0.905 61.290 62.300 -0.175 0.000 0.971 198 V CB 1.795 33.486 31.823 -0.222 0.000 1.028 198 V HN 0.885 nan 8.190 nan 0.000 0.430 199 E N 2.300 122.432 120.200 -0.114 0.000 2.092 199 E HA 0.615 4.961 4.350 -0.007 0.000 0.271 199 E C -0.953 175.596 176.600 -0.086 0.000 0.919 199 E CA -0.362 55.988 56.400 -0.083 0.000 0.760 199 E CB 1.075 30.742 29.700 -0.055 0.000 1.106 199 E HN 0.790 nan 8.360 nan 0.000 0.408 200 L N 5.115 126.293 121.223 -0.075 0.000 2.416 200 L HA 0.547 4.883 4.340 -0.007 0.000 0.262 200 L C -1.752 175.128 176.870 0.016 0.000 1.093 200 L CA -2.327 52.472 54.840 -0.069 0.000 0.801 200 L CB 0.563 42.588 42.059 -0.057 0.000 1.191 200 L HN 0.528 nan 8.230 nan 0.000 0.459 201 P HA 0.020 nan 4.420 nan 0.000 0.269 201 P C -0.904 176.564 177.300 0.280 0.000 1.215 201 P CA -0.440 62.780 63.100 0.200 0.000 0.780 201 P CB 0.372 32.258 31.700 0.310 0.000 0.898 202 Q N 1.281 121.201 119.800 0.200 0.000 2.315 202 Q HA 0.288 4.624 4.340 -0.007 0.000 0.289 202 Q C 1.188 177.218 176.000 0.051 0.000 1.044 202 Q CA 1.816 57.682 55.803 0.105 0.000 0.920 202 Q CB -0.567 28.210 28.738 0.065 0.000 1.214 202 Q HN 0.780 nan 8.270 nan 0.000 0.392 203 G N 2.360 111.116 108.800 -0.073 0.000 2.213 203 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.226 203 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.226 203 G C -0.355 174.248 174.900 -0.495 0.000 0.992 203 G CA -0.115 44.797 45.100 -0.312 0.000 0.632 203 G HN 0.483 nan 8.290 nan 0.000 0.511 204 F N 1.143 121.050 119.950 -0.072 0.000 2.492 204 F HA 0.853 5.376 4.527 -0.006 0.000 0.327 204 F C 0.711 176.462 175.800 -0.081 0.000 1.079 204 F CA -0.599 57.346 58.000 -0.092 0.000 0.967 204 F CB 1.837 40.774 39.000 -0.105 0.000 1.169 204 F HN 0.410 nan 8.300 nan 0.000 0.472 205 R N 1.480 122.049 120.500 0.115 0.000 2.739 205 R HA 0.725 5.061 4.340 -0.007 0.000 0.271 205 R C -2.194 174.116 176.300 0.017 0.000 1.010 205 R CA -1.051 55.067 56.100 0.030 0.000 0.897 205 R CB 1.359 31.660 30.300 0.002 0.000 1.236 205 R HN 0.600 nan 8.270 nan 0.000 0.466 206 L N 1.660 122.860 121.223 -0.040 0.000 2.349 206 L HA 0.463 4.799 4.340 -0.007 0.000 0.275 206 L C 0.984 177.884 176.870 0.051 0.000 1.115 206 L CA -0.277 54.548 54.840 -0.025 0.000 0.820 206 L CB 1.307 43.240 42.059 -0.209 0.000 1.135 206 L HN 0.946 nan 8.230 nan 0.000 0.445 207 G N 1.514 110.387 108.800 0.121 0.000 2.509 207 G HA2 0.255 4.211 3.960 -0.007 0.000 0.269 207 G HA3 0.255 4.211 3.960 -0.007 0.000 0.269 207 G C -0.324 174.703 174.900 0.212 0.000 1.416 207 G CA -0.496 44.682 45.100 0.130 0.000 1.052 207 G HN 0.557 nan 8.290 nan 0.000 0.542 208 S N -0.275 115.522 115.700 0.160 0.000 2.564 208 S HA 0.466 4.932 4.470 -0.007 0.000 0.278 208 S C 0.782 175.475 174.600 0.155 0.000 1.333 208 S CA -0.139 58.159 58.200 0.164 0.000 1.048 208 S CB 1.072 64.326 63.200 0.089 0.000 0.900 208 S HN 0.913 nan 8.310 nan 0.000 0.505 209 A N 2.175 125.066 122.820 0.118 0.000 2.483 209 A HA 0.302 4.618 4.320 -0.007 0.000 0.238 209 A C 0.075 177.553 177.584 -0.177 0.000 1.070 209 A CA -0.274 51.617 52.037 -0.244 0.000 0.770 209 A CB 0.041 18.843 19.000 -0.329 0.000 1.008 209 A HN 0.823 nan 8.150 nan 0.000 0.497 210 D N 0.537 120.788 120.400 -0.249 0.000 2.278 210 D HA 0.491 5.127 4.640 -0.007 0.000 0.245 210 D C -1.094 175.093 176.300 -0.188 0.000 1.052 210 D CA -0.291 53.622 54.000 -0.145 0.000 0.834 210 D CB 1.500 42.254 40.800 -0.078 0.000 1.194 210 D HN 0.229 nan 8.370 nan 0.000 0.481 211 V N 3.952 123.789 119.914 -0.129 0.000 2.357 211 V HA 0.348 4.464 4.120 -0.007 0.000 0.284 211 V C 0.389 176.436 176.094 -0.080 0.000 1.018 211 V CA -0.766 61.458 62.300 -0.126 0.000 0.841 211 V CB 0.931 32.682 31.823 -0.121 0.000 0.991 211 V HN 0.757 nan 8.190 nan 0.000 0.437 212 S N 3.613 119.273 115.700 -0.067 0.000 2.614 212 S HA 0.469 4.935 4.470 -0.007 0.000 0.265 212 S C 0.137 174.706 174.600 -0.052 0.000 1.303 212 S CA -0.446 57.733 58.200 -0.036 0.000 1.000 212 S CB 1.493 64.692 63.200 -0.002 0.000 0.935 212 S HN 0.677 nan 8.310 nan 0.000 0.551 213 S N 0.898 116.581 115.700 -0.028 0.000 2.566 213 S HA 0.520 4.986 4.470 -0.007 0.000 0.324 213 S C -0.570 174.025 174.600 -0.009 0.000 1.081 213 S CA -0.672 57.515 58.200 -0.022 0.000 1.105 213 S CB 0.088 63.282 63.200 -0.011 0.000 0.981 213 S HN 1.248 nan 8.310 nan 0.000 0.464 214 V N 3.930 123.848 119.914 0.007 0.000 2.547 214 V HA 0.660 4.776 4.120 -0.007 0.000 0.299 214 V C -0.159 175.942 176.094 0.012 0.000 1.040 214 V CA -0.872 61.438 62.300 0.017 0.000 0.913 214 V CB 1.311 33.169 31.823 0.058 0.000 0.992 214 V HN 0.763 nan 8.190 nan 0.000 0.449 215 K N 4.992 125.383 120.400 -0.015 0.000 2.355 215 K HA 0.269 4.585 4.320 -0.007 0.000 0.270 215 K C -1.526 175.043 176.600 -0.052 0.000 1.003 215 K CA -1.060 55.209 56.287 -0.028 0.000 0.957 215 K CB 0.968 33.447 32.500 -0.036 0.000 0.939 215 K HN 0.610 nan 8.250 nan 0.000 0.482 216 P HA -0.165 nan 4.420 nan 0.000 0.217 216 P C -0.141 177.076 177.300 -0.139 0.000 1.148 216 P CA 1.377 64.416 63.100 -0.102 0.000 0.828 216 P CB 0.246 31.900 31.700 -0.076 0.000 0.783 220 S N 0.855 116.281 115.700 -0.456 0.000 2.368 220 S HA -0.208 4.258 4.470 -0.007 0.000 0.225 220 S C 1.642 176.134 174.600 -0.180 0.000 1.030 220 S CA 1.998 60.007 58.200 -0.319 0.000 0.999 220 S CB -0.104 62.982 63.200 -0.189 0.000 0.844 220 S HN 0.480 nan 8.310 nan 0.000 0.459 221 Q N 0.574 120.293 119.800 -0.135 0.000 2.079 221 Q HA -0.116 4.220 4.340 -0.007 0.000 0.200 221 Q C 2.228 178.255 176.000 0.044 0.000 0.974 221 Q CA 1.482 57.273 55.803 -0.019 0.000 0.840 221 Q CB -0.225 28.457 28.738 -0.092 0.000 0.898 221 Q HN 0.590 nan 8.270 nan 0.000 0.430 222 K N -0.354 120.017 120.400 -0.049 0.000 2.009 222 K HA -0.172 4.144 4.320 -0.007 0.000 0.210 222 K C 1.816 178.533 176.600 0.196 0.000 1.049 222 K CA 1.546 57.866 56.287 0.054 0.000 0.929 222 K CB -0.218 32.287 32.500 0.009 0.000 0.714 222 K HN 0.164 nan 8.250 nan 0.000 0.440 223 F N 2.022 121.838 119.950 -0.222 0.000 2.161 223 F HA -0.154 4.371 4.527 -0.004 0.000 0.300 223 F C 2.443 178.065 175.800 -0.298 0.000 1.089 223 F CA 1.180 58.916 58.000 -0.441 0.000 1.282 223 F CB -1.002 37.430 39.000 -0.947 0.000 1.010 223 F HN 0.228 nan 8.300 nan 0.000 0.485 224 Q N -0.343 119.451 119.800 -0.010 0.000 2.124 224 Q HA -0.132 4.204 4.340 -0.007 0.000 0.202 224 Q C 2.492 178.421 176.000 -0.118 0.000 0.977 224 Q CA 1.582 57.335 55.803 -0.084 0.000 0.850 224 Q CB -0.425 28.266 28.738 -0.078 0.000 0.901 224 Q HN 0.373 nan 8.270 nan 0.000 0.429 225 A N 0.246 123.092 122.820 0.042 0.000 1.898 225 A HA -0.129 4.187 4.320 -0.007 0.000 0.216 225 A C 2.323 179.961 177.584 0.090 0.000 1.181 225 A CA 1.184 53.251 52.037 0.051 0.000 0.620 225 A CB -0.675 18.426 19.000 0.169 0.000 0.819 225 A HN 0.214 nan 8.150 nan 0.000 0.442 226 V N 0.430 120.480 119.914 0.226 0.000 2.332 226 V HA -0.298 3.818 4.120 -0.007 0.000 0.248 226 V C 2.285 178.548 176.094 0.282 0.000 1.055 226 V CA 2.323 64.835 62.300 0.353 0.000 1.038 226 V CB -0.895 31.167 31.823 0.398 0.000 0.651 226 V HN 0.656 nan 8.190 nan 0.000 0.450 227 E N -0.393 119.926 120.200 0.199 0.000 2.333 227 E HA -0.223 4.123 4.350 -0.007 0.000 0.198 227 E C 2.295 178.891 176.600 -0.008 0.000 1.007 227 E CA 0.573 57.041 56.400 0.113 0.000 0.845 227 E CB -0.139 29.616 29.700 0.092 0.000 0.766 227 E HN 0.420 nan 8.360 nan 0.000 0.507 228 R N -0.121 120.312 120.500 -0.112 0.000 2.189 228 R HA -0.083 4.253 4.340 -0.007 0.000 0.223 228 R C 0.282 176.421 176.300 -0.267 0.000 1.092 228 R CA 0.724 56.682 56.100 -0.235 0.000 0.989 228 R CB -0.173 29.915 30.300 -0.352 0.000 0.876 228 R HN 0.191 nan 8.270 nan 0.000 0.457 229 Y N 0.569 120.845 120.300 -0.040 0.000 2.830 229 Y HA 0.110 4.656 4.550 -0.007 0.000 0.371 229 Y C 1.329 177.178 175.900 -0.084 0.000 1.246 229 Y CA -0.337 57.719 58.100 -0.073 0.000 1.890 229 Y CB -0.195 38.214 38.460 -0.084 0.000 1.995 229 Y HN -0.005 nan 8.280 nan 0.000 0.430 230 S N 0.003 115.716 115.700 0.021 0.000 2.374 230 S HA -0.286 4.180 4.470 -0.007 0.000 0.227 230 S C 2.276 176.872 174.600 -0.007 0.000 1.037 230 S CA 1.882 60.084 58.200 0.003 0.000 1.024 230 S CB -0.387 62.810 63.200 -0.005 0.000 0.861 230 S HN 0.783 nan 8.310 nan 0.000 0.456 231 S N 0.764 116.443 115.700 -0.035 0.000 2.442 231 S HA -0.056 4.410 4.470 -0.007 0.000 0.236 231 S C 0.946 175.490 174.600 -0.093 0.000 1.007 231 S CA 0.525 58.679 58.200 -0.076 0.000 0.965 231 S CB -0.207 62.865 63.200 -0.213 0.000 0.773 231 S HN 0.321 nan 8.310 nan 0.000 0.504 235 L N 0.790 122.000 121.223 -0.022 0.000 2.017 235 L HA -0.009 4.327 4.340 -0.007 0.000 0.208 235 L C 2.069 178.889 176.870 -0.082 0.000 1.073 235 L CA 2.399 57.222 54.840 -0.029 0.000 0.745 235 L CB -0.405 41.682 42.059 0.048 0.000 0.894 235 L HN 0.385 nan 8.230 nan 0.000 0.432 236 L N -0.903 120.258 121.223 -0.103 0.000 2.156 236 L HA -0.123 4.214 4.340 -0.007 0.000 0.208 236 L C 2.179 178.942 176.870 -0.178 0.000 1.095 236 L CA 0.662 55.413 54.840 -0.147 0.000 0.770 236 L CB -0.600 41.353 42.059 -0.176 0.000 0.914 236 L HN 0.323 nan 8.230 nan 0.000 0.439 237 N N 0.051 118.643 118.700 -0.180 0.000 2.331 237 N HA -0.029 4.707 4.740 -0.007 0.000 0.180 237 N C 1.099 176.525 175.510 -0.141 0.000 1.019 237 N CA 1.025 53.962 53.050 -0.188 0.000 0.881 237 N CB 0.016 38.400 38.487 -0.172 0.000 0.972 237 N HN 0.377 nan 8.380 nan 0.000 0.435 238 G N -0.230 108.496 108.800 -0.123 0.000 2.697 238 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.240 238 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.240 238 G C 0.561 175.406 174.900 -0.092 0.000 1.346 238 G CA 0.391 45.423 45.100 -0.114 0.000 0.887 238 G HN 0.393 nan 8.290 nan 0.000 0.569 239 S N -0.652 114.996 115.700 -0.085 0.000 2.650 239 S HA 0.217 4.683 4.470 -0.007 0.000 0.219 239 S C 1.121 175.687 174.600 -0.057 0.000 0.960 239 S CA 1.424 59.584 58.200 -0.067 0.000 0.925 239 S CB 0.368 63.530 63.200 -0.064 0.000 0.775 239 S HN 0.588 nan 8.310 nan 0.000 0.525 240 E N 1.104 121.267 120.200 -0.062 0.000 2.511 240 E HA 0.177 4.523 4.350 -0.007 0.000 0.209 240 E C -0.366 176.203 176.600 -0.050 0.000 0.986 240 E CA -0.197 56.174 56.400 -0.049 0.000 0.974 240 E CB -0.268 29.406 29.700 -0.043 0.000 1.030 240 E HN 0.626 nan 8.360 nan 0.000 0.490 241 N N 2.527 121.186 118.700 -0.068 0.000 2.727 241 N HA -0.191 4.545 4.740 -0.007 0.000 0.249 241 N C -0.247 175.212 175.510 -0.085 0.000 1.048 241 N CA 0.768 53.771 53.050 -0.078 0.000 0.714 241 N CB -0.933 37.524 38.487 -0.050 0.000 0.959 241 N HN 0.218 nan 8.380 nan 0.000 0.544 242 N N -0.428 118.209 118.700 -0.104 0.000 2.451 242 N HA 0.092 4.828 4.740 -0.007 0.000 0.271 242 N C 0.781 176.210 175.510 -0.136 0.000 1.410 242 N CA -0.480 52.520 53.050 -0.083 0.000 0.884 242 N CB 0.002 38.467 38.487 -0.037 0.000 1.332 242 N HN 0.237 nan 8.380 nan 0.000 0.498 243 L N 0.290 121.345 121.223 -0.281 0.000 1.989 243 L HA 0.044 4.380 4.340 -0.007 0.000 0.211 243 L C 1.323 177.975 176.870 -0.365 0.000 1.071 243 L CA 1.909 56.514 54.840 -0.393 0.000 0.749 243 L CB -0.655 41.008 42.059 -0.660 0.000 0.890 243 L HN 0.052 nan 8.230 nan 0.000 0.431 244 F N 0.058 119.854 119.950 -0.257 0.000 2.234 244 F HA -0.134 4.391 4.527 -0.003 0.000 0.299 244 F C 2.301 178.045 175.800 -0.092 0.000 1.087 244 F CA 1.074 58.830 58.000 -0.407 0.000 1.340 244 F CB -1.161 37.535 39.000 -0.506 0.000 1.031 244 F HN 0.188 nan 8.300 nan 0.000 0.500 245 D N -0.030 120.445 120.400 0.124 0.000 2.117 245 D HA -0.130 4.507 4.640 -0.007 0.000 0.197 245 D C 2.391 178.771 176.300 0.132 0.000 0.987 245 D CA 1.095 55.172 54.000 0.130 0.000 0.829 245 D CB -0.297 40.552 40.800 0.081 0.000 0.961 245 D HN 0.209 nan 8.370 nan 0.000 0.460 246 R N -0.063 120.488 120.500 0.085 0.000 2.075 246 R HA 0.024 4.361 4.340 -0.007 0.000 0.232 246 R C 2.503 178.911 176.300 0.179 0.000 1.126 246 R CA 0.512 56.676 56.100 0.107 0.000 0.963 246 R CB -0.237 30.097 30.300 0.057 0.000 0.858 246 R HN 0.228 nan 8.270 nan 0.000 0.435 247 L N 0.523 121.857 121.223 0.185 0.000 2.046 247 L HA -0.197 4.139 4.340 -0.007 0.000 0.208 247 L C 1.800 178.982 176.870 0.520 0.000 1.077 247 L CA 1.120 56.163 54.840 0.339 0.000 0.747 247 L CB -0.494 41.766 42.059 0.335 0.000 0.896 247 L HN 0.142 nan 8.230 nan 0.000 0.432 248 D N -0.113 120.577 120.400 0.483 0.000 2.117 248 D HA -0.210 4.426 4.640 -0.007 0.000 0.197 248 D C 2.092 178.572 176.300 0.299 0.000 0.987 248 D CA 1.186 55.461 54.000 0.458 0.000 0.829 248 D CB 0.026 41.035 40.800 0.348 0.000 0.961 248 D HN 0.215 nan 8.370 nan 0.000 0.460 249 E N -0.023 120.317 120.200 0.234 0.000 2.106 249 E HA -0.193 4.153 4.350 -0.007 0.000 0.192 249 E C 1.936 178.631 176.600 0.158 0.000 0.984 249 E CA 1.257 57.755 56.400 0.163 0.000 0.806 249 E CB -0.288 29.494 29.700 0.137 0.000 0.750 249 E HN 0.421 nan 8.360 nan 0.000 0.458 250 H N -0.494 118.647 119.070 0.119 0.000 2.357 250 H HA 0.066 4.618 4.556 -0.007 0.000 0.301 250 H C 1.770 177.125 175.328 0.046 0.000 1.082 250 H CA 2.135 58.235 56.048 0.087 0.000 1.342 250 H CB -0.305 29.520 29.762 0.104 0.000 1.389 250 H HN 0.215 nan 8.280 nan 0.000 0.511 251 A N 0.971 123.841 122.820 0.084 0.000 1.902 251 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 251 A C 2.442 179.976 177.584 -0.083 0.000 1.181 251 A CA 1.617 53.597 52.037 -0.095 0.000 0.623 251 A CB -0.685 18.205 19.000 -0.184 0.000 0.818 251 A HN 0.487 nan 8.150 nan 0.000 0.443 252 R N -0.473 120.029 120.500 0.004 0.000 2.081 252 R HA -0.177 4.159 4.340 -0.007 0.000 0.235 252 R C 2.363 178.626 176.300 -0.061 0.000 1.131 252 R CA 1.783 57.876 56.100 -0.012 0.000 0.960 252 R CB -0.336 29.982 30.300 0.030 0.000 0.856 252 R HN 0.720 nan 8.270 nan 0.000 0.436 253 Q N -0.079 119.677 119.800 -0.073 0.000 2.077 253 Q HA -0.165 4.171 4.340 -0.007 0.000 0.206 253 Q C 1.496 177.426 176.000 -0.117 0.000 0.989 253 Q CA 1.691 57.438 55.803 -0.093 0.000 0.853 253 Q CB -0.102 28.569 28.738 -0.112 0.000 0.907 253 Q HN 0.361 nan 8.270 nan 0.000 0.418 254 N N -0.822 117.778 118.700 -0.168 0.000 2.467 254 N HA 0.071 4.808 4.740 -0.007 0.000 0.184 254 N C -0.512 174.939 175.510 -0.098 0.000 1.106 254 N CA 0.619 53.581 53.050 -0.147 0.000 0.892 254 N CB 0.939 39.301 38.487 -0.210 0.000 0.969 254 N HN 0.105 nan 8.380 nan 0.000 0.454 255 A N 0.203 122.969 122.820 -0.090 0.000 3.158 255 A HA 0.414 4.731 4.320 -0.007 0.000 0.302 255 A C -2.169 175.368 177.584 -0.079 0.000 1.162 255 A CA -0.756 51.248 52.037 -0.056 0.000 0.824 255 A CB 0.825 19.796 19.000 -0.050 0.000 1.322 255 A HN -0.152 nan 8.150 nan 0.000 0.510 256 P HA -0.090 nan 4.420 nan 0.000 0.226 256 P C 0.660 177.747 177.300 -0.355 0.000 1.153 256 P CA 1.187 64.123 63.100 -0.273 0.000 0.777 256 P CB 0.035 31.505 31.700 -0.384 0.000 0.794 257 H N -2.000 117.065 119.070 -0.008 0.000 2.549 257 H HA 0.421 4.972 4.556 -0.008 0.000 0.279 257 H C 1.145 176.469 175.328 -0.006 0.000 1.018 257 H CA 0.209 56.254 56.048 -0.005 0.000 1.175 257 H CB 0.480 30.238 29.762 -0.006 0.000 1.485 257 H HN 0.095 nan 8.280 nan 0.000 0.543 258 G N -0.680 108.154 108.800 0.055 0.000 3.140 258 G HA2 0.493 4.449 3.960 -0.007 0.000 0.271 258 G HA3 0.493 4.449 3.960 -0.007 0.000 0.271 258 G C 0.285 175.199 174.900 0.023 0.000 1.370 258 G CA -0.189 44.932 45.100 0.036 0.000 1.014 258 G HN 0.242 nan 8.290 nan 0.000 0.541 259 G N -1.644 107.170 108.800 0.024 0.000 3.075 259 G HA2 0.425 4.381 3.960 -0.007 0.000 0.156 259 G HA3 0.425 4.381 3.960 -0.007 0.000 0.156 259 G C -0.786 174.154 174.900 0.067 0.000 1.403 259 G CA -0.544 44.584 45.100 0.047 0.000 1.033 259 G HN 0.510 nan 8.290 nan 0.000 0.589 260 Y N 0.418 120.694 120.300 -0.041 0.000 2.326 260 Y HA 0.483 5.029 4.550 -0.007 0.000 0.333 260 Y C 0.598 176.483 175.900 -0.024 0.000 1.240 260 Y CA 0.608 58.685 58.100 -0.038 0.000 1.365 260 Y CB 1.090 39.486 38.460 -0.107 0.000 1.289 260 Y HN 0.667 nan 8.280 nan 0.000 0.548 261 G N 2.915 111.246 108.800 -0.782 0.000 2.559 261 G HA2 0.508 4.464 3.960 -0.007 0.000 0.291 261 G HA3 0.508 4.464 3.960 -0.007 0.000 0.291 261 G C -1.980 172.619 174.900 -0.502 0.000 1.424 261 G CA -1.010 43.823 45.100 -0.444 0.000 0.786 261 G HN 0.530 nan 8.290 nan 0.000 0.485 262 E N -0.473 119.612 120.200 -0.192 0.000 2.272 262 E HA 0.531 4.877 4.350 -0.007 0.000 0.269 262 E C -0.984 175.588 176.600 -0.047 0.000 0.877 262 E CA -0.682 55.685 56.400 -0.054 0.000 0.755 262 E CB 2.440 32.205 29.700 0.108 0.000 1.192 262 E HN 0.318 nan 8.360 nan 0.000 0.422 263 T N 2.147 116.654 114.554 -0.080 0.000 2.806 263 T HA 0.443 4.790 4.350 -0.007 0.000 0.290 263 T C -0.190 174.285 174.700 -0.376 0.000 0.966 263 T CA -0.457 61.468 62.100 -0.292 0.000 1.060 263 T CB 0.793 69.439 68.868 -0.370 0.000 0.927 263 T HN 0.578 nan 8.240 nan 0.000 0.485 264 T N 0.212 114.476 114.554 -0.483 0.000 2.903 264 T HA 0.694 5.040 4.350 -0.007 0.000 0.299 264 T C -1.477 172.944 174.700 -0.465 0.000 1.093 264 T CA -1.007 60.887 62.100 -0.343 0.000 1.002 264 T CB 1.612 70.439 68.868 -0.069 0.000 1.127 264 T HN 0.589 nan 8.240 nan 0.000 0.488 265 W N 1.403 122.702 121.300 -0.001 0.000 2.819 265 W HA 0.441 5.098 4.660 -0.005 0.000 0.337 265 W C -2.701 173.801 176.519 -0.028 0.000 1.077 265 W CA -2.452 54.888 57.345 -0.009 0.000 1.226 265 W CB 2.084 31.533 29.460 -0.017 0.000 1.419 265 W HN 0.512 nan 8.180 nan 0.000 0.502 266 P HA 0.195 nan 4.420 nan 0.000 0.278 266 P C -0.569 176.798 177.300 0.113 0.000 1.238 266 P CA -0.075 63.096 63.100 0.120 0.000 0.794 266 P CB 1.799 33.556 31.700 0.096 0.000 0.955 267 V N 3.535 123.490 119.914 0.068 0.000 2.398 267 V HA 0.394 4.510 4.120 -0.007 0.000 0.286 267 V C 0.801 176.960 176.094 0.108 0.000 1.026 267 V CA -0.500 61.840 62.300 0.065 0.000 0.868 267 V CB 1.358 33.181 31.823 -0.001 0.000 0.982 267 V HN 0.505 nan 8.190 nan 0.000 0.443 268 V N 2.887 122.867 119.914 0.111 0.000 3.155 268 V HA 0.753 4.870 4.120 -0.007 0.000 0.313 268 V C -0.353 175.770 176.094 0.049 0.000 1.162 268 V CA -1.305 61.045 62.300 0.083 0.000 1.048 268 V CB 2.239 34.094 31.823 0.053 0.000 1.092 268 V HN 0.677 nan 8.190 nan 0.000 0.447 269 R N 1.261 121.741 120.500 -0.034 0.000 2.441 269 R HA 0.510 4.846 4.340 -0.007 0.000 0.284 269 R C 0.203 176.441 176.300 -0.103 0.000 1.070 269 R CA -0.112 55.890 56.100 -0.163 0.000 1.047 269 R CB 1.113 31.306 30.300 -0.179 0.000 1.016 269 R HN 0.913 nan 8.270 nan 0.000 0.477 270 S N 1.704 117.324 115.700 -0.133 0.000 2.579 270 S HA 0.028 4.494 4.470 -0.007 0.000 0.275 270 S C -0.173 174.387 174.600 -0.067 0.000 1.345 270 S CA -0.495 57.658 58.200 -0.078 0.000 1.031 270 S CB 0.438 63.590 63.200 -0.080 0.000 0.892 270 S HN 0.330 nan 8.310 nan 0.000 0.529 271 D N 2.170 122.545 120.400 -0.041 0.000 2.472 271 D HA 0.063 4.699 4.640 -0.007 0.000 0.237 271 D C 0.402 176.680 176.300 -0.037 0.000 1.141 271 D CA 0.572 54.553 54.000 -0.031 0.000 0.875 271 D CB 0.149 40.937 40.800 -0.019 0.000 1.192 271 D HN 0.492 nan 8.370 nan 0.000 0.450 272 D N -0.580 119.801 120.400 -0.032 0.000 3.041 272 D HA -0.166 4.470 4.640 -0.007 0.000 0.220 272 D C 0.047 176.322 176.300 -0.042 0.000 1.157 272 D CA 1.163 55.145 54.000 -0.030 0.000 0.876 272 D CB -1.442 39.343 40.800 -0.024 0.000 1.107 272 D HN 0.419 nan 8.370 nan 0.000 0.422 273 S N 0.000 115.664 115.700 -0.060 0.000 2.498 273 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 273 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 273 S CB 0.000 63.115 63.200 -0.141 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517