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 1kjv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFDI AVSRPGLGEP RYISVGYVDD TEFARYDSDA ENRRYQPRAR DATA SEQUENCE WMEREGPEYW ERNTPIYKGK EQTFRVNLRT LRGYYNQSEG GSHTIQEMYG DATA SEQUENCE cDVGSDGSLL RGYEQFAYDG RDYIALNEDL KTWTAADFAA RISRNKLERD DATA SEQUENCE GFADLHRAYL EGEcVESLRR YLELGKETLL RSDPPKAHVT LHPRPEGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEDLTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VEHEGLPKPL SQRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.707 174.900 -0.321 0.000 0.946 1 G CA 0.000 44.990 45.100 -0.184 0.000 0.502 2 S N -0.505 115.018 115.700 -0.293 0.000 2.681 2 S HA 0.826 5.291 4.470 -0.008 0.000 0.270 2 S C -0.278 173.999 174.600 -0.537 0.000 1.209 2 S CA -0.575 57.438 58.200 -0.311 0.000 0.988 2 S CB 1.326 64.457 63.200 -0.116 0.000 1.006 2 S HN 0.759 nan 8.310 nan 0.000 0.558 3 H N -0.586 118.498 119.070 0.025 0.000 2.977 3 H HA 0.734 5.285 4.556 -0.008 0.000 0.350 3 H C -0.801 174.565 175.328 0.063 0.000 1.238 3 H CA -0.572 55.498 56.048 0.037 0.000 1.124 3 H CB 1.801 31.575 29.762 0.020 0.000 1.866 3 H HN 0.900 nan 8.280 nan 0.000 0.550 4 S N 0.878 116.715 115.700 0.228 0.000 2.537 4 S HA 0.494 4.960 4.470 -0.008 0.000 0.270 4 S C -1.632 173.088 174.600 0.201 0.000 1.142 4 S CA -0.879 57.439 58.200 0.197 0.000 0.870 4 S CB 2.246 65.555 63.200 0.181 0.000 1.112 4 S HN 0.365 nan 8.310 nan 0.000 0.466 5 L N 1.906 123.259 121.223 0.216 0.000 2.325 5 L HA 0.759 5.094 4.340 -0.008 0.000 0.281 5 L C -0.707 176.315 176.870 0.254 0.000 1.004 5 L CA -0.236 54.751 54.840 0.246 0.000 0.823 5 L CB 1.211 43.445 42.059 0.292 0.000 1.236 5 L HN 0.916 nan 8.230 nan 0.000 0.415 6 R N 4.203 124.817 120.500 0.190 0.000 2.651 6 R HA 0.527 4.863 4.340 -0.008 0.000 0.278 6 R C -1.801 174.501 176.300 0.002 0.000 1.010 6 R CA -0.722 55.467 56.100 0.148 0.000 0.896 6 R CB 2.152 32.586 30.300 0.223 0.000 1.211 6 R HN 0.483 nan 8.270 nan 0.000 0.456 7 Y N 1.361 121.630 120.300 -0.051 0.000 2.376 7 Y HA 0.456 5.001 4.550 -0.008 0.000 0.340 7 Y C -0.707 175.139 175.900 -0.090 0.000 0.965 7 Y CA -0.644 57.426 58.100 -0.051 0.000 1.078 7 Y CB 1.496 39.677 38.460 -0.465 0.000 1.193 7 Y HN 0.400 nan 8.280 nan 0.000 0.452 8 F N 2.780 122.844 119.950 0.190 0.000 2.403 8 F HA 0.413 4.936 4.527 -0.007 0.000 0.355 8 F C -0.613 175.281 175.800 0.157 0.000 1.119 8 F CA -1.026 57.075 58.000 0.168 0.000 1.007 8 F CB 1.153 40.273 39.000 0.200 0.000 1.194 8 F HN 0.398 nan 8.300 nan 0.000 0.443 9 D N 3.547 124.123 120.400 0.294 0.000 2.457 9 D HA 0.641 5.276 4.640 -0.008 0.000 0.240 9 D C -0.944 175.498 176.300 0.236 0.000 1.041 9 D CA -0.270 53.837 54.000 0.179 0.000 0.861 9 D CB 2.799 43.760 40.800 0.269 0.000 1.394 9 D HN 0.452 nan 8.370 nan 0.000 0.473 10 I N 0.378 120.976 120.570 0.046 0.000 2.752 10 I HA 0.682 4.847 4.170 -0.008 0.000 0.295 10 I C -1.738 174.492 176.117 0.188 0.000 1.219 10 I CA -0.645 60.785 61.300 0.217 0.000 1.030 10 I CB 1.606 39.699 38.000 0.154 0.000 1.259 10 I HN 0.484 nan 8.210 nan 0.000 0.423 11 A N 6.604 129.687 122.820 0.437 0.000 2.355 11 A HA 0.821 5.136 4.320 -0.008 0.000 0.317 11 A C -1.579 176.166 177.584 0.269 0.000 1.094 11 A CA -0.496 51.768 52.037 0.377 0.000 0.764 11 A CB 1.769 21.080 19.000 0.519 0.000 1.230 11 A HN 0.429 nan 8.150 nan 0.000 0.448 12 V N 2.606 122.629 119.914 0.182 0.000 2.407 12 V HA 0.445 4.560 4.120 -0.008 0.000 0.291 12 V C 0.521 176.682 176.094 0.112 0.000 1.018 12 V CA -0.445 61.930 62.300 0.125 0.000 0.842 12 V CB 1.345 33.212 31.823 0.072 0.000 0.996 12 V HN 1.086 nan 8.190 nan 0.000 0.426 13 S N 4.890 120.660 115.700 0.116 0.000 2.585 13 S HA 0.584 5.049 4.470 -0.008 0.000 0.273 13 S C 0.119 174.750 174.600 0.052 0.000 1.339 13 S CA -0.705 57.555 58.200 0.099 0.000 1.028 13 S CB 0.622 63.902 63.200 0.133 0.000 0.906 13 S HN 0.910 nan 8.310 nan 0.000 0.528 14 R N -0.341 120.186 120.500 0.045 0.000 2.818 14 R HA 0.372 4.707 4.340 -0.008 0.000 0.258 14 R C -3.397 172.917 176.300 0.023 0.000 1.797 14 R CA -1.686 54.427 56.100 0.022 0.000 1.532 14 R CB -0.067 30.244 30.300 0.018 0.000 1.413 14 R HN 0.326 nan 8.270 nan 0.000 0.622 15 P HA -0.043 nan 4.420 nan 0.000 0.260 15 P C 0.986 178.296 177.300 0.016 0.000 1.172 15 P CA 1.942 65.057 63.100 0.025 0.000 0.760 15 P CB 0.772 32.486 31.700 0.023 0.000 0.773 16 G N 2.722 111.532 108.800 0.017 0.000 2.205 16 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.261 16 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.261 16 G C 0.314 175.219 174.900 0.009 0.000 0.980 16 G CA 0.105 45.212 45.100 0.012 0.000 0.632 16 G HN 0.517 nan 8.290 nan 0.000 0.533 17 L N 0.443 121.672 121.223 0.011 0.000 3.209 17 L HA 0.585 4.920 4.340 -0.008 0.000 0.279 17 L C 1.262 178.139 176.870 0.012 0.000 1.301 17 L CA 0.067 54.912 54.840 0.008 0.000 1.004 17 L CB 0.169 42.230 42.059 0.003 0.000 1.402 17 L HN 1.104 nan 8.230 nan 0.000 0.577 18 G N 0.353 109.163 108.800 0.017 0.000 2.627 18 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.214 18 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.214 18 G C -0.524 174.395 174.900 0.031 0.000 1.331 18 G CA -0.750 44.363 45.100 0.021 0.000 0.891 18 G HN 0.283 nan 8.290 nan 0.000 0.539 19 E N 1.259 121.481 120.200 0.037 0.000 2.374 19 E HA 0.407 4.752 4.350 -0.008 0.000 0.260 19 E C -2.133 174.507 176.600 0.066 0.000 1.101 19 E CA -1.187 55.243 56.400 0.050 0.000 0.907 19 E CB 0.455 30.186 29.700 0.051 0.000 1.014 19 E HN 0.312 nan 8.360 nan 0.000 0.427 20 P HA -0.028 nan 4.420 nan 0.000 0.267 20 P C -0.813 176.561 177.300 0.123 0.000 1.200 20 P CA 0.192 63.358 63.100 0.110 0.000 0.772 20 P CB 0.464 32.252 31.700 0.147 0.000 0.855 21 R N 2.537 123.102 120.500 0.108 0.000 2.298 21 R HA 0.267 4.602 4.340 -0.008 0.000 0.310 21 R C -1.095 175.299 176.300 0.156 0.000 1.068 21 R CA -0.296 55.862 56.100 0.098 0.000 0.957 21 R CB -0.034 30.290 30.300 0.040 0.000 1.003 21 R HN 0.453 nan 8.270 nan 0.000 0.454 22 Y N 5.692 126.016 120.300 0.040 0.000 2.341 22 Y HA 0.519 5.064 4.550 -0.008 0.000 0.338 22 Y C -1.236 174.687 175.900 0.038 0.000 0.965 22 Y CA -0.991 57.125 58.100 0.027 0.000 1.108 22 Y CB 0.979 39.461 38.460 0.037 0.000 1.180 22 Y HN 0.490 nan 8.280 nan 0.000 0.458 23 I N 5.025 125.185 120.570 -0.684 0.000 2.533 23 I HA 0.380 4.545 4.170 -0.008 0.000 0.290 23 I C -0.835 174.900 176.117 -0.636 0.000 1.056 23 I CA -0.790 60.200 61.300 -0.516 0.000 1.057 23 I CB 2.174 40.033 38.000 -0.236 0.000 1.240 23 I HN 0.576 nan 8.210 nan 0.000 0.423 24 S N 5.419 120.894 115.700 -0.375 0.000 2.561 24 S HA 0.754 5.219 4.470 -0.008 0.000 0.303 24 S C -1.059 173.575 174.600 0.057 0.000 1.110 24 S CA -0.458 57.704 58.200 -0.064 0.000 1.034 24 S CB 1.349 64.689 63.200 0.233 0.000 1.010 24 S HN 0.317 nan 8.310 nan 0.000 0.482 25 V N 4.083 124.067 119.914 0.117 0.000 2.444 25 V HA 0.737 4.852 4.120 -0.008 0.000 0.294 25 V C 0.755 176.810 176.094 -0.066 0.000 1.022 25 V CA -0.596 61.666 62.300 -0.064 0.000 0.850 25 V CB 1.465 33.197 31.823 -0.152 0.000 0.992 25 V HN 0.968 nan 8.190 nan 0.000 0.426 26 G N 3.160 111.741 108.800 -0.364 0.000 2.388 26 G HA2 0.673 4.628 3.960 -0.008 0.000 0.330 26 G HA3 0.673 4.628 3.960 -0.008 0.000 0.330 26 G C -1.644 172.961 174.900 -0.492 0.000 1.142 26 G CA -0.331 44.408 45.100 -0.601 0.000 0.908 26 G HN 0.501 nan 8.290 nan 0.000 0.473 27 Y N 0.504 120.862 120.300 0.097 0.000 2.442 27 Y HA 0.461 5.006 4.550 -0.008 0.000 0.344 27 Y C -0.141 175.921 175.900 0.269 0.000 0.976 27 Y CA -0.886 57.371 58.100 0.262 0.000 1.040 27 Y CB 2.763 41.304 38.460 0.134 0.000 1.228 27 Y HN 0.352 nan 8.280 nan 0.000 0.451 28 V N 3.172 123.304 119.914 0.363 0.000 2.370 28 V HA 0.209 4.324 4.120 -0.008 0.000 0.283 28 V C -0.668 175.572 176.094 0.243 0.000 1.023 28 V CA -1.058 61.347 62.300 0.176 0.000 0.857 28 V CB 1.117 32.924 31.823 -0.028 0.000 0.985 28 V HN 0.863 nan 8.190 nan 0.000 0.443 29 D N 4.248 124.783 120.400 0.225 0.000 2.755 29 D HA -0.209 4.426 4.640 -0.008 0.000 0.227 29 D C 0.590 177.026 176.300 0.227 0.000 1.211 29 D CA 1.465 55.595 54.000 0.216 0.000 0.663 29 D CB -0.796 40.153 40.800 0.249 0.000 0.983 29 D HN 0.956 nan 8.370 nan 0.000 0.407 30 D N -2.782 117.746 120.400 0.215 0.000 2.792 30 D HA -0.167 4.468 4.640 -0.008 0.000 0.192 30 D C -0.102 176.444 176.300 0.409 0.000 1.007 30 D CA 1.823 55.937 54.000 0.191 0.000 1.020 30 D CB -1.011 39.857 40.800 0.115 0.000 1.089 30 D HN 0.415 nan 8.370 nan 0.000 0.438 31 T N 0.924 115.747 114.554 0.449 0.000 2.743 31 T HA 0.241 4.586 4.350 -0.008 0.000 0.293 31 T C 0.042 174.960 174.700 0.364 0.000 0.945 31 T CA -0.452 61.892 62.100 0.405 0.000 1.030 31 T CB 1.436 70.503 68.868 0.331 0.000 0.912 31 T HN 0.128 nan 8.240 nan 0.000 0.483 32 E N 3.022 123.343 120.200 0.202 0.000 2.417 32 E HA 0.074 4.419 4.350 -0.008 0.000 0.261 32 E C 0.076 176.654 176.600 -0.036 0.000 1.000 32 E CA -0.088 56.195 56.400 -0.195 0.000 0.919 32 E CB 0.259 29.787 29.700 -0.287 0.000 0.955 32 E HN 0.713 nan 8.360 nan 0.000 0.455 33 F N 3.143 122.931 119.950 -0.269 0.000 2.789 33 F HA 0.560 5.082 4.527 -0.009 0.000 0.320 33 F C -0.250 175.385 175.800 -0.274 0.000 1.079 33 F CA -0.101 57.712 58.000 -0.312 0.000 1.205 33 F CB 0.527 39.289 39.000 -0.397 0.000 1.046 33 F HN 0.330 nan 8.300 nan 0.000 0.586 34 A N 1.667 123.893 122.820 -0.989 0.000 2.476 34 A HA 0.690 5.005 4.320 -0.008 0.000 0.280 34 A C -1.100 176.346 177.584 -0.229 0.000 1.081 34 A CA -0.607 51.048 52.037 -0.637 0.000 0.753 34 A CB 0.832 19.084 19.000 -1.248 0.000 1.248 34 A HN 0.355 nan 8.150 nan 0.000 0.424 35 R N 2.379 122.899 120.500 0.033 0.000 2.409 35 R HA 0.533 4.868 4.340 -0.008 0.000 0.313 35 R C -1.856 174.438 176.300 -0.011 0.000 0.953 35 R CA -0.472 55.603 56.100 -0.040 0.000 0.849 35 R CB 1.033 31.239 30.300 -0.157 0.000 1.171 35 R HN 0.756 nan 8.270 nan 0.000 0.458 36 Y N 3.473 123.663 120.300 -0.184 0.000 2.330 36 Y HA 0.380 4.925 4.550 -0.007 0.000 0.336 36 Y C -1.075 174.655 175.900 -0.284 0.000 1.036 36 Y CA -0.445 57.455 58.100 -0.334 0.000 1.125 36 Y CB 1.397 39.463 38.460 -0.656 0.000 1.194 36 Y HN 0.572 nan 8.280 nan 0.000 0.469 37 D N 2.963 122.785 120.400 -0.963 0.000 2.863 37 D HA 0.129 4.764 4.640 -0.008 0.000 0.245 37 D C 0.398 176.267 176.300 -0.718 0.000 1.211 37 D CA -0.081 53.543 54.000 -0.627 0.000 0.888 37 D CB 2.014 42.575 40.800 -0.397 0.000 1.483 37 D HN 0.659 nan 8.370 nan 0.000 0.533 38 S N 2.444 117.948 115.700 -0.325 0.000 2.440 38 S HA -0.169 4.296 4.470 -0.008 0.000 0.238 38 S C 0.836 175.351 174.600 -0.142 0.000 1.010 38 S CA 0.969 59.099 58.200 -0.116 0.000 0.972 38 S CB 0.108 63.383 63.200 0.125 0.000 0.774 38 S HN 0.411 nan 8.310 nan 0.000 0.501 39 D N 1.409 121.708 120.400 -0.169 0.000 2.360 39 D HA 0.594 5.229 4.640 -0.008 0.000 0.210 39 D C 0.422 176.620 176.300 -0.169 0.000 1.047 39 D CA 0.730 54.651 54.000 -0.131 0.000 0.854 39 D CB 0.892 41.632 40.800 -0.100 0.000 0.936 39 D HN 0.574 nan 8.370 nan 0.000 0.514 40 A N -0.150 122.521 122.820 -0.250 0.000 2.608 40 A HA 0.436 4.751 4.320 -0.008 0.000 0.292 40 A C -1.065 176.313 177.584 -0.344 0.000 1.066 40 A CA -0.714 51.172 52.037 -0.251 0.000 0.676 40 A CB 1.334 20.207 19.000 -0.212 0.000 1.277 40 A HN -0.108 nan 8.150 nan 0.000 0.413 41 E N 0.981 120.994 120.200 -0.313 0.000 2.301 41 E HA 0.368 4.714 4.350 -0.008 0.000 0.275 41 E C -0.943 175.424 176.600 -0.389 0.000 1.030 41 E CA -0.563 55.602 56.400 -0.391 0.000 0.852 41 E CB 0.853 30.354 29.700 -0.331 0.000 1.060 41 E HN 0.546 nan 8.360 nan 0.000 0.401 42 N N 3.084 121.492 118.700 -0.487 0.000 2.540 42 N HA 0.260 4.995 4.740 -0.008 0.000 0.275 42 N C -0.562 174.622 175.510 -0.543 0.000 1.053 42 N CA -0.293 52.491 53.050 -0.444 0.000 0.876 42 N CB 1.488 39.751 38.487 -0.373 0.000 1.284 42 N HN 0.296 nan 8.380 nan 0.000 0.518 43 R N 1.241 121.404 120.500 -0.562 0.000 2.637 43 R HA 0.206 4.541 4.340 -0.008 0.000 0.446 43 R C -0.312 175.452 176.300 -0.893 0.000 1.024 43 R CA -0.278 55.375 56.100 -0.744 0.000 1.080 43 R CB 1.003 31.098 30.300 -0.342 0.000 1.421 43 R HN 0.198 nan 8.270 nan 0.000 0.593 44 R N 1.131 121.177 120.500 -0.756 0.000 2.278 44 R HA 0.265 4.600 4.340 -0.008 0.000 0.322 44 R C -1.049 174.953 176.300 -0.497 0.000 1.058 44 R CA -0.423 55.383 56.100 -0.490 0.000 0.991 44 R CB 0.580 30.705 30.300 -0.291 0.000 1.140 44 R HN -0.012 nan 8.270 nan 0.000 0.518 45 Y N 1.501 121.727 120.300 -0.122 0.000 2.301 45 Y HA 0.070 4.615 4.550 -0.008 0.000 0.325 45 Y C 1.144 176.961 175.900 -0.139 0.000 1.203 45 Y CA -0.785 57.222 58.100 -0.156 0.000 1.255 45 Y CB 0.852 39.186 38.460 -0.210 0.000 1.232 45 Y HN 0.442 nan 8.280 nan 0.000 0.501 46 Q N 3.222 123.035 119.800 0.021 0.000 2.443 46 Q HA 0.231 4.566 4.340 -0.008 0.000 0.232 46 Q C -2.164 173.820 176.000 -0.027 0.000 1.026 46 Q CA -1.716 54.073 55.803 -0.023 0.000 0.924 46 Q CB 0.645 29.363 28.738 -0.033 0.000 1.256 46 Q HN 0.323 nan 8.270 nan 0.000 0.519 47 P HA -0.196 nan 4.420 nan 0.000 0.216 47 P C 0.754 178.045 177.300 -0.015 0.000 1.154 47 P CA 1.596 64.679 63.100 -0.029 0.000 0.865 47 P CB 0.069 31.744 31.700 -0.042 0.000 0.789 48 R N -1.020 119.467 120.500 -0.021 0.000 2.280 48 R HA 0.112 4.447 4.340 -0.008 0.000 0.207 48 R C 1.445 177.826 176.300 0.135 0.000 1.043 48 R CA 0.918 57.045 56.100 0.044 0.000 1.006 48 R CB -0.318 29.973 30.300 -0.015 0.000 0.885 48 R HN 0.129 nan 8.270 nan 0.000 0.467 49 A N 0.484 123.261 122.820 -0.072 0.000 2.574 49 A HA 0.104 4.419 4.320 -0.008 0.000 0.283 49 A C 1.540 178.672 177.584 -0.752 0.000 1.270 49 A CA -0.413 51.316 52.037 -0.513 0.000 0.945 49 A CB -0.106 18.681 19.000 -0.354 0.000 1.127 49 A HN 0.125 nan 8.150 nan 0.000 0.522 50 R N 0.535 120.852 120.500 -0.306 0.000 2.152 50 R HA -0.147 4.188 4.340 -0.008 0.000 0.232 50 R C 1.606 177.777 176.300 -0.216 0.000 1.117 50 R CA 1.943 57.938 56.100 -0.176 0.000 0.981 50 R CB -0.277 30.017 30.300 -0.010 0.000 0.870 50 R HN 0.865 nan 8.270 nan 0.000 0.451 51 W N -0.719 120.529 121.300 -0.088 0.000 2.468 51 W HA -0.126 4.530 4.660 -0.007 0.000 0.262 51 W C 0.978 177.404 176.519 -0.156 0.000 1.241 51 W CA 0.071 57.362 57.345 -0.090 0.000 1.232 51 W CB -0.676 28.740 29.460 -0.073 0.000 1.124 51 W HN 0.050 nan 8.180 nan 0.000 0.597 52 M N 1.264 120.340 119.600 -0.874 0.000 2.492 52 M HA -0.052 4.423 4.480 -0.008 0.000 0.262 52 M C 1.694 177.617 176.300 -0.628 0.000 1.090 52 M CA 1.021 55.724 55.300 -0.994 0.000 1.110 52 M CB -0.799 30.678 32.600 -1.873 0.000 1.407 52 M HN 0.160 nan 8.290 nan 0.000 0.470 53 E N 0.034 120.045 120.200 -0.315 0.000 2.110 53 E HA -0.220 4.125 4.350 -0.008 0.000 0.193 53 E C 2.122 178.745 176.600 0.038 0.000 0.988 53 E CA 1.047 57.449 56.400 0.002 0.000 0.804 53 E CB -0.065 29.669 29.700 0.058 0.000 0.745 53 E HN 0.457 nan 8.360 nan 0.000 0.458 54 R N 0.760 121.278 120.500 0.029 0.000 2.112 54 R HA -0.088 4.247 4.340 -0.008 0.000 0.216 54 R C 2.020 178.383 176.300 0.106 0.000 1.080 54 R CA 1.082 57.230 56.100 0.081 0.000 0.996 54 R CB 0.190 30.548 30.300 0.096 0.000 0.902 54 R HN -0.062 nan 8.270 nan 0.000 0.449 55 E N -0.268 119.995 120.200 0.105 0.000 2.318 55 E HA 0.039 4.384 4.350 -0.008 0.000 0.193 55 E C 1.591 178.284 176.600 0.154 0.000 0.998 55 E CA 1.077 57.578 56.400 0.169 0.000 0.859 55 E CB -0.073 29.802 29.700 0.292 0.000 0.812 55 E HN 0.439 nan 8.360 nan 0.000 0.492 56 G N 1.400 110.245 108.800 0.074 0.000 2.446 56 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.217 56 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.217 56 G C -0.713 174.433 174.900 0.411 0.000 1.168 56 G CA 0.766 45.996 45.100 0.216 0.000 0.771 56 G HN 0.356 nan 8.290 nan 0.000 0.551 57 P HA -0.068 nan 4.420 nan 0.000 0.216 57 P C 1.661 179.130 177.300 0.281 0.000 1.153 57 P CA 1.329 64.617 63.100 0.313 0.000 0.858 57 P CB 0.008 31.834 31.700 0.210 0.000 0.789 58 E N -2.101 118.236 120.200 0.228 0.000 2.107 58 E HA -0.198 4.147 4.350 -0.008 0.000 0.191 58 E C 1.986 178.703 176.600 0.194 0.000 0.982 58 E CA 0.699 57.213 56.400 0.190 0.000 0.809 58 E CB -0.550 29.246 29.700 0.160 0.000 0.756 58 E HN 0.297 nan 8.360 nan 0.000 0.459 59 Y N 0.019 120.360 120.300 0.070 0.000 2.145 59 Y HA -0.262 4.284 4.550 -0.007 0.000 0.286 59 Y C 1.648 177.484 175.900 -0.107 0.000 1.145 59 Y CA 1.787 59.848 58.100 -0.064 0.000 1.148 59 Y CB -0.372 37.945 38.460 -0.238 0.000 0.981 59 Y HN 0.055 nan 8.280 nan 0.000 0.507 60 W N 0.624 122.166 121.300 0.402 0.000 2.436 60 W HA -0.067 4.589 4.660 -0.008 0.000 0.284 60 W C 2.544 179.169 176.519 0.176 0.000 1.225 60 W CA 1.259 58.789 57.345 0.308 0.000 1.271 60 W CB -0.404 29.234 29.460 0.296 0.000 1.114 60 W HN 0.132 nan 8.180 nan 0.000 0.559 61 E N 1.336 121.730 120.200 0.323 0.000 2.077 61 E HA -0.256 4.089 4.350 -0.008 0.000 0.193 61 E C 2.300 178.978 176.600 0.130 0.000 0.989 61 E CA 1.877 58.402 56.400 0.207 0.000 0.800 61 E CB -0.054 29.744 29.700 0.163 0.000 0.746 61 E HN 0.339 nan 8.360 nan 0.000 0.452 62 R N -0.230 120.310 120.500 0.066 0.000 2.090 62 R HA 0.014 4.349 4.340 -0.008 0.000 0.228 62 R C 1.563 177.833 176.300 -0.049 0.000 1.110 62 R CA 1.278 57.375 56.100 -0.004 0.000 0.973 62 R CB -0.302 29.970 30.300 -0.047 0.000 0.869 62 R HN 0.101 nan 8.270 nan 0.000 0.440 63 N N 0.035 118.680 118.700 -0.091 0.000 2.322 63 N HA 0.023 4.758 4.740 -0.008 0.000 0.181 63 N C 1.171 176.750 175.510 0.115 0.000 1.088 63 N CA 0.724 53.679 53.050 -0.159 0.000 0.885 63 N CB 0.322 38.510 38.487 -0.498 0.000 1.013 63 N HN 0.172 nan 8.380 nan 0.000 0.472 64 T N 2.071 116.823 114.554 0.329 0.000 2.665 64 T HA -0.078 4.267 4.350 -0.008 0.000 0.268 64 T C -0.822 173.992 174.700 0.191 0.000 1.035 64 T CA 1.269 63.611 62.100 0.403 0.000 1.151 64 T CB -0.946 68.157 68.868 0.391 0.000 0.862 64 T HN 0.242 nan 8.240 nan 0.000 0.438 65 P HA 0.040 nan 4.420 nan 0.000 0.218 65 P C 1.371 178.661 177.300 -0.017 0.000 1.148 65 P CA 0.851 63.977 63.100 0.042 0.000 0.822 65 P CB -0.158 31.561 31.700 0.030 0.000 0.784 66 I N -2.593 117.932 120.570 -0.074 0.000 2.252 66 I HA -0.254 3.912 4.170 -0.008 0.000 0.245 66 I C 2.092 178.093 176.117 -0.194 0.000 1.102 66 I CA 1.414 62.614 61.300 -0.166 0.000 1.385 66 I CB -0.640 37.197 38.000 -0.272 0.000 1.064 66 I HN -0.079 nan 8.210 nan 0.000 0.414 67 Y N 1.255 121.455 120.300 -0.166 0.000 2.224 67 Y HA -0.193 4.352 4.550 -0.007 0.000 0.289 67 Y C 2.519 178.182 175.900 -0.395 0.000 1.146 67 Y CA 1.096 58.993 58.100 -0.339 0.000 1.182 67 Y CB -0.400 37.659 38.460 -0.668 0.000 0.983 67 Y HN -0.005 nan 8.280 nan 0.000 0.524 68 K N -0.363 119.977 120.400 -0.099 0.000 2.057 68 K HA -0.081 4.234 4.320 -0.008 0.000 0.207 68 K C 2.406 178.960 176.600 -0.078 0.000 1.049 68 K CA 1.167 57.422 56.287 -0.052 0.000 0.931 68 K CB -1.123 31.391 32.500 0.025 0.000 0.714 68 K HN 0.437 nan 8.250 nan 0.000 0.440 69 G N 1.876 110.632 108.800 -0.073 0.000 2.418 69 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.217 69 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.217 69 G C 1.611 176.457 174.900 -0.090 0.000 1.158 69 G CA 0.764 45.824 45.100 -0.066 0.000 0.771 69 G HN 0.303 nan 8.290 nan 0.000 0.545 70 K N 0.161 120.478 120.400 -0.137 0.000 2.026 70 K HA -0.093 4.222 4.320 -0.008 0.000 0.208 70 K C 2.369 178.743 176.600 -0.377 0.000 1.048 70 K CA 1.319 57.516 56.287 -0.150 0.000 0.929 70 K CB -0.206 32.197 32.500 -0.162 0.000 0.713 70 K HN 0.472 nan 8.250 nan 0.000 0.439 71 E N 0.989 120.782 120.200 -0.679 0.000 2.070 71 E HA -0.338 4.007 4.350 -0.008 0.000 0.197 71 E C 2.194 178.691 176.600 -0.172 0.000 1.004 71 E CA 1.735 57.748 56.400 -0.645 0.000 0.805 71 E CB 0.043 29.594 29.700 -0.249 0.000 0.744 71 E HN 0.161 nan 8.360 nan 0.000 0.451 72 Q N 0.270 120.014 119.800 -0.093 0.000 2.079 72 Q HA -0.140 4.195 4.340 -0.008 0.000 0.200 72 Q C 2.164 178.161 176.000 -0.005 0.000 0.974 72 Q CA 2.825 58.613 55.803 -0.026 0.000 0.840 72 Q CB -0.675 28.048 28.738 -0.025 0.000 0.898 72 Q HN 0.462 nan 8.270 nan 0.000 0.430 73 T N -1.991 112.564 114.554 0.002 0.000 2.788 73 T HA -0.119 4.227 4.350 -0.008 0.000 0.268 73 T C 1.580 176.283 174.700 0.006 0.000 1.044 73 T CA 1.211 63.302 62.100 -0.014 0.000 1.139 73 T CB -0.619 68.230 68.868 -0.033 0.000 0.867 73 T HN 0.219 nan 8.240 nan 0.000 0.454 74 F N 2.011 121.902 119.950 -0.100 0.000 2.186 74 F HA 0.197 4.720 4.527 -0.007 0.000 0.299 74 F C 2.825 178.619 175.800 -0.009 0.000 1.090 74 F CA 0.753 58.745 58.000 -0.014 0.000 1.307 74 F CB -0.370 38.665 39.000 0.059 0.000 1.019 74 F HN 0.062 nan 8.300 nan 0.000 0.489 75 R N -0.401 120.192 120.500 0.154 0.000 2.081 75 R HA -0.121 4.214 4.340 -0.008 0.000 0.235 75 R C 2.163 178.468 176.300 0.008 0.000 1.131 75 R CA 1.523 57.674 56.100 0.085 0.000 0.960 75 R CB -0.873 29.466 30.300 0.065 0.000 0.856 75 R HN 0.143 nan 8.270 nan 0.000 0.436 76 V N 1.771 121.666 119.914 -0.032 0.000 2.358 76 V HA -0.223 3.892 4.120 -0.008 0.000 0.246 76 V C 1.682 177.685 176.094 -0.153 0.000 1.047 76 V CA 1.660 63.908 62.300 -0.086 0.000 1.035 76 V CB -0.505 31.262 31.823 -0.094 0.000 0.658 76 V HN 0.336 nan 8.190 nan 0.000 0.452 77 N N 0.178 118.768 118.700 -0.185 0.000 2.188 77 N HA -0.075 4.660 4.740 -0.008 0.000 0.184 77 N C 1.773 177.119 175.510 -0.275 0.000 1.018 77 N CA 1.163 54.036 53.050 -0.295 0.000 0.858 77 N CB -0.386 37.873 38.487 -0.379 0.000 0.989 77 N HN 0.388 nan 8.380 nan 0.000 0.426 78 L N 0.722 121.871 121.223 -0.124 0.000 2.042 78 L HA -0.129 4.206 4.340 -0.008 0.000 0.210 78 L C 2.635 179.441 176.870 -0.107 0.000 1.076 78 L CA 1.118 55.930 54.840 -0.045 0.000 0.749 78 L CB -0.278 41.835 42.059 0.090 0.000 0.893 78 L HN 0.166 nan 8.230 nan 0.000 0.432 79 R N -0.487 119.947 120.500 -0.110 0.000 2.081 79 R HA -0.156 4.179 4.340 -0.008 0.000 0.235 79 R C 2.194 178.358 176.300 -0.227 0.000 1.131 79 R CA 1.991 58.019 56.100 -0.121 0.000 0.960 79 R CB -0.290 29.957 30.300 -0.089 0.000 0.856 79 R HN 0.240 nan 8.270 nan 0.000 0.436 80 T N 1.641 115.992 114.554 -0.339 0.000 2.708 80 T HA -0.105 4.240 4.350 -0.008 0.000 0.266 80 T C 1.797 175.988 174.700 -0.848 0.000 1.037 80 T CA 1.362 63.119 62.100 -0.572 0.000 1.146 80 T CB -0.122 68.380 68.868 -0.611 0.000 0.865 80 T HN 0.180 nan 8.240 nan 0.000 0.435 81 L N 0.502 121.288 121.223 -0.729 0.000 2.093 81 L HA -0.041 4.294 4.340 -0.008 0.000 0.208 81 L C 2.870 179.555 176.870 -0.309 0.000 1.085 81 L CA 1.148 55.576 54.840 -0.687 0.000 0.755 81 L CB -0.487 41.000 42.059 -0.955 0.000 0.904 81 L HN 0.204 nan 8.230 nan 0.000 0.435 82 R N 0.272 120.638 120.500 -0.223 0.000 2.105 82 R HA -0.165 4.170 4.340 -0.008 0.000 0.239 82 R C 2.163 178.447 176.300 -0.027 0.000 1.135 82 R CA 1.613 57.663 56.100 -0.084 0.000 0.967 82 R CB -0.366 29.895 30.300 -0.064 0.000 0.861 82 R HN 0.384 nan 8.270 nan 0.000 0.442 83 G N -0.459 108.278 108.800 -0.104 0.000 2.394 83 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.214 83 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.214 83 G C 0.935 175.891 174.900 0.094 0.000 1.176 83 G CA 0.365 45.449 45.100 -0.026 0.000 0.786 83 G HN 0.264 nan 8.290 nan 0.000 0.533 84 Y N 0.051 120.295 120.300 -0.093 0.000 2.165 84 Y HA -0.067 4.478 4.550 -0.008 0.000 0.286 84 Y C 2.103 178.000 175.900 -0.004 0.000 1.155 84 Y CA 0.169 58.194 58.100 -0.126 0.000 1.164 84 Y CB -0.878 37.319 38.460 -0.438 0.000 0.978 84 Y HN 0.288 nan 8.280 nan 0.000 0.513 85 Y N 0.021 120.483 120.300 0.270 0.000 2.470 85 Y HA 0.131 4.676 4.550 -0.008 0.000 0.284 85 Y C 0.923 176.925 175.900 0.171 0.000 1.188 85 Y CA -0.259 58.005 58.100 0.274 0.000 1.269 85 Y CB -0.600 37.983 38.460 0.205 0.000 1.094 85 Y HN 0.123 nan 8.280 nan 0.000 0.518 86 N N 1.339 120.179 118.700 0.234 0.000 2.738 86 N HA -0.238 4.497 4.740 -0.008 0.000 0.249 86 N C -0.885 174.709 175.510 0.140 0.000 1.047 86 N CA 0.619 53.759 53.050 0.150 0.000 0.707 86 N CB -0.996 37.567 38.487 0.127 0.000 0.937 86 N HN 0.513 nan 8.380 nan 0.000 0.545 87 Q N -0.341 119.537 119.800 0.130 0.000 2.257 87 Q HA 0.519 4.855 4.340 -0.008 0.000 0.262 87 Q C 0.082 176.143 176.000 0.102 0.000 0.997 87 Q CA -0.679 55.196 55.803 0.119 0.000 0.873 87 Q CB 1.629 30.410 28.738 0.073 0.000 1.312 87 Q HN 0.350 nan 8.270 nan 0.000 0.450 88 S N 0.440 116.214 115.700 0.124 0.000 2.624 88 S HA 0.054 4.519 4.470 -0.008 0.000 0.263 88 S C 0.516 175.186 174.600 0.117 0.000 1.287 88 S CA -0.203 58.058 58.200 0.101 0.000 0.990 88 S CB 0.695 63.947 63.200 0.087 0.000 0.950 88 S HN 0.662 nan 8.310 nan 0.000 0.561 89 E N 1.079 121.330 120.200 0.084 0.000 2.502 89 E HA 0.080 4.425 4.350 -0.008 0.000 0.194 89 E C 1.603 178.251 176.600 0.080 0.000 1.062 89 E CA 0.376 56.826 56.400 0.083 0.000 0.867 89 E CB -0.241 29.491 29.700 0.054 0.000 0.888 89 E HN 0.842 nan 8.360 nan 0.000 0.510 90 G N 0.965 109.808 108.800 0.073 0.000 2.551 90 G HA2 -0.002 3.953 3.960 -0.008 0.000 0.216 90 G HA3 -0.002 3.953 3.960 -0.008 0.000 0.216 90 G C 0.722 175.639 174.900 0.028 0.000 1.137 90 G CA 0.282 45.409 45.100 0.045 0.000 0.798 90 G HN 0.213 nan 8.290 nan 0.000 0.536 91 G N -0.242 108.584 108.800 0.044 0.000 2.412 91 G HA2 0.424 4.379 3.960 -0.008 0.000 0.318 91 G HA3 0.424 4.379 3.960 -0.008 0.000 0.318 91 G C -0.400 174.388 174.900 -0.187 0.000 1.146 91 G CA -0.088 44.965 45.100 -0.079 0.000 0.882 91 G HN 0.172 nan 8.290 nan 0.000 0.501 92 S N 0.223 115.747 115.700 -0.294 0.000 2.537 92 S HA 0.491 4.957 4.470 -0.008 0.000 0.275 92 S C -0.383 173.871 174.600 -0.577 0.000 1.272 92 S CA -0.656 57.390 58.200 -0.257 0.000 1.050 92 S CB 0.185 63.298 63.200 -0.145 0.000 0.961 92 S HN 0.576 nan 8.310 nan 0.000 0.496 93 H N 1.246 120.308 119.070 -0.014 0.000 2.894 93 H HA 0.501 5.052 4.556 -0.008 0.000 0.368 93 H C -0.458 174.852 175.328 -0.031 0.000 1.181 93 H CA -0.602 55.395 56.048 -0.085 0.000 1.146 93 H CB 1.769 31.504 29.762 -0.044 0.000 1.839 93 H HN 0.720 nan 8.280 nan 0.000 0.557 94 T N -0.375 114.193 114.554 0.024 0.000 2.861 94 T HA 0.657 5.002 4.350 -0.008 0.000 0.287 94 T C -0.192 174.623 174.700 0.192 0.000 1.003 94 T CA -0.764 61.399 62.100 0.104 0.000 0.977 94 T CB 0.876 69.781 68.868 0.062 0.000 0.996 94 T HN 0.355 nan 8.240 nan 0.000 0.448 95 I N 2.400 123.153 120.570 0.305 0.000 2.406 95 I HA 0.384 4.549 4.170 -0.008 0.000 0.290 95 I C -0.154 176.216 176.117 0.422 0.000 0.999 95 I CA -0.756 60.751 61.300 0.344 0.000 1.124 95 I CB 2.041 40.188 38.000 0.245 0.000 1.289 95 I HN 0.612 nan 8.210 nan 0.000 0.441 96 Q N 5.203 125.229 119.800 0.378 0.000 2.365 96 Q HA 0.522 4.857 4.340 -0.008 0.000 0.269 96 Q C -1.084 175.102 176.000 0.311 0.000 1.061 96 Q CA -0.759 55.269 55.803 0.374 0.000 0.816 96 Q CB 3.236 32.129 28.738 0.259 0.000 1.325 96 Q HN 0.495 nan 8.270 nan 0.000 0.446 97 E N 2.410 122.769 120.200 0.264 0.000 2.248 97 E HA 0.480 4.825 4.350 -0.008 0.000 0.267 97 E C -1.578 175.021 176.600 -0.002 0.000 0.877 97 E CA -0.685 55.664 56.400 -0.085 0.000 0.759 97 E CB 1.590 31.242 29.700 -0.080 0.000 1.182 97 E HN 0.397 nan 8.360 nan 0.000 0.418 98 M N 5.099 124.625 119.600 -0.124 0.000 2.327 98 M HA 0.359 4.834 4.480 -0.008 0.000 0.298 98 M C -2.070 174.223 176.300 -0.011 0.000 1.065 98 M CA -0.651 54.499 55.300 -0.251 0.000 0.916 98 M CB 1.302 33.586 32.600 -0.526 0.000 1.630 98 M HN 0.665 nan 8.290 nan 0.000 0.442 99 Y N 1.760 122.048 120.300 -0.019 0.000 2.625 99 Y HA 0.929 5.475 4.550 -0.008 0.000 0.338 99 Y C -0.540 175.568 175.900 0.346 0.000 1.123 99 Y CA -0.459 57.769 58.100 0.214 0.000 1.046 99 Y CB 1.271 39.903 38.460 0.286 0.000 1.299 99 Y HN 0.916 nan 8.280 nan 0.000 0.464 100 G N -0.619 108.589 108.800 0.680 0.000 2.324 100 G HA2 0.433 4.388 3.960 -0.008 0.000 0.293 100 G HA3 0.433 4.388 3.960 -0.008 0.000 0.293 100 G C -1.815 173.403 174.900 0.531 0.000 1.297 100 G CA -0.518 44.925 45.100 0.571 0.000 0.853 100 G HN 1.585 nan 8.290 nan 0.000 0.535 101 c N -0.387 118.437 118.600 0.373 0.000 2.441 101 c HA 0.836 5.401 4.570 -0.008 0.000 0.318 101 c C -1.077 173.151 174.090 0.229 0.000 1.222 101 c CA -1.333 55.140 56.329 0.240 0.000 1.474 101 c CB 1.258 43.832 42.510 0.106 0.000 2.125 101 c HN 0.630 nan 8.230 nan 0.000 0.479 102 D N 1.983 122.499 120.400 0.194 0.000 2.193 102 D HA 0.670 5.305 4.640 -0.008 0.000 0.244 102 D C -0.441 175.907 176.300 0.080 0.000 1.064 102 D CA -0.033 54.062 54.000 0.157 0.000 0.845 102 D CB 2.073 42.968 40.800 0.159 0.000 1.148 102 D HN 0.540 nan 8.370 nan 0.000 0.464 103 V N 1.303 121.265 119.914 0.079 0.000 2.735 103 V HA 0.695 4.810 4.120 -0.008 0.000 0.310 103 V C 0.925 177.040 176.094 0.036 0.000 1.061 103 V CA -0.902 61.428 62.300 0.051 0.000 0.913 103 V CB 2.107 33.967 31.823 0.060 0.000 1.005 103 V HN 0.596 nan 8.190 nan 0.000 0.428 104 G N 1.385 110.191 108.800 0.011 0.000 2.588 104 G HA2 0.358 4.313 3.960 -0.008 0.000 0.278 104 G HA3 0.358 4.313 3.960 -0.008 0.000 0.278 104 G C 1.230 176.136 174.900 0.009 0.000 1.307 104 G CA 0.369 45.462 45.100 -0.012 0.000 1.016 104 G HN 0.969 nan 8.290 nan 0.000 0.503 105 S N -0.349 115.342 115.700 -0.014 0.000 2.400 105 S HA -0.194 4.271 4.470 -0.008 0.000 0.232 105 S C 1.575 176.193 174.600 0.030 0.000 1.025 105 S CA 1.942 60.151 58.200 0.014 0.000 0.993 105 S CB -0.269 62.925 63.200 -0.009 0.000 0.808 105 S HN 0.702 nan 8.310 nan 0.000 0.478 106 D N 0.475 120.881 120.400 0.010 0.000 2.355 106 D HA 0.191 4.826 4.640 -0.008 0.000 0.218 106 D C 1.471 177.771 176.300 0.001 0.000 1.004 106 D CA 0.772 54.774 54.000 0.002 0.000 0.880 106 D CB -0.646 40.150 40.800 -0.007 0.000 0.911 106 D HN 0.688 nan 8.370 nan 0.000 0.528 107 G N 0.544 109.351 108.800 0.011 0.000 2.175 107 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.244 107 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.244 107 G C 0.331 175.225 174.900 -0.010 0.000 0.982 107 G CA 0.357 45.458 45.100 0.001 0.000 0.641 107 G HN 0.790 nan 8.290 nan 0.000 0.527 108 S N -0.148 115.546 115.700 -0.011 0.000 2.580 108 S HA 0.653 5.118 4.470 -0.008 0.000 0.274 108 S C 0.296 174.886 174.600 -0.018 0.000 1.329 108 S CA -0.443 57.745 58.200 -0.019 0.000 1.036 108 S CB 2.075 65.262 63.200 -0.021 0.000 0.919 108 S HN 1.371 nan 8.310 nan 0.000 0.515 109 L N 3.560 124.766 121.223 -0.029 0.000 2.369 109 L HA 0.330 4.665 4.340 -0.008 0.000 0.279 109 L C 0.516 177.366 176.870 -0.034 0.000 1.108 109 L CA 0.100 54.921 54.840 -0.030 0.000 0.852 109 L CB -0.255 41.776 42.059 -0.047 0.000 1.169 109 L HN 0.912 nan 8.230 nan 0.000 0.452 110 L N 4.119 125.326 121.223 -0.025 0.000 2.168 110 L HA 0.268 4.604 4.340 -0.008 0.000 0.203 110 L C 0.962 177.794 176.870 -0.063 0.000 1.078 110 L CA 0.290 55.109 54.840 -0.034 0.000 0.780 110 L CB -0.100 41.949 42.059 -0.017 0.000 0.939 110 L HN 0.656 nan 8.230 nan 0.000 0.451 111 R N -0.671 119.780 120.500 -0.081 0.000 2.604 111 R HA 0.498 4.833 4.340 -0.008 0.000 0.261 111 R C -1.367 174.800 176.300 -0.221 0.000 1.080 111 R CA -0.321 55.666 56.100 -0.187 0.000 0.917 111 R CB 1.809 31.957 30.300 -0.254 0.000 1.252 111 R HN 0.009 nan 8.270 nan 0.000 0.456 112 G N 1.806 110.433 108.800 -0.288 0.000 2.498 112 G HA2 0.659 4.614 3.960 -0.008 0.000 0.312 112 G HA3 0.659 4.614 3.960 -0.008 0.000 0.312 112 G C -1.837 172.872 174.900 -0.318 0.000 1.230 112 G CA -0.403 44.596 45.100 -0.169 0.000 0.968 112 G HN 0.381 nan 8.290 nan 0.000 0.481 113 Y N -0.731 119.705 120.300 0.226 0.000 2.512 113 Y HA 0.646 5.191 4.550 -0.008 0.000 0.348 113 Y C -0.214 175.864 175.900 0.296 0.000 0.990 113 Y CA -0.950 57.271 58.100 0.202 0.000 1.033 113 Y CB 3.141 41.684 38.460 0.139 0.000 1.259 113 Y HN 0.579 nan 8.280 nan 0.000 0.461 114 E N 2.620 123.003 120.200 0.306 0.000 2.367 114 E HA 0.333 4.678 4.350 -0.008 0.000 0.292 114 E C -1.813 174.915 176.600 0.214 0.000 0.900 114 E CA -0.572 55.909 56.400 0.136 0.000 0.807 114 E CB 0.968 30.571 29.700 -0.162 0.000 1.337 114 E HN 0.612 nan 8.360 nan 0.000 0.394 115 Q N 2.620 122.479 119.800 0.097 0.000 2.482 115 Q HA 0.614 4.949 4.340 -0.008 0.000 0.286 115 Q C -1.239 174.729 176.000 -0.053 0.000 1.007 115 Q CA -0.965 54.940 55.803 0.169 0.000 0.801 115 Q CB 1.488 30.342 28.738 0.194 0.000 1.455 115 Q HN 0.309 nan 8.270 nan 0.000 0.398 116 F N 0.008 120.096 119.950 0.229 0.000 2.588 116 F HA 0.859 5.381 4.527 -0.008 0.000 0.314 116 F C -0.514 175.427 175.800 0.235 0.000 1.069 116 F CA -0.645 57.480 58.000 0.207 0.000 0.931 116 F CB 2.674 41.784 39.000 0.184 0.000 1.260 116 F HN 0.834 nan 8.300 nan 0.000 0.465 117 A N 1.679 124.743 122.820 0.407 0.000 2.414 117 A HA 0.712 5.027 4.320 -0.008 0.000 0.306 117 A C -2.411 175.361 177.584 0.314 0.000 1.054 117 A CA -0.612 51.624 52.037 0.331 0.000 0.724 117 A CB 1.211 20.349 19.000 0.231 0.000 1.267 117 A HN 0.670 nan 8.150 nan 0.000 0.418 118 Y N 1.423 121.788 120.300 0.109 0.000 2.341 118 Y HA 0.434 4.979 4.550 -0.008 0.000 0.338 118 Y C -0.135 175.783 175.900 0.031 0.000 0.965 118 Y CA -0.845 57.258 58.100 0.005 0.000 1.108 118 Y CB 1.104 39.486 38.460 -0.131 0.000 1.180 118 Y HN 0.890 nan 8.280 nan 0.000 0.458 119 D N 4.430 124.602 120.400 -0.380 0.000 2.751 119 D HA -0.193 4.443 4.640 -0.008 0.000 0.233 119 D C 1.183 177.427 176.300 -0.093 0.000 1.149 119 D CA 1.927 55.751 54.000 -0.293 0.000 0.682 119 D CB -1.166 39.374 40.800 -0.432 0.000 1.068 119 D HN 1.231 nan 8.370 nan 0.000 0.429 120 G N -0.284 108.514 108.800 -0.004 0.000 2.162 120 G HA2 -0.385 3.570 3.960 -0.008 0.000 0.260 120 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.260 120 G C 0.326 175.268 174.900 0.070 0.000 0.976 120 G CA 0.539 45.664 45.100 0.043 0.000 0.655 120 G HN 0.661 nan 8.290 nan 0.000 0.533 121 R N 0.654 121.209 120.500 0.092 0.000 2.514 121 R HA 0.446 4.781 4.340 -0.008 0.000 0.301 121 R C -0.822 175.597 176.300 0.198 0.000 0.962 121 R CA -0.829 55.346 56.100 0.125 0.000 0.882 121 R CB 0.629 30.993 30.300 0.108 0.000 1.143 121 R HN 0.059 nan 8.270 nan 0.000 0.452 122 D N 3.205 123.714 120.400 0.181 0.000 2.533 122 D HA -0.089 4.546 4.640 -0.008 0.000 0.236 122 D C -0.047 176.417 176.300 0.273 0.000 1.137 122 D CA 0.686 54.816 54.000 0.218 0.000 0.867 122 D CB 0.576 41.474 40.800 0.164 0.000 1.170 122 D HN 0.525 nan 8.370 nan 0.000 0.474 123 Y N 2.717 123.124 120.300 0.180 0.000 2.583 123 Y HA 0.384 4.930 4.550 -0.008 0.000 0.270 123 Y C 0.204 176.177 175.900 0.121 0.000 1.113 123 Y CA 0.090 58.280 58.100 0.150 0.000 1.307 123 Y CB 0.710 39.267 38.460 0.162 0.000 1.369 123 Y HN 0.411 nan 8.280 nan 0.000 0.506 124 I N 0.688 121.400 120.570 0.237 0.000 2.752 124 I HA 0.645 4.810 4.170 -0.008 0.000 0.295 124 I C -1.837 174.526 176.117 0.410 0.000 1.219 124 I CA -1.001 60.404 61.300 0.175 0.000 1.030 124 I CB 2.072 40.050 38.000 -0.037 0.000 1.259 124 I HN 0.157 nan 8.210 nan 0.000 0.423 125 A N 6.081 129.158 122.820 0.429 0.000 2.486 125 A HA 0.666 4.981 4.320 -0.008 0.000 0.300 125 A C -1.830 175.996 177.584 0.404 0.000 1.048 125 A CA -0.509 51.784 52.037 0.427 0.000 0.696 125 A CB 1.730 20.887 19.000 0.261 0.000 1.278 125 A HN 0.596 nan 8.150 nan 0.000 0.405 126 L N 2.047 123.392 121.223 0.203 0.000 2.367 126 L HA 0.317 4.652 4.340 -0.008 0.000 0.275 126 L C 0.132 176.925 176.870 -0.128 0.000 1.129 126 L CA -0.054 54.620 54.840 -0.277 0.000 0.839 126 L CB 0.187 41.973 42.059 -0.455 0.000 1.133 126 L HN 0.726 nan 8.230 nan 0.000 0.453 127 N N 2.889 121.484 118.700 -0.176 0.000 2.354 127 N HA 0.040 4.775 4.740 -0.008 0.000 0.246 127 N C 0.768 176.211 175.510 -0.113 0.000 1.285 127 N CA -0.384 52.607 53.050 -0.098 0.000 0.925 127 N CB 0.442 38.878 38.487 -0.085 0.000 1.174 127 N HN 0.535 nan 8.380 nan 0.000 0.478 128 E N 0.401 120.551 120.200 -0.083 0.000 2.265 128 E HA -0.161 4.184 4.350 -0.008 0.000 0.196 128 E C 0.663 177.205 176.600 -0.097 0.000 0.996 128 E CA 0.777 57.120 56.400 -0.094 0.000 0.832 128 E CB -0.207 29.448 29.700 -0.075 0.000 0.756 128 E HN 0.595 nan 8.360 nan 0.000 0.491 129 D N 0.534 120.877 120.400 -0.095 0.000 2.371 129 D HA -0.158 4.477 4.640 -0.008 0.000 0.221 129 D C 1.084 177.316 176.300 -0.114 0.000 0.986 129 D CA 0.096 54.041 54.000 -0.092 0.000 0.899 129 D CB -0.404 40.348 40.800 -0.080 0.000 0.902 129 D HN 0.146 nan 8.370 nan 0.000 0.530 130 L N -1.872 119.263 121.223 -0.146 0.000 4.001 130 L HA -0.309 4.026 4.340 -0.008 0.000 0.413 130 L C 1.214 177.962 176.870 -0.203 0.000 1.185 130 L CA 0.895 55.636 54.840 -0.164 0.000 0.963 130 L CB -1.469 40.525 42.059 -0.109 0.000 1.976 130 L HN 0.223 nan 8.230 nan 0.000 0.939 131 K N -0.080 120.177 120.400 -0.238 0.000 2.556 131 K HA 0.148 4.463 4.320 -0.008 0.000 0.201 131 K C 0.615 177.043 176.600 -0.287 0.000 1.423 131 K CA 1.133 57.295 56.287 -0.208 0.000 1.010 131 K CB 0.590 33.025 32.500 -0.108 0.000 1.409 131 K HN 0.348 nan 8.250 nan 0.000 0.538 132 T N -1.933 112.446 114.554 -0.293 0.000 2.940 132 T HA 0.631 4.976 4.350 -0.008 0.000 0.288 132 T C -0.841 173.662 174.700 -0.328 0.000 1.033 132 T CA -0.722 61.248 62.100 -0.217 0.000 1.033 132 T CB 0.981 69.816 68.868 -0.055 0.000 1.079 132 T HN 0.166 nan 8.240 nan 0.000 0.496 133 W N 0.426 121.748 121.300 0.036 0.000 2.606 133 W HA 0.542 5.197 4.660 -0.008 0.000 0.332 133 W C -0.164 176.365 176.519 0.016 0.000 1.052 133 W CA -0.746 56.623 57.345 0.039 0.000 1.223 133 W CB 1.835 31.316 29.460 0.035 0.000 1.383 133 W HN 0.572 nan 8.180 nan 0.000 0.524 134 T N 2.826 117.534 114.554 0.258 0.000 2.749 134 T HA 0.620 4.966 4.350 -0.008 0.000 0.287 134 T C -0.282 174.490 174.700 0.119 0.000 0.970 134 T CA -0.357 61.831 62.100 0.148 0.000 0.980 134 T CB 0.638 69.573 68.868 0.112 0.000 0.924 134 T HN 0.470 nan 8.240 nan 0.000 0.456 135 A N 2.173 125.013 122.820 0.034 0.000 2.318 135 A HA 0.754 5.069 4.320 -0.008 0.000 0.317 135 A C 1.191 178.722 177.584 -0.088 0.000 1.159 135 A CA -0.657 51.329 52.037 -0.086 0.000 0.799 135 A CB 0.808 19.728 19.000 -0.134 0.000 1.194 135 A HN 0.911 nan 8.150 nan 0.000 0.479 136 A N 2.087 124.831 122.820 -0.127 0.000 2.014 136 A HA 0.317 4.633 4.320 -0.008 0.000 0.218 136 A C 0.757 178.323 177.584 -0.030 0.000 1.163 136 A CA 1.887 53.897 52.037 -0.045 0.000 0.652 136 A CB -0.318 18.683 19.000 0.001 0.000 0.808 136 A HN 1.001 nan 8.150 nan 0.000 0.449 137 D N -4.083 116.254 120.400 -0.106 0.000 2.851 137 D HA 0.183 4.818 4.640 -0.008 0.000 0.339 137 D C 0.538 176.745 176.300 -0.156 0.000 1.347 137 D CA -0.095 53.883 54.000 -0.038 0.000 0.888 137 D CB -0.643 40.197 40.800 0.066 0.000 1.431 137 D HN 0.191 nan 8.370 nan 0.000 0.509 138 F N 0.131 120.029 119.950 -0.086 0.000 2.161 138 F HA 0.118 4.640 4.527 -0.008 0.000 0.300 138 F C 2.013 177.648 175.800 -0.275 0.000 1.089 138 F CA 1.782 59.687 58.000 -0.158 0.000 1.282 138 F CB -1.094 37.825 39.000 -0.135 0.000 1.010 138 F HN 0.384 nan 8.300 nan 0.000 0.485 139 A N 1.177 123.053 122.820 -1.573 0.000 1.872 139 A HA 0.154 4.469 4.320 -0.008 0.000 0.214 139 A C 2.485 179.655 177.584 -0.692 0.000 1.187 139 A CA 1.610 52.878 52.037 -1.282 0.000 0.614 139 A CB -1.523 16.637 19.000 -1.399 0.000 0.826 139 A HN 0.562 nan 8.150 nan 0.000 0.442 140 A N -0.223 122.132 122.820 -0.775 0.000 1.972 140 A HA -0.165 4.150 4.320 -0.008 0.000 0.219 140 A C 2.210 179.492 177.584 -0.502 0.000 1.169 140 A CA 1.472 52.950 52.037 -0.932 0.000 0.635 140 A CB -0.473 17.872 19.000 -1.093 0.000 0.810 140 A HN 0.545 nan 8.150 nan 0.000 0.446 141 R N -0.634 119.637 120.500 -0.382 0.000 2.092 141 R HA -0.042 4.293 4.340 -0.008 0.000 0.231 141 R C 1.917 178.063 176.300 -0.257 0.000 1.119 141 R CA 1.487 57.438 56.100 -0.249 0.000 0.970 141 R CB -0.469 29.734 30.300 -0.162 0.000 0.864 141 R HN 0.596 nan 8.270 nan 0.000 0.440 142 I N 0.301 120.664 120.570 -0.345 0.000 2.179 142 I HA -0.267 3.898 4.170 -0.008 0.000 0.242 142 I C 2.210 178.168 176.117 -0.264 0.000 1.088 142 I CA 1.255 62.351 61.300 -0.340 0.000 1.357 142 I CB -0.267 37.372 38.000 -0.602 0.000 1.051 142 I HN 0.053 nan 8.210 nan 0.000 0.409 143 S N 0.317 115.857 115.700 -0.266 0.000 2.370 143 S HA -0.231 4.234 4.470 -0.008 0.000 0.226 143 S C 2.063 176.459 174.600 -0.341 0.000 1.033 143 S CA 1.396 59.457 58.200 -0.232 0.000 1.011 143 S CB -0.404 62.695 63.200 -0.168 0.000 0.852 143 S HN 0.359 nan 8.310 nan 0.000 0.457 144 R N 1.651 121.939 120.500 -0.354 0.000 2.091 144 R HA -0.125 4.210 4.340 -0.008 0.000 0.238 144 R C 1.761 177.929 176.300 -0.221 0.000 1.136 144 R CA 1.725 57.610 56.100 -0.357 0.000 0.959 144 R CB -0.296 29.886 30.300 -0.197 0.000 0.856 144 R HN 0.301 nan 8.270 nan 0.000 0.437 145 N N 0.700 119.305 118.700 -0.159 0.000 2.166 145 N HA -0.149 4.586 4.740 -0.008 0.000 0.186 145 N C 1.423 176.877 175.510 -0.094 0.000 1.019 145 N CA 1.327 54.319 53.050 -0.096 0.000 0.856 145 N CB -0.103 38.330 38.487 -0.090 0.000 0.993 145 N HN 0.335 nan 8.380 nan 0.000 0.426 146 K N 0.660 120.979 120.400 -0.135 0.000 2.057 146 K HA 0.032 4.347 4.320 -0.008 0.000 0.206 146 K C 2.115 178.646 176.600 -0.115 0.000 1.050 146 K CA 0.646 56.862 56.287 -0.118 0.000 0.935 146 K CB -0.200 32.216 32.500 -0.140 0.000 0.715 146 K HN 0.135 nan 8.250 nan 0.000 0.439 147 L N 1.194 122.297 121.223 -0.200 0.000 2.083 147 L HA -0.171 4.164 4.340 -0.008 0.000 0.209 147 L C 2.410 179.328 176.870 0.079 0.000 1.083 147 L CA 1.037 55.790 54.840 -0.146 0.000 0.752 147 L CB -0.339 41.410 42.059 -0.516 0.000 0.899 147 L HN 0.191 nan 8.230 nan 0.000 0.433 148 E N 0.064 120.298 120.200 0.058 0.000 2.047 148 E HA -0.240 4.105 4.350 -0.008 0.000 0.191 148 E C 2.244 178.899 176.600 0.091 0.000 0.987 148 E CA 0.960 57.443 56.400 0.138 0.000 0.799 148 E CB -0.133 29.633 29.700 0.109 0.000 0.752 148 E HN 0.232 nan 8.360 nan 0.000 0.449 149 R N 1.441 121.965 120.500 0.039 0.000 2.105 149 R HA -0.127 4.208 4.340 -0.008 0.000 0.239 149 R C 1.178 177.504 176.300 0.043 0.000 1.135 149 R CA 1.543 57.659 56.100 0.028 0.000 0.967 149 R CB -0.202 30.098 30.300 -0.000 0.000 0.861 149 R HN 0.032 nan 8.270 nan 0.000 0.442 150 D N -1.050 119.383 120.400 0.054 0.000 2.340 150 D HA 0.161 4.797 4.640 -0.008 0.000 0.220 150 D C 0.545 176.925 176.300 0.133 0.000 1.039 150 D CA 0.948 54.993 54.000 0.074 0.000 0.866 150 D CB 0.212 41.042 40.800 0.049 0.000 0.913 150 D HN 0.429 nan 8.370 nan 0.000 0.523 151 G N 1.129 110.020 108.800 0.152 0.000 2.249 151 G HA2 -0.372 3.583 3.960 -0.008 0.000 0.273 151 G HA3 -0.372 3.583 3.960 -0.008 0.000 0.273 151 G C 0.687 175.719 174.900 0.220 0.000 1.036 151 G CA 0.410 45.607 45.100 0.161 0.000 0.824 151 G HN 0.376 nan 8.290 nan 0.000 0.504 152 F N 0.941 120.996 119.950 0.175 0.000 2.186 152 F HA 0.211 4.733 4.527 -0.008 0.000 0.299 152 F C 2.521 178.511 175.800 0.316 0.000 1.090 152 F CA 2.026 60.158 58.000 0.220 0.000 1.307 152 F CB -0.379 38.737 39.000 0.193 0.000 1.019 152 F HN 0.327 nan 8.300 nan 0.000 0.489 153 A N 0.097 123.115 122.820 0.330 0.000 1.908 153 A HA -0.219 4.097 4.320 -0.008 0.000 0.218 153 A C 1.993 179.546 177.584 -0.052 0.000 1.181 153 A CA 2.116 54.195 52.037 0.070 0.000 0.627 153 A CB -1.016 17.971 19.000 -0.022 0.000 0.818 153 A HN 0.420 nan 8.150 nan 0.000 0.445 154 D N 0.011 120.407 120.400 -0.006 0.000 2.144 154 D HA -0.098 4.537 4.640 -0.008 0.000 0.199 154 D C 1.954 178.218 176.300 -0.061 0.000 0.984 154 D CA 0.989 54.972 54.000 -0.028 0.000 0.834 154 D CB -0.349 40.453 40.800 0.004 0.000 0.955 154 D HN 0.473 nan 8.370 nan 0.000 0.465 155 L N -0.112 121.059 121.223 -0.087 0.000 2.046 155 L HA -0.193 4.142 4.340 -0.008 0.000 0.208 155 L C 2.448 179.228 176.870 -0.151 0.000 1.077 155 L CA 1.111 55.888 54.840 -0.105 0.000 0.747 155 L CB -0.447 41.557 42.059 -0.092 0.000 0.896 155 L HN 0.116 nan 8.230 nan 0.000 0.432 156 H N 0.132 118.954 119.070 -0.413 0.000 2.389 156 H HA -0.141 4.410 4.556 -0.008 0.000 0.299 156 H C 2.416 177.697 175.328 -0.078 0.000 1.081 156 H CA 1.566 57.423 56.048 -0.319 0.000 1.345 156 H CB 0.096 29.569 29.762 -0.482 0.000 1.393 156 H HN 0.051 nan 8.280 nan 0.000 0.520 157 R N -0.078 120.333 120.500 -0.148 0.000 2.081 157 R HA -0.114 4.222 4.340 -0.008 0.000 0.235 157 R C 2.303 178.525 176.300 -0.130 0.000 1.131 157 R CA 1.189 57.201 56.100 -0.147 0.000 0.960 157 R CB -0.376 29.866 30.300 -0.096 0.000 0.856 157 R HN 0.403 nan 8.270 nan 0.000 0.436 158 A N 0.117 122.885 122.820 -0.087 0.000 1.902 158 A HA -0.227 4.088 4.320 -0.008 0.000 0.217 158 A C 1.993 179.547 177.584 -0.050 0.000 1.181 158 A CA 1.365 53.367 52.037 -0.058 0.000 0.623 158 A CB -0.869 18.113 19.000 -0.029 0.000 0.818 158 A HN 0.636 nan 8.150 nan 0.000 0.443 159 Y N 0.553 120.752 120.300 -0.168 0.000 2.145 159 Y HA -0.182 4.363 4.550 -0.008 0.000 0.286 159 Y C 1.908 177.725 175.900 -0.138 0.000 1.145 159 Y CA 1.894 59.908 58.100 -0.143 0.000 1.148 159 Y CB -0.348 38.009 38.460 -0.171 0.000 0.981 159 Y HN 0.213 nan 8.280 nan 0.000 0.507 160 L N 0.026 121.070 121.223 -0.297 0.000 2.046 160 L HA -0.211 4.124 4.340 -0.008 0.000 0.208 160 L C 2.306 179.035 176.870 -0.236 0.000 1.077 160 L CA 1.937 56.594 54.840 -0.305 0.000 0.747 160 L CB -0.505 41.426 42.059 -0.214 0.000 0.896 160 L HN 0.265 nan 8.230 nan 0.000 0.432 161 E N -0.716 119.378 120.200 -0.176 0.000 2.285 161 E HA -0.053 4.292 4.350 -0.008 0.000 0.194 161 E C 1.684 178.209 176.600 -0.126 0.000 0.997 161 E CA 0.623 56.947 56.400 -0.126 0.000 0.845 161 E CB 0.123 29.766 29.700 -0.095 0.000 0.782 161 E HN 0.551 nan 8.360 nan 0.000 0.491 162 G N 0.603 109.310 108.800 -0.155 0.000 2.508 162 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.217 162 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.217 162 G C 1.185 175.983 174.900 -0.171 0.000 2.004 162 G CA -0.025 44.998 45.100 -0.129 0.000 0.750 162 G HN 0.027 nan 8.290 nan 0.000 0.730 163 E N 0.073 120.162 120.200 -0.185 0.000 2.097 163 E HA -0.156 4.189 4.350 -0.008 0.000 0.196 163 E C 2.334 178.772 176.600 -0.271 0.000 1.000 163 E CA 1.447 57.746 56.400 -0.168 0.000 0.804 163 E CB -0.889 28.793 29.700 -0.029 0.000 0.740 163 E HN 0.297 nan 8.360 nan 0.000 0.454 164 c N -1.041 117.206 118.600 -0.588 0.000 2.436 164 c HA -0.096 4.469 4.570 -0.008 0.000 0.277 164 c C 2.668 176.664 174.090 -0.157 0.000 1.241 164 c CA 1.167 57.237 56.329 -0.432 0.000 1.721 164 c CB -1.028 41.135 42.510 -0.577 0.000 2.043 164 c HN 0.354 nan 8.230 nan 0.000 0.472 165 V N 0.679 120.495 119.914 -0.162 0.000 2.427 165 V HA -0.172 3.943 4.120 -0.008 0.000 0.248 165 V C 2.367 178.393 176.094 -0.114 0.000 1.051 165 V CA 2.328 64.569 62.300 -0.098 0.000 1.048 165 V CB -0.752 31.018 31.823 -0.088 0.000 0.666 165 V HN 0.612 nan 8.190 nan 0.000 0.456 166 E N 0.592 120.713 120.200 -0.132 0.000 2.072 166 E HA -0.175 4.171 4.350 -0.008 0.000 0.191 166 E C 2.376 178.854 176.600 -0.203 0.000 0.985 166 E CA 1.589 57.905 56.400 -0.140 0.000 0.801 166 E CB -0.245 29.387 29.700 -0.114 0.000 0.750 166 E HN 0.737 nan 8.360 nan 0.000 0.452 167 S N 1.143 116.714 115.700 -0.215 0.000 2.371 167 S HA -0.135 4.330 4.470 -0.008 0.000 0.224 167 S C 2.108 176.339 174.600 -0.615 0.000 1.029 167 S CA 0.635 58.582 58.200 -0.421 0.000 0.978 167 S CB -0.325 62.761 63.200 -0.190 0.000 0.833 167 S HN 0.178 nan 8.310 nan 0.000 0.466 168 L N 2.543 123.626 121.223 -0.232 0.000 2.012 168 L HA -0.020 4.315 4.340 -0.008 0.000 0.210 168 L C 2.704 179.439 176.870 -0.225 0.000 1.073 168 L CA 2.298 57.067 54.840 -0.119 0.000 0.748 168 L CB -1.029 41.027 42.059 -0.005 0.000 0.891 168 L HN 0.466 nan 8.230 nan 0.000 0.431 169 R N -0.515 119.854 120.500 -0.219 0.000 2.081 169 R HA -0.221 4.114 4.340 -0.008 0.000 0.235 169 R C 2.562 178.701 176.300 -0.268 0.000 1.131 169 R CA 1.770 57.743 56.100 -0.212 0.000 0.960 169 R CB -0.426 29.779 30.300 -0.157 0.000 0.856 169 R HN 0.456 nan 8.270 nan 0.000 0.436 170 R N -0.627 119.667 120.500 -0.343 0.000 2.073 170 R HA -0.187 4.148 4.340 -0.008 0.000 0.234 170 R C 1.770 177.850 176.300 -0.365 0.000 1.134 170 R CA 1.867 57.760 56.100 -0.347 0.000 0.952 170 R CB -0.413 29.655 30.300 -0.387 0.000 0.850 170 R HN 0.304 nan 8.270 nan 0.000 0.433 171 Y N 0.934 121.031 120.300 -0.338 0.000 2.224 171 Y HA -0.136 4.409 4.550 -0.007 0.000 0.289 171 Y C 2.157 177.591 175.900 -0.776 0.000 1.146 171 Y CA 0.845 58.542 58.100 -0.673 0.000 1.182 171 Y CB -0.648 37.431 38.460 -0.635 0.000 0.983 171 Y HN 0.043 nan 8.280 nan 0.000 0.524 172 L N -0.330 120.660 121.223 -0.387 0.000 2.046 172 L HA -0.185 4.150 4.340 -0.008 0.000 0.208 172 L C 2.366 179.020 176.870 -0.359 0.000 1.077 172 L CA 1.370 55.972 54.840 -0.396 0.000 0.747 172 L CB -0.473 41.347 42.059 -0.399 0.000 0.896 172 L HN 0.150 nan 8.230 nan 0.000 0.432 173 E N 0.212 120.230 120.200 -0.302 0.000 2.150 173 E HA -0.140 4.205 4.350 -0.008 0.000 0.193 173 E C 2.350 178.804 176.600 -0.244 0.000 0.985 173 E CA 1.045 57.308 56.400 -0.228 0.000 0.814 173 E CB -0.124 29.472 29.700 -0.173 0.000 0.752 173 E HN 0.518 nan 8.360 nan 0.000 0.466 174 L N -0.157 120.862 121.223 -0.340 0.000 2.131 174 L HA -0.000 4.335 4.340 -0.008 0.000 0.206 174 L C 2.414 178.998 176.870 -0.476 0.000 1.087 174 L CA 1.138 55.785 54.840 -0.322 0.000 0.767 174 L CB -0.432 41.453 42.059 -0.291 0.000 0.917 174 L HN 0.154 nan 8.230 nan 0.000 0.441 175 G N -1.041 107.230 108.800 -0.882 0.000 2.453 175 G HA2 -0.054 3.902 3.960 -0.008 0.000 0.215 175 G HA3 -0.054 3.902 3.960 -0.008 0.000 0.215 175 G C 0.881 175.606 174.900 -0.291 0.000 1.147 175 G CA 0.066 44.657 45.100 -0.847 0.000 0.802 175 G HN 0.237 nan 8.290 nan 0.000 0.535 176 K N -0.906 119.345 120.400 -0.248 0.000 2.004 176 K HA -0.250 4.065 4.320 -0.008 0.000 0.116 176 K C 1.385 177.951 176.600 -0.057 0.000 1.340 176 K CA 1.729 57.942 56.287 -0.123 0.000 0.509 176 K CB -0.831 31.621 32.500 -0.081 0.000 0.538 176 K HN 0.127 nan 8.250 nan 0.000 0.955 177 E N 0.599 120.790 120.200 -0.015 0.000 2.285 177 E HA -0.021 4.324 4.350 -0.008 0.000 0.194 177 E C 1.986 178.607 176.600 0.036 0.000 0.997 177 E CA 1.218 57.630 56.400 0.019 0.000 0.845 177 E CB -0.204 29.509 29.700 0.023 0.000 0.782 177 E HN 0.480 nan 8.360 nan 0.000 0.491 178 T N 1.494 116.074 114.554 0.043 0.000 2.788 178 T HA -0.131 4.214 4.350 -0.008 0.000 0.268 178 T C 1.798 176.555 174.700 0.095 0.000 1.044 178 T CA 0.982 63.128 62.100 0.076 0.000 1.139 178 T CB -0.061 68.882 68.868 0.125 0.000 0.867 178 T HN 0.075 nan 8.240 nan 0.000 0.454 179 L N -0.176 121.102 121.223 0.093 0.000 2.253 179 L HA 0.372 4.707 4.340 -0.008 0.000 0.205 179 L C 1.753 178.689 176.870 0.111 0.000 1.078 179 L CA 1.358 56.274 54.840 0.126 0.000 0.805 179 L CB -0.182 41.920 42.059 0.072 0.000 0.963 179 L HN 0.174 nan 8.230 nan 0.000 0.459 180 L N -0.507 120.764 121.223 0.081 0.000 2.513 180 L HA 0.163 4.498 4.340 -0.008 0.000 0.222 180 L C 1.107 178.075 176.870 0.163 0.000 1.096 180 L CA -0.194 54.724 54.840 0.131 0.000 0.857 180 L CB -0.267 41.840 42.059 0.078 0.000 1.026 180 L HN 0.124 nan 8.230 nan 0.000 0.469 181 R N 2.186 122.760 120.500 0.123 0.000 2.504 181 R HA -0.015 4.320 4.340 -0.008 0.000 0.291 181 R C 0.070 176.500 176.300 0.216 0.000 0.974 181 R CA 0.128 56.306 56.100 0.131 0.000 1.077 181 R CB 0.523 30.875 30.300 0.087 0.000 0.926 181 R HN 0.181 nan 8.270 nan 0.000 0.407 182 S N 3.110 118.943 115.700 0.223 0.000 2.585 182 S HA 0.271 4.736 4.470 -0.008 0.000 0.277 182 S C -0.742 174.027 174.600 0.282 0.000 1.241 182 S CA -0.969 57.418 58.200 0.311 0.000 1.041 182 S CB 1.896 65.246 63.200 0.250 0.000 0.987 182 S HN 0.567 nan 8.310 nan 0.000 0.512 183 D N 3.327 123.943 120.400 0.359 0.000 2.425 183 D HA 0.434 5.069 4.640 -0.008 0.000 0.240 183 D C -2.523 173.925 176.300 0.246 0.000 1.080 183 D CA -1.333 52.822 54.000 0.257 0.000 0.836 183 D CB 1.915 42.854 40.800 0.231 0.000 1.125 183 D HN 0.367 nan 8.370 nan 0.000 0.525 184 P HA 0.247 nan 4.420 nan 0.000 0.276 184 P C -2.656 174.662 177.300 0.030 0.000 1.244 184 P CA -1.443 61.706 63.100 0.081 0.000 0.801 184 P CB 0.274 32.037 31.700 0.105 0.000 1.006 185 P HA 0.231 nan 4.420 nan 0.000 0.275 185 P C -0.585 176.760 177.300 0.075 0.000 1.228 185 P CA -0.048 63.080 63.100 0.048 0.000 0.786 185 P CB 0.830 32.435 31.700 -0.159 0.000 0.927 186 K N 1.396 121.878 120.400 0.137 0.000 2.213 186 K HA 0.671 4.986 4.320 -0.008 0.000 0.270 186 K C -0.329 176.380 176.600 0.180 0.000 1.002 186 K CA -0.666 55.698 56.287 0.128 0.000 0.868 186 K CB 1.806 34.377 32.500 0.118 0.000 1.093 186 K HN 0.493 nan 8.250 nan 0.000 0.454 187 A N 3.232 126.145 122.820 0.154 0.000 2.355 187 A HA 0.582 4.898 4.320 -0.008 0.000 0.324 187 A C -1.033 176.698 177.584 0.245 0.000 1.117 187 A CA -0.659 51.485 52.037 0.179 0.000 0.785 187 A CB 0.809 19.855 19.000 0.077 0.000 1.254 187 A HN 0.937 nan 8.150 nan 0.000 0.453 188 H N -0.801 118.383 119.070 0.191 0.000 3.016 188 H HA 0.720 5.271 4.556 -0.008 0.000 0.362 188 H C -2.208 173.323 175.328 0.338 0.000 1.233 188 H CA -0.927 55.234 56.048 0.189 0.000 1.124 188 H CB 1.050 30.873 29.762 0.101 0.000 1.850 188 H HN 0.427 nan 8.280 nan 0.000 0.549 189 V N 2.251 122.394 119.914 0.380 0.000 2.495 189 V HA 0.398 4.513 4.120 -0.008 0.000 0.298 189 V C 0.313 176.762 176.094 0.592 0.000 1.031 189 V CA -0.328 62.253 62.300 0.468 0.000 0.871 189 V CB 1.602 33.739 31.823 0.524 0.000 0.988 189 V HN 1.040 nan 8.190 nan 0.000 0.432 190 T N 2.642 117.479 114.554 0.471 0.000 2.942 190 T HA 0.825 5.170 4.350 -0.008 0.000 0.289 190 T C -0.998 173.491 174.700 -0.352 0.000 1.044 190 T CA -0.793 61.430 62.100 0.206 0.000 1.023 190 T CB 2.021 71.089 68.868 0.334 0.000 1.123 190 T HN 0.359 nan 8.240 nan 0.000 0.512 191 L N 1.859 122.520 121.223 -0.936 0.000 2.356 191 L HA 0.512 4.847 4.340 -0.008 0.000 0.277 191 L C -1.228 175.000 176.870 -1.071 0.000 0.996 191 L CA -0.499 53.691 54.840 -1.083 0.000 0.822 191 L CB 1.304 42.407 42.059 -1.593 0.000 1.256 191 L HN 0.793 nan 8.230 nan 0.000 0.413 192 H N 4.671 123.568 119.070 -0.289 0.000 2.991 192 H HA 0.371 4.922 4.556 -0.008 0.000 0.304 192 H C -2.508 172.710 175.328 -0.184 0.000 1.040 192 H CA -1.914 54.017 56.048 -0.195 0.000 1.410 192 H CB 1.244 30.908 29.762 -0.163 0.000 1.529 192 H HN 0.389 nan 8.280 nan 0.000 0.509 193 P HA 0.066 nan 4.420 nan 0.000 0.265 193 P C 0.216 177.486 177.300 -0.049 0.000 1.193 193 P CA 0.161 63.211 63.100 -0.084 0.000 0.765 193 P CB 0.984 32.642 31.700 -0.071 0.000 0.823 194 R N 4.620 125.084 120.500 -0.060 0.000 2.598 194 R HA 0.306 4.641 4.340 -0.008 0.000 0.279 194 R C -1.477 174.800 176.300 -0.040 0.000 0.984 194 R CA -1.682 54.388 56.100 -0.049 0.000 0.999 194 R CB 0.046 30.310 30.300 -0.060 0.000 1.114 194 R HN 0.319 nan 8.270 nan 0.000 0.493 195 P HA -0.124 nan 4.420 nan 0.000 0.219 195 P C 0.181 177.465 177.300 -0.026 0.000 1.146 195 P CA 1.108 64.193 63.100 -0.025 0.000 0.808 195 P CB 0.335 32.023 31.700 -0.020 0.000 0.779 196 E N -1.392 118.790 120.200 -0.030 0.000 2.418 196 E HA 0.118 4.463 4.350 -0.008 0.000 0.197 196 E C 1.543 178.125 176.600 -0.031 0.000 1.026 196 E CA 1.045 57.428 56.400 -0.029 0.000 0.862 196 E CB -0.743 28.937 29.700 -0.033 0.000 0.799 196 E HN 0.269 nan 8.360 nan 0.000 0.518 197 G N 0.660 109.438 108.800 -0.036 0.000 2.184 197 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.206 197 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.206 197 G C -0.030 174.842 174.900 -0.046 0.000 0.995 197 G CA 0.230 45.308 45.100 -0.035 0.000 0.651 197 G HN 0.397 nan 8.290 nan 0.000 0.511 198 D N -0.716 119.649 120.400 -0.059 0.000 2.624 198 D HA 0.807 5.442 4.640 -0.008 0.000 0.257 198 D C -0.036 176.201 176.300 -0.106 0.000 1.167 198 D CA -0.658 53.295 54.000 -0.079 0.000 1.086 198 D CB 1.319 42.069 40.800 -0.082 0.000 1.210 198 D HN 0.790 nan 8.370 nan 0.000 0.631 199 V N -1.448 118.378 119.914 -0.147 0.000 2.971 199 V HA 0.499 4.614 4.120 -0.008 0.000 0.309 199 V C -1.228 174.729 176.094 -0.228 0.000 1.130 199 V CA -0.463 61.727 62.300 -0.183 0.000 0.964 199 V CB 2.185 33.876 31.823 -0.220 0.000 1.029 199 V HN 0.726 nan 8.190 nan 0.000 0.427 200 T N 7.045 121.479 114.554 -0.199 0.000 2.799 200 T HA 0.570 4.915 4.350 -0.008 0.000 0.286 200 T C -0.362 174.182 174.700 -0.261 0.000 0.973 200 T CA -0.134 61.836 62.100 -0.216 0.000 1.035 200 T CB 0.771 69.567 68.868 -0.119 0.000 0.932 200 T HN 0.489 nan 8.240 nan 0.000 0.469 201 L N 3.720 124.712 121.223 -0.386 0.000 2.275 201 L HA 0.571 4.906 4.340 -0.008 0.000 0.288 201 L C 0.462 177.250 176.870 -0.137 0.000 1.046 201 L CA -0.668 53.957 54.840 -0.358 0.000 0.805 201 L CB 1.138 42.753 42.059 -0.741 0.000 1.193 201 L HN 0.418 nan 8.230 nan 0.000 0.426 202 R N 2.950 123.512 120.500 0.104 0.000 2.439 202 R HA 0.407 4.742 4.340 -0.008 0.000 0.310 202 R C -1.285 175.169 176.300 0.257 0.000 0.955 202 R CA -0.445 55.702 56.100 0.077 0.000 0.853 202 R CB 1.532 31.678 30.300 -0.257 0.000 1.171 202 R HN 0.702 nan 8.270 nan 0.000 0.449 203 c N 6.837 125.627 118.600 0.317 0.000 2.255 203 c HA 0.566 5.131 4.570 -0.008 0.000 0.326 203 c C -1.036 173.073 174.090 0.031 0.000 1.258 203 c CA -0.663 55.753 56.329 0.146 0.000 1.676 203 c CB -0.654 41.745 42.510 -0.185 0.000 2.314 203 c HN 0.882 nan 8.230 nan 0.000 0.509 204 W N 4.569 125.823 121.300 -0.076 0.000 2.520 204 W HA 0.616 5.271 4.660 -0.007 0.000 0.323 204 W C 0.018 176.553 176.519 0.026 0.000 1.062 204 W CA -0.468 56.862 57.345 -0.026 0.000 1.215 204 W CB 1.298 30.569 29.460 -0.315 0.000 1.340 204 W HN 0.918 nan 8.180 nan 0.000 0.516 205 A N 4.687 127.728 122.820 0.369 0.000 2.304 205 A HA 0.882 5.197 4.320 -0.008 0.000 0.314 205 A C -1.272 176.642 177.584 0.550 0.000 1.187 205 A CA -0.601 51.627 52.037 0.319 0.000 0.810 205 A CB 0.502 19.546 19.000 0.074 0.000 1.183 205 A HN 0.706 nan 8.150 nan 0.000 0.487 206 L N 1.383 122.888 121.223 0.469 0.000 2.354 206 L HA 0.737 5.072 4.340 -0.008 0.000 0.264 206 L C 1.107 178.161 176.870 0.306 0.000 1.008 206 L CA -0.287 54.783 54.840 0.383 0.000 0.819 206 L CB 2.124 44.363 42.059 0.299 0.000 1.339 206 L HN 1.219 nan 8.230 nan 0.000 0.420 207 G N 1.643 110.526 108.800 0.140 0.000 2.160 207 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.244 207 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.244 207 G C -0.339 174.638 174.900 0.128 0.000 1.022 207 G CA 0.455 45.604 45.100 0.082 0.000 0.741 207 G HN 0.563 nan 8.290 nan 0.000 0.508 208 F N -1.337 118.669 119.950 0.093 0.000 2.440 208 F HA 0.885 5.408 4.527 -0.007 0.000 0.328 208 F C -0.281 175.708 175.800 0.314 0.000 1.070 208 F CA -2.550 55.474 58.000 0.041 0.000 1.011 208 F CB 1.297 40.120 39.000 -0.295 0.000 1.226 208 F HN 0.181 nan 8.300 nan 0.000 0.491 209 Y N 2.565 123.120 120.300 0.425 0.000 2.480 209 Y HA 0.486 5.032 4.550 -0.007 0.000 0.329 209 Y C -2.930 173.290 175.900 0.532 0.000 1.127 209 Y CA -2.357 56.034 58.100 0.485 0.000 1.037 209 Y CB 2.286 40.927 38.460 0.301 0.000 1.320 209 Y HN 0.490 nan 8.280 nan 0.000 0.446 210 P HA 0.256 nan 4.420 nan 0.000 0.297 210 P C -0.079 177.181 177.300 -0.067 0.000 1.303 210 P CA 0.460 63.122 63.100 -0.730 0.000 0.753 210 P CB 0.753 32.084 31.700 -0.616 0.000 1.281 211 A N -1.172 121.386 122.820 -0.436 0.000 1.969 211 A HA -0.085 4.230 4.320 -0.008 0.000 0.218 211 A C 1.049 178.600 177.584 -0.055 0.000 1.169 211 A CA 1.079 52.799 52.037 -0.528 0.000 0.635 211 A CB -1.271 17.000 19.000 -1.216 0.000 0.810 211 A HN 0.505 nan 8.150 nan 0.000 0.445 212 D N -0.028 120.305 120.400 -0.111 0.000 2.487 212 D HA 0.312 4.948 4.640 -0.008 0.000 0.243 212 D C -0.537 175.752 176.300 -0.017 0.000 1.154 212 D CA 0.717 54.666 54.000 -0.084 0.000 0.876 212 D CB 0.236 40.957 40.800 -0.133 0.000 1.161 212 D HN 0.316 nan 8.370 nan 0.000 0.478 213 I N 1.474 122.012 120.570 -0.053 0.000 2.984 213 I HA 0.252 4.417 4.170 -0.008 0.000 0.303 213 I C -1.290 174.761 176.117 -0.111 0.000 1.381 213 I CA -0.394 60.838 61.300 -0.113 0.000 0.988 213 I CB 2.281 40.054 38.000 -0.378 0.000 1.307 213 I HN 0.190 nan 8.210 nan 0.000 0.460 214 T N 6.247 120.732 114.554 -0.114 0.000 2.881 214 T HA 0.561 4.906 4.350 -0.008 0.000 0.291 214 T C -0.879 173.757 174.700 -0.106 0.000 0.990 214 T CA -0.397 61.648 62.100 -0.091 0.000 0.976 214 T CB 1.133 69.960 68.868 -0.068 0.000 0.970 214 T HN 0.266 nan 8.240 nan 0.000 0.438 215 L N 3.038 124.202 121.223 -0.098 0.000 2.322 215 L HA 0.705 5.040 4.340 -0.008 0.000 0.281 215 L C -0.063 176.749 176.870 -0.097 0.000 1.014 215 L CA -0.743 54.024 54.840 -0.122 0.000 0.815 215 L CB 1.810 43.803 42.059 -0.110 0.000 1.247 215 L HN 0.580 nan 8.230 nan 0.000 0.421 216 T N 0.619 115.089 114.554 -0.140 0.000 2.937 216 T HA 0.289 4.635 4.350 -0.008 0.000 0.297 216 T C -0.989 173.651 174.700 -0.101 0.000 0.991 216 T CA -0.530 61.533 62.100 -0.062 0.000 0.990 216 T CB 0.781 69.634 68.868 -0.025 0.000 0.991 216 T HN 0.315 nan 8.240 nan 0.000 0.440 217 W N 2.666 123.999 121.300 0.054 0.000 2.272 217 W HA 0.477 5.132 4.660 -0.008 0.000 0.318 217 W C 0.694 177.271 176.519 0.096 0.000 1.255 217 W CA -0.305 57.091 57.345 0.084 0.000 1.200 217 W CB 0.731 30.241 29.460 0.083 0.000 1.170 217 W HN 0.475 nan 8.180 nan 0.000 0.549 218 Q N 2.196 122.253 119.800 0.429 0.000 2.451 218 Q HA 0.619 4.954 4.340 -0.008 0.000 0.281 218 Q C -1.737 174.431 176.000 0.280 0.000 1.099 218 Q CA -1.510 54.456 55.803 0.272 0.000 0.806 218 Q CB 2.760 31.583 28.738 0.143 0.000 1.419 218 Q HN 0.314 nan 8.270 nan 0.000 0.427 219 L N 2.295 123.594 121.223 0.127 0.000 2.372 219 L HA 0.442 4.777 4.340 -0.008 0.000 0.273 219 L C -1.095 175.750 176.870 -0.042 0.000 0.989 219 L CA -0.062 54.742 54.840 -0.060 0.000 0.841 219 L CB 1.122 43.062 42.059 -0.198 0.000 1.225 219 L HN 0.608 nan 8.230 nan 0.000 0.414 220 N N 4.399 123.072 118.700 -0.045 0.000 2.714 220 N HA -0.218 4.517 4.740 -0.008 0.000 0.252 220 N C 1.034 176.544 175.510 0.000 0.000 1.014 220 N CA 1.362 54.398 53.050 -0.024 0.000 0.735 220 N CB -1.133 37.330 38.487 -0.041 0.000 0.924 220 N HN 1.260 nan 8.380 nan 0.000 0.540 221 G N -1.023 107.788 108.800 0.018 0.000 2.234 221 G HA2 -0.361 3.594 3.960 -0.008 0.000 0.260 221 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.260 221 G C -0.074 174.845 174.900 0.032 0.000 0.987 221 G CA 0.646 45.760 45.100 0.023 0.000 0.625 221 G HN 0.584 nan 8.290 nan 0.000 0.532 222 E N 1.149 121.372 120.200 0.037 0.000 2.229 222 E HA 0.426 4.771 4.350 -0.008 0.000 0.283 222 E C -0.606 176.039 176.600 0.075 0.000 1.030 222 E CA -0.681 55.747 56.400 0.046 0.000 0.836 222 E CB 0.452 30.175 29.700 0.038 0.000 1.068 222 E HN 0.202 nan 8.360 nan 0.000 0.401 223 D N 3.335 123.777 120.400 0.069 0.000 2.417 223 D HA 0.040 4.675 4.640 -0.008 0.000 0.250 223 D C 0.138 176.500 176.300 0.104 0.000 1.166 223 D CA 0.386 54.438 54.000 0.086 0.000 0.881 223 D CB 0.741 41.577 40.800 0.060 0.000 1.164 223 D HN 0.407 nan 8.370 nan 0.000 0.467 224 L N 2.333 123.645 121.223 0.149 0.000 2.928 224 L HA 0.095 4.430 4.340 -0.008 0.000 0.246 224 L C 1.816 178.763 176.870 0.130 0.000 1.239 224 L CA -0.118 54.809 54.840 0.146 0.000 1.035 224 L CB 0.011 42.189 42.059 0.198 0.000 1.360 224 L HN 0.325 nan 8.230 nan 0.000 0.529 225 T N -0.518 114.100 114.554 0.108 0.000 2.737 225 T HA -0.244 4.101 4.350 -0.008 0.000 0.269 225 T C 1.794 176.534 174.700 0.067 0.000 1.040 225 T CA 1.571 63.724 62.100 0.089 0.000 1.142 225 T CB -0.034 68.870 68.868 0.059 0.000 0.861 225 T HN 0.277 nan 8.240 nan 0.000 0.456 226 Q N 0.790 120.622 119.800 0.053 0.000 2.437 226 Q HA -0.005 4.330 4.340 -0.008 0.000 0.210 226 Q C 1.079 177.099 176.000 0.033 0.000 0.972 226 Q CA 0.857 56.682 55.803 0.037 0.000 0.903 226 Q CB 0.174 28.931 28.738 0.031 0.000 0.967 226 Q HN 0.479 nan 8.270 nan 0.000 0.486 227 D N -0.912 119.513 120.400 0.041 0.000 2.538 227 D HA 0.130 4.765 4.640 -0.008 0.000 0.231 227 D C -0.395 175.916 176.300 0.019 0.000 1.229 227 D CA -0.003 54.010 54.000 0.022 0.000 0.828 227 D CB 0.360 41.168 40.800 0.013 0.000 1.035 227 D HN 0.260 nan 8.370 nan 0.000 0.495 228 M N 1.251 120.882 119.600 0.053 0.000 2.436 228 M HA 0.238 4.713 4.480 -0.008 0.000 0.331 228 M C -0.649 175.698 176.300 0.079 0.000 1.135 228 M CA -0.534 54.818 55.300 0.087 0.000 0.987 228 M CB 2.659 35.360 32.600 0.167 0.000 1.687 228 M HN -0.265 nan 8.290 nan 0.000 0.445 229 E N 3.807 124.071 120.200 0.107 0.000 2.197 229 E HA 0.441 4.787 4.350 -0.008 0.000 0.281 229 E C -2.046 174.617 176.600 0.105 0.000 0.995 229 E CA -0.665 55.798 56.400 0.106 0.000 0.808 229 E CB 1.360 31.159 29.700 0.166 0.000 1.093 229 E HN 0.651 nan 8.360 nan 0.000 0.394 230 L N 6.417 127.611 121.223 -0.049 0.000 2.406 230 L HA 0.285 4.620 4.340 -0.008 0.000 0.270 230 L C -0.947 175.719 176.870 -0.340 0.000 0.982 230 L CA -0.828 53.922 54.840 -0.151 0.000 0.843 230 L CB 1.568 43.587 42.059 -0.066 0.000 1.225 230 L HN 0.433 nan 8.230 nan 0.000 0.412 231 V N 1.350 120.855 119.914 -0.681 0.000 2.834 231 V HA 0.541 4.656 4.120 -0.008 0.000 0.301 231 V C 0.394 176.265 176.094 -0.371 0.000 1.066 231 V CA -0.746 61.163 62.300 -0.652 0.000 1.052 231 V CB 0.801 31.981 31.823 -1.071 0.000 1.021 231 V HN 0.711 nan 8.190 nan 0.000 0.480 232 E N 1.753 121.803 120.200 -0.250 0.000 2.413 232 E HA 0.143 4.488 4.350 -0.008 0.000 0.263 232 E C 0.373 176.907 176.600 -0.111 0.000 1.015 232 E CA 0.204 56.518 56.400 -0.144 0.000 0.916 232 E CB 0.486 30.127 29.700 -0.098 0.000 0.947 232 E HN 0.864 nan 8.360 nan 0.000 0.440 233 T N 4.021 118.543 114.554 -0.052 0.000 2.928 233 T HA 0.158 4.503 4.350 -0.008 0.000 0.305 233 T C 0.621 175.359 174.700 0.063 0.000 1.035 233 T CA 0.157 62.273 62.100 0.027 0.000 1.145 233 T CB 0.201 69.078 68.868 0.015 0.000 0.963 233 T HN 0.362 nan 8.240 nan 0.000 0.545 234 R N 2.918 123.505 120.500 0.145 0.000 2.673 234 R HA 0.557 4.892 4.340 -0.008 0.000 0.281 234 R C -3.331 173.099 176.300 0.216 0.000 0.991 234 R CA -2.421 53.774 56.100 0.158 0.000 0.896 234 R CB 1.560 31.903 30.300 0.072 0.000 1.201 234 R HN 0.277 nan 8.270 nan 0.000 0.457 235 P HA 0.110 nan 4.420 nan 0.000 0.280 235 P C -0.089 177.131 177.300 -0.133 0.000 1.244 235 P CA -0.235 62.774 63.100 -0.153 0.000 0.784 235 P CB 1.704 33.317 31.700 -0.145 0.000 0.913 236 A N 2.750 125.443 122.820 -0.212 0.000 2.123 236 A HA 0.347 4.662 4.320 -0.008 0.000 0.214 236 A C 1.633 179.158 177.584 -0.098 0.000 1.152 236 A CA 1.234 53.206 52.037 -0.110 0.000 0.728 236 A CB -1.084 17.853 19.000 -0.105 0.000 0.814 236 A HN 0.690 nan 8.150 nan 0.000 0.464 237 G N 0.146 108.862 108.800 -0.139 0.000 2.238 237 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.217 237 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.217 237 G C 0.366 175.200 174.900 -0.111 0.000 0.996 237 G CA 0.707 45.743 45.100 -0.105 0.000 0.632 237 G HN 0.813 nan 8.290 nan 0.000 0.503 238 D N 0.007 120.330 120.400 -0.128 0.000 2.462 238 D HA 0.448 5.083 4.640 -0.008 0.000 0.221 238 D C 1.626 177.840 176.300 -0.143 0.000 1.173 238 D CA 0.461 54.394 54.000 -0.111 0.000 0.831 238 D CB -0.261 40.490 40.800 -0.082 0.000 1.001 238 D HN 1.591 nan 8.370 nan 0.000 0.499 239 G N 0.125 108.801 108.800 -0.206 0.000 2.175 239 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.244 239 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.244 239 G C 0.476 175.205 174.900 -0.284 0.000 0.982 239 G CA 0.496 45.453 45.100 -0.238 0.000 0.641 239 G HN 0.823 nan 8.290 nan 0.000 0.527 240 T N -1.729 112.639 114.554 -0.310 0.000 2.937 240 T HA 0.821 5.166 4.350 -0.008 0.000 0.283 240 T C -0.187 174.137 174.700 -0.627 0.000 1.012 240 T CA -0.847 61.081 62.100 -0.286 0.000 0.997 240 T CB 2.270 71.059 68.868 -0.131 0.000 1.136 240 T HN 0.362 nan 8.240 nan 0.000 0.551 241 F N -0.160 119.516 119.950 -0.455 0.000 2.618 241 F HA 0.628 5.151 4.527 -0.006 0.000 0.332 241 F C 0.388 175.639 175.800 -0.916 0.000 1.061 241 F CA -0.913 56.690 58.000 -0.661 0.000 0.974 241 F CB 2.298 40.827 39.000 -0.785 0.000 1.310 241 F HN 0.592 nan 8.300 nan 0.000 0.491 242 Q N 0.932 120.616 119.800 -0.195 0.000 2.421 242 Q HA 0.630 4.965 4.340 -0.008 0.000 0.280 242 Q C -1.487 174.721 176.000 0.347 0.000 1.085 242 Q CA -1.312 54.587 55.803 0.160 0.000 0.807 242 Q CB 3.777 32.659 28.738 0.239 0.000 1.405 242 Q HN 0.514 nan 8.270 nan 0.000 0.419 243 K N 1.372 122.048 120.400 0.460 0.000 2.568 243 K HA 0.499 4.815 4.320 -0.008 0.000 0.273 243 K C -1.965 174.749 176.600 0.191 0.000 0.951 243 K CA -0.603 55.815 56.287 0.219 0.000 0.854 243 K CB 2.012 34.645 32.500 0.222 0.000 1.424 243 K HN 0.770 nan 8.250 nan 0.000 0.427 244 W N 1.006 122.257 121.300 -0.081 0.000 3.031 244 W HA 0.828 5.483 4.660 -0.009 0.000 0.337 244 W C -1.880 174.547 176.519 -0.154 0.000 1.187 244 W CA -1.118 56.082 57.345 -0.241 0.000 1.166 244 W CB 1.400 30.439 29.460 -0.703 0.000 1.437 244 W HN 0.680 nan 8.180 nan 0.000 0.551 245 A N 2.049 125.118 122.820 0.416 0.000 2.422 245 A HA 0.751 5.066 4.320 -0.008 0.000 0.302 245 A C -0.791 177.159 177.584 0.610 0.000 1.041 245 A CA -0.477 51.820 52.037 0.433 0.000 0.708 245 A CB 1.698 20.847 19.000 0.249 0.000 1.257 245 A HN 0.893 nan 8.150 nan 0.000 0.414 246 S N 0.199 116.191 115.700 0.486 0.000 2.599 246 S HA 0.895 5.360 4.470 -0.008 0.000 0.287 246 S C -0.471 174.082 174.600 -0.079 0.000 1.105 246 S CA -0.128 58.181 58.200 0.182 0.000 0.899 246 S CB 1.372 64.575 63.200 0.006 0.000 1.100 246 S HN 2.123 nan 8.310 nan 0.000 0.482 247 V N -1.541 118.100 119.914 -0.456 0.000 3.049 247 V HA 0.861 4.976 4.120 -0.008 0.000 0.309 247 V C -0.950 174.868 176.094 -0.460 0.000 1.148 247 V CA -0.929 61.090 62.300 -0.469 0.000 0.990 247 V CB 1.363 32.779 31.823 -0.678 0.000 1.039 247 V HN 0.828 nan 8.190 nan 0.000 0.430 248 V N 3.420 123.134 119.914 -0.333 0.000 2.394 248 V HA 0.785 4.900 4.120 -0.008 0.000 0.282 248 V C 0.172 176.066 176.094 -0.333 0.000 1.031 248 V CA 0.073 62.198 62.300 -0.292 0.000 0.881 248 V CB 1.325 33.042 31.823 -0.177 0.000 0.982 248 V HN 1.252 nan 8.190 nan 0.000 0.451 249 V N 3.410 123.104 119.914 -0.366 0.000 3.130 249 V HA 0.782 4.897 4.120 -0.008 0.000 0.310 249 V C -2.967 173.016 176.094 -0.184 0.000 1.158 249 V CA -2.950 59.140 62.300 -0.348 0.000 1.029 249 V CB 2.264 33.655 31.823 -0.720 0.000 1.057 249 V HN 0.631 nan 8.190 nan 0.000 0.436 250 P HA 0.269 nan 4.420 nan 0.000 0.271 250 P C -0.545 176.729 177.300 -0.043 0.000 1.216 250 P CA -0.181 62.895 63.100 -0.041 0.000 0.776 250 P CB 0.389 32.094 31.700 0.009 0.000 0.881 251 L N 3.074 124.268 121.223 -0.047 0.000 2.499 251 L HA 0.331 4.666 4.340 -0.008 0.000 0.273 251 L C 1.366 178.232 176.870 -0.005 0.000 1.195 251 L CA 1.829 56.643 54.840 -0.044 0.000 0.882 251 L CB -0.963 41.069 42.059 -0.044 0.000 1.133 251 L HN 0.780 nan 8.230 nan 0.000 0.483 252 G N 3.318 112.125 108.800 0.012 0.000 2.213 252 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.226 252 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.226 252 G C 0.883 175.827 174.900 0.073 0.000 0.992 252 G CA 0.235 45.361 45.100 0.043 0.000 0.632 252 G HN 0.549 nan 8.290 nan 0.000 0.511 253 K N 0.318 120.771 120.400 0.087 0.000 2.358 253 K HA 0.269 4.584 4.320 -0.008 0.000 0.200 253 K C 1.676 178.429 176.600 0.254 0.000 1.030 253 K CA 0.620 57.005 56.287 0.162 0.000 1.097 253 K CB 0.565 33.189 32.500 0.207 0.000 0.862 253 K HN 0.407 nan 8.250 nan 0.000 0.534 254 E N 1.566 121.862 120.200 0.160 0.000 2.097 254 E HA -0.182 4.163 4.350 -0.008 0.000 0.196 254 E C 1.600 178.407 176.600 0.345 0.000 1.000 254 E CA 1.317 57.812 56.400 0.158 0.000 0.804 254 E CB -0.095 29.622 29.700 0.029 0.000 0.740 254 E HN 0.288 nan 8.360 nan 0.000 0.454 255 Q N -0.038 119.966 119.800 0.340 0.000 2.488 255 Q HA 0.017 4.352 4.340 -0.008 0.000 0.211 255 Q C 1.042 177.185 176.000 0.239 0.000 0.967 255 Q CA 0.471 56.461 55.803 0.310 0.000 0.926 255 Q CB -0.121 28.744 28.738 0.213 0.000 0.992 255 Q HN 0.459 nan 8.270 nan 0.000 0.506 256 N N -0.829 118.007 118.700 0.228 0.000 2.446 256 N HA -0.029 4.706 4.740 -0.008 0.000 0.179 256 N C -0.472 175.022 175.510 -0.026 0.000 1.054 256 N CA 0.057 53.137 53.050 0.049 0.000 0.905 256 N CB 0.338 38.773 38.487 -0.088 0.000 0.973 256 N HN 0.100 nan 8.380 nan 0.000 0.448 257 Y N 0.519 120.922 120.300 0.172 0.000 2.376 257 Y HA 0.330 4.876 4.550 -0.008 0.000 0.325 257 Y C 0.338 176.488 175.900 0.417 0.000 1.199 257 Y CA -0.448 57.810 58.100 0.264 0.000 1.206 257 Y CB 1.552 40.115 38.460 0.172 0.000 1.229 257 Y HN -0.279 nan 8.280 nan 0.000 0.480 258 T N 1.539 116.433 114.554 0.567 0.000 2.848 258 T HA 0.291 4.636 4.350 -0.008 0.000 0.285 258 T C -1.290 173.438 174.700 0.046 0.000 0.995 258 T CA -0.600 61.677 62.100 0.295 0.000 0.970 258 T CB 0.882 69.835 68.868 0.141 0.000 0.976 258 T HN 0.772 nan 8.240 nan 0.000 0.441 259 c N 5.072 123.428 118.600 -0.407 0.000 2.295 259 c HA 0.677 5.243 4.570 -0.008 0.000 0.331 259 c C -0.283 173.596 174.090 -0.352 0.000 1.280 259 c CA -0.761 55.091 56.329 -0.794 0.000 1.746 259 c CB -0.511 41.243 42.510 -1.261 0.000 2.328 259 c HN 0.718 nan 8.230 nan 0.000 0.521 260 R N 4.710 125.047 120.500 -0.272 0.000 2.338 260 R HA 0.616 4.952 4.340 -0.008 0.000 0.317 260 R C -1.109 175.098 176.300 -0.155 0.000 0.968 260 R CA -0.464 55.545 56.100 -0.152 0.000 0.849 260 R CB 1.615 31.863 30.300 -0.088 0.000 1.128 260 R HN 0.631 nan 8.270 nan 0.000 0.448 261 V N 3.373 123.216 119.914 -0.119 0.000 2.409 261 V HA 0.340 4.456 4.120 -0.008 0.000 0.291 261 V C -0.000 176.047 176.094 -0.077 0.000 1.020 261 V CA -0.754 61.477 62.300 -0.115 0.000 0.848 261 V CB 1.856 33.609 31.823 -0.116 0.000 0.990 261 V HN 0.622 nan 8.190 nan 0.000 0.430 262 E N 4.013 124.168 120.200 -0.075 0.000 2.171 262 E HA 0.610 4.956 4.350 -0.008 0.000 0.271 262 E C -0.978 175.617 176.600 -0.008 0.000 0.916 262 E CA -0.594 55.781 56.400 -0.041 0.000 0.774 262 E CB 2.098 31.768 29.700 -0.050 0.000 1.128 262 E HN 0.737 nan 8.360 nan 0.000 0.403 263 H N 1.880 120.884 119.070 -0.109 0.000 3.094 263 H HA 0.012 4.563 4.556 -0.008 0.000 0.346 263 H C 0.088 175.385 175.328 -0.051 0.000 1.238 263 H CA -0.307 55.675 56.048 -0.110 0.000 1.209 263 H CB 1.691 31.364 29.762 -0.149 0.000 1.911 263 H HN 0.810 nan 8.280 nan 0.000 0.540 264 E N 1.756 121.650 120.200 -0.509 0.000 2.338 264 E HA -0.048 4.297 4.350 -0.008 0.000 0.197 264 E C 1.165 177.729 176.600 -0.060 0.000 1.007 264 E CA 1.010 57.258 56.400 -0.253 0.000 0.849 264 E CB -0.020 29.512 29.700 -0.280 0.000 0.774 264 E HN 0.648 nan 8.360 nan 0.000 0.506 265 G N 1.230 110.114 108.800 0.140 0.000 2.813 265 G HA2 0.105 4.060 3.960 -0.008 0.000 0.209 265 G HA3 0.105 4.060 3.960 -0.008 0.000 0.209 265 G C 0.582 175.595 174.900 0.187 0.000 1.150 265 G CA -0.213 45.049 45.100 0.269 0.000 0.785 265 G HN 0.066 nan 8.290 nan 0.000 0.535 266 L N 0.677 121.992 121.223 0.154 0.000 2.295 266 L HA 0.315 4.651 4.340 -0.008 0.000 0.285 266 L C -1.237 175.662 176.870 0.048 0.000 1.035 266 L CA -1.934 52.959 54.840 0.088 0.000 0.806 266 L CB 2.205 44.307 42.059 0.072 0.000 1.214 266 L HN -0.108 nan 8.230 nan 0.000 0.426 267 P HA -0.018 nan 4.420 nan 0.000 0.219 267 P C -0.394 176.914 177.300 0.013 0.000 1.150 267 P CA 1.169 64.282 63.100 0.022 0.000 0.814 267 P CB 0.348 32.061 31.700 0.022 0.000 0.787 268 K N -1.397 119.012 120.400 0.014 0.000 2.532 268 K HA 0.437 4.752 4.320 -0.008 0.000 0.265 268 K C -2.916 173.686 176.600 0.004 0.000 0.948 268 K CA -2.299 53.991 56.287 0.005 0.000 0.842 268 K CB 1.709 34.211 32.500 0.004 0.000 1.392 268 K HN -0.281 nan 8.250 nan 0.000 0.436 269 P HA 0.046 nan 4.420 nan 0.000 0.267 269 P C -0.737 176.554 177.300 -0.015 0.000 1.200 269 P CA -0.053 63.039 63.100 -0.014 0.000 0.772 269 P CB 0.439 32.125 31.700 -0.023 0.000 0.855 270 L N 1.473 122.683 121.223 -0.023 0.000 2.395 270 L HA 0.291 4.626 4.340 -0.008 0.000 0.269 270 L C 0.618 177.467 176.870 -0.036 0.000 1.133 270 L CA 0.100 54.927 54.840 -0.021 0.000 0.812 270 L CB 0.650 42.697 42.059 -0.020 0.000 1.125 270 L HN 0.321 nan 8.230 nan 0.000 0.452 271 S N 2.167 117.853 115.700 -0.023 0.000 2.498 271 S HA 0.487 4.952 4.470 -0.008 0.000 0.317 271 S C -0.884 173.709 174.600 -0.013 0.000 1.090 271 S CA -0.784 57.401 58.200 -0.026 0.000 1.089 271 S CB 1.364 64.561 63.200 -0.005 0.000 0.997 271 S HN 0.408 nan 8.310 nan 0.000 0.470 272 Q N 2.605 122.388 119.800 -0.029 0.000 2.347 272 Q HA 0.530 4.865 4.340 -0.008 0.000 0.271 272 Q C -0.638 175.400 176.000 0.064 0.000 1.064 272 Q CA -0.620 55.192 55.803 0.016 0.000 0.800 272 Q CB 2.644 31.392 28.738 0.016 0.000 1.304 272 Q HN 0.589 nan 8.270 nan 0.000 0.438 273 R N 0.354 120.936 120.500 0.137 0.000 2.919 273 R HA 0.419 4.755 4.340 -0.008 0.000 0.260 273 R C -0.489 175.997 176.300 0.310 0.000 1.067 273 R CA -0.861 55.397 56.100 0.263 0.000 1.003 273 R CB 1.951 32.383 30.300 0.219 0.000 1.192 273 R HN 0.641 nan 8.270 nan 0.000 0.488 274 W N 2.522 123.952 121.300 0.217 0.000 2.308 274 W HA 0.045 4.700 4.660 -0.009 0.000 0.324 274 W C -1.144 175.439 176.519 0.106 0.000 1.387 274 W CA 0.370 57.807 57.345 0.155 0.000 1.250 274 W CB 0.637 30.174 29.460 0.127 0.000 1.257 274 W HN 0.549 nan 8.180 nan 0.000 0.554 275 E N 7.636 127.334 120.200 -0.837 0.000 2.255 275 E HA 0.210 4.556 4.350 -0.008 0.000 0.245 275 E C -1.815 174.096 176.600 -1.149 0.000 0.909 275 E CA -1.660 54.288 56.400 -0.753 0.000 0.747 275 E CB 1.240 30.727 29.700 -0.355 0.000 1.215 275 E HN 0.285 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.752 63.100 -0.579 0.000 0.800 276 P CB 0.000 31.606 31.700 -0.156 0.000 0.726