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 1tzj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVP DGFDIGFRRS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 N N 2.906 121.634 118.700 0.047 0.000 2.976 2 N HA 0.224 4.964 4.740 0.000 0.000 0.220 2 N C -0.803 174.757 175.510 0.084 0.000 1.428 2 N CA -0.429 52.644 53.050 0.039 0.000 0.748 2 N CB 0.975 39.463 38.487 0.002 0.000 1.484 2 N HN 0.674 nan 8.380 nan 0.000 0.578 3 L N 1.601 122.891 121.223 0.112 0.000 2.141 3 L HA 0.091 4.431 4.340 0.000 0.000 0.209 3 L C 1.590 178.602 176.870 0.237 0.000 1.094 3 L CA 1.792 56.758 54.840 0.211 0.000 0.763 3 L CB -0.235 41.883 42.059 0.098 0.000 0.908 3 L HN 0.504 nan 8.230 nan 0.000 0.437 4 Q N 0.357 120.226 119.800 0.115 0.000 2.376 4 Q HA -0.212 4.128 4.340 0.000 0.000 0.211 4 Q C 2.427 178.432 176.000 0.008 0.000 0.986 4 Q CA 1.803 57.655 55.803 0.081 0.000 0.886 4 Q CB -1.238 27.519 28.738 0.032 0.000 0.927 4 Q HN 0.712 nan 8.270 nan 0.000 0.457 5 R N 0.615 121.037 120.500 -0.130 0.000 2.148 5 R HA -0.015 4.325 4.340 0.000 0.000 0.227 5 R C 0.661 176.720 176.300 -0.401 0.000 1.103 5 R CA 0.983 56.870 56.100 -0.355 0.000 0.983 5 R CB -0.909 29.020 30.300 -0.618 0.000 0.874 5 R HN 0.199 nan 8.270 nan 0.000 0.451 6 F N 1.961 121.991 119.950 0.133 0.000 2.405 6 F HA 0.399 4.926 4.527 0.000 0.000 0.355 6 F C -1.761 174.169 175.800 0.217 0.000 1.121 6 F CA -3.284 54.837 58.000 0.201 0.000 1.112 6 F CB 1.526 40.690 39.000 0.273 0.000 1.126 6 F HN 0.024 nan 8.300 nan 0.000 0.481 7 P HA 0.084 nan 4.420 nan 0.000 0.268 7 P C -0.807 176.445 177.300 -0.080 0.000 1.205 7 P CA -0.397 62.751 63.100 0.079 0.000 0.771 7 P CB 1.146 32.884 31.700 0.064 0.000 0.858 8 R N 2.948 123.303 120.500 -0.241 0.000 2.451 8 R HA 0.277 4.617 4.340 0.000 0.000 0.307 8 R C -1.295 174.867 176.300 -0.230 0.000 0.965 8 R CA -0.820 54.975 56.100 -0.509 0.000 0.865 8 R CB 0.657 30.514 30.300 -0.738 0.000 1.174 8 R HN 0.426 nan 8.270 nan 0.000 0.455 9 Y N 6.179 126.328 120.300 -0.251 0.000 2.359 9 Y HA 0.312 4.862 4.550 0.000 0.000 0.334 9 Y C -2.086 173.728 175.900 -0.143 0.000 1.058 9 Y CA -2.002 56.008 58.100 -0.150 0.000 1.244 9 Y CB 1.237 39.630 38.460 -0.113 0.000 1.187 9 Y HN 0.520 nan 8.280 nan 0.000 0.510 10 P HA 0.118 nan 4.420 nan 0.000 0.270 10 P C -0.299 176.984 177.300 -0.028 0.000 1.242 10 P CA 0.673 63.671 63.100 -0.169 0.000 0.768 10 P CB 0.456 32.019 31.700 -0.229 0.000 0.820 11 L N 1.869 123.061 121.223 -0.052 0.000 3.086 11 L HA 0.189 4.529 4.340 0.000 0.000 0.274 11 L C 0.928 177.651 176.870 -0.244 0.000 1.184 11 L CA 0.101 54.870 54.840 -0.117 0.000 1.002 11 L CB 0.479 42.498 42.059 -0.067 0.000 1.383 11 L HN 0.367 nan 8.230 nan 0.000 0.582 12 T N -4.807 109.616 114.554 -0.217 0.000 2.910 12 T HA 0.410 4.760 4.350 0.000 0.000 0.287 12 T C 0.443 174.996 174.700 -0.245 0.000 1.050 12 T CA -0.488 61.440 62.100 -0.285 0.000 1.011 12 T CB 1.167 69.952 68.868 -0.137 0.000 1.195 12 T HN -0.147 nan 8.240 nan 0.000 0.540 13 F N 1.176 121.106 119.950 -0.034 0.000 2.661 13 F HA 0.454 4.981 4.527 0.000 0.000 0.298 13 F C 1.927 177.708 175.800 -0.031 0.000 1.137 13 F CA 0.788 58.770 58.000 -0.030 0.000 1.454 13 F CB -0.637 38.351 39.000 -0.020 0.000 1.103 13 F HN 1.231 nan 8.300 nan 0.000 0.577 14 G N -1.007 107.861 108.800 0.112 0.000 2.280 14 G HA2 0.003 3.963 3.960 0.000 0.000 0.277 14 G HA3 0.003 3.963 3.960 0.000 0.000 0.277 14 G C -2.819 172.108 174.900 0.045 0.000 1.288 14 G CA -1.359 43.773 45.100 0.053 0.000 1.075 14 G HN -0.167 nan 8.290 nan 0.000 0.480 15 P HA 0.315 nan 4.420 nan 0.000 0.265 15 P C 0.480 177.798 177.300 0.030 0.000 1.187 15 P CA 0.731 63.833 63.100 0.003 0.000 0.766 15 P CB 0.393 32.084 31.700 -0.015 0.000 0.820 16 T N 1.214 115.783 114.554 0.025 0.000 2.845 16 T HA 0.438 4.788 4.350 0.000 0.000 0.288 16 T C -2.345 172.379 174.700 0.040 0.000 0.980 16 T CA -2.214 59.921 62.100 0.057 0.000 1.071 16 T CB 0.552 69.472 68.868 0.087 0.000 0.941 16 T HN 0.183 nan 8.240 nan 0.000 0.487 17 P HA 0.325 nan 4.420 nan 0.000 0.272 17 P C -0.614 176.727 177.300 0.068 0.000 1.223 17 P CA -0.418 62.715 63.100 0.056 0.000 0.784 17 P CB 0.722 32.459 31.700 0.062 0.000 0.923 18 I N 2.050 122.665 120.570 0.075 0.000 2.474 18 I HA 0.313 4.483 4.170 0.000 0.000 0.294 18 I C 0.385 176.608 176.117 0.176 0.000 1.005 18 I CA -0.626 60.734 61.300 0.100 0.000 1.113 18 I CB 1.730 39.763 38.000 0.055 0.000 1.289 18 I HN 0.272 nan 8.210 nan 0.000 0.436 19 Q N 6.747 126.680 119.800 0.221 0.000 2.372 19 Q HA 0.465 4.805 4.340 0.000 0.000 0.273 19 Q C -2.642 173.526 176.000 0.280 0.000 1.078 19 Q CA -1.912 54.026 55.803 0.225 0.000 0.806 19 Q CB 2.854 31.680 28.738 0.146 0.000 1.332 19 Q HN 0.327 nan 8.270 nan 0.000 0.435 20 P HA 0.134 nan 4.420 nan 0.000 0.278 20 P C -0.587 176.673 177.300 -0.066 0.000 1.238 20 P CA -0.167 62.926 63.100 -0.012 0.000 0.794 20 P CB 0.956 32.637 31.700 -0.031 0.000 0.955 21 L N 2.206 123.329 121.223 -0.167 0.000 2.828 21 L HA 0.243 4.583 4.340 0.000 0.000 0.233 21 L C 1.856 178.656 176.870 -0.115 0.000 1.250 21 L CA -0.418 54.361 54.840 -0.101 0.000 1.125 21 L CB -0.061 41.941 42.059 -0.094 0.000 1.432 21 L HN 0.388 nan 8.230 nan 0.000 0.444 22 A N 0.904 123.664 122.820 -0.099 0.000 1.908 22 A HA -0.184 4.136 4.320 0.000 0.000 0.218 22 A C 2.411 179.975 177.584 -0.034 0.000 1.181 22 A CA 1.454 53.447 52.037 -0.073 0.000 0.627 22 A CB -0.176 18.791 19.000 -0.054 0.000 0.818 22 A HN 0.561 nan 8.150 nan 0.000 0.445 23 R N -1.323 119.162 120.500 -0.024 0.000 2.066 23 R HA -0.071 4.269 4.340 0.000 0.000 0.232 23 R C 2.144 178.451 176.300 0.013 0.000 1.131 23 R CA 1.376 57.475 56.100 -0.001 0.000 0.955 23 R CB -0.649 29.647 30.300 -0.007 0.000 0.851 23 R HN 0.487 nan 8.270 nan 0.000 0.432 24 L N 1.023 122.232 121.223 -0.025 0.000 2.056 24 L HA -0.082 4.258 4.340 0.000 0.000 0.207 24 L C 2.044 178.918 176.870 0.007 0.000 1.078 24 L CA 1.765 56.588 54.840 -0.028 0.000 0.749 24 L CB -0.512 41.495 42.059 -0.087 0.000 0.901 24 L HN -0.015 nan 8.230 nan 0.000 0.433 25 S N -0.304 115.381 115.700 -0.025 0.000 2.370 25 S HA -0.261 4.209 4.470 0.000 0.000 0.226 25 S C 1.985 176.596 174.600 0.018 0.000 1.033 25 S CA 1.757 59.946 58.200 -0.018 0.000 1.011 25 S CB -0.382 62.798 63.200 -0.033 0.000 0.852 25 S HN 0.467 nan 8.310 nan 0.000 0.457 26 K N 0.369 120.785 120.400 0.027 0.000 2.025 26 K HA -0.195 4.125 4.320 0.000 0.000 0.207 26 K C 2.114 178.738 176.600 0.040 0.000 1.049 26 K CA 1.598 57.903 56.287 0.030 0.000 0.933 26 K CB -0.286 32.228 32.500 0.023 0.000 0.714 26 K HN 0.466 nan 8.250 nan 0.000 0.438 27 H N 0.379 119.435 119.070 -0.023 0.000 2.426 27 H HA -0.066 4.490 4.556 0.000 0.000 0.298 27 H C 1.626 176.943 175.328 -0.018 0.000 1.107 27 H CA 1.754 57.790 56.048 -0.021 0.000 1.298 27 H CB 0.053 29.799 29.762 -0.027 0.000 1.377 27 H HN 0.161 nan 8.280 nan 0.000 0.519 28 L N -1.257 120.036 121.223 0.117 0.000 2.599 28 L HA 0.174 4.514 4.340 0.000 0.000 0.230 28 L C 1.671 178.545 176.870 0.008 0.000 1.141 28 L CA 0.635 55.517 54.840 0.070 0.000 0.877 28 L CB 0.418 42.516 42.059 0.066 0.000 1.009 28 L HN 0.666 nan 8.230 nan 0.000 0.447 29 G N -1.593 107.199 108.800 -0.013 0.000 2.318 29 G HA2 -0.130 3.830 3.960 0.000 0.000 0.172 29 G HA3 -0.130 3.830 3.960 0.000 0.000 0.172 29 G C 0.899 175.792 174.900 -0.012 0.000 1.002 29 G CA -0.305 44.782 45.100 -0.021 0.000 0.697 29 G HN 0.387 nan 8.290 nan 0.000 0.483 30 G N 0.108 108.906 108.800 -0.004 0.000 2.189 30 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 30 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 30 G C 1.233 176.117 174.900 -0.025 0.000 0.975 30 G CA 1.613 46.719 45.100 0.011 0.000 0.644 30 G HN 0.800 nan 8.290 nan 0.000 0.537 31 K N -0.573 119.791 120.400 -0.059 0.000 2.228 31 K HA 0.269 4.589 4.320 0.000 0.000 0.202 31 K C 1.060 177.517 176.600 -0.238 0.000 1.051 31 K CA 0.815 57.043 56.287 -0.098 0.000 0.960 31 K CB 0.262 32.738 32.500 -0.041 0.000 0.743 31 K HN 0.436 nan 8.250 nan 0.000 0.458 32 V N 2.683 122.448 119.914 -0.247 0.000 2.604 32 V HA 0.169 4.290 4.120 0.000 0.000 0.305 32 V C -0.679 175.208 176.094 -0.344 0.000 1.043 32 V CA -0.994 61.108 62.300 -0.328 0.000 0.888 32 V CB 1.894 33.621 31.823 -0.160 0.000 0.995 32 V HN 0.215 nan 8.190 nan 0.000 0.429 33 H N 5.255 124.313 119.070 -0.020 0.000 2.640 33 H HA 0.505 5.061 4.556 0.000 0.000 0.297 33 H C -0.484 174.795 175.328 -0.082 0.000 1.073 33 H CA -0.336 55.668 56.048 -0.073 0.000 1.305 33 H CB 0.931 30.707 29.762 0.023 0.000 1.404 33 H HN 0.420 nan 8.280 nan 0.000 0.459 34 L N 4.011 125.151 121.223 -0.139 0.000 2.325 34 L HA 0.414 4.754 4.340 0.000 0.000 0.279 34 L C -0.577 176.132 176.870 -0.269 0.000 1.054 34 L CA -0.730 54.056 54.840 -0.089 0.000 0.804 34 L CB 0.574 42.581 42.059 -0.087 0.000 1.200 34 L HN 0.424 nan 8.230 nan 0.000 0.436 35 Y N 0.545 120.909 120.300 0.107 0.000 2.638 35 Y HA 0.783 5.333 4.550 0.000 0.000 0.339 35 Y C -0.162 175.802 175.900 0.107 0.000 1.084 35 Y CA -1.106 57.062 58.100 0.113 0.000 1.068 35 Y CB 2.081 40.626 38.460 0.142 0.000 1.294 35 Y HN 0.562 nan 8.280 nan 0.000 0.480 36 A N 1.331 124.324 122.820 0.290 0.000 2.398 36 A HA 0.673 4.993 4.320 0.000 0.000 0.301 36 A C -1.412 176.299 177.584 0.211 0.000 1.041 36 A CA -0.961 51.254 52.037 0.297 0.000 0.711 36 A CB 1.457 20.658 19.000 0.334 0.000 1.240 36 A HN 0.655 nan 8.150 nan 0.000 0.420 37 K N 2.133 122.644 120.400 0.185 0.000 2.263 37 K HA 0.323 4.643 4.320 0.000 0.000 0.272 37 K C -0.415 176.312 176.600 0.210 0.000 1.033 37 K CA -0.671 55.704 56.287 0.146 0.000 0.884 37 K CB 0.536 33.112 32.500 0.127 0.000 1.107 37 K HN 0.580 nan 8.250 nan 0.000 0.460 38 R N 3.983 124.583 120.500 0.167 0.000 4.154 38 R HA 0.008 4.348 4.340 0.000 0.000 0.186 38 R C 0.163 176.535 176.300 0.119 0.000 1.750 38 R CA -0.003 56.180 56.100 0.139 0.000 1.431 38 R CB -0.097 30.262 30.300 0.098 0.000 1.383 38 R HN 0.706 nan 8.270 nan 0.000 0.788 39 E N 1.165 121.463 120.200 0.163 0.000 2.204 39 E HA -0.175 4.176 4.350 0.000 0.000 0.195 39 E C 1.114 177.760 176.600 0.077 0.000 0.990 39 E CA 1.092 57.588 56.400 0.159 0.000 0.821 39 E CB 0.155 30.000 29.700 0.240 0.000 0.750 39 E HN 0.539 nan 8.360 nan 0.000 0.477 40 D N -0.231 120.157 120.400 -0.019 0.000 2.309 40 D HA -0.138 4.502 4.640 0.000 0.000 0.212 40 D C 0.835 177.124 176.300 -0.018 0.000 0.968 40 D CA 0.446 54.375 54.000 -0.117 0.000 0.882 40 D CB -0.373 40.095 40.800 -0.554 0.000 0.918 40 D HN 0.077 nan 8.370 nan 0.000 0.503 41 C N 1.900 121.222 119.300 0.036 0.000 2.638 41 C HA 0.221 4.681 4.460 0.000 0.000 0.282 41 C C 1.553 176.653 174.990 0.183 0.000 1.473 41 C CA -0.637 58.451 59.018 0.117 0.000 1.781 41 C CB -1.300 26.501 27.740 0.101 0.000 2.780 41 C HN 0.378 nan 8.230 nan 0.000 0.531 42 N N 0.261 119.030 118.700 0.115 0.000 2.412 42 N HA 0.007 4.748 4.740 0.000 0.000 0.184 42 N C 0.130 175.566 175.510 -0.124 0.000 1.101 42 N CA 0.529 53.625 53.050 0.077 0.000 0.881 42 N CB 0.236 38.741 38.487 0.031 0.000 0.969 42 N HN 0.382 nan 8.380 nan 0.000 0.459 43 S N -2.454 113.132 115.700 -0.191 0.000 2.550 43 S HA 0.611 5.081 4.470 0.000 0.000 0.270 43 S C 0.381 174.710 174.600 -0.450 0.000 1.145 43 S CA -0.402 57.438 58.200 -0.600 0.000 0.852 43 S CB 1.155 64.148 63.200 -0.345 0.000 1.119 43 S HN 0.190 nan 8.310 nan 0.000 0.465 44 G N 1.453 109.857 108.800 -0.659 0.000 2.880 44 G HA2 0.213 4.173 3.960 0.000 0.000 0.209 44 G HA3 0.213 4.173 3.960 0.000 0.000 0.209 44 G C 0.106 174.891 174.900 -0.191 0.000 1.157 44 G CA 0.008 45.020 45.100 -0.145 0.000 0.779 44 G HN 0.581 nan 8.290 nan 0.000 0.539 45 L N 1.512 122.580 121.223 -0.259 0.000 2.356 45 L HA 0.428 4.768 4.340 0.000 0.000 0.282 45 L C 1.122 177.889 176.870 -0.170 0.000 1.132 45 L CA -0.289 54.427 54.840 -0.207 0.000 0.923 45 L CB 0.579 42.499 42.059 -0.231 0.000 1.278 45 L HN 0.184 nan 8.230 nan 0.000 0.436 46 A N 3.443 126.125 122.820 -0.230 0.000 2.511 46 A HA -0.262 4.058 4.320 0.000 0.000 0.297 46 A C 0.817 178.297 177.584 -0.174 0.000 1.476 46 A CA 1.082 52.940 52.037 -0.298 0.000 0.757 46 A CB -1.894 17.041 19.000 -0.108 0.000 1.072 46 A HN 0.867 nan 8.150 nan 0.000 0.413 47 F N -3.983 115.966 119.950 -0.001 0.000 2.705 47 F HA -0.216 4.311 4.527 0.000 0.000 0.413 47 F C 2.103 177.895 175.800 -0.014 0.000 0.588 47 F CA 1.597 59.600 58.000 0.005 0.000 1.187 47 F CB -1.837 37.171 39.000 0.014 0.000 1.737 47 F HN 2.209 nan 8.300 nan 0.000 0.285 48 G N -0.109 108.745 108.800 0.091 0.000 2.602 48 G HA2 0.276 4.236 3.960 0.000 0.000 0.317 48 G HA3 0.276 4.236 3.960 0.000 0.000 0.317 48 G C 1.189 176.131 174.900 0.071 0.000 1.327 48 G CA 1.420 46.541 45.100 0.036 0.000 0.971 48 G HN 2.218 nan 8.290 nan 0.000 0.540 49 G N -2.101 106.730 108.800 0.052 0.000 2.331 49 G HA2 0.388 4.348 3.960 0.000 0.000 0.402 49 G HA3 0.388 4.348 3.960 0.000 0.000 0.402 49 G C 0.693 175.650 174.900 0.095 0.000 1.275 49 G CA 0.716 45.856 45.100 0.067 0.000 1.003 49 G HN 2.023 nan 8.290 nan 0.000 0.500 50 N N 0.263 119.040 118.700 0.128 0.000 2.094 50 N HA -0.179 4.561 4.740 0.000 0.000 0.191 50 N C 1.666 177.317 175.510 0.235 0.000 1.023 50 N CA 2.081 55.289 53.050 0.264 0.000 0.857 50 N CB -0.363 38.210 38.487 0.143 0.000 1.013 50 N HN 0.474 nan 8.380 nan 0.000 0.426 51 K N 0.236 120.696 120.400 0.100 0.000 2.152 51 K HA -0.029 4.291 4.320 0.000 0.000 0.206 51 K C 1.982 178.624 176.600 0.071 0.000 1.048 51 K CA 1.210 57.542 56.287 0.075 0.000 0.933 51 K CB -1.005 31.510 32.500 0.025 0.000 0.721 51 K HN 0.385 nan 8.250 nan 0.000 0.447 52 T N 0.744 115.329 114.554 0.052 0.000 2.904 52 T HA -0.083 4.267 4.350 0.000 0.000 0.267 52 T C 1.922 176.629 174.700 0.013 0.000 1.059 52 T CA 0.906 63.013 62.100 0.012 0.000 1.137 52 T CB 0.008 68.861 68.868 -0.025 0.000 0.879 52 T HN 0.281 nan 8.240 nan 0.000 0.467 53 R N 1.095 121.611 120.500 0.028 0.000 2.092 53 R HA -0.042 4.298 4.340 0.000 0.000 0.231 53 R C 2.193 178.508 176.300 0.025 0.000 1.119 53 R CA 1.260 57.333 56.100 -0.045 0.000 0.970 53 R CB 0.010 30.150 30.300 -0.266 0.000 0.864 53 R HN 0.317 nan 8.270 nan 0.000 0.440 54 K N 0.314 120.778 120.400 0.108 0.000 2.025 54 K HA -0.103 4.217 4.320 0.000 0.000 0.207 54 K C 2.115 178.783 176.600 0.112 0.000 1.049 54 K CA 1.277 57.648 56.287 0.140 0.000 0.933 54 K CB -0.164 32.423 32.500 0.145 0.000 0.714 54 K HN 0.189 nan 8.250 nan 0.000 0.438 55 L N 1.467 122.727 121.223 0.062 0.000 2.187 55 L HA -0.202 4.138 4.340 0.000 0.000 0.213 55 L C 2.161 179.042 176.870 0.019 0.000 1.100 55 L CA 1.186 56.042 54.840 0.028 0.000 0.765 55 L CB -0.458 41.602 42.059 0.002 0.000 0.904 55 L HN 0.260 nan 8.230 nan 0.000 0.437 56 E N -0.566 119.646 120.200 0.019 0.000 2.171 56 E HA -0.248 4.102 4.350 0.000 0.000 0.197 56 E C 1.778 178.292 176.600 -0.143 0.000 0.997 56 E CA 1.502 57.869 56.400 -0.056 0.000 0.810 56 E CB -0.122 29.504 29.700 -0.124 0.000 0.738 56 E HN 0.571 nan 8.360 nan 0.000 0.467 57 Y N -0.612 119.698 120.300 0.017 0.000 2.523 57 Y HA 0.004 4.554 4.550 0.000 0.000 0.279 57 Y C 1.726 177.644 175.900 0.029 0.000 1.139 57 Y CA 0.149 58.268 58.100 0.031 0.000 1.296 57 Y CB 0.374 38.837 38.460 0.005 0.000 1.045 57 Y HN -0.016 nan 8.280 nan 0.000 0.538 58 L N -1.093 120.190 121.223 0.101 0.000 2.253 58 L HA -0.064 4.276 4.340 0.000 0.000 0.205 58 L C 1.989 178.789 176.870 -0.117 0.000 1.078 58 L CA 0.688 55.562 54.840 0.055 0.000 0.805 58 L CB -0.511 41.563 42.059 0.026 0.000 0.963 58 L HN 0.124 nan 8.230 nan 0.000 0.459 59 I N 0.488 120.962 120.570 -0.159 0.000 2.264 59 I HA -0.194 3.976 4.170 0.000 0.000 0.248 59 I C -0.236 175.726 176.117 -0.259 0.000 1.111 59 I CA 1.594 62.715 61.300 -0.299 0.000 1.382 59 I CB -2.225 35.573 38.000 -0.336 0.000 1.060 59 I HN 0.191 nan 8.210 nan 0.000 0.418 60 P HA -0.177 nan 4.420 nan 0.000 0.216 60 P C 1.717 178.985 177.300 -0.054 0.000 1.150 60 P CA 1.367 64.454 63.100 -0.023 0.000 0.837 60 P CB 0.045 31.776 31.700 0.052 0.000 0.786 61 E N -0.221 119.945 120.200 -0.056 0.000 2.047 61 E HA -0.164 4.186 4.350 0.000 0.000 0.191 61 E C 1.970 178.467 176.600 -0.172 0.000 0.987 61 E CA 1.098 57.492 56.400 -0.010 0.000 0.799 61 E CB -0.570 29.229 29.700 0.165 0.000 0.752 61 E HN 0.025 nan 8.360 nan 0.000 0.449 62 A N 1.117 123.554 122.820 -0.637 0.000 1.908 62 A HA -0.182 4.138 4.320 0.000 0.000 0.218 62 A C 2.197 179.602 177.584 -0.299 0.000 1.181 62 A CA 1.318 52.856 52.037 -0.832 0.000 0.627 62 A CB -0.665 17.594 19.000 -1.234 0.000 0.818 62 A HN 0.330 nan 8.150 nan 0.000 0.445 63 L N -1.140 119.937 121.223 -0.244 0.000 2.072 63 L HA -0.127 4.213 4.340 0.000 0.000 0.205 63 L C 3.089 179.923 176.870 -0.060 0.000 1.079 63 L CA 0.940 55.699 54.840 -0.135 0.000 0.752 63 L CB -0.547 41.437 42.059 -0.124 0.000 0.906 63 L HN 0.428 nan 8.230 nan 0.000 0.436 64 A N -0.458 122.340 122.820 -0.037 0.000 1.972 64 A HA -0.226 4.094 4.320 0.000 0.000 0.219 64 A C 2.114 179.706 177.584 0.014 0.000 1.169 64 A CA 1.364 53.403 52.037 0.003 0.000 0.635 64 A CB -0.392 18.623 19.000 0.025 0.000 0.810 64 A HN 0.500 nan 8.150 nan 0.000 0.446 65 Q N -1.478 118.334 119.800 0.020 0.000 2.482 65 Q HA 0.217 4.557 4.340 0.000 0.000 0.209 65 Q C 1.024 177.042 176.000 0.031 0.000 0.961 65 Q CA 0.311 56.144 55.803 0.049 0.000 0.945 65 Q CB -0.024 28.779 28.738 0.109 0.000 1.012 65 Q HN 0.867 nan 8.270 nan 0.000 0.515 66 G N 0.834 109.636 108.800 0.004 0.000 2.176 66 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 66 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 66 G C 0.058 174.959 174.900 0.003 0.000 1.024 66 G CA -0.091 45.008 45.100 -0.002 0.000 0.755 66 G HN 0.387 nan 8.290 nan 0.000 0.507 67 C N 0.693 119.996 119.300 0.005 0.000 2.644 67 C HA 0.487 4.947 4.460 0.000 0.000 0.417 67 C C 1.389 176.375 174.990 -0.007 0.000 1.304 67 C CA 0.445 59.478 59.018 0.025 0.000 2.035 67 C CB 1.027 28.816 27.740 0.082 0.000 2.673 67 C HN 0.674 nan 8.230 nan 0.000 0.602 68 D N -0.338 120.063 120.400 0.001 0.000 2.469 68 D HA 0.094 4.734 4.640 0.000 0.000 0.213 68 D C -0.047 176.249 176.300 -0.007 0.000 1.135 68 D CA 0.097 54.089 54.000 -0.013 0.000 0.834 68 D CB 0.082 40.874 40.800 -0.013 0.000 1.009 68 D HN 0.503 nan 8.370 nan 0.000 0.507 69 T N 0.478 115.039 114.554 0.011 0.000 2.952 69 T HA 0.464 4.814 4.350 0.000 0.000 0.305 69 T C -0.657 174.074 174.700 0.053 0.000 1.064 69 T CA -0.647 61.464 62.100 0.017 0.000 1.008 69 T CB 1.901 70.771 68.868 0.003 0.000 1.078 69 T HN 0.000 nan 8.240 nan 0.000 0.459 70 L N 2.757 124.013 121.223 0.055 0.000 2.282 70 L HA 0.705 5.045 4.340 0.000 0.000 0.288 70 L C -0.586 176.337 176.870 0.088 0.000 1.033 70 L CA -1.040 53.865 54.840 0.107 0.000 0.807 70 L CB 1.481 43.596 42.059 0.094 0.000 1.209 70 L HN 0.339 nan 8.230 nan 0.000 0.423 71 V N 2.538 122.512 119.914 0.100 0.000 2.409 71 V HA 0.531 4.651 4.120 0.000 0.000 0.291 71 V C -0.048 176.228 176.094 0.303 0.000 1.020 71 V CA -0.131 62.216 62.300 0.078 0.000 0.848 71 V CB 1.591 33.333 31.823 -0.136 0.000 0.990 71 V HN 0.862 nan 8.190 nan 0.000 0.430 72 S N 4.188 120.102 115.700 0.355 0.000 2.851 72 S HA 0.866 5.336 4.470 0.000 0.000 0.313 72 S C -1.224 173.590 174.600 0.357 0.000 1.163 72 S CA -0.564 57.895 58.200 0.432 0.000 0.850 72 S CB 1.792 65.106 63.200 0.190 0.000 1.245 72 S HN 0.708 nan 8.310 nan 0.000 0.558 73 I N -0.379 120.249 120.570 0.097 0.000 2.908 73 I HA 0.722 4.892 4.170 0.000 0.000 0.300 73 I C -0.828 175.222 176.117 -0.111 0.000 1.385 73 I CA -0.048 61.255 61.300 0.006 0.000 1.004 73 I CB 1.816 39.798 38.000 -0.029 0.000 1.309 73 I HN 0.919 nan 8.210 nan 0.000 0.449 74 G N 3.122 111.716 108.800 -0.343 0.000 2.328 74 G HA2 0.471 4.431 3.960 0.000 0.000 0.295 74 G HA3 0.471 4.431 3.960 0.000 0.000 0.295 74 G C -0.777 173.544 174.900 -0.965 0.000 1.413 74 G CA -0.200 44.561 45.100 -0.566 0.000 0.817 74 G HN 0.966 nan 8.290 nan 0.000 0.546 75 G N -1.145 107.164 108.800 -0.818 0.000 2.683 75 G HA2 0.428 4.388 3.960 0.000 0.000 0.260 75 G HA3 0.428 4.388 3.960 0.000 0.000 0.260 75 G C 1.359 176.082 174.900 -0.296 0.000 1.238 75 G CA -0.185 44.578 45.100 -0.563 0.000 0.934 75 G HN 0.702 nan 8.290 nan 0.000 0.534 76 I N -0.597 119.832 120.570 -0.236 0.000 2.208 76 I HA -0.156 4.014 4.170 0.000 0.000 0.245 76 I C 1.939 177.872 176.117 -0.308 0.000 1.097 76 I CA 1.185 62.290 61.300 -0.324 0.000 1.363 76 I CB -0.003 37.682 38.000 -0.525 0.000 1.051 76 I HN 0.262 nan 8.210 nan 0.000 0.413 77 Q N 0.853 120.515 119.800 -0.229 0.000 2.237 77 Q HA 0.180 4.520 4.340 0.000 0.000 0.252 77 Q C 0.281 176.336 176.000 0.093 0.000 0.877 77 Q CA -0.066 55.696 55.803 -0.067 0.000 1.011 77 Q CB 0.408 29.160 28.738 0.022 0.000 1.118 77 Q HN 0.271 nan 8.270 nan 0.000 0.458 78 S N 0.894 116.629 115.700 0.058 0.000 2.546 78 S HA 0.047 4.517 4.470 0.000 0.000 0.290 78 S C 1.102 175.764 174.600 0.103 0.000 1.290 78 S CA -0.137 58.134 58.200 0.118 0.000 1.069 78 S CB 0.462 63.671 63.200 0.015 0.000 0.846 78 S HN 0.281 nan 8.310 nan 0.000 0.495 79 N N 3.255 122.033 118.700 0.131 0.000 2.333 79 N HA -0.085 4.655 4.740 0.000 0.000 0.178 79 N C 1.736 177.275 175.510 0.048 0.000 1.018 79 N CA 0.999 54.100 53.050 0.086 0.000 0.882 79 N CB -0.342 38.179 38.487 0.057 0.000 0.984 79 N HN 0.859 nan 8.380 nan 0.000 0.434 80 Q N 1.429 121.248 119.800 0.032 0.000 2.020 80 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 80 Q C 1.923 177.939 176.000 0.025 0.000 0.982 80 Q CA 2.671 58.486 55.803 0.021 0.000 0.838 80 Q CB -0.638 28.110 28.738 0.016 0.000 0.899 80 Q HN 0.394 nan 8.270 nan 0.000 0.423 81 T N -1.478 113.088 114.554 0.020 0.000 2.833 81 T HA -0.151 4.199 4.350 0.000 0.000 0.269 81 T C 1.887 176.600 174.700 0.020 0.000 1.054 81 T CA 1.141 63.250 62.100 0.016 0.000 1.135 81 T CB -0.399 68.462 68.868 -0.010 0.000 0.869 81 T HN 0.286 nan 8.240 nan 0.000 0.466 82 R N 1.343 121.859 120.500 0.027 0.000 2.075 82 R HA -0.054 4.286 4.340 0.000 0.000 0.232 82 R C 2.419 178.737 176.300 0.030 0.000 1.126 82 R CA 1.594 57.715 56.100 0.035 0.000 0.963 82 R CB -0.420 29.917 30.300 0.061 0.000 0.858 82 R HN 0.608 nan 8.270 nan 0.000 0.435 83 Q N -0.207 119.612 119.800 0.031 0.000 2.119 83 Q HA -0.065 4.275 4.340 0.000 0.000 0.201 83 Q C 2.175 178.179 176.000 0.007 0.000 0.972 83 Q CA 1.410 57.222 55.803 0.015 0.000 0.847 83 Q CB 0.079 28.828 28.738 0.018 0.000 0.903 83 Q HN 0.138 nan 8.270 nan 0.000 0.433 84 V N 0.987 120.912 119.914 0.019 0.000 2.407 84 V HA -0.279 3.841 4.120 0.000 0.000 0.248 84 V C 2.237 178.342 176.094 0.019 0.000 1.055 84 V CA 1.809 64.125 62.300 0.025 0.000 1.049 84 V CB -0.874 30.978 31.823 0.049 0.000 0.662 84 V HN 0.400 nan 8.190 nan 0.000 0.455 85 A N -0.120 122.711 122.820 0.017 0.000 1.902 85 A HA -0.092 4.228 4.320 0.000 0.000 0.217 85 A C 2.396 179.984 177.584 0.005 0.000 1.181 85 A CA 2.049 54.093 52.037 0.012 0.000 0.623 85 A CB -0.670 18.336 19.000 0.011 0.000 0.818 85 A HN 0.560 nan 8.150 nan 0.000 0.443 86 A N -0.702 122.116 122.820 -0.003 0.000 1.897 86 A HA 0.081 4.401 4.320 0.000 0.000 0.215 86 A C 2.200 179.783 177.584 -0.003 0.000 1.181 86 A CA 1.541 53.570 52.037 -0.014 0.000 0.620 86 A CB -0.838 18.136 19.000 -0.044 0.000 0.821 86 A HN 0.350 nan 8.150 nan 0.000 0.443 87 V N 0.063 119.968 119.914 -0.016 0.000 2.343 87 V HA -0.264 3.856 4.120 0.000 0.000 0.247 87 V C 3.052 179.158 176.094 0.020 0.000 1.051 87 V CA 1.911 64.204 62.300 -0.011 0.000 1.036 87 V CB -1.253 30.548 31.823 -0.036 0.000 0.654 87 V HN 0.615 nan 8.190 nan 0.000 0.451 88 A N 0.164 122.987 122.820 0.005 0.000 1.865 88 A HA -0.186 4.134 4.320 0.000 0.000 0.217 88 A C 2.476 180.064 177.584 0.006 0.000 1.191 88 A CA 2.413 54.448 52.037 -0.003 0.000 0.623 88 A CB -1.041 17.961 19.000 0.004 0.000 0.826 88 A HN 0.585 nan 8.150 nan 0.000 0.444 89 A N -0.878 121.953 122.820 0.019 0.000 1.892 89 A HA -0.266 4.054 4.320 0.000 0.000 0.218 89 A C 2.041 179.648 177.584 0.038 0.000 1.188 89 A CA 2.397 54.446 52.037 0.020 0.000 0.631 89 A CB -1.096 17.916 19.000 0.020 0.000 0.822 89 A HN 0.838 nan 8.150 nan 0.000 0.447 90 H N -0.305 118.742 119.070 -0.038 0.000 2.387 90 H HA -0.024 4.532 4.556 0.000 0.000 0.299 90 H C 1.516 176.826 175.328 -0.030 0.000 1.099 90 H CA 1.992 58.022 56.048 -0.030 0.000 1.315 90 H CB -0.220 29.524 29.762 -0.030 0.000 1.380 90 H HN 0.388 nan 8.280 nan 0.000 0.513 91 L N -1.012 120.182 121.223 -0.048 0.000 2.509 91 L HA 0.180 4.520 4.340 0.000 0.000 0.222 91 L C 1.565 178.365 176.870 -0.117 0.000 1.123 91 L CA 0.497 55.255 54.840 -0.136 0.000 0.856 91 L CB 0.191 42.160 42.059 -0.151 0.000 0.985 91 L HN 0.638 nan 8.230 nan 0.000 0.456 92 G N 0.256 109.007 108.800 -0.083 0.000 2.149 92 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 92 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 92 G C 0.075 174.945 174.900 -0.050 0.000 1.018 92 G CA -0.104 44.958 45.100 -0.063 0.000 0.728 92 G HN 0.210 nan 8.290 nan 0.000 0.508 93 M N -0.177 119.395 119.600 -0.046 0.000 2.472 93 M HA 0.451 4.931 4.480 0.000 0.000 0.331 93 M C 0.738 177.027 176.300 -0.019 0.000 1.170 93 M CA -0.701 54.578 55.300 -0.035 0.000 1.009 93 M CB 1.670 34.243 32.600 -0.044 0.000 1.672 93 M HN 0.062 nan 8.290 nan 0.000 0.453 94 K N 0.453 120.845 120.400 -0.013 0.000 2.118 94 K HA 0.481 4.801 4.320 0.000 0.000 0.240 94 K C -0.687 175.913 176.600 0.001 0.000 1.035 94 K CA -0.491 55.792 56.287 -0.007 0.000 0.899 94 K CB 1.084 33.579 32.500 -0.009 0.000 1.085 94 K HN 0.719 nan 8.250 nan 0.000 0.498 95 C N 0.952 120.254 119.300 0.004 0.000 2.752 95 C HA 0.458 4.918 4.460 0.000 0.000 0.360 95 C C -1.415 173.582 174.990 0.011 0.000 1.081 95 C CA -0.552 58.474 59.018 0.014 0.000 1.272 95 C CB 0.610 28.360 27.740 0.017 0.000 1.754 95 C HN 0.480 nan 8.230 nan 0.000 0.483 96 V N 6.830 126.755 119.914 0.017 0.000 2.495 96 V HA 0.583 4.703 4.120 0.000 0.000 0.298 96 V C -0.397 175.722 176.094 0.041 0.000 1.031 96 V CA -0.375 61.932 62.300 0.012 0.000 0.871 96 V CB 1.661 33.479 31.823 -0.008 0.000 0.988 96 V HN 0.789 nan 8.190 nan 0.000 0.432 97 L N 4.992 126.234 121.223 0.032 0.000 2.356 97 L HA 0.607 4.947 4.340 0.000 0.000 0.277 97 L C -0.622 176.267 176.870 0.031 0.000 0.996 97 L CA -0.803 54.065 54.840 0.046 0.000 0.822 97 L CB 2.148 44.214 42.059 0.013 0.000 1.256 97 L HN 0.339 nan 8.230 nan 0.000 0.413 98 V N 3.625 123.586 119.914 0.078 0.000 2.364 98 V HA 0.374 4.494 4.120 0.000 0.000 0.272 98 V C -0.086 175.980 176.094 -0.048 0.000 1.036 98 V CA -0.332 62.003 62.300 0.058 0.000 0.880 98 V CB 1.190 33.132 31.823 0.198 0.000 0.991 98 V HN 0.769 nan 8.190 nan 0.000 0.460 99 Q N 3.793 123.523 119.800 -0.116 0.000 2.451 99 Q HA 0.775 5.115 4.340 0.000 0.000 0.281 99 Q C -0.920 174.944 176.000 -0.228 0.000 1.099 99 Q CA -0.793 54.863 55.803 -0.244 0.000 0.806 99 Q CB 3.503 32.110 28.738 -0.219 0.000 1.419 99 Q HN 0.818 nan 8.270 nan 0.000 0.427 100 E N 0.895 120.880 120.200 -0.360 0.000 2.407 100 E HA 0.187 4.537 4.350 0.000 0.000 0.279 100 E C -1.506 174.991 176.600 -0.172 0.000 1.012 100 E CA -0.729 55.572 56.400 -0.164 0.000 0.800 100 E CB 1.535 31.269 29.700 0.057 0.000 1.276 100 E HN 0.469 nan 8.360 nan 0.000 0.452 101 N N 2.433 121.183 118.700 0.085 0.000 2.416 101 N HA 0.043 4.784 4.740 0.000 0.000 0.265 101 N C -0.708 175.065 175.510 0.439 0.000 1.195 101 N CA 0.114 53.303 53.050 0.231 0.000 0.943 101 N CB 0.191 38.846 38.487 0.280 0.000 1.115 101 N HN 0.457 nan 8.380 nan 0.000 0.481 102 W N 3.560 125.005 121.300 0.243 0.000 3.223 102 W HA 0.296 4.956 4.660 0.000 0.000 0.389 102 W C -0.456 176.249 176.519 0.309 0.000 1.118 102 W CA -0.262 57.223 57.345 0.235 0.000 1.902 102 W CB -0.320 29.263 29.460 0.204 0.000 1.094 102 W HN 0.128 nan 8.180 nan 0.000 0.666 103 V N 1.334 121.551 119.914 0.506 0.000 2.823 103 V HA 0.304 4.424 4.120 0.000 0.000 0.312 103 V C 0.124 176.377 176.094 0.266 0.000 1.072 103 V CA -1.109 61.413 62.300 0.371 0.000 0.937 103 V CB 2.128 34.144 31.823 0.322 0.000 1.013 103 V HN -0.167 nan 8.190 nan 0.000 0.430 104 N N 3.233 122.049 118.700 0.194 0.000 2.968 104 N HA 0.299 5.039 4.740 0.000 0.000 0.271 104 N C -1.181 174.425 175.510 0.160 0.000 1.174 104 N CA 0.215 53.349 53.050 0.140 0.000 1.096 104 N CB 0.044 38.591 38.487 0.101 0.000 1.403 104 N HN 0.735 nan 8.380 nan 0.000 0.522 105 Y N -0.252 120.005 120.300 -0.071 0.000 2.581 105 Y HA 0.389 4.939 4.550 0.000 0.000 0.337 105 Y C -0.879 174.850 175.900 -0.285 0.000 1.108 105 Y CA -1.197 56.774 58.100 -0.216 0.000 1.033 105 Y CB 1.349 39.604 38.460 -0.342 0.000 1.318 105 Y HN 0.184 nan 8.280 nan 0.000 0.459 106 S N 1.991 117.154 115.700 -0.895 0.000 2.612 106 S HA 0.193 4.663 4.470 0.000 0.000 0.203 106 S C -1.287 172.926 174.600 -0.645 0.000 0.965 106 S CA -0.682 57.159 58.200 -0.598 0.000 1.157 106 S CB -0.349 62.679 63.200 -0.286 0.000 1.526 106 S HN 0.690 nan 8.310 nan 0.000 0.423 107 D N 1.893 121.719 120.400 -0.957 0.000 2.443 107 D HA 0.525 5.165 4.640 0.000 0.000 0.239 107 D C 1.519 177.694 176.300 -0.208 0.000 1.136 107 D CA 0.523 54.194 54.000 -0.547 0.000 0.879 107 D CB 1.079 41.612 40.800 -0.446 0.000 1.195 107 D HN 0.385 nan 8.370 nan 0.000 0.443 108 A N 2.871 125.605 122.820 -0.143 0.000 1.997 108 A HA -0.163 4.157 4.320 0.000 0.000 0.221 108 A C 1.763 179.345 177.584 -0.004 0.000 1.172 108 A CA 2.094 54.092 52.037 -0.066 0.000 0.645 108 A CB -0.655 18.311 19.000 -0.057 0.000 0.813 108 A HN 0.866 nan 8.150 nan 0.000 0.454 109 V N -5.131 114.802 119.914 0.032 0.000 3.176 109 V HA 0.248 4.369 4.120 0.000 0.000 0.332 109 V C 1.496 177.664 176.094 0.122 0.000 1.414 109 V CA 0.118 62.457 62.300 0.065 0.000 1.133 109 V CB -1.204 30.656 31.823 0.063 0.000 1.088 109 V HN 0.361 nan 8.190 nan 0.000 0.473 110 Y N 4.073 124.355 120.300 -0.030 0.000 2.139 110 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 110 Y C 1.948 177.854 175.900 0.010 0.000 1.179 110 Y CA 2.343 60.439 58.100 -0.007 0.000 1.161 110 Y CB -0.032 38.416 38.460 -0.019 0.000 0.970 110 Y HN 0.666 nan 8.280 nan 0.000 0.511 111 D N -1.310 119.101 120.400 0.018 0.000 2.358 111 D HA 0.050 4.690 4.640 0.000 0.000 0.224 111 D C 0.737 177.016 176.300 -0.036 0.000 1.123 111 D CA 0.123 54.079 54.000 -0.074 0.000 0.833 111 D CB -0.291 40.484 40.800 -0.043 0.000 0.946 111 D HN 0.396 nan 8.370 nan 0.000 0.505 112 R N 0.095 120.593 120.500 -0.003 0.000 2.527 112 R HA 0.226 4.566 4.340 0.000 0.000 0.402 112 R C 0.099 176.414 176.300 0.025 0.000 0.933 112 R CA -0.069 56.036 56.100 0.009 0.000 1.171 112 R CB 1.464 31.774 30.300 0.016 0.000 1.612 112 R HN 0.162 nan 8.270 nan 0.000 0.546 113 V N -3.983 115.950 119.914 0.031 0.000 3.158 113 V HA 0.902 5.023 4.120 0.000 0.000 0.311 113 V C 0.750 176.875 176.094 0.052 0.000 1.181 113 V CA -0.082 62.250 62.300 0.053 0.000 1.054 113 V CB 1.291 33.160 31.823 0.078 0.000 1.085 113 V HN 0.294 nan 8.190 nan 0.000 0.446 114 G N 1.408 110.252 108.800 0.074 0.000 2.611 114 G HA2 -0.347 3.613 3.960 0.000 0.000 0.301 114 G HA3 -0.347 3.613 3.960 0.000 0.000 0.301 114 G C 0.696 175.644 174.900 0.079 0.000 1.233 114 G CA 0.993 46.142 45.100 0.081 0.000 0.993 114 G HN 1.083 nan 8.290 nan 0.000 0.553 115 N N 0.103 118.845 118.700 0.069 0.000 2.084 115 N HA -0.072 4.668 4.740 0.000 0.000 0.190 115 N C 2.425 177.953 175.510 0.030 0.000 1.030 115 N CA 1.646 54.735 53.050 0.065 0.000 0.849 115 N CB -0.236 38.290 38.487 0.065 0.000 1.012 115 N HN 0.562 nan 8.380 nan 0.000 0.423 116 I N 1.370 121.933 120.570 -0.012 0.000 2.394 116 I HA -0.273 3.897 4.170 0.000 0.000 0.251 116 I C 2.597 178.708 176.117 -0.009 0.000 1.136 116 I CA 1.026 62.307 61.300 -0.032 0.000 1.425 116 I CB -0.027 37.922 38.000 -0.085 0.000 1.079 116 I HN 0.194 nan 8.210 nan 0.000 0.425 117 Q N 0.500 120.305 119.800 0.008 0.000 2.061 117 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 117 Q C 2.288 178.305 176.000 0.028 0.000 0.984 117 Q CA 2.042 57.857 55.803 0.020 0.000 0.846 117 Q CB -0.099 28.660 28.738 0.036 0.000 0.902 117 Q HN 0.520 nan 8.270 nan 0.000 0.421 118 M N -0.243 119.384 119.600 0.045 0.000 2.117 118 M HA -0.154 4.326 4.480 0.000 0.000 0.262 118 M C 2.358 178.672 176.300 0.023 0.000 1.065 118 M CA 1.421 56.748 55.300 0.045 0.000 1.114 118 M CB -0.060 32.586 32.600 0.077 0.000 1.361 118 M HN 0.142 nan 8.290 nan 0.000 0.408 119 S N 0.168 115.878 115.700 0.018 0.000 2.370 119 S HA -0.121 4.349 4.470 0.000 0.000 0.226 119 S C 1.850 176.450 174.600 0.001 0.000 1.033 119 S CA 1.181 59.385 58.200 0.007 0.000 1.011 119 S CB -0.332 62.868 63.200 -0.000 0.000 0.852 119 S HN 0.432 nan 8.310 nan 0.000 0.457 120 R N 0.532 121.032 120.500 -0.001 0.000 2.075 120 R HA 0.062 4.402 4.340 0.000 0.000 0.232 120 R C 2.234 178.534 176.300 0.001 0.000 1.126 120 R CA 1.226 57.324 56.100 -0.003 0.000 0.963 120 R CB -0.527 29.770 30.300 -0.005 0.000 0.858 120 R HN 0.409 nan 8.270 nan 0.000 0.435 121 I N 1.132 121.706 120.570 0.005 0.000 2.286 121 I HA -0.255 3.915 4.170 0.000 0.000 0.248 121 I C 1.966 178.084 176.117 0.001 0.000 1.115 121 I CA 1.189 62.492 61.300 0.005 0.000 1.392 121 I CB -0.222 37.783 38.000 0.010 0.000 1.065 121 I HN 0.132 nan 8.210 nan 0.000 0.418 122 L N 0.711 121.935 121.223 0.001 0.000 2.633 122 L HA -0.013 4.327 4.340 0.000 0.000 0.235 122 L C 1.588 178.458 176.870 -0.001 0.000 1.163 122 L CA 0.790 55.629 54.840 -0.002 0.000 0.859 122 L CB -0.632 41.426 42.059 -0.002 0.000 0.973 122 L HN 0.557 nan 8.230 nan 0.000 0.451 123 G N -0.685 108.114 108.800 -0.001 0.000 2.157 123 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 123 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 123 G C 0.377 175.275 174.900 -0.003 0.000 0.979 123 G CA -0.033 45.065 45.100 -0.003 0.000 0.650 123 G HN 0.519 nan 8.290 nan 0.000 0.529 124 A N -0.156 122.663 122.820 -0.002 0.000 2.366 124 A HA 0.542 4.862 4.320 0.000 0.000 0.249 124 A C 0.334 177.914 177.584 -0.006 0.000 1.084 124 A CA 0.552 52.589 52.037 -0.001 0.000 0.794 124 A CB 0.463 19.465 19.000 0.002 0.000 1.034 124 A HN 0.485 nan 8.150 nan 0.000 0.491 125 D N 1.522 121.918 120.400 -0.006 0.000 2.441 125 D HA 0.324 4.964 4.640 0.000 0.000 0.221 125 D C -0.747 175.543 176.300 -0.015 0.000 1.156 125 D CA -0.035 53.958 54.000 -0.012 0.000 0.896 125 D CB 0.312 41.105 40.800 -0.012 0.000 1.028 125 D HN 0.078 nan 8.370 nan 0.000 0.509 126 V N 6.233 126.134 119.914 -0.022 0.000 2.356 126 V HA 0.220 4.340 4.120 0.000 0.000 0.258 126 V C 0.850 176.916 176.094 -0.047 0.000 1.065 126 V CA -0.380 61.900 62.300 -0.033 0.000 0.935 126 V CB 0.099 31.900 31.823 -0.036 0.000 1.061 126 V HN 0.340 nan 8.190 nan 0.000 0.484 127 R N 5.150 125.620 120.500 -0.051 0.000 2.593 127 R HA 0.402 4.742 4.340 0.000 0.000 0.282 127 R C -0.543 175.693 176.300 -0.106 0.000 1.300 127 R CA -0.288 55.768 56.100 -0.074 0.000 1.221 127 R CB 0.619 30.883 30.300 -0.060 0.000 1.157 127 R HN 0.560 nan 8.270 nan 0.000 0.555 128 L N 4.677 125.833 121.223 -0.112 0.000 2.260 128 L HA 0.295 4.635 4.340 0.000 0.000 0.289 128 L C 0.134 176.908 176.870 -0.161 0.000 1.057 128 L CA -0.777 53.988 54.840 -0.125 0.000 0.811 128 L CB 1.253 43.254 42.059 -0.096 0.000 1.184 128 L HN 0.304 nan 8.230 nan 0.000 0.429 129 V N 3.482 123.269 119.914 -0.211 0.000 2.743 129 V HA 0.600 4.721 4.120 0.000 0.000 0.301 129 V C -2.300 173.724 176.094 -0.116 0.000 1.057 129 V CA -1.813 60.293 62.300 -0.324 0.000 1.006 129 V CB 0.719 32.125 31.823 -0.696 0.000 1.024 129 V HN 0.629 nan 8.190 nan 0.000 0.473 130 P HA 0.211 nan 4.420 nan 0.000 0.272 130 P C -0.638 176.741 177.300 0.132 0.000 1.240 130 P CA -0.175 62.957 63.100 0.053 0.000 0.791 130 P CB 0.254 32.001 31.700 0.078 0.000 0.978 131 D N 0.168 120.641 120.400 0.121 0.000 2.400 131 D HA 0.204 4.844 4.640 0.000 0.000 0.238 131 D C 1.567 177.968 176.300 0.168 0.000 1.157 131 D CA 1.436 55.523 54.000 0.145 0.000 0.889 131 D CB 0.117 40.982 40.800 0.108 0.000 1.199 131 D HN 0.686 nan 8.370 nan 0.000 0.436 132 G N 0.967 109.870 108.800 0.173 0.000 2.184 132 G HA2 -0.383 3.577 3.960 0.000 0.000 0.264 132 G HA3 -0.383 3.577 3.960 0.000 0.000 0.264 132 G C 0.815 175.826 174.900 0.184 0.000 0.975 132 G CA 0.507 45.694 45.100 0.145 0.000 0.642 132 G HN 0.494 nan 8.290 nan 0.000 0.536 133 F N 1.385 121.397 119.950 0.104 0.000 2.113 133 F HA 0.177 4.704 4.527 0.000 0.000 0.297 133 F C 1.353 177.249 175.800 0.160 0.000 1.103 133 F CA 1.871 59.942 58.000 0.118 0.000 1.248 133 F CB 0.262 39.327 39.000 0.108 0.000 0.999 133 F HN 0.248 nan 8.300 nan 0.000 0.475 134 D N 0.331 120.963 120.400 0.387 0.000 3.515 134 D HA -0.192 4.448 4.640 0.000 0.000 0.247 134 D C 0.953 177.491 176.300 0.397 0.000 1.084 134 D CA 0.818 55.014 54.000 0.327 0.000 1.030 134 D CB -1.109 39.813 40.800 0.203 0.000 0.946 134 D HN 0.568 nan 8.370 nan 0.000 0.420 135 I N -0.381 120.509 120.570 0.533 0.000 2.179 135 I HA -0.048 4.122 4.170 0.000 0.000 0.242 135 I C 2.368 178.704 176.117 0.365 0.000 1.088 135 I CA 1.443 63.043 61.300 0.499 0.000 1.357 135 I CB -0.634 37.631 38.000 0.441 0.000 1.051 135 I HN 0.266 nan 8.210 nan 0.000 0.409 136 G N 0.402 109.413 108.800 0.353 0.000 2.462 136 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 136 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 136 G C 1.485 176.525 174.900 0.233 0.000 1.121 136 G CA 0.902 46.149 45.100 0.244 0.000 0.758 136 G HN 0.499 nan 8.290 nan 0.000 0.559 137 F N 1.182 121.181 119.950 0.082 0.000 2.220 137 F HA 0.248 4.775 4.527 0.000 0.000 0.290 137 F C 2.609 178.427 175.800 0.031 0.000 1.080 137 F CA 0.548 58.569 58.000 0.034 0.000 1.318 137 F CB -0.071 38.932 39.000 0.005 0.000 1.063 137 F HN -0.031 nan 8.300 nan 0.000 0.498 138 R N 0.502 120.970 120.500 -0.052 0.000 2.316 138 R HA 0.026 4.366 4.340 0.000 0.000 0.202 138 R C -0.106 176.165 176.300 -0.048 0.000 1.029 138 R CA 0.261 56.255 56.100 -0.177 0.000 1.018 138 R CB -0.174 30.058 30.300 -0.114 0.000 0.888 138 R HN 0.085 nan 8.270 nan 0.000 0.471 139 R N -0.043 120.490 120.500 0.055 0.000 3.267 139 R HA -0.133 4.207 4.340 0.000 0.000 0.254 139 R C 0.357 176.766 176.300 0.182 0.000 0.993 139 R CA 0.503 56.681 56.100 0.131 0.000 0.670 139 R CB -2.779 27.556 30.300 0.058 0.000 1.125 139 R HN 0.193 nan 8.270 nan 0.000 0.434 140 S N -0.497 115.355 115.700 0.252 0.000 2.442 140 S HA -0.137 4.333 4.470 0.000 0.000 0.236 140 S C 1.584 176.334 174.600 0.250 0.000 1.007 140 S CA 0.969 59.324 58.200 0.258 0.000 0.965 140 S CB -0.099 63.304 63.200 0.339 0.000 0.773 140 S HN 0.642 nan 8.310 nan 0.000 0.504 141 W N 2.511 123.868 121.300 0.094 0.000 2.301 141 W HA -0.300 4.360 4.660 0.000 0.000 0.325 141 W C 1.647 178.192 176.519 0.042 0.000 1.250 141 W CA 1.921 59.307 57.345 0.069 0.000 1.261 141 W CB -0.304 29.202 29.460 0.076 0.000 1.157 141 W HN 0.287 nan 8.180 nan 0.000 0.473 142 E N 0.712 120.890 120.200 -0.037 0.000 2.110 142 E HA -0.217 4.133 4.350 0.000 0.000 0.193 142 E C 1.679 178.193 176.600 -0.143 0.000 0.988 142 E CA 1.953 58.241 56.400 -0.186 0.000 0.804 142 E CB -0.697 28.981 29.700 -0.037 0.000 0.745 142 E HN 0.232 nan 8.360 nan 0.000 0.458 143 D N 0.033 120.408 120.400 -0.043 0.000 2.149 143 D HA -0.157 4.483 4.640 0.000 0.000 0.198 143 D C 1.814 178.076 176.300 -0.062 0.000 0.990 143 D CA 1.395 55.378 54.000 -0.028 0.000 0.839 143 D CB -0.201 40.618 40.800 0.032 0.000 0.948 143 D HN 0.219 nan 8.370 nan 0.000 0.460 144 A N 0.966 123.736 122.820 -0.083 0.000 1.873 144 A HA -0.115 4.205 4.320 0.000 0.000 0.215 144 A C 2.448 179.924 177.584 -0.180 0.000 1.186 144 A CA 0.830 52.804 52.037 -0.106 0.000 0.616 144 A CB -0.788 18.159 19.000 -0.087 0.000 0.823 144 A HN 0.177 nan 8.150 nan 0.000 0.442 145 L N -0.702 120.334 121.223 -0.310 0.000 2.042 145 L HA -0.226 4.114 4.340 0.000 0.000 0.210 145 L C 2.669 179.435 176.870 -0.175 0.000 1.076 145 L CA 1.727 56.383 54.840 -0.307 0.000 0.749 145 L CB -0.680 41.116 42.059 -0.440 0.000 0.893 145 L HN 0.477 nan 8.230 nan 0.000 0.432 146 E N 0.037 120.151 120.200 -0.142 0.000 2.051 146 E HA -0.217 4.133 4.350 0.000 0.000 0.192 146 E C 2.337 178.897 176.600 -0.066 0.000 0.991 146 E CA 1.706 58.053 56.400 -0.088 0.000 0.799 146 E CB -0.072 29.589 29.700 -0.065 0.000 0.748 146 E HN 0.550 nan 8.360 nan 0.000 0.449 147 S N 0.354 116.017 115.700 -0.062 0.000 2.419 147 S HA -0.113 4.357 4.470 0.000 0.000 0.233 147 S C 2.143 176.717 174.600 -0.044 0.000 1.016 147 S CA 0.973 59.147 58.200 -0.043 0.000 0.974 147 S CB -0.372 62.807 63.200 -0.035 0.000 0.786 147 S HN 0.024 nan 8.310 nan 0.000 0.492 148 V N 2.544 122.423 119.914 -0.059 0.000 2.270 148 V HA -0.127 3.993 4.120 0.000 0.000 0.245 148 V C 2.963 179.033 176.094 -0.040 0.000 1.043 148 V CA 2.025 64.296 62.300 -0.049 0.000 1.014 148 V CB -0.708 31.079 31.823 -0.061 0.000 0.645 148 V HN 0.499 nan 8.190 nan 0.000 0.447 149 R N 0.474 120.947 120.500 -0.046 0.000 2.080 149 R HA -0.150 4.190 4.340 0.000 0.000 0.236 149 R C 2.468 178.751 176.300 -0.027 0.000 1.137 149 R CA 1.539 57.618 56.100 -0.035 0.000 0.943 149 R CB -0.869 29.407 30.300 -0.040 0.000 0.846 149 R HN 0.503 nan 8.270 nan 0.000 0.431 150 A N 1.624 124.427 122.820 -0.029 0.000 1.958 150 A HA -0.180 4.140 4.320 0.000 0.000 0.221 150 A C 2.155 179.728 177.584 -0.018 0.000 1.178 150 A CA 1.958 53.981 52.037 -0.022 0.000 0.642 150 A CB -0.560 18.426 19.000 -0.023 0.000 0.816 150 A HN 0.442 nan 8.150 nan 0.000 0.453 151 A N -1.791 121.017 122.820 -0.020 0.000 2.327 151 A HA 0.446 4.766 4.320 0.000 0.000 0.228 151 A C 1.600 179.175 177.584 -0.015 0.000 1.275 151 A CA 0.996 53.023 52.037 -0.016 0.000 0.875 151 A CB -1.186 17.804 19.000 -0.017 0.000 0.925 151 A HN 1.990 nan 8.150 nan 0.000 0.493 152 G N -1.789 107.002 108.800 -0.015 0.000 2.143 152 G HA2 -0.025 3.935 3.960 0.000 0.000 0.248 152 G HA3 -0.025 3.935 3.960 0.000 0.000 0.248 152 G C 0.602 175.494 174.900 -0.013 0.000 0.991 152 G CA 0.383 45.475 45.100 -0.013 0.000 0.689 152 G HN 1.401 nan 8.290 nan 0.000 0.522 153 G N -1.021 107.770 108.800 -0.015 0.000 2.667 153 G HA2 0.679 4.639 3.960 0.000 0.000 0.310 153 G HA3 0.679 4.639 3.960 0.000 0.000 0.310 153 G C -0.515 174.378 174.900 -0.012 0.000 1.259 153 G CA -0.309 44.783 45.100 -0.013 0.000 1.019 153 G HN 0.494 nan 8.290 nan 0.000 0.496 154 K N 1.316 121.713 120.400 -0.004 0.000 2.559 154 K HA 0.388 4.708 4.320 0.000 0.000 0.249 154 K C -2.622 173.989 176.600 0.018 0.000 0.958 154 K CA -1.848 54.442 56.287 0.005 0.000 0.901 154 K CB 2.473 34.982 32.500 0.015 0.000 1.124 154 K HN 0.272 nan 8.250 nan 0.000 0.437 155 P HA 0.035 nan 4.420 nan 0.000 0.278 155 P C -1.472 175.869 177.300 0.070 0.000 1.238 155 P CA -0.354 62.750 63.100 0.007 0.000 0.794 155 P CB 0.650 32.305 31.700 -0.076 0.000 0.955 156 Y N 2.198 122.487 120.300 -0.018 0.000 2.334 156 Y HA 0.521 5.071 4.550 0.000 0.000 0.336 156 Y C -0.366 175.569 175.900 0.058 0.000 0.960 156 Y CA -0.889 57.226 58.100 0.025 0.000 1.164 156 Y CB 0.965 39.441 38.460 0.026 0.000 1.155 156 Y HN 0.498 nan 8.280 nan 0.000 0.478 157 A N 7.785 130.400 122.820 -0.342 0.000 2.404 157 A HA 0.531 4.851 4.320 0.000 0.000 0.273 157 A C -0.693 176.944 177.584 0.089 0.000 1.144 157 A CA -0.284 51.716 52.037 -0.061 0.000 0.806 157 A CB -0.447 18.562 19.000 0.015 0.000 1.080 157 A HN 0.771 nan 8.150 nan 0.000 0.509 158 I N 5.269 126.081 120.570 0.403 0.000 2.420 158 I HA 0.273 4.443 4.170 0.000 0.000 0.282 158 I C -2.291 173.915 176.117 0.148 0.000 1.019 158 I CA -2.136 59.308 61.300 0.240 0.000 1.130 158 I CB 1.935 40.047 38.000 0.186 0.000 1.262 158 I HN 0.433 nan 8.210 nan 0.000 0.454 159 P HA 0.078 nan 4.420 nan 0.000 0.271 159 P C -0.215 176.955 177.300 -0.216 0.000 1.244 159 P CA -0.434 62.481 63.100 -0.308 0.000 0.793 159 P CB 0.516 32.133 31.700 -0.138 0.000 0.984 160 A N 1.001 123.678 122.820 -0.238 0.000 2.580 160 A HA 0.342 4.663 4.320 0.000 0.000 0.244 160 A C 1.613 179.177 177.584 -0.032 0.000 1.045 160 A CA 0.795 52.791 52.037 -0.069 0.000 0.761 160 A CB -1.821 17.188 19.000 0.014 0.000 0.962 160 A HN 0.905 nan 8.150 nan 0.000 0.512 161 G N 1.042 109.840 108.800 -0.003 0.000 2.205 161 G HA2 -0.304 3.656 3.960 0.000 0.000 0.269 161 G HA3 -0.304 3.656 3.960 0.000 0.000 0.269 161 G C 1.104 175.995 174.900 -0.015 0.000 0.977 161 G CA 0.811 45.903 45.100 -0.012 0.000 0.652 161 G HN 2.114 nan 8.290 nan 0.000 0.539 162 C N -2.179 117.112 119.300 -0.014 0.000 5.421 162 C HA -0.303 4.157 4.460 0.000 0.000 0.284 162 C C 2.897 177.897 174.990 0.017 0.000 1.996 162 C CA 1.895 60.908 59.018 -0.009 0.000 1.808 162 C CB -1.972 25.768 27.740 -0.001 0.000 2.619 162 C HN 0.934 nan 8.230 nan 0.000 0.505 163 S N -0.157 115.545 115.700 0.004 0.000 2.380 163 S HA -0.178 4.292 4.470 0.000 0.000 0.217 163 S C 0.761 175.382 174.600 0.035 0.000 1.036 163 S CA 1.585 59.789 58.200 0.008 0.000 1.050 163 S CB -0.247 62.938 63.200 -0.025 0.000 1.016 163 S HN 0.733 nan 8.310 nan 0.000 0.419 164 D N 2.041 122.450 120.400 0.015 0.000 2.662 164 D HA 0.028 4.668 4.640 0.000 0.000 0.228 164 D C -0.363 175.977 176.300 0.067 0.000 1.093 164 D CA 0.402 54.411 54.000 0.015 0.000 1.075 164 D CB -0.759 40.028 40.800 -0.023 0.000 1.122 164 D HN 0.352 nan 8.370 nan 0.000 0.475 165 H N 0.710 119.768 119.070 -0.020 0.000 2.974 165 H HA 0.227 4.783 4.556 0.000 0.000 0.366 165 H C -2.167 173.155 175.328 -0.009 0.000 1.155 165 H CA -1.472 54.573 56.048 -0.004 0.000 1.186 165 H CB 2.359 32.130 29.762 0.014 0.000 1.799 165 H HN -0.096 nan 8.280 nan 0.000 0.541 166 P HA -0.099 nan 4.420 nan 0.000 0.217 166 P C 1.173 178.498 177.300 0.042 0.000 1.148 166 P CA 1.283 64.336 63.100 -0.079 0.000 0.828 166 P CB 0.330 31.937 31.700 -0.155 0.000 0.783 167 L N -2.777 118.639 121.223 0.322 0.000 2.640 167 L HA 0.281 4.621 4.340 0.000 0.000 0.230 167 L C 2.300 179.224 176.870 0.090 0.000 1.123 167 L CA 0.330 55.257 54.840 0.146 0.000 0.900 167 L CB -0.781 41.420 42.059 0.236 0.000 1.146 167 L HN -0.019 nan 8.230 nan 0.000 0.484 168 G N 0.492 109.389 108.800 0.162 0.000 2.479 168 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 168 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 168 G C 1.394 176.313 174.900 0.033 0.000 1.115 168 G CA 0.827 45.971 45.100 0.073 0.000 0.757 168 G HN 0.484 nan 8.290 nan 0.000 0.560 169 G N -0.120 108.670 108.800 -0.017 0.000 3.126 169 G HA2 0.232 4.192 3.960 0.000 0.000 0.224 169 G HA3 0.232 4.192 3.960 0.000 0.000 0.224 169 G C 1.533 176.374 174.900 -0.098 0.000 1.142 169 G CA -0.184 44.901 45.100 -0.026 0.000 0.759 169 G HN 0.383 nan 8.290 nan 0.000 0.550 170 L N 0.744 121.823 121.223 -0.239 0.000 2.093 170 L HA 0.043 4.383 4.340 0.000 0.000 0.208 170 L C 3.068 179.612 176.870 -0.544 0.000 1.085 170 L CA 1.087 55.615 54.840 -0.520 0.000 0.755 170 L CB -0.544 40.971 42.059 -0.906 0.000 0.904 170 L HN 0.278 nan 8.230 nan 0.000 0.435 171 G N 0.056 108.695 108.800 -0.268 0.000 2.476 171 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 171 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 171 G C 1.286 176.032 174.900 -0.257 0.000 1.164 171 G CA 0.656 45.691 45.100 -0.109 0.000 0.768 171 G HN 0.258 nan 8.290 nan 0.000 0.560 172 F N 0.179 120.099 119.950 -0.050 0.000 2.811 172 F HA 0.165 4.692 4.527 0.000 0.000 0.301 172 F C 2.391 178.177 175.800 -0.024 0.000 1.151 172 F CA -0.107 57.879 58.000 -0.025 0.000 1.412 172 F CB 0.407 39.328 39.000 -0.131 0.000 1.113 172 F HN -0.036 nan 8.300 nan 0.000 0.579 173 V N -0.639 119.262 119.914 -0.021 0.000 2.407 173 V HA -0.128 3.992 4.120 0.000 0.000 0.245 173 V C 2.658 178.699 176.094 -0.087 0.000 1.041 173 V CA 1.824 64.081 62.300 -0.071 0.000 1.040 173 V CB -1.222 30.533 31.823 -0.113 0.000 0.671 173 V HN 0.405 nan 8.190 nan 0.000 0.455 174 G N -0.455 108.287 108.800 -0.097 0.000 2.442 174 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 174 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 174 G C 1.554 176.425 174.900 -0.048 0.000 1.141 174 G CA 1.085 46.158 45.100 -0.045 0.000 0.763 174 G HN 0.496 nan 8.290 nan 0.000 0.554 175 F N 2.418 122.229 119.950 -0.232 0.000 2.095 175 F HA -0.014 4.513 4.527 0.000 0.000 0.298 175 F C 2.788 178.479 175.800 -0.181 0.000 1.104 175 F CA 1.661 59.545 58.000 -0.194 0.000 1.232 175 F CB -0.351 38.556 39.000 -0.154 0.000 0.987 175 F HN 0.224 nan 8.300 nan 0.000 0.475 176 A N -0.261 122.468 122.820 -0.151 0.000 1.940 176 A HA -0.240 4.080 4.320 0.000 0.000 0.219 176 A C 2.156 179.494 177.584 -0.411 0.000 1.176 176 A CA 1.949 53.530 52.037 -0.761 0.000 0.631 176 A CB -1.021 17.203 19.000 -1.293 0.000 0.814 176 A HN 0.587 nan 8.150 nan 0.000 0.446 177 E N -0.664 119.390 120.200 -0.243 0.000 2.031 177 E HA -0.220 4.130 4.350 0.000 0.000 0.193 177 E C 2.075 178.603 176.600 -0.120 0.000 0.994 177 E CA 1.310 57.630 56.400 -0.134 0.000 0.800 177 E CB -0.144 29.506 29.700 -0.084 0.000 0.752 177 E HN 0.757 nan 8.360 nan 0.000 0.447 178 E N -0.112 119.999 120.200 -0.149 0.000 2.070 178 E HA -0.220 4.130 4.350 0.000 0.000 0.197 178 E C 2.019 178.520 176.600 -0.165 0.000 1.004 178 E CA 1.610 57.920 56.400 -0.150 0.000 0.805 178 E CB 0.063 29.653 29.700 -0.183 0.000 0.744 178 E HN 0.119 nan 8.360 nan 0.000 0.451 179 V N 0.971 120.742 119.914 -0.238 0.000 2.407 179 V HA -0.256 3.864 4.120 0.000 0.000 0.248 179 V C 2.478 178.581 176.094 0.014 0.000 1.055 179 V CA 2.067 64.292 62.300 -0.125 0.000 1.049 179 V CB -0.564 31.227 31.823 -0.053 0.000 0.662 179 V HN 0.267 nan 8.190 nan 0.000 0.455 180 R N -0.069 120.433 120.500 0.004 0.000 2.073 180 R HA -0.110 4.230 4.340 0.000 0.000 0.234 180 R C 2.465 178.751 176.300 -0.024 0.000 1.134 180 R CA 1.488 57.601 56.100 0.021 0.000 0.952 180 R CB -0.578 29.730 30.300 0.014 0.000 0.850 180 R HN 0.532 nan 8.270 nan 0.000 0.433 181 A N 0.938 123.732 122.820 -0.043 0.000 1.933 181 A HA -0.215 4.105 4.320 0.000 0.000 0.218 181 A C 1.980 179.526 177.584 -0.064 0.000 1.175 181 A CA 1.288 53.295 52.037 -0.051 0.000 0.628 181 A CB -0.311 18.660 19.000 -0.049 0.000 0.814 181 A HN 0.360 nan 8.150 nan 0.000 0.444 182 Q N -0.803 118.959 119.800 -0.064 0.000 2.187 182 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 182 Q C 1.796 177.714 176.000 -0.136 0.000 0.957 182 Q CA 1.233 56.992 55.803 -0.074 0.000 0.857 182 Q CB -0.106 28.608 28.738 -0.040 0.000 0.929 182 Q HN 0.753 nan 8.270 nan 0.000 0.453 183 E N 0.428 120.556 120.200 -0.120 0.000 2.265 183 E HA -0.151 4.199 4.350 0.000 0.000 0.196 183 E C 1.706 178.144 176.600 -0.270 0.000 0.996 183 E CA 0.802 57.041 56.400 -0.268 0.000 0.832 183 E CB 0.037 29.644 29.700 -0.155 0.000 0.756 183 E HN 0.329 nan 8.360 nan 0.000 0.491 184 A N 1.167 123.892 122.820 -0.159 0.000 1.903 184 A HA -0.105 4.215 4.320 0.000 0.000 0.213 184 A C 1.880 179.389 177.584 -0.125 0.000 1.185 184 A CA 0.632 52.597 52.037 -0.120 0.000 0.628 184 A CB 0.001 18.957 19.000 -0.072 0.000 0.830 184 A HN 0.013 nan 8.150 nan 0.000 0.446 185 E N 0.477 120.603 120.200 -0.123 0.000 2.153 185 E HA -0.117 4.233 4.350 0.000 0.000 0.194 185 E C 1.912 178.431 176.600 -0.136 0.000 0.988 185 E CA 0.839 57.179 56.400 -0.101 0.000 0.811 185 E CB -0.423 29.230 29.700 -0.079 0.000 0.746 185 E HN 0.657 nan 8.360 nan 0.000 0.466 186 L N -0.712 120.357 121.223 -0.257 0.000 2.162 186 L HA 0.054 4.394 4.340 0.000 0.000 0.205 186 L C 1.651 178.341 176.870 -0.301 0.000 1.086 186 L CA 0.868 55.472 54.840 -0.393 0.000 0.778 186 L CB -0.162 41.329 42.059 -0.947 0.000 0.928 186 L HN 0.328 nan 8.230 nan 0.000 0.446 187 G N -0.161 108.472 108.800 -0.278 0.000 2.176 187 G HA2 -0.272 3.688 3.960 0.000 0.000 0.232 187 G HA3 -0.272 3.688 3.960 0.000 0.000 0.232 187 G C 0.078 174.982 174.900 0.006 0.000 0.986 187 G CA 0.133 45.185 45.100 -0.080 0.000 0.643 187 G HN 0.331 nan 8.290 nan 0.000 0.522 188 F N -1.848 117.995 119.950 -0.177 0.000 2.715 188 F HA 0.925 5.452 4.527 0.000 0.000 0.318 188 F C -0.549 175.038 175.800 -0.356 0.000 1.141 188 F CA -1.934 55.925 58.000 -0.235 0.000 0.950 188 F CB 0.887 39.740 39.000 -0.245 0.000 1.374 188 F HN -0.087 nan 8.300 nan 0.000 0.477 189 K N 0.761 121.111 120.400 -0.084 0.000 2.208 189 K HA 0.516 4.836 4.320 0.000 0.000 0.247 189 K C -1.704 174.699 176.600 -0.329 0.000 0.953 189 K CA -0.610 55.539 56.287 -0.229 0.000 0.837 189 K CB 2.045 34.494 32.500 -0.084 0.000 1.131 189 K HN 0.575 nan 8.250 nan 0.000 0.431 190 F N 1.285 121.231 119.950 -0.006 0.000 2.404 190 F HA 0.176 4.703 4.527 0.000 0.000 0.339 190 F C 1.524 177.272 175.800 -0.085 0.000 1.105 190 F CA -0.326 57.657 58.000 -0.029 0.000 1.087 190 F CB 0.944 39.909 39.000 -0.059 0.000 1.143 190 F HN 0.454 nan 8.300 nan 0.000 0.491 191 D N 1.587 122.037 120.400 0.083 0.000 2.249 191 D HA -0.041 4.599 4.640 0.000 0.000 0.205 191 D C -0.336 175.656 176.300 -0.514 0.000 0.962 191 D CA 1.422 55.306 54.000 -0.192 0.000 0.860 191 D CB 0.218 40.963 40.800 -0.092 0.000 0.955 191 D HN 0.364 nan 8.370 nan 0.000 0.505 192 Y N -1.199 119.143 120.300 0.070 0.000 2.638 192 Y HA 0.442 4.992 4.550 0.000 0.000 0.335 192 Y C -0.465 175.449 175.900 0.024 0.000 1.155 192 Y CA -1.105 57.028 58.100 0.055 0.000 1.046 192 Y CB 1.852 40.419 38.460 0.179 0.000 1.303 192 Y HN -0.437 nan 8.280 nan 0.000 0.460 193 V N 1.894 121.927 119.914 0.198 0.000 2.789 193 V HA 0.632 4.752 4.120 0.000 0.000 0.311 193 V C -1.169 175.021 176.094 0.159 0.000 1.073 193 V CA -0.886 61.494 62.300 0.134 0.000 0.921 193 V CB 2.201 34.082 31.823 0.097 0.000 1.009 193 V HN 0.515 nan 8.190 nan 0.000 0.426 194 V N 4.543 124.530 119.914 0.122 0.000 2.448 194 V HA 0.674 4.794 4.120 0.000 0.000 0.295 194 V C -0.551 175.503 176.094 -0.066 0.000 1.025 194 V CA -0.534 61.828 62.300 0.103 0.000 0.859 194 V CB 1.873 33.827 31.823 0.218 0.000 0.988 194 V HN 0.614 nan 8.190 nan 0.000 0.431 195 V N 5.601 125.471 119.914 -0.073 0.000 2.760 195 V HA 0.525 4.645 4.120 0.000 0.000 0.309 195 V C -0.336 175.693 176.094 -0.108 0.000 1.077 195 V CA -0.576 61.618 62.300 -0.176 0.000 0.910 195 V CB 1.979 33.671 31.823 -0.218 0.000 1.008 195 V HN 1.085 nan 8.190 nan 0.000 0.424 196 C N 5.304 124.533 119.300 -0.117 0.000 2.593 196 C HA 0.767 5.227 4.460 0.000 0.000 0.409 196 C C 0.544 175.515 174.990 -0.032 0.000 1.304 196 C CA 0.212 59.224 59.018 -0.011 0.000 2.007 196 C CB -0.007 27.770 27.740 0.061 0.000 2.614 196 C HN 0.976 nan 8.230 nan 0.000 0.585 197 S N 3.510 119.226 115.700 0.027 0.000 2.532 197 S HA 0.649 5.119 4.470 0.000 0.000 0.299 197 S C 0.165 174.805 174.600 0.067 0.000 1.105 197 S CA -0.602 57.598 58.200 0.001 0.000 1.018 197 S CB 1.926 65.114 63.200 -0.020 0.000 1.021 197 S HN 0.733 nan 8.310 nan 0.000 0.483 198 V N 1.916 121.862 119.914 0.052 0.000 3.658 198 V HA 0.030 4.150 4.120 0.000 0.000 0.197 198 V C 2.231 178.327 176.094 0.002 0.000 1.295 198 V CA 0.746 63.098 62.300 0.086 0.000 1.298 198 V CB -0.328 31.638 31.823 0.239 0.000 1.347 198 V HN 0.885 nan 8.190 nan 0.000 0.548 199 T N -1.810 112.733 114.554 -0.019 0.000 3.067 199 T HA 0.290 4.640 4.350 0.000 0.000 0.257 199 T C 1.575 176.243 174.700 -0.053 0.000 1.105 199 T CA 1.609 63.681 62.100 -0.045 0.000 1.104 199 T CB 0.710 69.553 68.868 -0.042 0.000 0.925 199 T HN 1.302 nan 8.240 nan 0.000 0.498 200 G N 1.178 109.939 108.800 -0.065 0.000 2.258 200 G HA2 -0.359 3.602 3.960 0.000 0.000 0.233 200 G HA3 -0.359 3.602 3.960 0.000 0.000 0.233 200 G C 1.270 176.119 174.900 -0.086 0.000 1.006 200 G CA 0.848 45.905 45.100 -0.072 0.000 0.620 200 G HN 1.203 nan 8.290 nan 0.000 0.511 201 S N -0.115 115.536 115.700 -0.082 0.000 2.522 201 S HA 0.092 4.562 4.470 0.000 0.000 0.227 201 S C 2.019 176.549 174.600 -0.118 0.000 0.986 201 S CA 2.003 60.166 58.200 -0.062 0.000 0.929 201 S CB -0.287 62.904 63.200 -0.014 0.000 0.769 201 S HN 0.514 nan 8.310 nan 0.000 0.529 202 T N 2.357 116.741 114.554 -0.284 0.000 2.639 202 T HA -0.115 4.235 4.350 0.000 0.000 0.261 202 T C 1.879 176.274 174.700 -0.509 0.000 1.053 202 T CA 1.598 63.263 62.100 -0.726 0.000 1.158 202 T CB -0.534 67.769 68.868 -0.942 0.000 0.863 202 T HN 0.563 nan 8.240 nan 0.000 0.413 203 Q N 0.533 120.136 119.800 -0.329 0.000 2.124 203 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 203 Q C 2.429 178.388 176.000 -0.068 0.000 0.977 203 Q CA 1.400 57.098 55.803 -0.175 0.000 0.850 203 Q CB -0.292 28.380 28.738 -0.110 0.000 0.901 203 Q HN 0.529 nan 8.270 nan 0.000 0.429 204 A N 0.422 123.204 122.820 -0.063 0.000 1.883 204 A HA -0.140 4.180 4.320 0.000 0.000 0.217 204 A C 2.270 179.861 177.584 0.012 0.000 1.186 204 A CA 1.702 53.729 52.037 -0.016 0.000 0.624 204 A CB -1.397 17.589 19.000 -0.022 0.000 0.822 204 A HN 0.597 nan 8.150 nan 0.000 0.444 205 G N -0.768 108.045 108.800 0.022 0.000 2.440 205 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 205 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 205 G C 1.658 176.611 174.900 0.088 0.000 1.154 205 G CA 1.248 46.390 45.100 0.070 0.000 0.767 205 G HN 0.467 nan 8.290 nan 0.000 0.552 206 M N -0.090 119.579 119.600 0.115 0.000 2.117 206 M HA -0.072 4.408 4.480 0.000 0.000 0.262 206 M C 2.720 179.167 176.300 0.245 0.000 1.065 206 M CA 0.968 56.390 55.300 0.204 0.000 1.114 206 M CB -0.382 32.359 32.600 0.234 0.000 1.361 206 M HN 0.121 nan 8.290 nan 0.000 0.408 207 V N -0.187 119.829 119.914 0.169 0.000 2.255 207 V HA -0.248 3.872 4.120 0.000 0.000 0.247 207 V C 2.325 178.495 176.094 0.126 0.000 1.051 207 V CA 1.773 64.169 62.300 0.160 0.000 1.018 207 V CB -0.623 31.255 31.823 0.091 0.000 0.641 207 V HN 0.279 nan 8.190 nan 0.000 0.445 208 V N 0.714 120.669 119.914 0.069 0.000 2.343 208 V HA -0.190 3.930 4.120 0.000 0.000 0.247 208 V C 2.617 178.722 176.094 0.019 0.000 1.051 208 V CA 2.232 64.555 62.300 0.038 0.000 1.036 208 V CB -1.378 30.451 31.823 0.009 0.000 0.654 208 V HN 0.628 nan 8.190 nan 0.000 0.451 209 G N -0.985 107.796 108.800 -0.032 0.000 2.418 209 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 209 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 209 G C 1.337 176.130 174.900 -0.180 0.000 1.158 209 G CA 0.707 45.712 45.100 -0.157 0.000 0.771 209 G HN 0.488 nan 8.290 nan 0.000 0.545 210 F N 1.245 121.253 119.950 0.096 0.000 2.743 210 F HA 0.380 4.907 4.527 0.000 0.000 0.297 210 F C 2.690 178.526 175.800 0.059 0.000 1.131 210 F CA -0.066 57.984 58.000 0.084 0.000 1.426 210 F CB -0.017 39.045 39.000 0.104 0.000 1.116 210 F HN 0.222 nan 8.300 nan 0.000 0.583 211 A N 0.171 123.112 122.820 0.202 0.000 1.930 211 A HA 0.016 4.336 4.320 0.000 0.000 0.217 211 A C 2.417 180.063 177.584 0.103 0.000 1.175 211 A CA 1.312 53.429 52.037 0.132 0.000 0.627 211 A CB -1.090 17.966 19.000 0.093 0.000 0.815 211 A HN 0.228 nan 8.150 nan 0.000 0.443 212 A N 0.500 123.370 122.820 0.084 0.000 2.194 212 A HA -0.125 4.195 4.320 0.000 0.000 0.220 212 A C 1.211 178.836 177.584 0.070 0.000 1.162 212 A CA 1.882 53.954 52.037 0.058 0.000 0.674 212 A CB -0.413 18.605 19.000 0.029 0.000 0.789 212 A HN 0.669 nan 8.150 nan 0.000 0.470 213 D N -3.983 116.481 120.400 0.107 0.000 2.620 213 D HA 0.325 4.965 4.640 0.000 0.000 0.260 213 D C 0.770 177.128 176.300 0.096 0.000 1.367 213 D CA 0.367 54.427 54.000 0.099 0.000 0.805 213 D CB -0.845 40.026 40.800 0.118 0.000 1.096 213 D HN 0.716 nan 8.370 nan 0.000 0.488 214 G N 1.284 110.139 108.800 0.092 0.000 2.160 214 G HA2 -0.357 3.603 3.960 0.000 0.000 0.251 214 G HA3 -0.357 3.603 3.960 0.000 0.000 0.251 214 G C 0.683 175.625 174.900 0.069 0.000 1.008 214 G CA 0.154 45.297 45.100 0.071 0.000 0.724 214 G HN 0.455 nan 8.290 nan 0.000 0.514 215 R N -0.609 119.957 120.500 0.111 0.000 2.613 215 R HA 0.521 4.861 4.340 0.000 0.000 0.361 215 R C 2.265 178.618 176.300 0.088 0.000 1.072 215 R CA 0.446 56.579 56.100 0.055 0.000 1.089 215 R CB 0.301 30.597 30.300 -0.007 0.000 1.343 215 R HN 0.361 nan 8.270 nan 0.000 0.571 216 A N 2.047 124.951 122.820 0.140 0.000 1.902 216 A HA -0.196 4.124 4.320 0.000 0.000 0.217 216 A C 1.660 179.307 177.584 0.105 0.000 1.181 216 A CA 1.829 53.959 52.037 0.156 0.000 0.623 216 A CB -0.205 18.873 19.000 0.129 0.000 0.818 216 A HN 0.387 nan 8.150 nan 0.000 0.443 217 D N -1.137 119.310 120.400 0.078 0.000 2.363 217 D HA -0.076 4.564 4.640 0.000 0.000 0.226 217 D C 1.293 177.653 176.300 0.101 0.000 1.020 217 D CA 0.224 54.273 54.000 0.081 0.000 0.892 217 D CB -0.315 40.528 40.800 0.071 0.000 0.900 217 D HN 0.306 nan 8.370 nan 0.000 0.531 218 R N 0.128 120.661 120.500 0.056 0.000 2.300 218 R HA 0.164 4.504 4.340 0.000 0.000 0.199 218 R C 0.181 176.549 176.300 0.113 0.000 0.920 218 R CA -0.061 56.072 56.100 0.055 0.000 1.046 218 R CB 0.473 30.665 30.300 -0.180 0.000 0.984 218 R HN 0.111 nan 8.270 nan 0.000 0.493 219 V N 4.015 123.977 119.914 0.081 0.000 2.356 219 V HA 0.132 4.252 4.120 0.000 0.000 0.258 219 V C 0.328 176.494 176.094 0.120 0.000 1.065 219 V CA -0.231 62.127 62.300 0.097 0.000 0.935 219 V CB 0.952 32.854 31.823 0.131 0.000 1.061 219 V HN 0.014 nan 8.190 nan 0.000 0.484 220 I N 5.192 125.850 120.570 0.147 0.000 2.281 220 I HA 0.314 4.484 4.170 0.000 0.000 0.293 220 I C 1.100 177.266 176.117 0.081 0.000 1.085 220 I CA 0.259 61.634 61.300 0.124 0.000 1.257 220 I CB 0.588 38.682 38.000 0.155 0.000 1.430 220 I HN 0.585 nan 8.210 nan 0.000 0.489 221 G N 5.706 114.540 108.800 0.058 0.000 2.432 221 G HA2 0.456 4.416 3.960 0.000 0.000 0.257 221 G HA3 0.456 4.416 3.960 0.000 0.000 0.257 221 G C -0.442 174.494 174.900 0.060 0.000 1.238 221 G CA -0.217 44.904 45.100 0.035 0.000 0.838 221 G HN 0.360 nan 8.290 nan 0.000 0.547 222 V N 2.632 122.585 119.914 0.064 0.000 2.409 222 V HA 0.147 4.267 4.120 0.000 0.000 0.290 222 V C -0.280 175.879 176.094 0.109 0.000 1.017 222 V CA -0.933 61.437 62.300 0.117 0.000 0.841 222 V CB 1.352 33.244 31.823 0.116 0.000 1.003 222 V HN 0.877 nan 8.190 nan 0.000 0.426 223 D N 4.083 124.547 120.400 0.106 0.000 2.458 223 D HA 0.362 5.003 4.640 0.000 0.000 0.243 223 D C 0.730 177.104 176.300 0.124 0.000 1.146 223 D CA 0.696 54.751 54.000 0.092 0.000 0.877 223 D CB 1.656 42.492 40.800 0.060 0.000 1.176 223 D HN 0.684 nan 8.370 nan 0.000 0.461 224 A N 2.608 125.518 122.820 0.150 0.000 2.508 224 A HA 0.128 4.448 4.320 0.000 0.000 0.257 224 A C 1.650 179.368 177.584 0.223 0.000 1.226 224 A CA 0.394 52.535 52.037 0.173 0.000 0.947 224 A CB -0.145 18.991 19.000 0.228 0.000 1.079 224 A HN 0.510 nan 8.150 nan 0.000 0.531 225 S N -0.962 114.846 115.700 0.179 0.000 2.446 225 S HA 0.348 4.818 4.470 0.000 0.000 0.225 225 S C 1.424 176.101 174.600 0.128 0.000 1.016 225 S CA 1.278 59.577 58.200 0.164 0.000 0.943 225 S CB -0.092 63.141 63.200 0.054 0.000 0.786 225 S HN 1.997 nan 8.310 nan 0.000 0.508 226 A N 0.437 123.306 122.820 0.083 0.000 3.021 226 A HA -0.176 4.144 4.320 0.000 0.000 0.257 226 A C 0.497 178.095 177.584 0.023 0.000 1.277 226 A CA 1.340 53.406 52.037 0.049 0.000 1.012 226 A CB -2.358 16.680 19.000 0.063 0.000 1.147 226 A HN 0.608 nan 8.150 nan 0.000 0.861 227 K N -0.915 119.494 120.400 0.015 0.000 3.253 227 K HA 0.253 4.574 4.320 0.000 0.000 0.174 227 K C -1.934 174.660 176.600 -0.011 0.000 1.071 227 K CA -1.033 55.249 56.287 -0.009 0.000 0.836 227 K CB 1.524 34.007 32.500 -0.027 0.000 0.922 227 K HN 0.314 nan 8.250 nan 0.000 0.565 228 P HA -0.316 nan 4.420 nan 0.000 0.216 228 P C 1.290 178.582 177.300 -0.013 0.000 1.157 228 P CA 1.685 64.781 63.100 -0.008 0.000 0.880 228 P CB 0.366 32.058 31.700 -0.013 0.000 0.791 229 A N 0.221 123.030 122.820 -0.018 0.000 1.851 229 A HA -0.265 4.055 4.320 0.000 0.000 0.216 229 A C 2.491 180.062 177.584 -0.021 0.000 1.195 229 A CA 2.183 54.208 52.037 -0.019 0.000 0.622 229 A CB -1.634 17.354 19.000 -0.021 0.000 0.831 229 A HN 0.213 nan 8.150 nan 0.000 0.444 230 Q N -1.210 118.574 119.800 -0.027 0.000 2.061 230 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 230 Q C 2.310 178.290 176.000 -0.032 0.000 0.984 230 Q CA 2.068 57.850 55.803 -0.034 0.000 0.846 230 Q CB -0.434 28.275 28.738 -0.048 0.000 0.902 230 Q HN 0.711 nan 8.270 nan 0.000 0.421 231 T N 0.543 115.081 114.554 -0.028 0.000 2.708 231 T HA -0.191 4.159 4.350 0.000 0.000 0.266 231 T C 1.706 176.395 174.700 -0.018 0.000 1.037 231 T CA 1.355 63.441 62.100 -0.023 0.000 1.146 231 T CB -0.225 68.638 68.868 -0.010 0.000 0.865 231 T HN 0.272 nan 8.240 nan 0.000 0.435 232 R N 0.771 121.263 120.500 -0.012 0.000 2.091 232 R HA -0.127 4.213 4.340 0.000 0.000 0.238 232 R C 2.379 178.673 176.300 -0.010 0.000 1.136 232 R CA 1.334 57.429 56.100 -0.008 0.000 0.959 232 R CB -0.097 30.199 30.300 -0.006 0.000 0.856 232 R HN 0.211 nan 8.270 nan 0.000 0.437 233 E N 0.494 120.685 120.200 -0.015 0.000 2.106 233 E HA -0.220 4.130 4.350 0.000 0.000 0.192 233 E C 1.850 178.439 176.600 -0.018 0.000 0.984 233 E CA 1.249 57.640 56.400 -0.015 0.000 0.806 233 E CB -0.020 29.670 29.700 -0.018 0.000 0.750 233 E HN 0.337 nan 8.360 nan 0.000 0.458 234 Q N 0.293 120.079 119.800 -0.024 0.000 2.079 234 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 234 Q C 2.212 178.197 176.000 -0.024 0.000 0.974 234 Q CA 1.211 56.998 55.803 -0.028 0.000 0.840 234 Q CB -0.155 28.561 28.738 -0.037 0.000 0.898 234 Q HN 0.277 nan 8.270 nan 0.000 0.430 235 I N -0.452 120.105 120.570 -0.022 0.000 2.179 235 I HA -0.296 3.874 4.170 0.000 0.000 0.242 235 I C 2.063 178.174 176.117 -0.010 0.000 1.088 235 I CA 1.541 62.829 61.300 -0.020 0.000 1.357 235 I CB -0.508 37.482 38.000 -0.017 0.000 1.051 235 I HN 0.236 nan 8.210 nan 0.000 0.409 236 T N 0.371 114.921 114.554 -0.005 0.000 2.652 236 T HA -0.264 4.086 4.350 0.000 0.000 0.267 236 T C 1.990 176.689 174.700 -0.002 0.000 1.039 236 T CA 1.754 63.854 62.100 0.001 0.000 1.153 236 T CB -0.372 68.496 68.868 0.001 0.000 0.863 236 T HN 0.319 nan 8.240 nan 0.000 0.428 237 R N 0.729 121.225 120.500 -0.007 0.000 2.081 237 R HA -0.027 4.313 4.340 0.000 0.000 0.235 237 R C 2.418 178.713 176.300 -0.009 0.000 1.131 237 R CA 1.424 57.520 56.100 -0.008 0.000 0.960 237 R CB -0.459 29.834 30.300 -0.012 0.000 0.856 237 R HN 0.401 nan 8.270 nan 0.000 0.436 238 I N 0.850 121.413 120.570 -0.013 0.000 2.286 238 I HA -0.217 3.953 4.170 0.000 0.000 0.248 238 I C 2.615 178.725 176.117 -0.012 0.000 1.115 238 I CA 1.150 62.442 61.300 -0.014 0.000 1.392 238 I CB -0.489 37.501 38.000 -0.017 0.000 1.065 238 I HN 0.335 nan 8.210 nan 0.000 0.418 239 A N 1.204 124.020 122.820 -0.006 0.000 1.883 239 A HA -0.222 4.099 4.320 0.000 0.000 0.217 239 A C 2.415 180.001 177.584 0.003 0.000 1.186 239 A CA 1.636 53.675 52.037 0.002 0.000 0.624 239 A CB -0.608 18.400 19.000 0.013 0.000 0.822 239 A HN 0.314 nan 8.150 nan 0.000 0.444 240 R N -0.970 119.532 120.500 0.004 0.000 2.081 240 R HA -0.148 4.192 4.340 0.000 0.000 0.235 240 R C 2.565 178.867 176.300 0.003 0.000 1.131 240 R CA 1.383 57.487 56.100 0.006 0.000 0.960 240 R CB -0.322 29.982 30.300 0.006 0.000 0.856 240 R HN 0.686 nan 8.270 nan 0.000 0.436 241 Q N 0.579 120.377 119.800 -0.004 0.000 2.079 241 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 241 Q C 1.587 177.578 176.000 -0.016 0.000 0.974 241 Q CA 2.027 57.825 55.803 -0.008 0.000 0.840 241 Q CB -0.065 28.664 28.738 -0.015 0.000 0.898 241 Q HN 0.249 nan 8.270 nan 0.000 0.430 242 T N 1.278 115.816 114.554 -0.026 0.000 2.777 242 T HA -0.020 4.330 4.350 0.000 0.000 0.266 242 T C 1.864 176.550 174.700 -0.024 0.000 1.040 242 T CA 1.405 63.475 62.100 -0.050 0.000 1.141 242 T CB -0.405 68.427 68.868 -0.060 0.000 0.868 242 T HN 0.468 nan 8.240 nan 0.000 0.444 243 A N 1.508 124.326 122.820 -0.003 0.000 1.892 243 A HA -0.226 4.094 4.320 0.000 0.000 0.218 243 A C 2.186 179.787 177.584 0.028 0.000 1.188 243 A CA 2.190 54.236 52.037 0.015 0.000 0.631 243 A CB -0.683 18.329 19.000 0.019 0.000 0.822 243 A HN 0.625 nan 8.150 nan 0.000 0.447 244 E N -0.618 119.598 120.200 0.027 0.000 2.106 244 E HA -0.227 4.123 4.350 0.000 0.000 0.192 244 E C 1.996 178.636 176.600 0.066 0.000 0.984 244 E CA 1.427 57.850 56.400 0.039 0.000 0.806 244 E CB -0.058 29.660 29.700 0.030 0.000 0.750 244 E HN 0.474 nan 8.360 nan 0.000 0.458 245 K N 0.381 120.816 120.400 0.058 0.000 2.097 245 K HA -0.115 4.205 4.320 0.000 0.000 0.206 245 K C 1.781 178.532 176.600 0.251 0.000 1.049 245 K CA 1.602 57.956 56.287 0.112 0.000 0.933 245 K CB -0.080 32.395 32.500 -0.043 0.000 0.717 245 K HN 0.204 nan 8.250 nan 0.000 0.442 246 V N -2.988 117.024 119.914 0.162 0.000 3.596 246 V HA 0.401 4.521 4.120 0.000 0.000 0.289 246 V C 0.887 177.059 176.094 0.131 0.000 1.336 246 V CA 0.220 62.655 62.300 0.226 0.000 1.137 246 V CB -0.512 31.391 31.823 0.133 0.000 0.966 246 V HN 0.346 nan 8.190 nan 0.000 0.428 247 G N 0.969 109.828 108.800 0.098 0.000 2.198 247 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 247 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 247 G C -0.062 174.865 174.900 0.045 0.000 1.042 247 G CA 0.347 45.484 45.100 0.061 0.000 0.791 247 G HN 0.658 nan 8.290 nan 0.000 0.502 248 L N 0.929 122.178 121.223 0.044 0.000 2.565 248 L HA 0.227 4.567 4.340 0.000 0.000 0.275 248 L C 0.818 177.707 176.870 0.031 0.000 1.137 248 L CA 0.529 55.390 54.840 0.035 0.000 0.915 248 L CB -0.163 41.915 42.059 0.032 0.000 1.232 248 L HN 0.388 nan 8.230 nan 0.000 0.473 249 E N 6.321 126.538 120.200 0.028 0.000 2.975 249 E HA 0.068 4.418 4.350 0.000 0.000 0.301 249 E C -0.075 176.540 176.600 0.025 0.000 1.554 249 E CA -0.012 56.403 56.400 0.025 0.000 1.716 249 E CB 0.128 29.841 29.700 0.022 0.000 1.365 249 E HN 0.415 nan 8.360 nan 0.000 0.469 250 R N 0.872 121.388 120.500 0.027 0.000 2.663 250 R HA 0.140 4.480 4.340 0.000 0.000 0.267 250 R C -1.528 174.788 176.300 0.027 0.000 1.038 250 R CA -0.705 55.412 56.100 0.027 0.000 0.886 250 R CB 1.544 31.863 30.300 0.031 0.000 1.249 250 R HN 0.033 nan 8.270 nan 0.000 0.463 251 D N 2.548 122.964 120.400 0.025 0.000 2.313 251 D HA 0.262 4.902 4.640 0.000 0.000 0.247 251 D C 0.095 176.412 176.300 0.027 0.000 1.094 251 D CA -0.048 53.966 54.000 0.024 0.000 0.925 251 D CB 1.098 41.910 40.800 0.020 0.000 1.188 251 D HN 0.267 nan 8.370 nan 0.000 0.430 252 I N 2.871 123.457 120.570 0.026 0.000 2.304 252 I HA 0.123 4.293 4.170 0.000 0.000 0.291 252 I C 0.652 176.784 176.117 0.025 0.000 1.018 252 I CA -0.411 60.907 61.300 0.029 0.000 1.260 252 I CB 0.616 38.632 38.000 0.027 0.000 1.390 252 I HN 0.144 nan 8.210 nan 0.000 0.475 253 M N 5.458 125.075 119.600 0.028 0.000 2.227 253 M HA 0.280 4.760 4.480 0.000 0.000 0.316 253 M C 1.514 177.828 176.300 0.023 0.000 1.144 253 M CA -0.295 55.020 55.300 0.024 0.000 1.121 253 M CB 0.554 33.170 32.600 0.026 0.000 1.440 253 M HN 0.511 nan 8.290 nan 0.000 0.473 254 R N 1.414 121.926 120.500 0.019 0.000 2.096 254 R HA -0.081 4.259 4.340 0.000 0.000 0.235 254 R C 1.523 177.836 176.300 0.021 0.000 1.127 254 R CA 1.917 58.027 56.100 0.016 0.000 0.968 254 R CB -0.433 29.874 30.300 0.012 0.000 0.861 254 R HN 0.806 nan 8.270 nan 0.000 0.440 255 A N 0.965 123.800 122.820 0.024 0.000 2.125 255 A HA -0.119 4.201 4.320 0.000 0.000 0.219 255 A C 1.397 179.004 177.584 0.038 0.000 1.156 255 A CA 1.512 53.566 52.037 0.029 0.000 0.671 255 A CB -0.222 18.795 19.000 0.028 0.000 0.794 255 A HN 0.349 nan 8.150 nan 0.000 0.459 256 D N -0.706 119.718 120.400 0.041 0.000 2.289 256 D HA 0.052 4.692 4.640 0.000 0.000 0.207 256 D C 0.115 176.449 176.300 0.055 0.000 0.966 256 D CA 0.618 54.649 54.000 0.053 0.000 0.868 256 D CB 0.158 40.991 40.800 0.054 0.000 0.943 256 D HN 0.171 nan 8.370 nan 0.000 0.514 257 V N 2.274 122.214 119.914 0.042 0.000 2.304 257 V HA 0.170 4.290 4.120 0.000 0.000 0.269 257 V C 0.094 176.208 176.094 0.034 0.000 1.036 257 V CA -0.535 61.787 62.300 0.037 0.000 0.840 257 V CB 1.642 33.480 31.823 0.025 0.000 1.036 257 V HN -0.233 nan 8.190 nan 0.000 0.466 258 V N 6.710 126.650 119.914 0.043 0.000 2.394 258 V HA 0.527 4.647 4.120 0.000 0.000 0.282 258 V C -0.333 175.783 176.094 0.037 0.000 1.031 258 V CA -0.530 61.795 62.300 0.041 0.000 0.881 258 V CB 1.608 33.466 31.823 0.058 0.000 0.982 258 V HN 0.631 nan 8.190 nan 0.000 0.451 259 L N 4.565 125.805 121.223 0.028 0.000 2.504 259 L HA 0.541 4.881 4.340 0.000 0.000 0.265 259 L C -0.565 176.321 176.870 0.027 0.000 0.975 259 L CA -0.010 54.847 54.840 0.029 0.000 0.864 259 L CB 1.588 43.658 42.059 0.018 0.000 1.212 259 L HN 0.654 nan 8.230 nan 0.000 0.416 260 D N 2.759 123.190 120.400 0.051 0.000 2.345 260 D HA 0.163 4.803 4.640 0.000 0.000 0.247 260 D C 0.129 176.445 176.300 0.028 0.000 1.108 260 D CA 0.158 54.188 54.000 0.050 0.000 0.894 260 D CB 1.327 42.216 40.800 0.149 0.000 1.203 260 D HN 0.738 nan 8.370 nan 0.000 0.430 261 E N 1.843 122.007 120.200 -0.060 0.000 2.562 261 E HA 0.104 4.454 4.350 0.000 0.000 0.214 261 E C 1.228 177.695 176.600 -0.221 0.000 0.979 261 E CA -0.184 56.163 56.400 -0.088 0.000 1.002 261 E CB 0.667 30.322 29.700 -0.074 0.000 1.048 261 E HN 0.309 nan 8.360 nan 0.000 0.488 262 R N 0.123 120.341 120.500 -0.471 0.000 2.280 262 R HA 0.034 4.374 4.340 0.000 0.000 0.207 262 R C 0.520 176.184 176.300 -1.060 0.000 1.043 262 R CA 0.872 56.458 56.100 -0.857 0.000 1.006 262 R CB 0.011 29.564 30.300 -1.245 0.000 0.885 262 R HN 0.120 nan 8.270 nan 0.000 0.467 263 F N -1.485 118.409 119.950 -0.093 0.000 2.688 263 F HA 0.377 4.904 4.527 0.000 0.000 0.310 263 F C 1.695 177.494 175.800 -0.001 0.000 1.098 263 F CA -0.436 57.506 58.000 -0.097 0.000 1.228 263 F CB 0.286 39.165 39.000 -0.202 0.000 1.042 263 F HN -0.099 nan 8.300 nan 0.000 0.557 264 A N 0.601 123.466 122.820 0.076 0.000 2.066 264 A HA 0.270 4.590 4.320 0.000 0.000 0.218 264 A C 1.838 179.449 177.584 0.045 0.000 1.157 264 A CA 0.743 52.823 52.037 0.072 0.000 0.670 264 A CB -1.080 17.950 19.000 0.049 0.000 0.804 264 A HN 0.280 nan 8.150 nan 0.000 0.453 265 G N -0.283 108.534 108.800 0.028 0.000 2.614 265 G HA2 0.334 4.294 3.960 0.000 0.000 0.239 265 G HA3 0.334 4.294 3.960 0.000 0.000 0.239 265 G C -1.129 173.780 174.900 0.015 0.000 1.240 265 G CA -0.240 44.870 45.100 0.017 0.000 0.842 265 G HN 0.211 nan 8.290 nan 0.000 0.584 266 P HA 0.108 nan 4.420 nan 0.000 0.239 266 P C 0.142 177.450 177.300 0.013 0.000 1.188 266 P CA 0.734 63.837 63.100 0.005 0.000 0.794 266 P CB 0.822 32.525 31.700 0.005 0.000 0.937 267 E N -2.082 118.125 120.200 0.013 0.000 2.423 267 E HA 0.200 4.550 4.350 0.000 0.000 0.280 267 E C -1.331 175.291 176.600 0.037 0.000 1.030 267 E CA -1.019 55.407 56.400 0.043 0.000 0.812 267 E CB 0.954 30.685 29.700 0.052 0.000 1.313 267 E HN -0.148 nan 8.360 nan 0.000 0.456 268 Y N 0.821 121.121 120.300 -0.000 0.000 2.811 268 Y HA 0.199 4.749 4.550 0.000 0.000 0.334 268 Y C 1.250 177.146 175.900 -0.006 0.000 1.247 268 Y CA 2.044 60.138 58.100 -0.010 0.000 1.526 268 Y CB 0.347 38.818 38.460 0.018 0.000 1.284 268 Y HN 0.742 nan 8.280 nan 0.000 0.586 269 G N 4.372 112.565 108.800 -1.013 0.000 2.205 269 G HA2 -0.259 3.701 3.960 0.000 0.000 0.261 269 G HA3 -0.259 3.701 3.960 0.000 0.000 0.261 269 G C -0.402 174.284 174.900 -0.356 0.000 0.980 269 G CA 0.239 44.903 45.100 -0.726 0.000 0.632 269 G HN 0.712 nan 8.290 nan 0.000 0.533 270 L N 2.373 123.443 121.223 -0.254 0.000 2.333 270 L HA 0.513 4.853 4.340 0.000 0.000 0.280 270 L C -1.956 174.815 176.870 -0.164 0.000 1.004 270 L CA -2.323 52.418 54.840 -0.166 0.000 0.820 270 L CB 2.395 44.417 42.059 -0.061 0.000 1.247 270 L HN -0.046 nan 8.230 nan 0.000 0.416 271 P HA 0.194 nan 4.420 nan 0.000 0.279 271 P C -1.552 175.699 177.300 -0.082 0.000 1.252 271 P CA -0.557 62.454 63.100 -0.149 0.000 0.811 271 P CB 1.181 32.758 31.700 -0.205 0.000 1.035 272 N N 0.547 119.219 118.700 -0.047 0.000 2.525 272 N HA 0.158 4.898 4.740 0.000 0.000 0.288 272 N C 0.577 176.047 175.510 -0.068 0.000 1.242 272 N CA -0.602 52.431 53.050 -0.028 0.000 0.905 272 N CB 1.054 39.559 38.487 0.029 0.000 1.258 272 N HN 0.247 nan 8.380 nan 0.000 0.551 273 E N 0.375 120.538 120.200 -0.061 0.000 2.160 273 E HA -0.122 4.228 4.350 0.000 0.000 0.195 273 E C 1.770 178.281 176.600 -0.148 0.000 0.991 273 E CA 1.339 57.686 56.400 -0.088 0.000 0.810 273 E CB -0.761 28.905 29.700 -0.057 0.000 0.742 273 E HN 0.868 nan 8.360 nan 0.000 0.466 274 G N 0.606 109.289 108.800 -0.196 0.000 2.402 274 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 274 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 274 G C 1.685 176.128 174.900 -0.762 0.000 1.162 274 G CA 1.373 46.141 45.100 -0.553 0.000 0.777 274 G HN 0.242 nan 8.290 nan 0.000 0.539 275 T N 1.892 116.201 114.554 -0.410 0.000 2.635 275 T HA -0.132 4.218 4.350 0.000 0.000 0.267 275 T C 2.406 177.018 174.700 -0.145 0.000 1.040 275 T CA 1.264 63.251 62.100 -0.189 0.000 1.156 275 T CB -0.352 68.480 68.868 -0.061 0.000 0.863 275 T HN 0.165 nan 8.240 nan 0.000 0.430 276 L N 0.628 121.779 121.223 -0.119 0.000 2.079 276 L HA -0.118 4.222 4.340 0.000 0.000 0.210 276 L C 2.814 179.663 176.870 -0.035 0.000 1.081 276 L CA 1.569 56.385 54.840 -0.040 0.000 0.752 276 L CB -0.601 41.388 42.059 -0.116 0.000 0.896 276 L HN 0.379 nan 8.230 nan 0.000 0.433 277 E N 0.387 120.520 120.200 -0.111 0.000 2.107 277 E HA -0.184 4.166 4.350 0.000 0.000 0.191 277 E C 2.252 178.786 176.600 -0.109 0.000 0.982 277 E CA 0.967 57.309 56.400 -0.098 0.000 0.809 277 E CB 0.080 29.712 29.700 -0.113 0.000 0.756 277 E HN 0.440 nan 8.360 nan 0.000 0.459 278 A N 1.199 123.926 122.820 -0.156 0.000 1.877 278 A HA -0.154 4.166 4.320 0.000 0.000 0.216 278 A C 2.141 179.661 177.584 -0.107 0.000 1.186 278 A CA 1.163 53.124 52.037 -0.126 0.000 0.620 278 A CB -0.604 18.332 19.000 -0.108 0.000 0.822 278 A HN 0.308 nan 8.150 nan 0.000 0.443 279 I N -0.816 119.710 120.570 -0.074 0.000 2.163 279 I HA -0.313 3.857 4.170 0.000 0.000 0.243 279 I C 2.839 178.912 176.117 -0.073 0.000 1.085 279 I CA 1.660 62.921 61.300 -0.065 0.000 1.347 279 I CB -0.367 37.632 38.000 -0.002 0.000 1.044 279 I HN 0.319 nan 8.210 nan 0.000 0.408 280 R N 0.369 120.848 120.500 -0.034 0.000 2.066 280 R HA -0.136 4.204 4.340 0.000 0.000 0.232 280 R C 2.394 178.642 176.300 -0.087 0.000 1.131 280 R CA 1.179 57.255 56.100 -0.041 0.000 0.955 280 R CB -0.457 29.842 30.300 -0.001 0.000 0.851 280 R HN 0.367 nan 8.270 nan 0.000 0.432 281 L N 0.369 121.524 121.223 -0.114 0.000 1.989 281 L HA -0.270 4.070 4.340 0.000 0.000 0.211 281 L C 2.590 179.352 176.870 -0.179 0.000 1.071 281 L CA 1.614 56.349 54.840 -0.175 0.000 0.749 281 L CB -0.393 41.548 42.059 -0.196 0.000 0.890 281 L HN 0.419 nan 8.230 nan 0.000 0.431 282 C N -0.188 119.016 119.300 -0.160 0.000 2.429 282 C HA -0.092 4.368 4.460 0.000 0.000 0.277 282 C C 3.034 177.951 174.990 -0.122 0.000 1.262 282 C CA 0.816 59.738 59.018 -0.160 0.000 1.733 282 C CB -0.935 26.688 27.740 -0.195 0.000 2.010 282 C HN 0.655 nan 8.230 nan 0.000 0.483 283 A N 0.501 123.256 122.820 -0.108 0.000 1.902 283 A HA -0.120 4.200 4.320 0.000 0.000 0.217 283 A C 2.291 179.830 177.584 -0.074 0.000 1.181 283 A CA 1.457 53.443 52.037 -0.085 0.000 0.623 283 A CB -0.589 18.355 19.000 -0.094 0.000 0.818 283 A HN 0.748 nan 8.150 nan 0.000 0.443 284 R N -0.646 119.804 120.500 -0.084 0.000 2.276 284 R HA -0.023 4.317 4.340 0.000 0.000 0.203 284 R C 1.917 178.174 176.300 -0.073 0.000 1.017 284 R CA 1.440 57.497 56.100 -0.072 0.000 1.010 284 R CB -0.204 30.053 30.300 -0.071 0.000 0.900 284 R HN 0.755 nan 8.270 nan 0.000 0.469 285 T N -2.537 111.961 114.554 -0.094 0.000 3.034 285 T HA 0.133 4.484 4.350 0.000 0.000 0.248 285 T C 1.404 176.072 174.700 -0.053 0.000 1.040 285 T CA 0.126 62.178 62.100 -0.079 0.000 1.107 285 T CB 0.415 69.211 68.868 -0.120 0.000 0.932 285 T HN 0.002 nan 8.240 nan 0.000 0.474 286 E N 0.709 120.875 120.200 -0.057 0.000 2.572 286 E HA 0.291 4.641 4.350 0.000 0.000 0.220 286 E C 1.391 177.979 176.600 -0.020 0.000 0.945 286 E CA 0.470 56.849 56.400 -0.035 0.000 1.070 286 E CB 0.851 30.526 29.700 -0.041 0.000 1.090 286 E HN 0.612 nan 8.360 nan 0.000 0.506 287 G N 2.516 111.299 108.800 -0.028 0.000 2.153 287 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 287 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 287 G C 0.209 175.106 174.900 -0.005 0.000 0.994 287 G CA 0.861 45.950 45.100 -0.018 0.000 0.698 287 G HN 0.273 nan 8.290 nan 0.000 0.521 288 M N 0.875 120.472 119.600 -0.005 0.000 2.101 288 M HA 0.663 5.143 4.480 0.000 0.000 0.340 288 M C 0.139 176.450 176.300 0.019 0.000 1.057 288 M CA -0.737 54.585 55.300 0.038 0.000 0.984 288 M CB 0.596 33.235 32.600 0.065 0.000 1.560 288 M HN 0.109 nan 8.290 nan 0.000 0.435 289 L N 4.219 125.472 121.223 0.049 0.000 2.375 289 L HA 0.625 4.965 4.340 0.000 0.000 0.271 289 L C 0.338 177.251 176.870 0.073 0.000 1.107 289 L CA -0.375 54.468 54.840 0.005 0.000 0.806 289 L CB 1.581 43.618 42.059 -0.037 0.000 1.146 289 L HN 0.746 nan 8.230 nan 0.000 0.447 290 T N -2.621 111.913 114.554 -0.034 0.000 2.865 290 T HA 0.482 4.833 4.350 0.000 0.000 0.294 290 T C -1.149 173.525 174.700 -0.044 0.000 1.119 290 T CA -1.037 61.039 62.100 -0.041 0.000 1.007 290 T CB 2.229 71.019 68.868 -0.131 0.000 1.225 290 T HN 0.631 nan 8.240 nan 0.000 0.515 291 D N -0.259 120.139 120.400 -0.004 0.000 2.340 291 D HA 0.387 5.027 4.640 0.000 0.000 0.243 291 D C -2.282 173.962 176.300 -0.092 0.000 0.988 291 D CA -2.115 51.862 54.000 -0.039 0.000 0.959 291 D CB 1.761 42.579 40.800 0.030 0.000 1.226 291 D HN 0.202 nan 8.370 nan 0.000 0.509 292 P HA -0.032 nan 4.420 nan 0.000 0.226 292 P C 1.311 178.371 177.300 -0.399 0.000 1.153 292 P CA 0.462 63.355 63.100 -0.344 0.000 0.777 292 P CB 0.395 31.657 31.700 -0.731 0.000 0.794 293 V N -2.658 117.016 119.914 -0.401 0.000 2.436 293 V HA -0.074 4.046 4.120 0.000 0.000 0.240 293 V C 1.674 177.472 176.094 -0.493 0.000 1.040 293 V CA 1.589 63.559 62.300 -0.551 0.000 1.052 293 V CB -0.826 30.545 31.823 -0.755 0.000 0.707 293 V HN -0.018 nan 8.190 nan 0.000 0.469 294 Y N -0.024 120.268 120.300 -0.013 0.000 2.543 294 Y HA 0.223 4.773 4.550 0.000 0.000 0.249 294 Y C 2.557 178.478 175.900 0.034 0.000 1.081 294 Y CA 0.159 58.282 58.100 0.037 0.000 1.336 294 Y CB -0.612 37.886 38.460 0.064 0.000 1.208 294 Y HN -0.024 nan 8.280 nan 0.000 0.502 295 E N 0.422 120.761 120.200 0.231 0.000 2.153 295 E HA -0.113 4.237 4.350 0.000 0.000 0.194 295 E C 2.337 178.997 176.600 0.099 0.000 0.988 295 E CA 1.133 57.619 56.400 0.144 0.000 0.811 295 E CB -0.886 28.841 29.700 0.045 0.000 0.746 295 E HN 0.598 nan 8.360 nan 0.000 0.466 296 G N 1.367 110.191 108.800 0.040 0.000 2.448 296 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 296 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 296 G C 1.608 176.539 174.900 0.053 0.000 1.127 296 G CA 0.596 45.698 45.100 0.004 0.000 0.766 296 G HN 0.243 nan 8.290 nan 0.000 0.552 297 K N 0.737 121.186 120.400 0.083 0.000 2.116 297 K HA -0.028 4.292 4.320 0.000 0.000 0.203 297 K C 2.871 179.532 176.600 0.101 0.000 1.052 297 K CA 1.281 57.649 56.287 0.135 0.000 0.952 297 K CB -0.013 32.561 32.500 0.123 0.000 0.729 297 K HN 0.441 nan 8.250 nan 0.000 0.446 298 S N 0.406 116.177 115.700 0.119 0.000 2.489 298 S HA -0.077 4.393 4.470 0.000 0.000 0.228 298 S C 1.885 176.587 174.600 0.170 0.000 0.995 298 S CA 0.505 58.783 58.200 0.130 0.000 0.934 298 S CB 0.014 63.308 63.200 0.158 0.000 0.771 298 S HN 0.114 nan 8.310 nan 0.000 0.522 299 M N 2.153 121.808 119.600 0.092 0.000 2.193 299 M HA 0.087 4.567 4.480 0.000 0.000 0.265 299 M C 1.916 178.148 176.300 -0.113 0.000 1.071 299 M CA 1.618 56.829 55.300 -0.149 0.000 1.140 299 M CB -1.158 31.293 32.600 -0.248 0.000 1.369 299 M HN 0.569 nan 8.290 nan 0.000 0.423 300 H N -0.947 118.005 119.070 -0.197 0.000 2.353 300 H HA -0.075 4.481 4.556 0.000 0.000 0.300 300 H C 1.750 176.733 175.328 -0.574 0.000 1.090 300 H CA 1.264 57.166 56.048 -0.243 0.000 1.327 300 H CB -0.142 29.551 29.762 -0.114 0.000 1.383 300 H HN 0.502 nan 8.280 nan 0.000 0.508 301 G N 0.990 109.251 108.800 -0.898 0.000 2.453 301 G HA2 -0.327 3.633 3.960 0.000 0.000 0.215 301 G HA3 -0.327 3.633 3.960 0.000 0.000 0.215 301 G C 1.832 176.322 174.900 -0.683 0.000 1.201 301 G CA 0.793 44.908 45.100 -1.641 0.000 0.784 301 G HN 0.460 nan 8.290 nan 0.000 0.545 302 M N 0.003 119.453 119.600 -0.250 0.000 2.082 302 M HA -0.060 4.420 4.480 0.000 0.000 0.258 302 M C 2.510 178.809 176.300 -0.002 0.000 1.069 302 M CA 1.558 56.859 55.300 0.003 0.000 1.102 302 M CB -0.259 32.387 32.600 0.076 0.000 1.336 302 M HN 0.270 nan 8.290 nan 0.000 0.404 303 I N -0.028 120.491 120.570 -0.084 0.000 2.179 303 I HA -0.282 3.888 4.170 0.000 0.000 0.242 303 I C 2.350 178.463 176.117 -0.006 0.000 1.088 303 I CA 1.493 62.774 61.300 -0.032 0.000 1.357 303 I CB -0.431 37.552 38.000 -0.029 0.000 1.051 303 I HN 0.348 nan 8.210 nan 0.000 0.409 304 E N 0.845 121.003 120.200 -0.069 0.000 2.110 304 E HA -0.207 4.143 4.350 0.000 0.000 0.193 304 E C 2.193 178.793 176.600 0.000 0.000 0.988 304 E CA 1.506 57.904 56.400 -0.004 0.000 0.804 304 E CB -0.127 29.580 29.700 0.012 0.000 0.745 304 E HN 0.330 nan 8.360 nan 0.000 0.458 305 M N -0.915 118.648 119.600 -0.061 0.000 2.117 305 M HA -0.167 4.313 4.480 0.000 0.000 0.262 305 M C 2.114 178.392 176.300 -0.036 0.000 1.065 305 M CA 1.127 56.353 55.300 -0.122 0.000 1.114 305 M CB -0.139 32.274 32.600 -0.312 0.000 1.361 305 M HN 0.029 nan 8.290 nan 0.000 0.408 306 V N 0.091 120.095 119.914 0.149 0.000 2.295 306 V HA -0.274 3.846 4.120 0.000 0.000 0.246 306 V C 2.362 178.506 176.094 0.084 0.000 1.049 306 V CA 2.024 64.444 62.300 0.201 0.000 1.024 306 V CB -0.851 31.065 31.823 0.156 0.000 0.648 306 V HN 0.476 nan 8.190 nan 0.000 0.447 307 R N 0.709 121.243 120.500 0.057 0.000 2.105 307 R HA -0.153 4.187 4.340 0.000 0.000 0.239 307 R C 1.631 177.948 176.300 0.028 0.000 1.135 307 R CA 1.788 57.914 56.100 0.043 0.000 0.967 307 R CB -0.197 30.133 30.300 0.051 0.000 0.861 307 R HN 0.533 nan 8.270 nan 0.000 0.442 308 N N 0.005 118.715 118.700 0.016 0.000 2.383 308 N HA 0.041 4.781 4.740 0.000 0.000 0.192 308 N C 0.343 175.842 175.510 -0.018 0.000 1.141 308 N CA 0.978 54.027 53.050 -0.001 0.000 0.851 308 N CB 0.788 39.270 38.487 -0.008 0.000 0.976 308 N HN 0.444 nan 8.380 nan 0.000 0.465 309 G N 1.367 110.164 108.800 -0.005 0.000 2.305 309 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 309 G HA3 -0.313 3.647 3.960 0.000 0.000 0.287 309 G C 0.638 175.510 174.900 -0.047 0.000 1.036 309 G CA 0.368 45.467 45.100 -0.002 0.000 0.887 309 G HN 0.439 nan 8.290 nan 0.000 0.505 310 E N -1.502 118.618 120.200 -0.134 0.000 2.442 310 E HA 0.185 4.535 4.350 0.000 0.000 0.195 310 E C 0.258 176.636 176.600 -0.371 0.000 1.030 310 E CA 0.019 56.258 56.400 -0.270 0.000 0.869 310 E CB 0.219 29.684 29.700 -0.391 0.000 0.857 310 E HN 0.528 nan 8.360 nan 0.000 0.505 311 F N 1.116 120.993 119.950 -0.122 0.000 2.421 311 F HA 0.305 4.832 4.527 0.000 0.000 0.337 311 F C -2.008 173.758 175.800 -0.057 0.000 1.105 311 F CA -3.133 54.769 58.000 -0.164 0.000 1.049 311 F CB 0.695 39.593 39.000 -0.170 0.000 1.139 311 F HN -0.249 nan 8.300 nan 0.000 0.479 312 P HA 0.007 nan 4.420 nan 0.000 0.268 312 P C -0.473 176.900 177.300 0.123 0.000 1.204 312 P CA -0.238 62.954 63.100 0.154 0.000 0.768 312 P CB 0.463 32.281 31.700 0.197 0.000 0.842 313 E N 1.748 121.988 120.200 0.067 0.000 2.452 313 E HA 0.162 4.513 4.350 0.000 0.000 0.261 313 E C 1.087 177.693 176.600 0.010 0.000 0.987 313 E CA 0.985 57.397 56.400 0.020 0.000 0.926 313 E CB -0.314 29.395 29.700 0.015 0.000 0.934 313 E HN 0.754 nan 8.360 nan 0.000 0.452 314 G N 2.942 111.697 108.800 -0.075 0.000 2.175 314 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 314 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 314 G C 0.192 175.100 174.900 0.013 0.000 0.982 314 G CA 0.195 45.271 45.100 -0.041 0.000 0.641 314 G HN 0.547 nan 8.290 nan 0.000 0.527 315 S N 0.686 116.395 115.700 0.016 0.000 2.562 315 S HA 0.488 4.959 4.470 0.000 0.000 0.281 315 S C 0.680 175.352 174.600 0.121 0.000 1.333 315 S CA -0.151 58.123 58.200 0.123 0.000 1.052 315 S CB 0.799 64.134 63.200 0.226 0.000 0.884 315 S HN 0.428 nan 8.310 nan 0.000 0.506 316 R N 2.051 122.698 120.500 0.245 0.000 2.215 316 R HA 0.385 4.725 4.340 0.000 0.000 0.336 316 R C -1.272 175.258 176.300 0.383 0.000 0.996 316 R CA -0.388 55.967 56.100 0.425 0.000 0.847 316 R CB 0.995 31.515 30.300 0.367 0.000 1.127 316 R HN 0.325 nan 8.270 nan 0.000 0.465 317 V N 5.348 125.438 119.914 0.293 0.000 2.370 317 V HA 0.197 4.317 4.120 0.000 0.000 0.283 317 V C -0.271 175.973 176.094 0.249 0.000 1.023 317 V CA -0.811 61.563 62.300 0.124 0.000 0.857 317 V CB 1.512 33.135 31.823 -0.334 0.000 0.985 317 V HN 0.500 nan 8.190 nan 0.000 0.443 318 L N 6.744 128.049 121.223 0.136 0.000 2.270 318 L HA 0.412 4.752 4.340 0.000 0.000 0.286 318 L C -0.587 176.354 176.870 0.118 0.000 1.059 318 L CA -0.225 54.603 54.840 -0.021 0.000 0.839 318 L CB 0.211 42.023 42.059 -0.410 0.000 1.221 318 L HN 0.643 nan 8.230 nan 0.000 0.431 319 Y N 4.722 125.059 120.300 0.062 0.000 2.436 319 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 319 Y C 0.287 176.257 175.900 0.116 0.000 1.049 319 Y CA -0.415 57.727 58.100 0.070 0.000 1.294 319 Y CB 0.764 39.250 38.460 0.044 0.000 1.179 319 Y HN 0.723 nan 8.280 nan 0.000 0.520 320 A N 6.717 129.305 122.820 -0.387 0.000 2.316 320 A HA 0.161 4.481 4.320 0.000 0.000 0.311 320 A C -0.838 176.488 177.584 -0.429 0.000 1.339 320 A CA -0.499 51.422 52.037 -0.195 0.000 0.960 320 A CB -0.715 18.207 19.000 -0.129 0.000 1.152 320 A HN 0.974 nan 8.150 nan 0.000 0.547 321 H N 3.597 122.560 119.070 -0.178 0.000 3.004 321 H HA 0.328 4.884 4.556 0.000 0.000 0.267 321 H C 0.439 175.772 175.328 0.009 0.000 1.165 321 H CA -0.609 55.431 56.048 -0.014 0.000 1.450 321 H CB 0.374 30.281 29.762 0.241 0.000 1.488 321 H HN 0.670 nan 8.280 nan 0.000 0.478 322 L N 4.476 125.827 121.223 0.213 0.000 2.554 322 L HA 0.202 4.542 4.340 0.000 0.000 0.226 322 L C 1.486 178.435 176.870 0.132 0.000 1.137 322 L CA 0.587 55.495 54.840 0.112 0.000 0.863 322 L CB -0.269 41.756 42.059 -0.057 0.000 0.985 322 L HN 0.986 nan 8.230 nan 0.000 0.451 323 G N -0.897 108.058 108.800 0.257 0.000 2.358 323 G HA2 0.133 4.093 3.960 0.000 0.000 0.198 323 G HA3 0.133 4.093 3.960 0.000 0.000 0.198 323 G C 0.503 175.523 174.900 0.200 0.000 1.220 323 G CA -0.464 44.703 45.100 0.112 0.000 1.187 323 G HN 0.394 nan 8.290 nan 0.000 0.544 324 G N -1.992 106.885 108.800 0.129 0.000 2.205 324 G HA2 -0.135 3.825 3.960 0.000 0.000 0.261 324 G HA3 -0.135 3.825 3.960 0.000 0.000 0.261 324 G C 1.604 176.582 174.900 0.129 0.000 0.980 324 G CA 1.598 46.800 45.100 0.170 0.000 0.632 324 G HN 1.872 nan 8.290 nan 0.000 0.533 325 V N 1.504 121.462 119.914 0.073 0.000 2.380 325 V HA -0.155 3.965 4.120 0.000 0.000 0.251 325 V C 0.742 176.808 176.094 -0.047 0.000 1.063 325 V CA 2.640 64.939 62.300 -0.001 0.000 1.055 325 V CB -1.172 30.614 31.823 -0.062 0.000 0.657 325 V HN 0.418 nan 8.190 nan 0.000 0.455 326 P HA -0.151 nan 4.420 nan 0.000 0.222 326 P C 1.413 178.751 177.300 0.062 0.000 1.142 326 P CA 1.650 64.721 63.100 -0.049 0.000 0.788 326 P CB -0.123 31.572 31.700 -0.007 0.000 0.767 327 A N -1.066 121.825 122.820 0.118 0.000 2.168 327 A HA -0.076 4.244 4.320 0.000 0.000 0.215 327 A C 1.980 179.750 177.584 0.309 0.000 1.152 327 A CA 0.720 52.889 52.037 0.219 0.000 0.716 327 A CB -1.406 17.749 19.000 0.257 0.000 0.794 327 A HN 0.159 nan 8.150 nan 0.000 0.465 328 L N -0.101 121.229 121.223 0.179 0.000 2.187 328 L HA -0.213 4.127 4.340 0.000 0.000 0.213 328 L C 2.032 179.069 176.870 0.279 0.000 1.100 328 L CA 0.947 55.903 54.840 0.193 0.000 0.765 328 L CB -0.529 41.508 42.059 -0.037 0.000 0.904 328 L HN 0.450 nan 8.230 nan 0.000 0.437 329 N N 0.205 119.023 118.700 0.197 0.000 2.364 329 N HA -0.122 4.618 4.740 0.000 0.000 0.183 329 N C 1.683 177.324 175.510 0.217 0.000 1.022 329 N CA 1.432 54.587 53.050 0.175 0.000 0.883 329 N CB -0.143 38.414 38.487 0.118 0.000 0.965 329 N HN 0.397 nan 8.380 nan 0.000 0.438 330 G N -1.298 107.664 108.800 0.270 0.000 2.985 330 G HA2 -0.049 3.911 3.960 0.000 0.000 0.209 330 G HA3 -0.049 3.911 3.960 0.000 0.000 0.209 330 G C 0.067 174.984 174.900 0.027 0.000 1.165 330 G CA 0.030 45.258 45.100 0.213 0.000 0.776 330 G HN 0.281 nan 8.290 nan 0.000 0.541 331 Y N 0.631 121.118 120.300 0.312 0.000 2.634 331 Y HA 0.189 4.739 4.550 0.000 0.000 0.292 331 Y C 1.994 178.098 175.900 0.340 0.000 0.996 331 Y CA -0.508 57.786 58.100 0.323 0.000 1.165 331 Y CB 0.363 38.971 38.460 0.247 0.000 1.194 331 Y HN 0.201 nan 8.280 nan 0.000 0.585 332 S N -0.866 115.053 115.700 0.365 0.000 2.382 332 S HA -0.249 4.221 4.470 0.000 0.000 0.228 332 S C 1.892 176.656 174.600 0.273 0.000 1.027 332 S CA 1.077 59.463 58.200 0.309 0.000 0.991 332 S CB -0.563 62.768 63.200 0.219 0.000 0.823 332 S HN 0.477 nan 8.310 nan 0.000 0.469 333 F N 2.362 122.384 119.950 0.120 0.000 2.134 333 F HA 0.109 4.636 4.527 0.000 0.000 0.299 333 F C 1.985 177.795 175.800 0.017 0.000 1.097 333 F CA 0.979 59.013 58.000 0.057 0.000 1.264 333 F CB -0.431 38.583 39.000 0.023 0.000 1.001 333 F HN 0.152 nan 8.300 nan 0.000 0.479 334 I N -1.028 119.543 120.570 0.002 0.000 2.335 334 I HA -0.309 3.861 4.170 0.000 0.000 0.251 334 I C 1.162 176.989 176.117 -0.483 0.000 1.129 334 I CA 1.276 62.400 61.300 -0.293 0.000 1.402 334 I CB -0.402 37.382 38.000 -0.361 0.000 1.069 334 I HN 0.038 nan 8.210 nan 0.000 0.424 335 F N 0.585 120.519 119.950 -0.027 0.000 2.647 335 F HA 0.179 4.706 4.527 0.000 0.000 0.300 335 F C 2.043 177.800 175.800 -0.071 0.000 1.106 335 F CA -0.390 57.584 58.000 -0.044 0.000 1.313 335 F CB -0.338 38.661 39.000 -0.002 0.000 1.007 335 F HN -0.024 nan 8.300 nan 0.000 0.536 336 R N 0.002 120.489 120.500 -0.022 0.000 2.170 336 R HA -0.133 4.207 4.340 0.000 0.000 0.242 336 R C -0.152 176.123 176.300 -0.041 0.000 1.145 336 R CA 1.936 58.002 56.100 -0.056 0.000 0.984 336 R CB -0.414 29.762 30.300 -0.207 0.000 0.869 336 R HN 0.189 nan 8.270 nan 0.000 0.455 337 D N 0.349 120.719 120.400 -0.051 0.000 2.623 337 D HA 0.247 4.887 4.640 0.000 0.000 0.252 337 D C 0.293 176.598 176.300 0.008 0.000 1.294 337 D CA 0.687 54.668 54.000 -0.030 0.000 0.824 337 D CB 1.201 41.964 40.800 -0.061 0.000 1.070 337 D HN 0.483 nan 8.370 nan 0.000 0.487 338 G N 0.000 108.837 108.800 0.062 0.000 5.446 338 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 338 G CA 0.000 45.157 45.100 0.096 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925