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 3mk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIPVEEENPD FWNREAAEAL GAAKKLQPAQ TAAKNLIIFL GDGMGVSTVT DATA SEQUENCE AARILKGQKK DKLGPEIPLA MDRFPYVALS KTYNVDKHVP DXGATATAYL DATA SEQUENCE CGVKGNFQTI GLSAAARFNQ cNTTRGNEVI SVMNRAKKAG KSVGVVTTTR DATA SEQUENCE VQHASPAGTY AHTVNRNWYS DADVPASARQ EGcQDIATQL ISNMDIDVIL DATA SEQUENCE GGGRKYMFRM GTPDPEYPDD YSQGGTRLDG KNLVQEWLAK RQGARYVWNR DATA SEQUENCE TELMQASLDP SVTHLMGLFE PGDMKYEIHR DSTLDPSLME MTEAALRLLS DATA SEQUENCE RNPRGFFLFV EGGRIDHGHH ESRAYRALTE TIMFDDAIER AGQLTSEEDT DATA SEQUENCE LSLVTADHSH VFSFGGYPLR GSSIFGLAPG KARDRKAYTV LLYGNGPGYV DATA SEQUENCE LKDGARPDVT ESESGSPEYR QQSAVPLDEE THAGEDVAVF ARGPQAHLVH DATA SEQUENCE GVQEQTFIAH VMAFAAcLEP YTAcDLAPPA G 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 2 I N 5.984 126.553 120.570 -0.003 0.000 2.297 2 I HA 0.423 4.592 4.170 -0.002 0.000 0.291 2 I C -1.958 174.145 176.117 -0.023 0.000 1.033 2 I CA -1.545 59.752 61.300 -0.004 0.000 1.253 2 I CB 1.169 39.168 38.000 -0.002 0.000 1.396 2 I HN 0.461 nan 8.210 nan 0.000 0.476 3 P HA -0.009 nan 4.420 nan 0.000 0.271 3 P C 0.840 178.074 177.300 -0.109 0.000 1.226 3 P CA 0.044 63.095 63.100 -0.081 0.000 0.765 3 P CB 1.733 33.363 31.700 -0.117 0.000 0.835 4 V N 4.018 123.878 119.914 -0.090 0.000 2.332 4 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 4 V C 2.445 178.465 176.094 -0.122 0.000 1.055 4 V CA 2.578 64.832 62.300 -0.077 0.000 1.038 4 V CB -0.886 30.908 31.823 -0.049 0.000 0.651 4 V HN 0.741 nan 8.190 nan 0.000 0.450 5 E N -0.549 119.536 120.200 -0.192 0.000 2.160 5 E HA -0.306 4.043 4.350 -0.002 0.000 0.195 5 E C 1.778 178.076 176.600 -0.503 0.000 0.991 5 E CA 1.945 58.186 56.400 -0.265 0.000 0.810 5 E CB -0.499 29.046 29.700 -0.258 0.000 0.742 5 E HN 0.773 nan 8.360 nan 0.000 0.466 6 E N 0.679 120.509 120.200 -0.618 0.000 2.427 6 E HA -0.079 4.270 4.350 -0.002 0.000 0.196 6 E C 1.486 178.144 176.600 0.096 0.000 1.028 6 E CA 0.453 56.546 56.400 -0.511 0.000 0.864 6 E CB 0.108 29.647 29.700 -0.268 0.000 0.813 6 E HN 0.463 nan 8.360 nan 0.000 0.514 7 E N 0.899 121.107 120.200 0.014 0.000 2.358 7 E HA -0.059 4.290 4.350 -0.002 0.000 0.195 7 E C 0.609 177.277 176.600 0.114 0.000 1.010 7 E CA 0.058 56.505 56.400 0.078 0.000 0.856 7 E CB 0.087 29.802 29.700 0.026 0.000 0.795 7 E HN 0.016 nan 8.360 nan 0.000 0.504 8 N N 0.988 119.752 118.700 0.107 0.000 2.419 8 N HA 0.056 4.795 4.740 -0.002 0.000 0.264 8 N C -2.055 173.598 175.510 0.240 0.000 1.031 8 N CA -2.241 50.887 53.050 0.130 0.000 0.951 8 N CB 1.391 39.928 38.487 0.084 0.000 1.101 8 N HN -0.267 nan 8.380 nan 0.000 0.488 9 P HA -0.103 nan 4.420 nan 0.000 0.217 9 P C 0.375 177.829 177.300 0.256 0.000 1.148 9 P CA 1.084 64.359 63.100 0.291 0.000 0.828 9 P CB 0.383 32.185 31.700 0.169 0.000 0.783 10 D N -1.364 119.130 120.400 0.158 0.000 2.190 10 D HA -0.193 4.446 4.640 -0.002 0.000 0.200 10 D C 1.672 178.009 176.300 0.061 0.000 0.992 10 D CA 0.892 54.948 54.000 0.094 0.000 0.854 10 D CB -0.998 39.838 40.800 0.060 0.000 0.936 10 D HN 0.205 nan 8.370 nan 0.000 0.462 11 F N -0.071 119.815 119.950 -0.107 0.000 2.069 11 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 11 F C 1.923 177.498 175.800 -0.374 0.000 1.113 11 F CA 1.561 59.372 58.000 -0.316 0.000 1.214 11 F CB -0.414 38.272 39.000 -0.522 0.000 0.978 11 F HN -0.047 nan 8.300 nan 0.000 0.474 12 W N 0.669 122.102 121.300 0.222 0.000 2.388 12 W HA -0.132 4.527 4.660 -0.002 0.000 0.294 12 W C 2.321 178.834 176.519 -0.008 0.000 1.212 12 W CA 0.852 58.261 57.345 0.106 0.000 1.271 12 W CB -0.771 28.787 29.460 0.164 0.000 1.126 12 W HN -0.047 nan 8.180 nan 0.000 0.535 13 N N 0.364 119.175 118.700 0.184 0.000 2.142 13 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 13 N C 1.703 177.215 175.510 0.002 0.000 1.023 13 N CA 1.306 54.410 53.050 0.091 0.000 0.852 13 N CB -0.704 37.833 38.487 0.083 0.000 0.998 13 N HN 0.208 nan 8.380 nan 0.000 0.424 14 R N 1.216 121.675 120.500 -0.068 0.000 2.073 14 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 14 R C 1.949 178.152 176.300 -0.162 0.000 1.134 14 R CA 1.187 57.212 56.100 -0.123 0.000 0.952 14 R CB -0.066 30.129 30.300 -0.176 0.000 0.850 14 R HN 0.124 nan 8.270 nan 0.000 0.433 15 E N 0.540 120.585 120.200 -0.260 0.000 2.058 15 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 15 E C 1.653 178.205 176.600 -0.081 0.000 0.997 15 E CA 1.657 57.913 56.400 -0.241 0.000 0.801 15 E CB -0.129 29.355 29.700 -0.359 0.000 0.746 15 E HN 0.459 nan 8.360 nan 0.000 0.450 16 A N 1.159 123.973 122.820 -0.009 0.000 1.898 16 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 16 A C 2.461 180.047 177.584 0.004 0.000 1.181 16 A CA 1.989 54.043 52.037 0.029 0.000 0.620 16 A CB -0.702 18.341 19.000 0.071 0.000 0.819 16 A HN 0.361 nan 8.150 nan 0.000 0.442 17 A N 0.035 122.849 122.820 -0.010 0.000 1.908 17 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 17 A C 1.905 179.473 177.584 -0.026 0.000 1.181 17 A CA 1.855 53.882 52.037 -0.016 0.000 0.627 17 A CB -0.579 18.409 19.000 -0.021 0.000 0.818 17 A HN 0.634 nan 8.150 nan 0.000 0.445 18 E N -0.333 119.840 120.200 -0.046 0.000 2.077 18 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 18 E C 2.330 178.909 176.600 -0.035 0.000 0.989 18 E CA 0.985 57.355 56.400 -0.050 0.000 0.800 18 E CB -0.316 29.339 29.700 -0.076 0.000 0.746 18 E HN 0.620 nan 8.360 nan 0.000 0.452 19 A N 1.087 123.891 122.820 -0.028 0.000 1.908 19 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 19 A C 2.191 179.771 177.584 -0.007 0.000 1.181 19 A CA 1.166 53.196 52.037 -0.012 0.000 0.627 19 A CB -0.689 18.315 19.000 0.006 0.000 0.818 19 A HN 0.148 nan 8.150 nan 0.000 0.445 20 L N -0.780 120.442 121.223 -0.003 0.000 2.046 20 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 20 L C 2.865 179.732 176.870 -0.005 0.000 1.077 20 L CA 1.123 55.964 54.840 0.001 0.000 0.747 20 L CB -0.818 41.244 42.059 0.004 0.000 0.896 20 L HN 0.504 nan 8.230 nan 0.000 0.432 21 G N -0.516 108.276 108.800 -0.012 0.000 2.446 21 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 21 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 21 G C 1.749 176.639 174.900 -0.017 0.000 1.168 21 G CA 0.866 45.958 45.100 -0.015 0.000 0.771 21 G HN 0.480 nan 8.290 nan 0.000 0.551 22 A N 1.161 123.967 122.820 -0.022 0.000 1.902 22 A HA 0.268 4.587 4.320 -0.002 0.000 0.217 22 A C 2.841 180.409 177.584 -0.026 0.000 1.181 22 A CA 2.302 54.323 52.037 -0.028 0.000 0.623 22 A CB -0.853 18.126 19.000 -0.034 0.000 0.818 22 A HN 0.844 nan 8.150 nan 0.000 0.443 23 A N -0.131 122.679 122.820 -0.018 0.000 1.908 23 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 23 A C 2.096 179.682 177.584 0.003 0.000 1.181 23 A CA 1.952 53.984 52.037 -0.009 0.000 0.627 23 A CB -0.449 18.553 19.000 0.004 0.000 0.818 23 A HN 0.551 nan 8.150 nan 0.000 0.445 24 K N -0.390 120.011 120.400 0.002 0.000 2.211 24 K HA -0.059 4.260 4.320 -0.002 0.000 0.203 24 K C 1.812 178.415 176.600 0.004 0.000 1.050 24 K CA 1.300 57.590 56.287 0.005 0.000 0.945 24 K CB -0.070 32.431 32.500 0.002 0.000 0.732 24 K HN 0.417 nan 8.250 nan 0.000 0.451 25 K N 0.580 120.978 120.400 -0.003 0.000 2.366 25 K HA 0.061 4.380 4.320 -0.002 0.000 0.198 25 K C 0.228 176.830 176.600 0.003 0.000 1.044 25 K CA 0.126 56.410 56.287 -0.004 0.000 0.973 25 K CB 0.056 32.548 32.500 -0.013 0.000 0.767 25 K HN 0.077 nan 8.250 nan 0.000 0.475 26 L N 2.455 123.684 121.223 0.010 0.000 2.513 26 L HA -0.048 4.291 4.340 -0.002 0.000 0.272 26 L C 0.050 176.956 176.870 0.060 0.000 1.187 26 L CA 0.649 55.514 54.840 0.042 0.000 0.895 26 L CB 0.182 42.274 42.059 0.055 0.000 1.147 26 L HN 0.169 nan 8.230 nan 0.000 0.483 27 Q N 4.609 124.444 119.800 0.059 0.000 2.331 27 Q HA 0.435 4.774 4.340 -0.002 0.000 0.272 27 Q C -2.263 173.718 176.000 -0.031 0.000 1.062 27 Q CA -1.872 53.933 55.803 0.004 0.000 0.806 27 Q CB 2.565 31.298 28.738 -0.008 0.000 1.312 27 Q HN 0.436 nan 8.270 nan 0.000 0.431 28 P HA 0.168 nan 4.420 nan 0.000 0.271 28 P C -1.047 176.148 177.300 -0.175 0.000 1.216 28 P CA -0.159 62.661 63.100 -0.466 0.000 0.776 28 P CB 0.742 31.831 31.700 -1.017 0.000 0.881 29 A N 2.740 125.540 122.820 -0.032 0.000 2.371 29 A HA 0.128 4.447 4.320 -0.002 0.000 0.257 29 A C 1.015 178.627 177.584 0.046 0.000 1.089 29 A CA -0.329 51.728 52.037 0.032 0.000 0.794 29 A CB 0.110 19.155 19.000 0.075 0.000 1.029 29 A HN 0.624 nan 8.150 nan 0.000 0.488 30 Q N 0.175 119.993 119.800 0.029 0.000 2.319 30 Q HA 0.071 4.410 4.340 -0.002 0.000 0.202 30 Q C 0.110 176.127 176.000 0.029 0.000 0.896 30 Q CA 0.598 56.423 55.803 0.037 0.000 0.942 30 Q CB 0.165 28.914 28.738 0.019 0.000 1.083 30 Q HN 0.891 nan 8.270 nan 0.000 0.510 31 T N -2.448 112.120 114.554 0.023 0.000 2.940 31 T HA 0.736 5.085 4.350 -0.002 0.000 0.288 31 T C 0.035 174.725 174.700 -0.018 0.000 1.033 31 T CA -0.859 61.240 62.100 -0.001 0.000 1.033 31 T CB 2.037 70.904 68.868 -0.001 0.000 1.079 31 T HN 0.110 nan 8.240 nan 0.000 0.496 32 A N 1.192 123.981 122.820 -0.052 0.000 2.346 32 A HA 0.704 5.023 4.320 -0.002 0.000 0.252 32 A C 0.718 178.266 177.584 -0.060 0.000 1.089 32 A CA -0.444 51.540 52.037 -0.088 0.000 0.797 32 A CB -0.518 18.419 19.000 -0.106 0.000 1.047 32 A HN 1.462 nan 8.150 nan 0.000 0.494 33 A N 0.235 123.013 122.820 -0.070 0.000 2.320 33 A HA 0.417 4.735 4.320 -0.002 0.000 0.287 33 A C 1.120 178.653 177.584 -0.084 0.000 1.181 33 A CA -0.133 51.864 52.037 -0.066 0.000 0.831 33 A CB 0.311 19.277 19.000 -0.058 0.000 1.102 33 A HN 0.968 nan 8.150 nan 0.000 0.513 34 K N 2.059 122.401 120.400 -0.097 0.000 2.062 34 K HA -0.046 4.273 4.320 -0.002 0.000 0.205 34 K C -0.102 176.376 176.600 -0.203 0.000 1.051 34 K CA 0.981 57.201 56.287 -0.112 0.000 0.941 34 K CB -0.031 32.414 32.500 -0.092 0.000 0.719 34 K HN 0.799 nan 8.250 nan 0.000 0.440 35 N N 0.450 118.963 118.700 -0.312 0.000 2.292 35 N HA 0.338 5.077 4.740 -0.002 0.000 0.303 35 N C -1.212 174.054 175.510 -0.406 0.000 1.140 35 N CA -0.487 52.194 53.050 -0.615 0.000 0.788 35 N CB 1.998 39.814 38.487 -1.119 0.000 1.361 35 N HN -0.010 nan 8.380 nan 0.000 0.489 36 L N 1.758 122.734 121.223 -0.412 0.000 2.385 36 L HA 0.617 4.956 4.340 -0.002 0.000 0.273 36 L C -0.653 175.955 176.870 -0.436 0.000 0.990 36 L CA -0.590 54.075 54.840 -0.292 0.000 0.821 36 L CB 1.867 43.843 42.059 -0.137 0.000 1.279 36 L HN 0.342 nan 8.230 nan 0.000 0.412 37 I N 4.274 124.639 120.570 -0.342 0.000 2.499 37 I HA 0.466 4.635 4.170 -0.002 0.000 0.288 37 I C -0.814 175.038 176.117 -0.441 0.000 1.048 37 I CA -0.485 60.540 61.300 -0.459 0.000 1.062 37 I CB 2.822 40.572 38.000 -0.416 0.000 1.238 37 I HN 0.503 nan 8.210 nan 0.000 0.426 38 I N 5.948 126.219 120.570 -0.498 0.000 2.362 38 I HA 0.448 4.617 4.170 -0.002 0.000 0.289 38 I C -1.353 174.543 176.117 -0.369 0.000 0.994 38 I CA -0.437 60.724 61.300 -0.232 0.000 1.158 38 I CB 0.920 38.955 38.000 0.059 0.000 1.315 38 I HN 0.356 nan 8.210 nan 0.000 0.451 39 F N 8.036 127.986 119.950 0.000 0.000 2.385 39 F HA 0.380 4.906 4.527 -0.002 0.000 0.360 39 F C -0.265 175.634 175.800 0.165 0.000 1.122 39 F CA -0.669 57.370 58.000 0.064 0.000 1.090 39 F CB 1.286 40.254 39.000 -0.053 0.000 1.150 39 F HN 0.238 nan 8.300 nan 0.000 0.472 40 L N 4.071 125.350 121.223 0.093 0.000 2.294 40 L HA 0.574 4.913 4.340 -0.002 0.000 0.283 40 L C -0.069 176.455 176.870 -0.576 0.000 1.015 40 L CA -0.160 54.561 54.840 -0.199 0.000 0.831 40 L CB 0.882 42.775 42.059 -0.276 0.000 1.217 40 L HN 0.690 nan 8.230 nan 0.000 0.420 41 G N 4.116 112.472 108.800 -0.740 0.000 2.393 41 G HA2 0.098 4.057 3.960 -0.002 0.000 0.311 41 G HA3 0.098 4.057 3.960 -0.002 0.000 0.311 41 G C -0.234 174.352 174.900 -0.523 0.000 1.067 41 G CA -0.389 44.048 45.100 -1.106 0.000 1.000 41 G HN 0.673 nan 8.290 nan 0.000 0.422 42 D N 2.143 122.286 120.400 -0.428 0.000 2.358 42 D HA 0.334 4.973 4.640 -0.002 0.000 0.258 42 D C 1.424 177.596 176.300 -0.213 0.000 1.223 42 D CA 1.269 55.111 54.000 -0.263 0.000 0.886 42 D CB 0.860 41.595 40.800 -0.108 0.000 1.120 42 D HN 0.735 nan 8.370 nan 0.000 0.482 43 G N 4.199 112.774 108.800 -0.375 0.000 2.176 43 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.253 43 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.253 43 G C 0.710 175.681 174.900 0.118 0.000 0.979 43 G CA 0.275 45.346 45.100 -0.049 0.000 0.641 43 G HN 0.564 nan 8.290 nan 0.000 0.530 44 M N 2.391 121.955 119.600 -0.060 0.000 3.436 44 M HA 0.427 4.906 4.480 -0.002 0.000 0.240 44 M C 1.171 177.514 176.300 0.073 0.000 1.469 44 M CA 0.519 55.828 55.300 0.015 0.000 1.622 44 M CB -0.775 31.783 32.600 -0.069 0.000 1.098 44 M HN 0.295 nan 8.290 nan 0.000 0.568 45 G N 0.912 109.791 108.800 0.131 0.000 2.653 45 G HA2 0.250 4.209 3.960 -0.002 0.000 0.265 45 G HA3 0.250 4.209 3.960 -0.002 0.000 0.265 45 G C 0.772 175.766 174.900 0.157 0.000 1.237 45 G CA -0.747 44.432 45.100 0.132 0.000 0.946 45 G HN 0.403 nan 8.290 nan 0.000 0.522 46 V N 0.732 120.725 119.914 0.133 0.000 2.343 46 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 46 V C 3.243 179.434 176.094 0.161 0.000 1.051 46 V CA 2.663 65.043 62.300 0.132 0.000 1.036 46 V CB -0.635 31.240 31.823 0.088 0.000 0.654 46 V HN 0.866 nan 8.190 nan 0.000 0.451 47 S N -0.636 115.174 115.700 0.182 0.000 2.402 47 S HA -0.208 4.261 4.470 -0.002 0.000 0.229 47 S C 1.903 176.725 174.600 0.370 0.000 1.021 47 S CA 1.798 60.127 58.200 0.215 0.000 0.974 47 S CB -0.747 62.531 63.200 0.130 0.000 0.800 47 S HN 0.584 nan 8.310 nan 0.000 0.484 48 T N 2.440 117.233 114.554 0.400 0.000 2.737 48 T HA -0.011 4.338 4.350 -0.002 0.000 0.265 48 T C 1.930 176.735 174.700 0.175 0.000 1.038 48 T CA 1.377 63.670 62.100 0.322 0.000 1.144 48 T CB -0.650 68.372 68.868 0.257 0.000 0.866 48 T HN 0.283 nan 8.240 nan 0.000 0.434 49 V N 1.751 121.759 119.914 0.157 0.000 2.255 49 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 49 V C 2.810 178.947 176.094 0.073 0.000 1.051 49 V CA 2.230 64.597 62.300 0.110 0.000 1.018 49 V CB -1.223 30.704 31.823 0.173 0.000 0.641 49 V HN 0.538 nan 8.190 nan 0.000 0.445 50 T N 0.233 114.846 114.554 0.097 0.000 2.737 50 T HA -0.129 4.220 4.350 -0.002 0.000 0.265 50 T C 2.050 176.719 174.700 -0.053 0.000 1.038 50 T CA 1.581 63.716 62.100 0.057 0.000 1.144 50 T CB -0.459 68.480 68.868 0.119 0.000 0.866 50 T HN 0.570 nan 8.240 nan 0.000 0.434 51 A N 1.455 124.234 122.820 -0.069 0.000 1.902 51 A HA 0.165 4.484 4.320 -0.002 0.000 0.217 51 A C 2.637 180.107 177.584 -0.190 0.000 1.181 51 A CA 1.809 53.697 52.037 -0.249 0.000 0.623 51 A CB -1.080 17.903 19.000 -0.029 0.000 0.818 51 A HN 0.503 nan 8.150 nan 0.000 0.443 52 A N -0.299 122.472 122.820 -0.082 0.000 1.902 52 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 52 A C 2.245 179.769 177.584 -0.101 0.000 1.181 52 A CA 1.689 53.670 52.037 -0.094 0.000 0.623 52 A CB -0.537 18.428 19.000 -0.057 0.000 0.818 52 A HN 0.560 nan 8.150 nan 0.000 0.443 53 R N -0.173 120.280 120.500 -0.079 0.000 2.096 53 R HA -0.153 4.186 4.340 -0.002 0.000 0.240 53 R C 1.955 178.206 176.300 -0.082 0.000 1.139 53 R CA 2.053 58.111 56.100 -0.068 0.000 0.952 53 R CB -0.445 29.836 30.300 -0.033 0.000 0.854 53 R HN 0.559 nan 8.270 nan 0.000 0.436 54 I N 0.705 121.203 120.570 -0.120 0.000 2.179 54 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 54 I C 2.402 178.430 176.117 -0.148 0.000 1.088 54 I CA 0.753 61.971 61.300 -0.137 0.000 1.357 54 I CB -0.309 37.555 38.000 -0.227 0.000 1.051 54 I HN 0.253 nan 8.210 nan 0.000 0.409 55 L N 1.264 122.369 121.223 -0.196 0.000 2.012 55 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 55 L C 2.462 179.273 176.870 -0.099 0.000 1.073 55 L CA 1.971 56.709 54.840 -0.172 0.000 0.748 55 L CB -0.720 41.219 42.059 -0.201 0.000 0.891 55 L HN 0.101 nan 8.230 nan 0.000 0.431 56 K N -0.973 119.371 120.400 -0.093 0.000 2.057 56 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 56 K C 1.998 178.565 176.600 -0.056 0.000 1.049 56 K CA 1.384 57.627 56.287 -0.072 0.000 0.931 56 K CB -0.645 31.808 32.500 -0.078 0.000 0.714 56 K HN 0.496 nan 8.250 nan 0.000 0.440 57 G N 0.573 109.341 108.800 -0.054 0.000 2.440 57 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 57 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 57 G C 1.299 176.181 174.900 -0.029 0.000 1.154 57 G CA 0.756 45.835 45.100 -0.035 0.000 0.767 57 G HN 0.417 nan 8.290 nan 0.000 0.552 58 Q N -0.064 119.714 119.800 -0.036 0.000 2.172 58 Q HA 0.034 4.373 4.340 -0.002 0.000 0.200 58 Q C 2.531 178.523 176.000 -0.014 0.000 0.964 58 Q CA 0.772 56.560 55.803 -0.024 0.000 0.855 58 Q CB -0.062 28.657 28.738 -0.030 0.000 0.918 58 Q HN 0.398 nan 8.270 nan 0.000 0.444 59 K N 0.913 121.302 120.400 -0.019 0.000 2.209 59 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 59 K C 1.215 177.807 176.600 -0.013 0.000 1.048 59 K CA 0.930 57.210 56.287 -0.011 0.000 0.940 59 K CB 0.053 32.541 32.500 -0.021 0.000 0.729 59 K HN 0.065 nan 8.250 nan 0.000 0.451 60 K N 0.993 121.381 120.400 -0.019 0.000 2.469 60 K HA 0.002 4.321 4.320 -0.002 0.000 0.201 60 K C -0.681 175.912 176.600 -0.012 0.000 1.028 60 K CA 0.099 56.376 56.287 -0.018 0.000 1.170 60 K CB 0.360 32.846 32.500 -0.023 0.000 0.874 60 K HN 0.093 nan 8.250 nan 0.000 0.507 61 D N 1.295 121.690 120.400 -0.009 0.000 2.800 61 D HA -0.166 4.473 4.640 -0.002 0.000 0.232 61 D C -0.300 175.997 176.300 -0.006 0.000 1.137 61 D CA 1.154 55.151 54.000 -0.005 0.000 0.718 61 D CB -0.538 40.260 40.800 -0.004 0.000 1.084 61 D HN 0.208 nan 8.370 nan 0.000 0.432 62 K N -0.285 120.110 120.400 -0.007 0.000 2.303 62 K HA 0.487 4.806 4.320 -0.002 0.000 0.233 62 K C 1.720 178.318 176.600 -0.003 0.000 1.046 62 K CA -0.908 55.377 56.287 -0.004 0.000 0.895 62 K CB 0.792 33.291 32.500 -0.002 0.000 1.220 62 K HN -0.096 nan 8.250 nan 0.000 0.470 63 L N 0.358 121.583 121.223 0.003 0.000 2.217 63 L HA -0.096 4.242 4.340 -0.002 0.000 0.211 63 L C 1.456 178.330 176.870 0.005 0.000 1.107 63 L CA 1.642 56.486 54.840 0.008 0.000 0.783 63 L CB -0.286 41.783 42.059 0.017 0.000 0.919 63 L HN 1.091 nan 8.230 nan 0.000 0.442 64 G N -1.000 107.803 108.800 0.005 0.000 2.475 64 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.198 64 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.198 64 G C -1.740 173.166 174.900 0.010 0.000 2.226 64 G CA 0.116 45.210 45.100 -0.010 0.000 1.626 64 G HN 0.084 nan 8.290 nan 0.000 0.534 65 P HA 0.026 nan 4.420 nan 0.000 0.226 65 P C 1.343 178.696 177.300 0.088 0.000 1.153 65 P CA 1.792 64.930 63.100 0.064 0.000 0.777 65 P CB -0.041 31.719 31.700 0.099 0.000 0.794 66 E N -0.311 119.948 120.200 0.099 0.000 2.435 66 E HA -0.024 4.325 4.350 -0.002 0.000 0.195 66 E C 0.560 177.207 176.600 0.079 0.000 1.029 66 E CA 0.316 56.791 56.400 0.126 0.000 0.865 66 E CB -0.333 29.459 29.700 0.154 0.000 0.833 66 E HN 0.192 nan 8.360 nan 0.000 0.510 67 I N 3.715 124.311 120.570 0.044 0.000 2.312 67 I HA 0.284 4.453 4.170 -0.002 0.000 0.291 67 I C -2.318 173.800 176.117 0.002 0.000 1.031 67 I CA -3.035 58.275 61.300 0.016 0.000 1.293 67 I CB 0.576 38.575 38.000 -0.002 0.000 1.403 67 I HN -0.211 nan 8.210 nan 0.000 0.484 68 P HA 0.210 nan 4.420 nan 0.000 0.271 68 P C -0.021 177.247 177.300 -0.054 0.000 1.216 68 P CA -0.295 62.794 63.100 -0.017 0.000 0.771 68 P CB 0.633 32.327 31.700 -0.011 0.000 0.864 69 L N 1.966 123.138 121.223 -0.084 0.000 2.473 69 L HA 0.108 4.446 4.340 -0.002 0.000 0.268 69 L C 1.916 178.691 176.870 -0.159 0.000 1.215 69 L CA -0.148 54.607 54.840 -0.141 0.000 0.823 69 L CB 0.030 41.970 42.059 -0.198 0.000 1.099 69 L HN 0.435 nan 8.230 nan 0.000 0.483 70 A N 2.831 125.538 122.820 -0.188 0.000 1.908 70 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 70 A C 2.089 179.566 177.584 -0.179 0.000 1.181 70 A CA 2.226 54.168 52.037 -0.158 0.000 0.627 70 A CB -0.663 18.219 19.000 -0.196 0.000 0.818 70 A HN 0.907 nan 8.150 nan 0.000 0.445 71 M N -1.499 117.816 119.600 -0.474 0.000 2.279 71 M HA -0.111 4.368 4.480 -0.002 0.000 0.264 71 M C 0.773 176.686 176.300 -0.645 0.000 1.062 71 M CA 2.168 56.920 55.300 -0.913 0.000 1.099 71 M CB -0.836 30.930 32.600 -1.389 0.000 1.394 71 M HN 0.082 nan 8.290 nan 0.000 0.426 72 D N 1.412 121.611 120.400 -0.335 0.000 2.264 72 D HA -0.059 4.580 4.640 -0.002 0.000 0.208 72 D C 1.906 178.251 176.300 0.075 0.000 0.966 72 D CA 0.930 54.893 54.000 -0.063 0.000 0.864 72 D CB -0.227 40.557 40.800 -0.027 0.000 0.933 72 D HN 0.555 nan 8.370 nan 0.000 0.499 73 R N -0.437 120.118 120.500 0.093 0.000 2.275 73 R HA 0.052 4.391 4.340 -0.002 0.000 0.199 73 R C 0.204 176.610 176.300 0.177 0.000 0.989 73 R CA -0.192 55.972 56.100 0.106 0.000 1.016 73 R CB 0.049 30.378 30.300 0.048 0.000 0.918 73 R HN 0.054 nan 8.270 nan 0.000 0.473 74 F N 2.553 122.495 119.950 -0.014 0.000 2.538 74 F HA 0.072 4.598 4.527 -0.002 0.000 0.371 74 F C -0.930 174.881 175.800 0.019 0.000 1.087 74 F CA -2.178 55.847 58.000 0.043 0.000 1.250 74 F CB 0.559 39.651 39.000 0.153 0.000 1.110 74 F HN -0.095 nan 8.300 nan 0.000 0.570 75 P HA -0.123 nan 4.420 nan 0.000 0.222 75 P C -0.620 176.452 177.300 -0.380 0.000 1.153 75 P CA 1.305 64.216 63.100 -0.315 0.000 0.798 75 P CB 0.190 31.491 31.700 -0.665 0.000 0.796 76 Y N -0.604 119.831 120.300 0.226 0.000 2.335 76 Y HA 0.444 4.993 4.550 -0.002 0.000 0.338 76 Y C 0.277 176.280 175.900 0.171 0.000 0.977 76 Y CA -1.103 57.110 58.100 0.188 0.000 1.114 76 Y CB 1.793 40.367 38.460 0.190 0.000 1.182 76 Y HN -0.369 nan 8.280 nan 0.000 0.463 77 V N 2.916 122.963 119.914 0.222 0.000 2.680 77 V HA 0.930 5.049 4.120 -0.002 0.000 0.309 77 V C -0.412 175.684 176.094 0.003 0.000 1.052 77 V CA -0.769 61.543 62.300 0.021 0.000 0.908 77 V CB 1.686 33.463 31.823 -0.076 0.000 1.001 77 V HN 0.898 nan 8.190 nan 0.000 0.431 78 A N 4.323 127.092 122.820 -0.085 0.000 2.527 78 A HA 0.923 5.242 4.320 -0.002 0.000 0.293 78 A C -1.324 176.176 177.584 -0.139 0.000 1.117 78 A CA -0.700 51.273 52.037 -0.108 0.000 0.723 78 A CB 1.470 20.392 19.000 -0.132 0.000 1.313 78 A HN 0.729 nan 8.150 nan 0.000 0.411 79 L N 1.046 122.196 121.223 -0.121 0.000 2.325 79 L HA 0.595 4.934 4.340 -0.002 0.000 0.279 79 L C 0.486 177.312 176.870 -0.073 0.000 1.054 79 L CA -0.378 54.407 54.840 -0.092 0.000 0.804 79 L CB 1.808 43.828 42.059 -0.066 0.000 1.200 79 L HN 0.649 nan 8.230 nan 0.000 0.436 80 S N 2.819 118.497 115.700 -0.036 0.000 2.478 80 S HA 0.401 4.870 4.470 -0.002 0.000 0.312 80 S C -0.630 173.990 174.600 0.032 0.000 1.094 80 S CA -0.875 57.326 58.200 0.002 0.000 1.081 80 S CB 0.750 63.964 63.200 0.024 0.000 1.007 80 S HN 0.465 nan 8.310 nan 0.000 0.475 81 K N 3.163 123.591 120.400 0.047 0.000 2.285 81 K HA 0.221 4.540 4.320 -0.002 0.000 0.286 81 K C 1.007 177.636 176.600 0.048 0.000 1.072 81 K CA -0.248 56.100 56.287 0.101 0.000 0.913 81 K CB 0.851 33.462 32.500 0.187 0.000 1.067 81 K HN 0.775 nan 8.250 nan 0.000 0.479 82 T N -1.171 113.445 114.554 0.103 0.000 3.040 82 T HA -0.015 4.333 4.350 -0.002 0.000 0.250 82 T C 0.637 175.383 174.700 0.076 0.000 1.058 82 T CA -0.396 61.755 62.100 0.084 0.000 0.988 82 T CB -0.446 68.513 68.868 0.152 0.000 0.993 82 T HN 0.514 nan 8.240 nan 0.000 0.519 83 Y N 2.341 122.718 120.300 0.128 0.000 2.904 83 Y HA 0.258 4.807 4.550 -0.002 0.000 0.336 83 Y C 0.076 176.062 175.900 0.144 0.000 1.263 83 Y CA -1.583 56.605 58.100 0.147 0.000 1.547 83 Y CB -0.630 37.920 38.460 0.151 0.000 1.272 83 Y HN 0.050 nan 8.280 nan 0.000 0.596 84 N N 1.969 120.817 118.700 0.246 0.000 2.408 84 N HA 0.202 4.941 4.740 -0.002 0.000 0.260 84 N C 0.719 176.387 175.510 0.264 0.000 1.242 84 N CA -0.559 52.594 53.050 0.172 0.000 0.959 84 N CB 1.255 39.870 38.487 0.214 0.000 1.201 84 N HN 0.548 nan 8.380 nan 0.000 0.511 85 V N 0.596 120.617 119.914 0.178 0.000 2.332 85 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 85 V C 1.594 177.779 176.094 0.151 0.000 1.055 85 V CA 1.989 64.406 62.300 0.197 0.000 1.038 85 V CB -0.593 31.303 31.823 0.121 0.000 0.651 85 V HN 0.832 nan 8.190 nan 0.000 0.450 86 D N -1.237 119.223 120.400 0.101 0.000 2.367 86 D HA 0.029 4.668 4.640 -0.002 0.000 0.207 86 D C 0.667 176.929 176.300 -0.064 0.000 1.034 86 D CA 0.282 54.292 54.000 0.017 0.000 0.861 86 D CB 0.230 41.036 40.800 0.010 0.000 0.943 86 D HN 0.366 nan 8.370 nan 0.000 0.515 87 K N -0.489 119.907 120.400 -0.006 0.000 2.501 87 K HA 0.277 4.596 4.320 -0.002 0.000 0.252 87 K C -0.114 176.541 176.600 0.092 0.000 0.934 87 K CA -0.640 55.589 56.287 -0.096 0.000 0.797 87 K CB 1.990 34.335 32.500 -0.259 0.000 1.270 87 K HN -0.068 nan 8.250 nan 0.000 0.431 88 H N -0.136 118.961 119.070 0.045 0.000 2.389 88 H HA -0.013 4.542 4.556 -0.001 0.000 0.299 88 H C 0.403 175.809 175.328 0.130 0.000 1.081 88 H CA 0.517 56.620 56.048 0.092 0.000 1.345 88 H CB 0.530 30.306 29.762 0.024 0.000 1.393 88 H HN 0.038 nan 8.280 nan 0.000 0.520 89 V N 4.242 124.283 119.914 0.213 0.000 2.333 89 V HA 0.179 4.298 4.120 -0.002 0.000 0.274 89 V C -1.915 174.336 176.094 0.261 0.000 1.028 89 V CA -1.614 60.801 62.300 0.191 0.000 0.851 89 V CB 1.421 33.325 31.823 0.135 0.000 1.000 89 V HN 0.145 nan 8.190 nan 0.000 0.456 90 P HA 0.392 nan 4.420 nan 0.000 0.281 90 P C -1.137 176.323 177.300 0.267 0.000 1.281 90 P CA -0.352 62.951 63.100 0.339 0.000 0.811 90 P CB 1.460 33.290 31.700 0.217 0.000 1.154 94 A N 1.127 123.880 122.820 -0.112 0.000 2.014 94 A HA 0.181 4.500 4.320 -0.002 0.000 0.218 94 A C 2.548 180.108 177.584 -0.039 0.000 1.163 94 A CA 2.918 54.916 52.037 -0.065 0.000 0.652 94 A CB -1.000 17.990 19.000 -0.016 0.000 0.808 94 A HN 0.996 nan 8.150 nan 0.000 0.449 95 T N -1.898 112.669 114.554 0.022 0.000 2.777 95 T HA 0.033 4.382 4.350 -0.002 0.000 0.266 95 T C 1.983 176.595 174.700 -0.147 0.000 1.040 95 T CA 1.498 63.662 62.100 0.106 0.000 1.141 95 T CB -0.639 68.415 68.868 0.311 0.000 0.868 95 T HN 0.522 nan 8.240 nan 0.000 0.444 96 A N 1.914 124.544 122.820 -0.318 0.000 1.908 96 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 96 A C 2.633 179.825 177.584 -0.653 0.000 1.181 96 A CA 2.283 53.786 52.037 -0.889 0.000 0.627 96 A CB -1.643 17.111 19.000 -0.410 0.000 0.818 96 A HN 0.575 nan 8.150 nan 0.000 0.445 97 T N 0.389 114.744 114.554 -0.331 0.000 2.720 97 T HA -0.080 4.269 4.350 -0.002 0.000 0.268 97 T C 2.178 176.778 174.700 -0.167 0.000 1.037 97 T CA 1.730 63.704 62.100 -0.210 0.000 1.144 97 T CB -0.483 68.316 68.868 -0.116 0.000 0.864 97 T HN 0.633 nan 8.240 nan 0.000 0.444 98 A N 1.663 124.401 122.820 -0.137 0.000 1.841 98 A HA -0.063 4.256 4.320 -0.002 0.000 0.214 98 A C 2.163 179.773 177.584 0.043 0.000 1.195 98 A CA 1.754 53.784 52.037 -0.012 0.000 0.611 98 A CB -1.020 18.004 19.000 0.040 0.000 0.835 98 A HN 0.771 nan 8.150 nan 0.000 0.443 99 Y N -1.473 118.882 120.300 0.091 0.000 2.544 99 Y HA 0.411 4.960 4.550 -0.001 0.000 0.286 99 Y C 1.393 177.376 175.900 0.140 0.000 1.141 99 Y CA 0.455 58.632 58.100 0.128 0.000 1.299 99 Y CB -0.378 38.170 38.460 0.146 0.000 1.030 99 Y HN 0.124 nan 8.280 nan 0.000 0.543 100 L N -1.513 119.630 121.223 -0.133 0.000 2.537 100 L HA 0.113 4.452 4.340 -0.002 0.000 0.224 100 L C 1.225 178.050 176.870 -0.076 0.000 1.065 100 L CA 0.282 55.100 54.840 -0.038 0.000 0.860 100 L CB 0.123 42.079 42.059 -0.171 0.000 1.086 100 L HN 0.257 nan 8.230 nan 0.000 0.482 101 C N -0.607 118.629 119.300 -0.105 0.000 3.403 101 C HA 0.469 4.928 4.460 -0.002 0.000 0.317 101 C C 1.599 176.539 174.990 -0.084 0.000 1.346 101 C CA 0.040 59.002 59.018 -0.093 0.000 1.743 101 C CB 0.074 27.769 27.740 -0.076 0.000 2.308 101 C HN 0.719 nan 8.230 nan 0.000 0.675 102 G N 1.147 109.931 108.800 -0.027 0.000 2.137 102 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.237 102 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.237 102 G C -0.218 174.820 174.900 0.231 0.000 1.002 102 G CA 0.450 45.598 45.100 0.080 0.000 0.702 102 G HN 0.485 nan 8.290 nan 0.000 0.515 103 V N 0.381 120.355 119.914 0.100 0.000 2.686 103 V HA 0.461 4.580 4.120 -0.002 0.000 0.306 103 V C 0.325 176.439 176.094 0.034 0.000 1.065 103 V CA -1.342 61.007 62.300 0.082 0.000 0.894 103 V CB 1.991 33.846 31.823 0.054 0.000 1.004 103 V HN 0.283 nan 8.190 nan 0.000 0.424 104 K N 2.074 122.490 120.400 0.026 0.000 2.237 104 K HA 0.649 4.968 4.320 -0.002 0.000 0.270 104 K C 0.325 176.933 176.600 0.013 0.000 1.015 104 K CA -0.032 56.253 56.287 -0.004 0.000 0.949 104 K CB 1.612 34.087 32.500 -0.041 0.000 0.976 104 K HN 0.913 nan 8.250 nan 0.000 0.472 105 G N 1.098 109.904 108.800 0.010 0.000 3.015 105 G HA2 0.248 4.207 3.960 -0.002 0.000 0.281 105 G HA3 0.248 4.207 3.960 -0.002 0.000 0.281 105 G C -1.024 173.905 174.900 0.049 0.000 1.386 105 G CA -0.701 44.411 45.100 0.021 0.000 0.959 105 G HN 0.466 nan 8.290 nan 0.000 0.522 106 N N -0.098 118.636 118.700 0.056 0.000 2.479 106 N HA 0.226 4.965 4.740 -0.002 0.000 0.285 106 N C -0.330 175.244 175.510 0.107 0.000 1.075 106 N CA -0.400 52.706 53.050 0.094 0.000 0.967 106 N CB 1.568 40.109 38.487 0.091 0.000 1.137 106 N HN 0.381 nan 8.380 nan 0.000 0.472 107 F N 2.200 122.117 119.950 -0.055 0.000 2.439 107 F HA -0.267 4.258 4.527 -0.002 0.000 0.417 107 F C 1.385 177.068 175.800 -0.196 0.000 0.957 107 F CA 1.336 59.266 58.000 -0.117 0.000 1.146 107 F CB 0.098 39.007 39.000 -0.150 0.000 0.911 107 F HN 0.621 nan 8.300 nan 0.000 0.531 108 Q N 0.789 120.322 119.800 -0.445 0.000 2.342 108 Q HA -0.235 4.104 4.340 -0.002 0.000 0.196 108 Q C 0.316 176.245 176.000 -0.118 0.000 0.629 108 Q CA 1.084 56.641 55.803 -0.410 0.000 1.365 108 Q CB -1.771 26.547 28.738 -0.701 0.000 1.406 108 Q HN 0.832 nan 8.270 nan 0.000 0.840 109 T N -1.614 112.900 114.554 -0.066 0.000 2.927 109 T HA 0.801 5.150 4.350 -0.002 0.000 0.281 109 T C 0.111 174.739 174.700 -0.120 0.000 0.998 109 T CA -0.752 61.308 62.100 -0.067 0.000 1.019 109 T CB 1.667 70.526 68.868 -0.016 0.000 1.061 109 T HN 0.227 nan 8.240 nan 0.000 0.518 110 I N 0.520 121.009 120.570 -0.134 0.000 2.534 110 I HA 0.543 4.712 4.170 -0.002 0.000 0.288 110 I C 0.961 176.996 176.117 -0.136 0.000 1.077 110 I CA -0.824 60.373 61.300 -0.171 0.000 1.051 110 I CB 1.902 39.759 38.000 -0.239 0.000 1.234 110 I HN 1.077 nan 8.210 nan 0.000 0.425 111 G N 5.275 114.000 108.800 -0.126 0.000 2.179 111 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.257 111 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.257 111 G C -0.394 174.587 174.900 0.135 0.000 1.010 111 G CA 0.004 45.087 45.100 -0.028 0.000 0.736 111 G HN 0.462 nan 8.290 nan 0.000 0.513 112 L N 0.647 121.890 121.223 0.032 0.000 2.381 112 L HA 0.624 4.963 4.340 -0.002 0.000 0.268 112 L C 1.099 177.974 176.870 0.008 0.000 0.997 112 L CA -0.597 54.258 54.840 0.025 0.000 0.818 112 L CB 2.053 44.119 42.059 0.011 0.000 1.310 112 L HN 0.352 nan 8.230 nan 0.000 0.416 113 S N 1.222 116.926 115.700 0.007 0.000 2.587 113 S HA 0.217 4.686 4.470 -0.002 0.000 0.260 113 S C 1.031 175.642 174.600 0.017 0.000 1.353 113 S CA 0.090 58.297 58.200 0.012 0.000 0.995 113 S CB 1.181 64.387 63.200 0.010 0.000 0.912 113 S HN 0.733 nan 8.310 nan 0.000 0.568 114 A N 0.389 123.225 122.820 0.027 0.000 2.252 114 A HA 0.461 4.780 4.320 -0.002 0.000 0.207 114 A C 2.014 179.617 177.584 0.030 0.000 1.194 114 A CA 0.655 52.713 52.037 0.035 0.000 0.809 114 A CB -1.338 17.691 19.000 0.048 0.000 0.814 114 A HN 1.226 nan 8.150 nan 0.000 0.482 115 A N -0.170 122.663 122.820 0.022 0.000 2.066 115 A HA 0.471 4.790 4.320 -0.002 0.000 0.218 115 A C 1.531 179.124 177.584 0.014 0.000 1.157 115 A CA 0.904 52.951 52.037 0.016 0.000 0.670 115 A CB -0.569 18.437 19.000 0.010 0.000 0.804 115 A HN 0.893 nan 8.150 nan 0.000 0.453 116 A N -0.083 122.745 122.820 0.013 0.000 2.346 116 A HA 0.597 4.915 4.320 -0.002 0.000 0.252 116 A C 0.284 177.882 177.584 0.023 0.000 1.089 116 A CA -0.267 51.776 52.037 0.011 0.000 0.797 116 A CB 0.301 19.303 19.000 0.003 0.000 1.047 116 A HN 0.305 nan 8.150 nan 0.000 0.494 117 R N -0.123 120.387 120.500 0.017 0.000 2.575 117 R HA 0.278 4.617 4.340 -0.002 0.000 0.293 117 R C -1.095 175.223 176.300 0.030 0.000 0.983 117 R CA -0.698 55.426 56.100 0.041 0.000 0.887 117 R CB 1.183 31.499 30.300 0.028 0.000 1.184 117 R HN 0.696 nan 8.270 nan 0.000 0.445 118 F N 3.658 123.571 119.950 -0.061 0.000 2.623 118 F HA -0.161 4.366 4.527 -0.001 0.000 0.386 118 F C 1.189 176.916 175.800 -0.122 0.000 1.068 118 F CA 0.656 58.589 58.000 -0.111 0.000 1.265 118 F CB 0.207 39.168 39.000 -0.065 0.000 1.026 118 F HN 0.818 nan 8.300 nan 0.000 0.568 119 N N 2.699 120.733 118.700 -1.109 0.000 2.741 119 N HA -0.266 4.473 4.740 -0.002 0.000 0.251 119 N C -0.971 174.341 175.510 -0.331 0.000 1.112 119 N CA 1.459 53.926 53.050 -0.971 0.000 0.750 119 N CB -1.204 36.541 38.487 -1.236 0.000 1.119 119 N HN 0.838 nan 8.380 nan 0.000 0.561 120 Q N -0.258 119.421 119.800 -0.203 0.000 2.508 120 Q HA 0.274 4.613 4.340 -0.002 0.000 0.247 120 Q C 0.953 176.958 176.000 0.009 0.000 1.047 120 Q CA -0.153 55.620 55.803 -0.051 0.000 0.783 120 Q CB 0.660 29.376 28.738 -0.036 0.000 1.172 120 Q HN 0.434 nan 8.270 nan 0.000 0.515 121 c N 3.052 121.718 118.600 0.110 0.000 2.403 121 c HA -0.169 4.400 4.570 -0.002 0.000 0.277 121 c C 1.881 176.011 174.090 0.066 0.000 1.248 121 c CA 1.770 58.190 56.329 0.152 0.000 1.762 121 c CB -0.540 42.080 42.510 0.183 0.000 2.014 121 c HN 0.912 nan 8.230 nan 0.000 0.486 122 N N 0.580 119.302 118.700 0.037 0.000 2.571 122 N HA -0.062 4.677 4.740 -0.002 0.000 0.189 122 N C 0.987 176.503 175.510 0.011 0.000 1.154 122 N CA 1.460 54.520 53.050 0.018 0.000 0.907 122 N CB -1.138 37.355 38.487 0.010 0.000 0.977 122 N HN 0.738 nan 8.380 nan 0.000 0.449 123 T N -5.825 108.735 114.554 0.010 0.000 3.134 123 T HA 0.199 4.548 4.350 -0.002 0.000 0.260 123 T C 1.092 175.794 174.700 0.003 0.000 1.027 123 T CA -0.185 61.917 62.100 0.004 0.000 0.913 123 T CB -0.228 68.641 68.868 0.001 0.000 1.046 123 T HN -0.022 nan 8.240 nan 0.000 0.553 124 T N 1.848 116.408 114.554 0.010 0.000 2.735 124 T HA 0.125 4.474 4.350 -0.002 0.000 0.256 124 T C 1.049 175.744 174.700 -0.008 0.000 1.042 124 T CA 0.489 62.595 62.100 0.009 0.000 1.147 124 T CB -0.044 68.845 68.868 0.034 0.000 0.865 124 T HN 0.343 nan 8.240 nan 0.000 0.421 125 R N 1.107 121.602 120.500 -0.009 0.000 2.491 125 R HA 0.377 4.716 4.340 -0.002 0.000 0.283 125 R C 1.385 177.667 176.300 -0.030 0.000 1.072 125 R CA 0.773 56.858 56.100 -0.024 0.000 1.048 125 R CB 0.318 30.608 30.300 -0.017 0.000 0.983 125 R HN 0.601 nan 8.270 nan 0.000 0.450 126 G N 2.446 111.218 108.800 -0.047 0.000 2.241 126 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.244 126 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.244 126 G C 0.535 175.406 174.900 -0.048 0.000 0.998 126 G CA -0.003 45.071 45.100 -0.043 0.000 0.621 126 G HN 0.604 nan 8.290 nan 0.000 0.519 127 N N 1.115 119.786 118.700 -0.049 0.000 2.236 127 N HA 0.198 4.937 4.740 -0.002 0.000 0.196 127 N C 0.107 175.579 175.510 -0.063 0.000 1.114 127 N CA 0.292 53.317 53.050 -0.041 0.000 0.859 127 N CB 0.411 38.887 38.487 -0.018 0.000 0.982 127 N HN 0.594 nan 8.380 nan 0.000 0.493 128 E N 0.823 120.941 120.200 -0.137 0.000 2.376 128 E HA 0.134 4.483 4.350 -0.002 0.000 0.266 128 E C 0.093 176.580 176.600 -0.188 0.000 1.009 128 E CA -0.136 56.093 56.400 -0.284 0.000 0.902 128 E CB 0.935 30.252 29.700 -0.637 0.000 0.972 128 E HN 0.006 nan 8.360 nan 0.000 0.439 129 V N 0.996 120.876 119.914 -0.058 0.000 2.495 129 V HA 0.466 4.585 4.120 -0.002 0.000 0.298 129 V C -0.296 175.849 176.094 0.086 0.000 1.031 129 V CA -1.105 61.191 62.300 -0.007 0.000 0.871 129 V CB 1.248 33.075 31.823 0.006 0.000 0.988 129 V HN 0.418 nan 8.190 nan 0.000 0.432 130 I N 4.431 125.019 120.570 0.030 0.000 2.395 130 I HA 0.353 4.522 4.170 -0.002 0.000 0.289 130 I C 1.106 177.213 176.117 -0.017 0.000 1.023 130 I CA 0.426 61.761 61.300 0.058 0.000 1.350 130 I CB 1.396 39.396 38.000 -0.001 0.000 1.409 130 I HN 1.049 nan 8.210 nan 0.000 0.507 131 S N 5.277 120.949 115.700 -0.046 0.000 2.593 131 S HA 0.235 4.704 4.470 -0.002 0.000 0.269 131 S C 1.244 175.739 174.600 -0.175 0.000 1.334 131 S CA -0.767 57.351 58.200 -0.136 0.000 1.015 131 S CB 1.410 64.490 63.200 -0.199 0.000 0.912 131 S HN 0.364 nan 8.310 nan 0.000 0.541 132 V N 2.338 122.130 119.914 -0.204 0.000 2.407 132 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 132 V C 2.480 178.293 176.094 -0.467 0.000 1.055 132 V CA 2.357 64.529 62.300 -0.214 0.000 1.049 132 V CB -1.049 30.751 31.823 -0.038 0.000 0.662 132 V HN 0.976 nan 8.190 nan 0.000 0.455 133 M N 0.369 119.440 119.600 -0.883 0.000 2.117 133 M HA -0.213 4.266 4.480 -0.002 0.000 0.262 133 M C 2.285 178.367 176.300 -0.364 0.000 1.065 133 M CA 2.084 56.762 55.300 -1.037 0.000 1.114 133 M CB -0.444 31.601 32.600 -0.925 0.000 1.361 133 M HN 0.466 nan 8.290 nan 0.000 0.408 134 N N 0.597 119.160 118.700 -0.228 0.000 2.084 134 N HA -0.196 4.543 4.740 -0.002 0.000 0.190 134 N C 1.633 177.101 175.510 -0.070 0.000 1.030 134 N CA 1.669 54.665 53.050 -0.090 0.000 0.849 134 N CB -0.195 38.269 38.487 -0.039 0.000 1.012 134 N HN 0.446 nan 8.380 nan 0.000 0.423 135 R N 0.327 120.772 120.500 -0.092 0.000 2.096 135 R HA -0.009 4.330 4.340 -0.002 0.000 0.235 135 R C 2.351 178.633 176.300 -0.030 0.000 1.127 135 R CA 1.272 57.339 56.100 -0.055 0.000 0.968 135 R CB -0.313 29.951 30.300 -0.059 0.000 0.861 135 R HN 0.255 nan 8.270 nan 0.000 0.440 136 A N 1.527 124.320 122.820 -0.045 0.000 1.902 136 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 136 A C 2.049 179.658 177.584 0.041 0.000 1.181 136 A CA 1.701 53.754 52.037 0.026 0.000 0.623 136 A CB -0.324 18.731 19.000 0.091 0.000 0.818 136 A HN 0.092 nan 8.150 nan 0.000 0.443 137 K N 1.097 121.512 120.400 0.024 0.000 2.026 137 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 137 K C 1.872 178.493 176.600 0.036 0.000 1.048 137 K CA 2.261 58.575 56.287 0.046 0.000 0.929 137 K CB -0.361 32.167 32.500 0.045 0.000 0.713 137 K HN 0.501 nan 8.250 nan 0.000 0.439 138 K N 0.005 120.416 120.400 0.018 0.000 2.152 138 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 138 K C 1.668 178.278 176.600 0.017 0.000 1.048 138 K CA 1.733 58.029 56.287 0.015 0.000 0.933 138 K CB -0.881 31.620 32.500 0.003 0.000 0.721 138 K HN 0.122 nan 8.250 nan 0.000 0.447 139 A N 0.056 122.888 122.820 0.019 0.000 2.259 139 A HA 0.436 4.755 4.320 -0.002 0.000 0.208 139 A C 1.594 179.196 177.584 0.029 0.000 1.201 139 A CA 0.370 52.419 52.037 0.020 0.000 0.824 139 A CB -0.735 18.277 19.000 0.019 0.000 0.838 139 A HN 0.686 nan 8.150 nan 0.000 0.485 140 G N -0.652 108.171 108.800 0.038 0.000 2.175 140 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 140 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 140 G C 0.226 175.162 174.900 0.061 0.000 0.982 140 G CA 0.290 45.417 45.100 0.045 0.000 0.641 140 G HN 0.556 nan 8.290 nan 0.000 0.527 141 K N 0.974 121.418 120.400 0.074 0.000 2.258 141 K HA 0.508 4.827 4.320 -0.002 0.000 0.264 141 K C 0.484 177.163 176.600 0.132 0.000 1.007 141 K CA -0.028 56.325 56.287 0.110 0.000 0.941 141 K CB 0.789 33.366 32.500 0.129 0.000 0.966 141 K HN 0.167 nan 8.250 nan 0.000 0.480 142 S N 0.775 116.575 115.700 0.166 0.000 2.601 142 S HA 0.313 4.782 4.470 -0.002 0.000 0.271 142 S C -0.267 174.471 174.600 0.230 0.000 1.305 142 S CA -0.984 57.306 58.200 0.150 0.000 1.022 142 S CB 1.080 64.347 63.200 0.111 0.000 0.940 142 S HN 0.456 nan 8.310 nan 0.000 0.525 143 V N -0.768 119.262 119.914 0.193 0.000 2.925 143 V HA 1.044 5.163 4.120 -0.002 0.000 0.311 143 V C -0.150 176.082 176.094 0.229 0.000 1.104 143 V CA -0.681 61.782 62.300 0.272 0.000 0.954 143 V CB 1.559 33.519 31.823 0.228 0.000 1.022 143 V HN 0.946 nan 8.190 nan 0.000 0.427 144 G N 1.485 110.460 108.800 0.292 0.000 2.682 144 G HA2 0.666 4.625 3.960 -0.002 0.000 0.300 144 G HA3 0.666 4.625 3.960 -0.002 0.000 0.300 144 G C -1.711 173.377 174.900 0.314 0.000 1.391 144 G CA -0.767 44.470 45.100 0.227 0.000 0.990 144 G HN 1.153 nan 8.290 nan 0.000 0.501 145 V N 1.437 121.517 119.914 0.278 0.000 2.483 145 V HA 0.606 4.725 4.120 -0.002 0.000 0.297 145 V C -0.551 175.743 176.094 0.334 0.000 1.027 145 V CA -0.639 61.885 62.300 0.374 0.000 0.855 145 V CB 1.598 33.584 31.823 0.272 0.000 0.995 145 V HN 0.611 nan 8.190 nan 0.000 0.424 146 V N 3.891 124.048 119.914 0.405 0.000 2.577 146 V HA 0.822 4.941 4.120 -0.002 0.000 0.303 146 V C -0.216 176.056 176.094 0.296 0.000 1.042 146 V CA -0.209 62.258 62.300 0.279 0.000 0.872 146 V CB 2.127 34.058 31.823 0.180 0.000 0.998 146 V HN 0.945 nan 8.190 nan 0.000 0.423 147 T N 1.368 116.080 114.554 0.264 0.000 2.840 147 T HA 0.344 4.692 4.350 -0.002 0.000 0.317 147 T C 0.752 175.549 174.700 0.161 0.000 1.401 147 T CA 0.381 62.615 62.100 0.223 0.000 1.028 147 T CB 2.004 71.068 68.868 0.326 0.000 1.317 147 T HN 0.832 nan 8.240 nan 0.000 0.495 148 T N -0.113 114.493 114.554 0.087 0.000 3.100 148 T HA 0.208 4.557 4.350 -0.002 0.000 0.253 148 T C 1.162 175.871 174.700 0.015 0.000 1.118 148 T CA 0.734 62.862 62.100 0.046 0.000 1.058 148 T CB -0.602 68.259 68.868 -0.012 0.000 0.953 148 T HN 0.843 nan 8.240 nan 0.000 0.515 149 T N -0.171 114.393 114.554 0.015 0.000 2.849 149 T HA 0.477 4.826 4.350 -0.002 0.000 0.276 149 T C 0.155 174.919 174.700 0.108 0.000 0.971 149 T CA -1.133 60.959 62.100 -0.015 0.000 0.949 149 T CB 0.705 69.468 68.868 -0.175 0.000 1.093 149 T HN 0.199 nan 8.240 nan 0.000 0.545 150 R N 0.590 121.167 120.500 0.129 0.000 2.500 150 R HA 0.079 4.418 4.340 -0.002 0.000 0.281 150 R C 1.725 178.186 176.300 0.268 0.000 0.953 150 R CA 0.429 56.661 56.100 0.220 0.000 1.108 150 R CB 0.104 30.563 30.300 0.264 0.000 0.901 150 R HN 0.643 nan 8.270 nan 0.000 0.410 151 V N 0.777 120.836 119.914 0.242 0.000 3.078 151 V HA -0.188 3.931 4.120 -0.002 0.000 0.265 151 V C 0.981 177.269 176.094 0.322 0.000 1.122 151 V CA 1.246 63.697 62.300 0.252 0.000 1.141 151 V CB -0.274 31.645 31.823 0.159 0.000 0.735 151 V HN 0.688 nan 8.190 nan 0.000 0.498 152 Q N -0.897 119.100 119.800 0.328 0.000 2.319 152 Q HA 0.257 4.596 4.340 -0.002 0.000 0.202 152 Q C 1.012 177.231 176.000 0.366 0.000 0.896 152 Q CA 0.019 56.028 55.803 0.342 0.000 0.942 152 Q CB -0.222 28.689 28.738 0.288 0.000 1.083 152 Q HN 0.792 nan 8.270 nan 0.000 0.510 153 H N -0.518 118.721 119.070 0.281 0.000 2.730 153 H HA 0.155 4.710 4.556 -0.001 0.000 0.376 153 H C 1.014 176.435 175.328 0.155 0.000 1.299 153 H CA 0.495 56.727 56.048 0.307 0.000 1.447 153 H CB 1.098 31.017 29.762 0.261 0.000 1.493 153 H HN 0.240 nan 8.280 nan 0.000 0.619 154 A N 2.276 125.055 122.820 -0.069 0.000 1.883 154 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 154 A C 2.542 180.120 177.584 -0.010 0.000 1.186 154 A CA 2.019 54.003 52.037 -0.088 0.000 0.624 154 A CB -0.735 18.196 19.000 -0.115 0.000 0.822 154 A HN 0.705 nan 8.150 nan 0.000 0.444 155 S N 0.399 116.208 115.700 0.181 0.000 2.343 155 S HA -0.091 4.378 4.470 -0.002 0.000 0.219 155 S C -0.212 174.336 174.600 -0.086 0.000 1.033 155 S CA 1.521 59.859 58.200 0.230 0.000 1.014 155 S CB -1.356 62.156 63.200 0.520 0.000 0.915 155 S HN 0.595 nan 8.310 nan 0.000 0.435 156 P HA -0.009 nan 4.420 nan 0.000 0.218 156 P C 1.250 178.271 177.300 -0.466 0.000 1.149 156 P CA 1.462 64.306 63.100 -0.427 0.000 0.817 156 P CB -0.174 31.584 31.700 0.096 0.000 0.785 157 A N 0.519 123.078 122.820 -0.434 0.000 2.019 157 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 157 A C 2.572 179.628 177.584 -0.879 0.000 1.164 157 A CA 1.810 53.299 52.037 -0.913 0.000 0.644 157 A CB -1.919 16.791 19.000 -0.483 0.000 0.805 157 A HN 0.299 nan 8.150 nan 0.000 0.449 158 G N -0.292 108.170 108.800 -0.563 0.000 2.462 158 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.220 158 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.220 158 G C 1.637 176.256 174.900 -0.470 0.000 1.121 158 G CA 1.889 46.703 45.100 -0.476 0.000 0.758 158 G HN 0.715 nan 8.290 nan 0.000 0.559 159 T N -2.156 112.096 114.554 -0.503 0.000 3.023 159 T HA 0.009 4.358 4.350 -0.002 0.000 0.266 159 T C 1.896 176.471 174.700 -0.207 0.000 1.093 159 T CA 1.365 63.276 62.100 -0.314 0.000 1.129 159 T CB -0.303 68.443 68.868 -0.203 0.000 0.899 159 T HN 0.699 nan 8.240 nan 0.000 0.491 160 Y N -0.249 119.897 120.300 -0.257 0.000 2.435 160 Y HA 0.810 5.359 4.550 -0.002 0.000 0.270 160 Y C 0.699 176.391 175.900 -0.346 0.000 1.093 160 Y CA -0.994 56.972 58.100 -0.224 0.000 1.226 160 Y CB 0.027 38.414 38.460 -0.122 0.000 1.289 160 Y HN 0.312 nan 8.280 nan 0.000 0.529 161 A N 1.469 123.861 122.820 -0.712 0.000 2.281 161 A HA 0.729 5.048 4.320 -0.002 0.000 0.329 161 A C -1.220 175.883 177.584 -0.802 0.000 1.122 161 A CA -0.563 51.142 52.037 -0.553 0.000 0.850 161 A CB 0.451 19.163 19.000 -0.480 0.000 1.207 161 A HN 0.484 nan 8.150 nan 0.000 0.495 162 H N 0.213 119.237 119.070 -0.077 0.000 3.013 162 H HA 0.567 5.121 4.556 -0.002 0.000 0.326 162 H C -1.141 174.157 175.328 -0.050 0.000 0.973 162 H CA -0.165 55.839 56.048 -0.073 0.000 1.369 162 H CB 1.598 31.334 29.762 -0.042 0.000 1.598 162 H HN 0.655 nan 8.280 nan 0.000 0.518 163 T N 1.085 115.633 114.554 -0.009 0.000 2.982 163 T HA 0.171 4.520 4.350 -0.002 0.000 0.321 163 T C 0.970 175.583 174.700 -0.144 0.000 1.229 163 T CA -0.559 61.515 62.100 -0.043 0.000 1.044 163 T CB 1.239 70.071 68.868 -0.060 0.000 1.184 163 T HN 0.330 nan 8.240 nan 0.000 0.477 164 V N 1.522 121.309 119.914 -0.211 0.000 3.510 164 V HA 0.438 4.557 4.120 -0.002 0.000 0.270 164 V C 0.602 176.369 176.094 -0.546 0.000 1.201 164 V CA 0.522 62.647 62.300 -0.292 0.000 1.166 164 V CB -0.759 30.910 31.823 -0.256 0.000 0.825 164 V HN 0.682 nan 8.190 nan 0.000 0.484 165 N N 1.168 119.378 118.700 -0.816 0.000 2.594 165 N HA 0.247 4.985 4.740 -0.002 0.000 0.280 165 N C 1.037 176.121 175.510 -0.710 0.000 1.156 165 N CA -0.304 52.148 53.050 -0.996 0.000 0.831 165 N CB 1.781 38.948 38.487 -2.200 0.000 1.379 165 N HN 0.482 nan 8.380 nan 0.000 0.536 166 R N 1.911 122.173 120.500 -0.396 0.000 2.211 166 R HA -0.021 4.318 4.340 -0.002 0.000 0.240 166 R C 0.213 176.146 176.300 -0.611 0.000 1.144 166 R CA 1.093 56.947 56.100 -0.410 0.000 0.992 166 R CB -0.160 29.943 30.300 -0.328 0.000 0.869 166 R HN 0.272 nan 8.270 nan 0.000 0.462 167 N N 0.067 118.441 118.700 -0.543 0.000 2.515 167 N HA -0.073 4.666 4.740 -0.002 0.000 0.185 167 N C -0.454 174.774 175.510 -0.470 0.000 1.109 167 N CA 0.536 53.248 53.050 -0.563 0.000 0.903 167 N CB 0.069 38.458 38.487 -0.165 0.000 0.969 167 N HN 0.317 nan 8.380 nan 0.000 0.450 168 W N 1.627 122.621 121.300 -0.509 0.000 1.395 168 W HA 0.203 4.861 4.660 -0.003 0.000 0.451 168 W C 0.494 176.795 176.519 -0.363 0.000 0.619 168 W CA -1.259 55.884 57.345 -0.337 0.000 2.212 168 W CB -1.372 27.960 29.460 -0.213 0.000 1.537 168 W HN 0.069 nan 8.180 nan 0.000 0.275 169 Y N 0.471 120.717 120.300 -0.090 0.000 2.163 169 Y HA -0.171 4.379 4.550 -0.001 0.000 0.288 169 Y C 1.901 177.615 175.900 -0.310 0.000 1.136 169 Y CA 1.540 59.377 58.100 -0.439 0.000 1.147 169 Y CB -0.581 37.151 38.460 -1.214 0.000 0.987 169 Y HN 0.034 nan 8.280 nan 0.000 0.509 170 S N -0.985 114.725 115.700 0.016 0.000 2.704 170 S HA 0.201 4.670 4.470 -0.002 0.000 0.296 170 S C 0.545 175.161 174.600 0.027 0.000 1.138 170 S CA -0.305 57.950 58.200 0.093 0.000 0.875 170 S CB 1.651 65.011 63.200 0.266 0.000 1.151 170 S HN 0.307 nan 8.310 nan 0.000 0.500 171 D N 0.951 121.352 120.400 0.003 0.000 2.218 171 D HA -0.100 4.539 4.640 -0.002 0.000 0.204 171 D C 1.839 178.096 176.300 -0.070 0.000 0.976 171 D CA 1.408 55.367 54.000 -0.068 0.000 0.853 171 D CB -0.908 39.858 40.800 -0.056 0.000 0.939 171 D HN 0.665 nan 8.370 nan 0.000 0.481 172 A N 0.984 123.807 122.820 0.005 0.000 2.024 172 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 172 A C 1.735 179.322 177.584 0.005 0.000 1.164 172 A CA 1.633 53.682 52.037 0.020 0.000 0.643 172 A CB -0.238 18.810 19.000 0.080 0.000 0.806 172 A HN 0.128 nan 8.150 nan 0.000 0.451 173 D N -0.794 119.606 120.400 -0.001 0.000 2.346 173 D HA 0.105 4.744 4.640 -0.002 0.000 0.206 173 D C 0.152 176.327 176.300 -0.207 0.000 1.001 173 D CA 0.333 54.342 54.000 0.015 0.000 0.871 173 D CB 0.175 41.056 40.800 0.136 0.000 0.943 173 D HN 0.186 nan 8.370 nan 0.000 0.518 174 V N 3.544 123.186 119.914 -0.452 0.000 2.432 174 V HA 0.168 4.287 4.120 -0.002 0.000 0.271 174 V C -2.058 173.720 176.094 -0.527 0.000 1.046 174 V CA -1.516 60.227 62.300 -0.928 0.000 0.945 174 V CB 1.109 32.397 31.823 -0.891 0.000 0.992 174 V HN -0.112 nan 8.190 nan 0.000 0.471 175 P HA 0.092 nan 4.420 nan 0.000 0.267 175 P C 0.755 177.918 177.300 -0.228 0.000 1.200 175 P CA 0.095 63.060 63.100 -0.226 0.000 0.772 175 P CB 0.726 32.349 31.700 -0.128 0.000 0.855 176 A N 2.750 125.484 122.820 -0.142 0.000 1.917 176 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 176 A C 2.196 179.709 177.584 -0.118 0.000 1.182 176 A CA 2.573 54.538 52.037 -0.120 0.000 0.633 176 A CB -1.806 17.148 19.000 -0.077 0.000 0.819 176 A HN 0.641 nan 8.150 nan 0.000 0.448 177 S N 0.058 115.698 115.700 -0.100 0.000 2.382 177 S HA 0.029 4.498 4.470 -0.002 0.000 0.228 177 S C 2.072 176.612 174.600 -0.100 0.000 1.027 177 S CA 1.392 59.545 58.200 -0.078 0.000 0.991 177 S CB -0.708 62.463 63.200 -0.048 0.000 0.823 177 S HN 0.964 nan 8.310 nan 0.000 0.469 178 A N 2.297 125.019 122.820 -0.164 0.000 1.929 178 A HA 0.060 4.379 4.320 -0.002 0.000 0.216 178 A C 2.404 179.847 177.584 -0.234 0.000 1.176 178 A CA 0.955 52.862 52.037 -0.217 0.000 0.628 178 A CB -0.512 18.207 19.000 -0.467 0.000 0.816 178 A HN 0.523 nan 8.150 nan 0.000 0.444 179 R N 0.085 120.433 120.500 -0.255 0.000 2.073 179 R HA -0.184 4.155 4.340 -0.002 0.000 0.234 179 R C 2.536 178.766 176.300 -0.117 0.000 1.134 179 R CA 1.689 57.672 56.100 -0.193 0.000 0.952 179 R CB -0.475 29.717 30.300 -0.180 0.000 0.850 179 R HN 0.883 nan 8.270 nan 0.000 0.433 180 Q N 0.755 120.496 119.800 -0.098 0.000 2.124 180 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 180 Q C 1.091 177.060 176.000 -0.053 0.000 0.977 180 Q CA 1.442 57.206 55.803 -0.065 0.000 0.850 180 Q CB -0.264 28.441 28.738 -0.054 0.000 0.901 180 Q HN 0.446 nan 8.270 nan 0.000 0.429 181 E N 0.565 120.732 120.200 -0.056 0.000 2.511 181 E HA 0.055 4.404 4.350 -0.002 0.000 0.196 181 E C 0.542 177.125 176.600 -0.028 0.000 1.066 181 E CA 0.251 56.630 56.400 -0.034 0.000 0.871 181 E CB 0.027 29.713 29.700 -0.023 0.000 0.863 181 E HN 0.651 nan 8.360 nan 0.000 0.520 182 G N 0.918 109.692 108.800 -0.043 0.000 2.136 182 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.242 182 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.242 182 G C 0.176 175.068 174.900 -0.014 0.000 0.989 182 G CA -0.109 44.973 45.100 -0.029 0.000 0.682 182 G HN 0.334 nan 8.290 nan 0.000 0.522 183 c N 1.934 120.519 118.600 -0.024 0.000 2.520 183 c HA 0.424 4.993 4.570 -0.002 0.000 0.369 183 c C 1.095 175.176 174.090 -0.015 0.000 1.244 183 c CA -0.395 55.953 56.329 0.032 0.000 1.677 183 c CB -0.596 41.991 42.510 0.128 0.000 2.324 183 c HN 0.577 nan 8.230 nan 0.000 0.557 184 Q N 3.072 122.893 119.800 0.035 0.000 2.327 184 Q HA 0.169 4.508 4.340 -0.002 0.000 0.254 184 Q C 0.472 176.504 176.000 0.054 0.000 0.952 184 Q CA 0.080 55.894 55.803 0.019 0.000 0.884 184 Q CB 0.937 29.699 28.738 0.039 0.000 1.224 184 Q HN 0.721 nan 8.270 nan 0.000 0.422 185 D N 1.856 122.262 120.400 0.009 0.000 2.378 185 D HA -0.066 4.573 4.640 -0.002 0.000 0.238 185 D C 0.720 177.066 176.300 0.077 0.000 1.180 185 D CA -0.003 54.024 54.000 0.045 0.000 0.895 185 D CB 1.071 41.871 40.800 0.000 0.000 1.192 185 D HN 0.500 nan 8.370 nan 0.000 0.438 186 I N 1.005 121.624 120.570 0.082 0.000 2.286 186 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 186 I C 2.730 178.941 176.117 0.157 0.000 1.115 186 I CA 1.514 62.885 61.300 0.118 0.000 1.392 186 I CB -0.382 37.658 38.000 0.066 0.000 1.065 186 I HN 0.563 nan 8.210 nan 0.000 0.418 187 A N 0.489 123.367 122.820 0.098 0.000 1.908 187 A HA -0.221 4.097 4.320 -0.002 0.000 0.218 187 A C 2.403 179.996 177.584 0.015 0.000 1.181 187 A CA 2.541 54.617 52.037 0.066 0.000 0.627 187 A CB -1.125 17.929 19.000 0.089 0.000 0.818 187 A HN 0.389 nan 8.150 nan 0.000 0.445 188 T N 0.161 114.731 114.554 0.027 0.000 2.708 188 T HA -0.186 4.163 4.350 -0.002 0.000 0.266 188 T C 2.053 176.773 174.700 0.033 0.000 1.037 188 T CA 1.714 63.823 62.100 0.015 0.000 1.146 188 T CB -0.318 68.559 68.868 0.015 0.000 0.865 188 T HN 0.625 nan 8.240 nan 0.000 0.435 189 Q N 0.293 120.142 119.800 0.082 0.000 2.135 189 Q HA -0.081 4.258 4.340 -0.002 0.000 0.204 189 Q C 2.390 178.433 176.000 0.072 0.000 0.981 189 Q CA 0.997 56.878 55.803 0.131 0.000 0.856 189 Q CB -0.463 28.397 28.738 0.203 0.000 0.902 189 Q HN 0.357 nan 8.270 nan 0.000 0.425 190 L N 1.357 122.537 121.223 -0.071 0.000 2.043 190 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 190 L C 2.083 178.762 176.870 -0.319 0.000 1.075 190 L CA 1.769 56.247 54.840 -0.604 0.000 0.752 190 L CB -0.334 41.428 42.059 -0.495 0.000 0.891 190 L HN 0.367 nan 8.230 nan 0.000 0.432 191 I N -4.817 115.690 120.570 -0.104 0.000 3.427 191 I HA 0.099 4.268 4.170 -0.002 0.000 0.288 191 I C 1.587 177.779 176.117 0.126 0.000 1.249 191 I CA 0.923 62.287 61.300 0.107 0.000 1.421 191 I CB -0.084 38.006 38.000 0.150 0.000 1.086 191 I HN 0.077 nan 8.210 nan 0.000 0.448 192 S N 0.899 116.633 115.700 0.057 0.000 2.545 192 S HA 0.135 4.604 4.470 -0.002 0.000 0.232 192 S C 1.556 176.193 174.600 0.062 0.000 1.070 192 S CA 0.102 58.336 58.200 0.056 0.000 0.923 192 S CB -0.171 63.055 63.200 0.044 0.000 0.806 192 S HN 0.372 nan 8.310 nan 0.000 0.506 193 N N 2.067 120.814 118.700 0.079 0.000 2.142 193 N HA 0.065 4.804 4.740 -0.002 0.000 0.186 193 N C 0.595 176.159 175.510 0.090 0.000 1.023 193 N CA 1.096 54.209 53.050 0.105 0.000 0.852 193 N CB -0.162 38.418 38.487 0.155 0.000 0.998 193 N HN 0.589 nan 8.380 nan 0.000 0.424 194 M N -2.570 117.080 119.600 0.083 0.000 2.644 194 M HA 0.382 4.861 4.480 -0.002 0.000 0.273 194 M C -1.780 174.579 176.300 0.098 0.000 1.253 194 M CA -1.009 54.339 55.300 0.080 0.000 0.852 194 M CB 2.014 34.663 32.600 0.082 0.000 1.708 194 M HN -0.316 nan 8.290 nan 0.000 0.471 195 D N 1.531 121.993 120.400 0.103 0.000 2.343 195 D HA 0.546 5.185 4.640 -0.002 0.000 0.255 195 D C -1.345 175.075 176.300 0.199 0.000 1.187 195 D CA 0.146 54.239 54.000 0.155 0.000 0.875 195 D CB 0.537 41.419 40.800 0.137 0.000 1.136 195 D HN 0.587 nan 8.370 nan 0.000 0.469 196 I N 3.399 124.148 120.570 0.298 0.000 2.418 196 I HA 0.194 4.363 4.170 -0.002 0.000 0.287 196 I C 0.359 176.697 176.117 0.369 0.000 1.008 196 I CA -0.617 60.839 61.300 0.260 0.000 1.104 196 I CB 2.000 40.098 38.000 0.164 0.000 1.264 196 I HN 0.359 nan 8.210 nan 0.000 0.438 197 D N 3.661 124.172 120.400 0.184 0.000 2.162 197 D HA 0.001 4.640 4.640 -0.002 0.000 0.203 197 D C 0.011 176.395 176.300 0.140 0.000 0.967 197 D CA 1.290 55.286 54.000 -0.006 0.000 0.840 197 D CB 0.363 41.080 40.800 -0.138 0.000 0.972 197 D HN 0.147 nan 8.370 nan 0.000 0.482 198 V N 1.208 121.213 119.914 0.153 0.000 2.569 198 V HA 0.387 4.506 4.120 -0.002 0.000 0.301 198 V C -0.837 175.326 176.094 0.115 0.000 1.044 198 V CA -0.674 61.707 62.300 0.134 0.000 0.874 198 V CB 2.230 34.104 31.823 0.085 0.000 1.002 198 V HN -0.016 nan 8.190 nan 0.000 0.424 199 I N 6.252 126.852 120.570 0.050 0.000 2.468 199 I HA 0.545 4.714 4.170 -0.002 0.000 0.284 199 I C -1.010 175.118 176.117 0.017 0.000 1.038 199 I CA -0.230 61.066 61.300 -0.006 0.000 1.083 199 I CB 1.636 39.516 38.000 -0.200 0.000 1.223 199 I HN 0.340 nan 8.210 nan 0.000 0.443 200 L N 6.157 127.451 121.223 0.118 0.000 2.438 200 L HA 0.937 5.276 4.340 -0.002 0.000 0.270 200 L C 0.216 177.240 176.870 0.257 0.000 0.972 200 L CA -0.348 54.618 54.840 0.210 0.000 0.831 200 L CB 1.971 44.208 42.059 0.297 0.000 1.273 200 L HN 0.818 nan 8.230 nan 0.000 0.405 201 G N 1.596 110.568 108.800 0.286 0.000 2.455 201 G HA2 0.389 4.348 3.960 -0.002 0.000 0.223 201 G HA3 0.389 4.348 3.960 -0.002 0.000 0.223 201 G C -0.835 174.212 174.900 0.246 0.000 1.226 201 G CA -0.029 45.249 45.100 0.298 0.000 0.948 201 G HN 0.793 nan 8.290 nan 0.000 0.478 202 G N -1.983 106.935 108.800 0.197 0.000 2.583 202 G HA2 0.645 4.604 3.960 -0.002 0.000 0.280 202 G HA3 0.645 4.604 3.960 -0.002 0.000 0.280 202 G C 1.005 175.991 174.900 0.143 0.000 1.376 202 G CA 0.622 45.819 45.100 0.163 0.000 1.043 202 G HN 2.385 nan 8.290 nan 0.000 0.538 203 G N -1.419 107.453 108.800 0.119 0.000 2.141 203 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.195 203 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.195 203 G C 1.102 176.053 174.900 0.084 0.000 1.012 203 G CA 0.587 45.774 45.100 0.144 0.000 0.696 203 G HN 0.631 nan 8.290 nan 0.000 0.508 204 R N 0.555 121.100 120.500 0.075 0.000 2.091 204 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 204 R C 2.823 179.210 176.300 0.145 0.000 1.136 204 R CA 1.920 58.129 56.100 0.183 0.000 0.959 204 R CB -0.279 30.154 30.300 0.221 0.000 0.856 204 R HN 0.697 nan 8.270 nan 0.000 0.437 205 K N -0.264 120.070 120.400 -0.111 0.000 2.147 205 K HA -0.169 4.150 4.320 -0.002 0.000 0.205 205 K C 1.392 177.921 176.600 -0.118 0.000 1.049 205 K CA 1.601 57.797 56.287 -0.152 0.000 0.936 205 K CB -0.364 31.929 32.500 -0.344 0.000 0.722 205 K HN 0.320 nan 8.250 nan 0.000 0.446 206 Y N 0.583 120.927 120.300 0.075 0.000 2.616 206 Y HA 0.074 4.623 4.550 -0.002 0.000 0.296 206 Y C 1.990 177.856 175.900 -0.056 0.000 1.154 206 Y CA -0.099 58.025 58.100 0.039 0.000 1.325 206 Y CB 0.041 38.544 38.460 0.071 0.000 1.007 206 Y HN 0.021 nan 8.280 nan 0.000 0.542 207 M N -1.141 118.412 119.600 -0.078 0.000 2.465 207 M HA 0.165 4.644 4.480 -0.002 0.000 0.249 207 M C -0.758 175.112 176.300 -0.716 0.000 1.130 207 M CA 0.519 55.537 55.300 -0.469 0.000 1.067 207 M CB -0.413 31.707 32.600 -0.801 0.000 1.394 207 M HN -0.001 nan 8.290 nan 0.000 0.483 208 F N 0.882 120.817 119.950 -0.026 0.000 2.577 208 F HA 0.474 5.000 4.527 -0.002 0.000 0.318 208 F C 0.749 176.533 175.800 -0.028 0.000 1.065 208 F CA -1.552 56.421 58.000 -0.044 0.000 0.929 208 F CB 0.925 39.884 39.000 -0.068 0.000 1.237 208 F HN -0.009 nan 8.300 nan 0.000 0.468 209 R N 1.844 122.443 120.500 0.164 0.000 2.643 209 R HA 0.345 4.684 4.340 -0.002 0.000 0.270 209 R C 0.003 176.340 176.300 0.062 0.000 1.061 209 R CA -0.639 55.508 56.100 0.078 0.000 1.107 209 R CB 0.540 30.869 30.300 0.047 0.000 0.999 209 R HN 0.841 nan 8.270 nan 0.000 0.460 210 M N 2.524 122.145 119.600 0.036 0.000 2.240 210 M HA -0.033 4.446 4.480 -0.002 0.000 0.346 210 M C 0.861 177.150 176.300 -0.019 0.000 1.236 210 M CA 2.543 57.850 55.300 0.012 0.000 0.986 210 M CB 0.189 32.794 32.600 0.008 0.000 1.786 210 M HN 1.081 nan 8.290 nan 0.000 0.457 211 G N 2.543 111.313 108.800 -0.050 0.000 2.195 211 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.246 211 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.246 211 G C 0.112 174.948 174.900 -0.106 0.000 0.984 211 G CA 0.294 45.334 45.100 -0.099 0.000 0.633 211 G HN 0.733 nan 8.290 nan 0.000 0.525 212 T N 3.981 118.492 114.554 -0.070 0.000 2.752 212 T HA 0.486 4.835 4.350 -0.002 0.000 0.295 212 T C -2.091 172.516 174.700 -0.154 0.000 0.923 212 T CA -0.466 61.567 62.100 -0.111 0.000 1.112 212 T CB 1.594 70.410 68.868 -0.086 0.000 0.884 212 T HN 0.162 nan 8.240 nan 0.000 0.525 213 P HA 0.127 nan 4.420 nan 0.000 0.268 213 P C -0.165 177.003 177.300 -0.219 0.000 1.204 213 P CA -0.381 62.630 63.100 -0.149 0.000 0.768 213 P CB 0.395 32.016 31.700 -0.132 0.000 0.842 214 D N 4.011 124.320 120.400 -0.151 0.000 2.424 214 D HA 0.015 4.654 4.640 -0.002 0.000 0.244 214 D C -1.012 175.092 176.300 -0.325 0.000 1.134 214 D CA -1.406 52.475 54.000 -0.198 0.000 0.881 214 D CB 0.529 41.324 40.800 -0.008 0.000 1.191 214 D HN 0.240 nan 8.370 nan 0.000 0.445 215 P HA -0.138 nan 4.420 nan 0.000 0.222 215 P C 0.700 177.493 177.300 -0.846 0.000 1.147 215 P CA 1.057 63.633 63.100 -0.874 0.000 0.790 215 P CB 0.281 30.970 31.700 -1.685 0.000 0.780 216 E N -1.417 118.382 120.200 -0.669 0.000 2.307 216 E HA -0.016 4.332 4.350 -0.002 0.000 0.195 216 E C 0.017 176.192 176.600 -0.709 0.000 0.975 216 E CA 0.187 56.220 56.400 -0.611 0.000 0.878 216 E CB 0.293 29.661 29.700 -0.553 0.000 0.845 216 E HN 0.217 nan 8.360 nan 0.000 0.488 217 Y N -0.048 120.190 120.300 -0.103 0.000 2.480 217 Y HA 0.287 4.836 4.550 -0.002 0.000 0.356 217 Y C -2.034 173.837 175.900 -0.049 0.000 0.922 217 Y CA -1.930 56.139 58.100 -0.052 0.000 1.146 217 Y CB 1.112 39.554 38.460 -0.031 0.000 1.185 217 Y HN 0.093 nan 8.280 nan 0.000 0.624 218 P HA -0.134 nan 4.420 nan 0.000 0.225 218 P C 0.484 177.852 177.300 0.112 0.000 1.148 218 P CA 1.455 64.566 63.100 0.018 0.000 0.779 218 P CB 0.396 32.072 31.700 -0.040 0.000 0.780 219 D N -1.532 118.929 120.400 0.101 0.000 2.340 219 D HA 0.018 4.657 4.640 -0.002 0.000 0.217 219 D C -0.126 176.176 176.300 0.004 0.000 1.081 219 D CA -0.019 54.023 54.000 0.071 0.000 0.842 219 D CB -0.444 40.370 40.800 0.024 0.000 0.934 219 D HN 0.018 nan 8.370 nan 0.000 0.511 220 D N 0.194 120.646 120.400 0.087 0.000 2.461 220 D HA 0.044 4.683 4.640 -0.002 0.000 0.240 220 D C 0.400 176.790 176.300 0.151 0.000 1.094 220 D CA -0.736 53.280 54.000 0.028 0.000 0.868 220 D CB 0.345 41.148 40.800 0.006 0.000 1.062 220 D HN -0.203 nan 8.370 nan 0.000 0.530 221 Y N 1.546 121.835 120.300 -0.018 0.000 2.274 221 Y HA -0.180 4.369 4.550 -0.002 0.000 0.290 221 Y C 2.579 178.461 175.900 -0.029 0.000 1.145 221 Y CA 1.125 59.212 58.100 -0.022 0.000 1.203 221 Y CB -1.144 37.305 38.460 -0.018 0.000 0.984 221 Y HN 0.452 nan 8.280 nan 0.000 0.533 222 S N -0.457 115.312 115.700 0.115 0.000 2.469 222 S HA -0.161 4.308 4.470 -0.002 0.000 0.238 222 S C 1.445 176.042 174.600 -0.005 0.000 0.998 222 S CA 0.942 59.164 58.200 0.037 0.000 0.957 222 S CB -0.218 62.981 63.200 -0.003 0.000 0.764 222 S HN 0.375 nan 8.310 nan 0.000 0.514 223 Q N 1.171 120.967 119.800 -0.006 0.000 2.360 223 Q HA 0.345 4.684 4.340 -0.002 0.000 0.202 223 Q C 1.153 177.143 176.000 -0.017 0.000 0.915 223 Q CA 0.483 56.264 55.803 -0.038 0.000 0.943 223 Q CB -0.436 28.279 28.738 -0.038 0.000 1.064 223 Q HN 0.644 nan 8.270 nan 0.000 0.511 224 G N 0.084 108.884 108.800 0.001 0.000 2.653 224 G HA2 0.361 4.320 3.960 -0.002 0.000 0.265 224 G HA3 0.361 4.320 3.960 -0.002 0.000 0.265 224 G C 0.228 175.119 174.900 -0.016 0.000 1.237 224 G CA -0.057 45.030 45.100 -0.022 0.000 0.946 224 G HN 0.208 nan 8.290 nan 0.000 0.522 225 G N -1.639 107.166 108.800 0.009 0.000 2.474 225 G HA2 0.333 4.292 3.960 -0.002 0.000 0.233 225 G HA3 0.333 4.292 3.960 -0.002 0.000 0.233 225 G C 1.085 176.015 174.900 0.050 0.000 1.278 225 G CA 0.703 45.852 45.100 0.081 0.000 0.861 225 G HN 1.085 nan 8.290 nan 0.000 0.567 226 T N -1.052 113.546 114.554 0.073 0.000 2.985 226 T HA 0.203 4.552 4.350 -0.002 0.000 0.254 226 T C 1.041 175.794 174.700 0.089 0.000 1.021 226 T CA -0.320 61.834 62.100 0.089 0.000 0.957 226 T CB 0.232 69.199 68.868 0.165 0.000 1.047 226 T HN 0.451 nan 8.240 nan 0.000 0.511 227 R N 0.975 121.524 120.500 0.081 0.000 2.543 227 R HA 0.392 4.731 4.340 -0.002 0.000 0.277 227 R C 0.681 177.000 176.300 0.031 0.000 1.074 227 R CA -0.189 55.944 56.100 0.057 0.000 1.076 227 R CB 0.788 31.111 30.300 0.038 0.000 0.993 227 R HN 0.293 nan 8.270 nan 0.000 0.459 228 L N 1.602 122.834 121.223 0.015 0.000 2.590 228 L HA 0.006 4.345 4.340 -0.002 0.000 0.227 228 L C 0.937 177.801 176.870 -0.008 0.000 1.099 228 L CA 0.305 55.145 54.840 0.001 0.000 0.872 228 L CB -0.096 41.958 42.059 -0.009 0.000 1.088 228 L HN 0.662 nan 8.230 nan 0.000 0.479 229 D N -0.413 119.981 120.400 -0.010 0.000 2.328 229 D HA 0.048 4.687 4.640 -0.002 0.000 0.221 229 D C 1.497 177.791 176.300 -0.011 0.000 1.072 229 D CA 0.617 54.608 54.000 -0.016 0.000 0.850 229 D CB 0.156 40.942 40.800 -0.023 0.000 0.922 229 D HN 0.171 nan 8.370 nan 0.000 0.516 230 G N 0.325 109.123 108.800 -0.004 0.000 2.189 230 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.267 230 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.267 230 G C 0.172 175.072 174.900 0.001 0.000 0.975 230 G CA 0.425 45.526 45.100 0.001 0.000 0.644 230 G HN 0.479 nan 8.290 nan 0.000 0.537 231 K N 0.321 120.716 120.400 -0.010 0.000 2.218 231 K HA 0.327 4.646 4.320 -0.002 0.000 0.276 231 K C -0.134 176.442 176.600 -0.040 0.000 1.022 231 K CA -0.622 55.651 56.287 -0.024 0.000 0.946 231 K CB 0.628 33.107 32.500 -0.036 0.000 1.000 231 K HN 0.111 nan 8.250 nan 0.000 0.468 232 N N 3.950 122.622 118.700 -0.047 0.000 2.609 232 N HA 0.108 4.846 4.740 -0.002 0.000 0.234 232 N C 0.459 175.860 175.510 -0.181 0.000 1.001 232 N CA -0.111 52.877 53.050 -0.103 0.000 0.926 232 N CB 0.539 39.039 38.487 0.021 0.000 1.130 232 N HN 0.560 nan 8.380 nan 0.000 0.510 233 L N 2.329 123.374 121.223 -0.296 0.000 2.217 233 L HA -0.070 4.269 4.340 -0.002 0.000 0.211 233 L C 1.921 178.663 176.870 -0.212 0.000 1.107 233 L CA 0.566 55.276 54.840 -0.215 0.000 0.783 233 L CB -0.035 41.896 42.059 -0.214 0.000 0.919 233 L HN 0.323 nan 8.230 nan 0.000 0.442 234 V N -0.115 119.550 119.914 -0.415 0.000 2.307 234 V HA -0.332 3.787 4.120 -0.002 0.000 0.245 234 V C 2.500 178.551 176.094 -0.071 0.000 1.045 234 V CA 1.991 64.088 62.300 -0.338 0.000 1.024 234 V CB -0.499 30.901 31.823 -0.705 0.000 0.651 234 V HN 0.522 nan 8.190 nan 0.000 0.449 235 Q N -0.078 119.679 119.800 -0.070 0.000 2.096 235 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 235 Q C 2.233 178.248 176.000 0.024 0.000 0.982 235 Q CA 2.178 57.986 55.803 0.009 0.000 0.850 235 Q CB -0.120 28.627 28.738 0.015 0.000 0.901 235 Q HN 0.724 nan 8.270 nan 0.000 0.422 236 E N -0.530 119.676 120.200 0.009 0.000 2.058 236 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 236 E C 1.550 178.184 176.600 0.055 0.000 0.997 236 E CA 1.246 57.657 56.400 0.017 0.000 0.801 236 E CB -0.335 29.368 29.700 0.004 0.000 0.746 236 E HN 0.511 nan 8.360 nan 0.000 0.450 237 W N 1.627 122.867 121.300 -0.099 0.000 2.355 237 W HA -0.156 4.503 4.660 -0.002 0.000 0.309 237 W C 1.880 178.356 176.519 -0.071 0.000 1.206 237 W CA 1.332 58.626 57.345 -0.086 0.000 1.284 237 W CB -0.271 29.136 29.460 -0.089 0.000 1.145 237 W HN -0.045 nan 8.180 nan 0.000 0.502 238 L N 0.354 121.662 121.223 0.140 0.000 2.046 238 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 238 L C 2.662 179.457 176.870 -0.126 0.000 1.077 238 L CA 1.454 56.289 54.840 -0.008 0.000 0.747 238 L CB -1.364 40.770 42.059 0.125 0.000 0.896 238 L HN 0.089 nan 8.230 nan 0.000 0.432 239 A N -0.454 122.319 122.820 -0.077 0.000 2.015 239 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 239 A C 2.282 179.783 177.584 -0.138 0.000 1.163 239 A CA 1.357 53.344 52.037 -0.082 0.000 0.646 239 A CB -0.311 18.662 19.000 -0.046 0.000 0.806 239 A HN 0.286 nan 8.150 nan 0.000 0.448 240 K N -0.603 119.674 120.400 -0.206 0.000 2.432 240 K HA -0.010 4.309 4.320 -0.002 0.000 0.196 240 K C -0.295 176.111 176.600 -0.324 0.000 1.038 240 K CA 0.463 56.604 56.287 -0.244 0.000 0.986 240 K CB 0.067 32.408 32.500 -0.265 0.000 0.782 240 K HN 0.549 nan 8.250 nan 0.000 0.485 241 R N 0.662 120.926 120.500 -0.394 0.000 2.515 241 R HA 0.182 4.521 4.340 -0.002 0.000 0.291 241 R C -1.051 175.069 176.300 -0.299 0.000 1.046 241 R CA -0.671 55.145 56.100 -0.473 0.000 0.914 241 R CB 1.400 31.154 30.300 -0.911 0.000 1.191 241 R HN -0.059 nan 8.270 nan 0.000 0.435 242 Q N 1.337 121.023 119.800 -0.190 0.000 2.314 242 Q HA 0.257 4.596 4.340 -0.002 0.000 0.258 242 Q C 0.597 176.565 176.000 -0.054 0.000 0.954 242 Q CA 1.330 57.075 55.803 -0.097 0.000 0.890 242 Q CB 1.002 29.706 28.738 -0.058 0.000 1.210 242 Q HN 0.942 nan 8.270 nan 0.000 0.410 243 G N 2.236 111.027 108.800 -0.014 0.000 2.141 243 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.242 243 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.242 243 G C 0.012 174.953 174.900 0.068 0.000 0.982 243 G CA 0.051 45.174 45.100 0.038 0.000 0.662 243 G HN 0.895 nan 8.290 nan 0.000 0.527 244 A N -0.415 122.407 122.820 0.003 0.000 2.354 244 A HA 0.872 5.191 4.320 -0.002 0.000 0.269 244 A C 0.411 178.095 177.584 0.167 0.000 1.109 244 A CA 0.574 52.632 52.037 0.035 0.000 0.800 244 A CB 0.770 19.613 19.000 -0.261 0.000 1.045 244 A HN 1.157 nan 8.150 nan 0.000 0.489 245 R N 0.878 121.564 120.500 0.311 0.000 2.621 245 R HA 0.513 4.852 4.340 -0.002 0.000 0.284 245 R C -1.995 174.549 176.300 0.407 0.000 0.998 245 R CA -0.495 55.780 56.100 0.291 0.000 0.895 245 R CB 1.062 31.475 30.300 0.188 0.000 1.195 245 R HN 0.760 nan 8.270 nan 0.000 0.450 246 Y N 5.079 125.509 120.300 0.217 0.000 2.352 246 Y HA 0.627 5.176 4.550 -0.002 0.000 0.339 246 Y C -1.204 174.770 175.900 0.123 0.000 0.992 246 Y CA -0.655 57.544 58.100 0.164 0.000 1.100 246 Y CB 1.596 40.172 38.460 0.193 0.000 1.192 246 Y HN 0.483 nan 8.280 nan 0.000 0.458 247 V N 4.402 123.961 119.914 -0.592 0.000 2.876 247 V HA 0.489 4.608 4.120 -0.002 0.000 0.312 247 V C -0.760 174.860 176.094 -0.790 0.000 1.085 247 V CA -0.783 61.188 62.300 -0.548 0.000 0.945 247 V CB 1.958 33.651 31.823 -0.215 0.000 1.017 247 V HN 1.065 nan 8.190 nan 0.000 0.428 248 W N 3.086 124.066 121.300 -0.533 0.000 2.714 248 W HA 0.422 5.081 4.660 -0.001 0.000 0.353 248 W C -0.259 176.288 176.519 0.046 0.000 0.999 248 W CA 0.287 57.401 57.345 -0.384 0.000 1.629 248 W CB -0.559 28.755 29.460 -0.244 0.000 1.106 248 W HN 0.862 nan 8.180 nan 0.000 0.545 249 N N -0.088 118.427 118.700 -0.309 0.000 2.571 249 N HA 0.279 5.017 4.740 -0.002 0.000 0.273 249 N C 0.548 176.037 175.510 -0.036 0.000 1.340 249 N CA -0.815 52.140 53.050 -0.157 0.000 0.789 249 N CB 1.307 39.386 38.487 -0.680 0.000 1.514 249 N HN -0.177 nan 8.380 nan 0.000 0.499 250 R N -0.743 119.668 120.500 -0.148 0.000 2.073 250 R HA -0.140 4.199 4.340 -0.002 0.000 0.234 250 R C 1.223 177.436 176.300 -0.145 0.000 1.134 250 R CA 2.603 58.579 56.100 -0.206 0.000 0.952 250 R CB -0.763 29.411 30.300 -0.209 0.000 0.850 250 R HN 0.872 nan 8.270 nan 0.000 0.433 251 T N -0.856 113.604 114.554 -0.156 0.000 2.788 251 T HA -0.074 4.275 4.350 -0.002 0.000 0.268 251 T C 1.581 176.212 174.700 -0.115 0.000 1.044 251 T CA 1.046 63.070 62.100 -0.126 0.000 1.139 251 T CB -0.211 68.582 68.868 -0.126 0.000 0.867 251 T HN 0.232 nan 8.240 nan 0.000 0.454 252 E N 1.142 121.248 120.200 -0.157 0.000 2.106 252 E HA -0.003 4.346 4.350 -0.002 0.000 0.192 252 E C 2.193 178.761 176.600 -0.053 0.000 0.984 252 E CA 0.625 56.949 56.400 -0.126 0.000 0.806 252 E CB -0.569 29.003 29.700 -0.213 0.000 0.750 252 E HN 0.436 nan 8.360 nan 0.000 0.458 253 L N 0.915 122.133 121.223 -0.009 0.000 1.989 253 L HA -0.196 4.143 4.340 -0.002 0.000 0.211 253 L C 2.309 179.183 176.870 0.007 0.000 1.071 253 L CA 1.812 56.686 54.840 0.058 0.000 0.749 253 L CB -0.593 41.536 42.059 0.117 0.000 0.890 253 L HN 0.064 nan 8.230 nan 0.000 0.431 254 M N -1.162 118.419 119.600 -0.032 0.000 2.073 254 M HA -0.312 4.167 4.480 -0.002 0.000 0.258 254 M C 2.343 178.631 176.300 -0.021 0.000 1.070 254 M CA 2.262 57.541 55.300 -0.034 0.000 1.103 254 M CB -0.775 31.795 32.600 -0.049 0.000 1.321 254 M HN 0.374 nan 8.290 nan 0.000 0.405 255 Q N 0.182 119.967 119.800 -0.025 0.000 2.030 255 Q HA -0.168 4.171 4.340 -0.002 0.000 0.204 255 Q C 2.329 178.329 176.000 0.001 0.000 0.986 255 Q CA 1.886 57.679 55.803 -0.016 0.000 0.843 255 Q CB -0.398 28.325 28.738 -0.024 0.000 0.904 255 Q HN 0.621 nan 8.270 nan 0.000 0.420 256 A N 1.019 123.845 122.820 0.010 0.000 1.908 256 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 256 A C 2.240 179.843 177.584 0.031 0.000 1.181 256 A CA 1.910 53.966 52.037 0.031 0.000 0.627 256 A CB -0.802 18.227 19.000 0.050 0.000 0.818 256 A HN 0.487 nan 8.150 nan 0.000 0.445 257 S N -0.424 115.289 115.700 0.022 0.000 2.447 257 S HA 0.011 4.480 4.470 -0.002 0.000 0.233 257 S C 1.498 176.101 174.600 0.005 0.000 1.006 257 S CA 1.328 59.536 58.200 0.015 0.000 0.957 257 S CB -0.460 62.743 63.200 0.006 0.000 0.773 257 S HN 0.441 nan 8.310 nan 0.000 0.507 258 L N 0.875 122.100 121.223 0.004 0.000 2.607 258 L HA 0.321 4.660 4.340 -0.002 0.000 0.228 258 L C 0.361 177.235 176.870 0.007 0.000 1.123 258 L CA -0.048 54.793 54.840 0.001 0.000 0.890 258 L CB -0.040 42.017 42.059 -0.004 0.000 1.103 258 L HN 0.221 nan 8.230 nan 0.000 0.468 259 D N 1.288 121.696 120.400 0.013 0.000 2.313 259 D HA 0.126 4.765 4.640 -0.002 0.000 0.239 259 D C -1.461 174.852 176.300 0.021 0.000 1.142 259 D CA -2.143 51.868 54.000 0.018 0.000 0.847 259 D CB 1.747 42.562 40.800 0.025 0.000 1.082 259 D HN -0.100 nan 8.370 nan 0.000 0.480 260 P HA -0.148 nan 4.420 nan 0.000 0.220 260 P C 1.067 178.381 177.300 0.024 0.000 1.148 260 P CA 0.822 63.933 63.100 0.018 0.000 0.803 260 P CB 0.149 31.858 31.700 0.015 0.000 0.782 261 S N -1.328 114.388 115.700 0.027 0.000 2.561 261 S HA 0.034 4.503 4.470 -0.002 0.000 0.225 261 S C 0.904 175.531 174.600 0.046 0.000 0.977 261 S CA -0.128 58.092 58.200 0.033 0.000 0.926 261 S CB -1.025 62.192 63.200 0.029 0.000 0.769 261 S HN -0.099 nan 8.310 nan 0.000 0.533 262 V N 3.672 123.616 119.914 0.050 0.000 2.389 262 V HA 0.265 4.384 4.120 -0.002 0.000 0.264 262 V C 1.513 177.648 176.094 0.069 0.000 1.049 262 V CA 0.437 62.780 62.300 0.072 0.000 0.932 262 V CB 0.470 32.339 31.823 0.075 0.000 1.011 262 V HN 0.704 nan 8.190 nan 0.000 0.475 263 T N 0.698 115.312 114.554 0.100 0.000 3.015 263 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 263 T C 0.429 175.108 174.700 -0.034 0.000 1.057 263 T CA 0.269 62.409 62.100 0.067 0.000 1.066 263 T CB 0.065 69.017 68.868 0.140 0.000 0.959 263 T HN 0.598 nan 8.240 nan 0.000 0.488 264 H N 0.042 119.156 119.070 0.074 0.000 2.667 264 H HA 0.736 5.291 4.556 -0.002 0.000 0.353 264 H C -1.628 173.907 175.328 0.346 0.000 1.072 264 H CA -0.897 55.254 56.048 0.173 0.000 1.214 264 H CB 1.938 31.664 29.762 -0.060 0.000 1.600 264 H HN 0.150 nan 8.280 nan 0.000 0.527 265 L N 3.391 124.918 121.223 0.507 0.000 2.406 265 L HA 0.509 4.848 4.340 -0.002 0.000 0.272 265 L C -1.370 175.647 176.870 0.245 0.000 0.980 265 L CA -0.567 54.493 54.840 0.367 0.000 0.831 265 L CB 1.544 43.717 42.059 0.190 0.000 1.253 265 L HN 0.770 nan 8.230 nan 0.000 0.406 266 M N 4.458 124.125 119.600 0.112 0.000 2.125 266 M HA 0.730 5.209 4.480 -0.002 0.000 0.321 266 M C -0.663 175.572 176.300 -0.108 0.000 0.983 266 M CA -0.382 54.805 55.300 -0.188 0.000 0.934 266 M CB 1.334 33.566 32.600 -0.614 0.000 1.542 266 M HN 0.801 nan 8.290 nan 0.000 0.424 267 G N 6.592 115.261 108.800 -0.220 0.000 2.605 267 G HA2 0.630 4.589 3.960 -0.002 0.000 0.304 267 G HA3 0.630 4.589 3.960 -0.002 0.000 0.304 267 G C -1.489 172.844 174.900 -0.944 0.000 1.333 267 G CA -0.530 44.193 45.100 -0.628 0.000 0.973 267 G HN 0.731 nan 8.290 nan 0.000 0.507 268 L N 2.694 123.387 121.223 -0.883 0.000 2.342 268 L HA 0.419 4.758 4.340 -0.002 0.000 0.276 268 L C -0.043 176.577 176.870 -0.416 0.000 0.997 268 L CA -0.713 53.857 54.840 -0.449 0.000 0.838 268 L CB 1.520 43.595 42.059 0.026 0.000 1.224 268 L HN 0.585 nan 8.230 nan 0.000 0.416 269 F N -0.135 119.901 119.950 0.144 0.000 2.731 269 F HA 0.271 4.797 4.527 -0.002 0.000 0.298 269 F C 1.017 176.929 175.800 0.186 0.000 1.106 269 F CA -0.002 58.087 58.000 0.148 0.000 1.329 269 F CB 0.748 39.800 39.000 0.086 0.000 1.100 269 F HN 0.407 nan 8.300 nan 0.000 0.592 270 E N -0.745 119.627 120.200 0.287 0.000 2.429 270 E HA 0.252 4.601 4.350 -0.002 0.000 0.276 270 E C -2.021 174.676 176.600 0.161 0.000 0.953 270 E CA -1.840 54.716 56.400 0.260 0.000 0.787 270 E CB 1.525 31.352 29.700 0.213 0.000 1.307 270 E HN -0.268 nan 8.360 nan 0.000 0.458 271 P HA -0.071 nan 4.420 nan 0.000 0.216 271 P C 0.533 177.765 177.300 -0.114 0.000 1.153 271 P CA 1.459 64.556 63.100 -0.005 0.000 0.848 271 P CB 0.433 32.111 31.700 -0.036 0.000 0.787 272 G N -1.365 107.393 108.800 -0.070 0.000 3.310 272 G HA2 0.179 4.138 3.960 -0.002 0.000 0.176 272 G HA3 0.179 4.138 3.960 -0.002 0.000 0.176 272 G C -0.660 174.256 174.900 0.027 0.000 1.307 272 G CA -0.219 44.847 45.100 -0.056 0.000 0.935 272 G HN -0.073 nan 8.290 nan 0.000 0.628 273 D N 0.764 121.175 120.400 0.020 0.000 2.382 273 D HA 0.231 4.870 4.640 -0.002 0.000 0.240 273 D C 0.677 176.996 176.300 0.030 0.000 1.146 273 D CA 0.359 54.374 54.000 0.026 0.000 0.897 273 D CB 0.826 41.632 40.800 0.009 0.000 1.197 273 D HN 0.077 nan 8.370 nan 0.000 0.432 274 M N 0.712 120.337 119.600 0.042 0.000 2.226 274 M HA 0.075 4.554 4.480 -0.002 0.000 0.324 274 M C 0.887 177.182 176.300 -0.008 0.000 1.112 274 M CA 0.084 55.422 55.300 0.063 0.000 1.176 274 M CB 0.567 33.223 32.600 0.093 0.000 1.430 274 M HN -0.030 nan 8.290 nan 0.000 0.462 275 K N 1.020 121.447 120.400 0.046 0.000 2.414 275 K HA 0.086 4.404 4.320 -0.002 0.000 0.272 275 K C -1.000 175.611 176.600 0.018 0.000 0.993 275 K CA 0.067 56.389 56.287 0.057 0.000 0.964 275 K CB 0.272 32.871 32.500 0.164 0.000 0.925 275 K HN 0.389 nan 8.250 nan 0.000 0.487 276 Y N 1.385 121.740 120.300 0.093 0.000 2.805 276 Y HA -0.201 4.348 4.550 -0.002 0.000 0.337 276 Y C 1.792 177.663 175.900 -0.048 0.000 1.252 276 Y CA 0.101 58.187 58.100 -0.023 0.000 1.515 276 Y CB 0.279 38.649 38.460 -0.150 0.000 1.305 276 Y HN 0.726 nan 8.280 nan 0.000 0.600 277 E N 2.778 123.051 120.200 0.121 0.000 2.147 277 E HA -0.263 4.086 4.350 -0.002 0.000 0.199 277 E C 1.586 178.202 176.600 0.027 0.000 1.005 277 E CA 2.276 58.707 56.400 0.052 0.000 0.810 277 E CB -0.409 29.306 29.700 0.025 0.000 0.736 277 E HN 0.724 nan 8.360 nan 0.000 0.460 278 I N -2.558 117.987 120.570 -0.043 0.000 2.756 278 I HA -0.125 4.044 4.170 -0.002 0.000 0.262 278 I C 1.266 177.377 176.117 -0.010 0.000 1.225 278 I CA 1.528 62.781 61.300 -0.078 0.000 1.472 278 I CB -0.475 37.441 38.000 -0.139 0.000 1.094 278 I HN 0.107 nan 8.210 nan 0.000 0.454 279 H N 0.283 119.433 119.070 0.133 0.000 2.652 279 H HA 0.314 4.869 4.556 -0.002 0.000 0.274 279 H C 0.694 176.078 175.328 0.094 0.000 1.021 279 H CA -0.666 55.450 56.048 0.113 0.000 1.187 279 H CB 0.353 30.203 29.762 0.146 0.000 1.505 279 H HN 0.210 nan 8.280 nan 0.000 0.530 280 R N 2.364 122.966 120.500 0.169 0.000 2.570 280 R HA -0.059 4.280 4.340 -0.002 0.000 0.277 280 R C -0.553 175.801 176.300 0.090 0.000 1.039 280 R CA -0.125 56.042 56.100 0.112 0.000 1.065 280 R CB 0.351 30.687 30.300 0.060 0.000 0.964 280 R HN 0.119 nan 8.270 nan 0.000 0.428 281 D N 2.635 123.085 120.400 0.082 0.000 2.365 281 D HA -0.002 4.637 4.640 -0.002 0.000 0.237 281 D C 0.516 176.827 176.300 0.019 0.000 1.190 281 D CA -0.059 53.975 54.000 0.056 0.000 0.867 281 D CB 1.093 41.934 40.800 0.067 0.000 1.050 281 D HN 0.615 nan 8.370 nan 0.000 0.491 282 S N 1.472 117.175 115.700 0.006 0.000 2.555 282 S HA -0.144 4.325 4.470 -0.002 0.000 0.230 282 S C 1.733 176.311 174.600 -0.037 0.000 0.978 282 S CA 1.004 59.191 58.200 -0.021 0.000 0.934 282 S CB -0.354 62.836 63.200 -0.017 0.000 0.766 282 S HN 0.566 nan 8.310 nan 0.000 0.533 283 T N -0.197 114.342 114.554 -0.025 0.000 2.978 283 T HA 0.254 4.603 4.350 -0.002 0.000 0.262 283 T C 1.586 176.252 174.700 -0.056 0.000 1.063 283 T CA 0.320 62.397 62.100 -0.038 0.000 1.140 283 T CB -0.437 68.417 68.868 -0.024 0.000 0.886 283 T HN 0.378 nan 8.240 nan 0.000 0.470 284 L N 0.075 121.276 121.223 -0.036 0.000 2.408 284 L HA 0.423 4.762 4.340 -0.002 0.000 0.215 284 L C -0.261 176.581 176.870 -0.047 0.000 1.081 284 L CA 0.234 55.053 54.840 -0.035 0.000 0.840 284 L CB 0.324 42.402 42.059 0.031 0.000 1.002 284 L HN 0.187 nan 8.230 nan 0.000 0.468 285 D N 0.141 120.501 120.400 -0.067 0.000 2.649 285 D HA 0.289 4.928 4.640 -0.002 0.000 0.249 285 D C -2.538 173.623 176.300 -0.231 0.000 1.112 285 D CA -1.426 52.492 54.000 -0.137 0.000 0.850 285 D CB 1.975 42.763 40.800 -0.020 0.000 1.399 285 D HN -0.169 nan 8.370 nan 0.000 0.503 286 P HA 0.129 nan 4.420 nan 0.000 0.278 286 P C -0.280 176.881 177.300 -0.231 0.000 1.238 286 P CA -0.562 62.321 63.100 -0.362 0.000 0.794 286 P CB 1.138 32.506 31.700 -0.552 0.000 0.955 287 S N 2.425 118.043 115.700 -0.137 0.000 2.608 287 S HA 0.038 4.507 4.470 -0.002 0.000 0.261 287 S C 1.328 175.890 174.600 -0.063 0.000 1.314 287 S CA -0.501 57.654 58.200 -0.076 0.000 0.992 287 S CB -0.136 63.033 63.200 -0.051 0.000 0.935 287 S HN 0.364 nan 8.310 nan 0.000 0.564 288 L N 0.957 122.171 121.223 -0.016 0.000 2.046 288 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 288 L C 2.498 179.378 176.870 0.017 0.000 1.077 288 L CA 2.076 56.930 54.840 0.022 0.000 0.747 288 L CB -0.941 41.158 42.059 0.067 0.000 0.896 288 L HN 0.956 nan 8.230 nan 0.000 0.432 289 M N -0.936 118.661 119.600 -0.005 0.000 2.117 289 M HA -0.254 4.225 4.480 -0.002 0.000 0.262 289 M C 2.054 178.342 176.300 -0.020 0.000 1.065 289 M CA 1.997 57.288 55.300 -0.014 0.000 1.114 289 M CB -0.124 32.456 32.600 -0.034 0.000 1.361 289 M HN 0.354 nan 8.290 nan 0.000 0.408 290 E N -0.025 120.148 120.200 -0.044 0.000 2.072 290 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 290 E C 2.015 178.583 176.600 -0.054 0.000 0.985 290 E CA 1.750 58.113 56.400 -0.061 0.000 0.801 290 E CB -0.196 29.445 29.700 -0.099 0.000 0.750 290 E HN 0.598 nan 8.360 nan 0.000 0.452 291 M N 0.372 119.939 119.600 -0.055 0.000 2.117 291 M HA -0.155 4.324 4.480 -0.002 0.000 0.262 291 M C 2.375 178.693 176.300 0.029 0.000 1.065 291 M CA 1.361 56.657 55.300 -0.006 0.000 1.114 291 M CB -0.448 32.168 32.600 0.028 0.000 1.361 291 M HN 0.103 nan 8.290 nan 0.000 0.408 292 T N -0.068 114.505 114.554 0.033 0.000 2.684 292 T HA -0.215 4.134 4.350 -0.002 0.000 0.267 292 T C 1.628 176.333 174.700 0.009 0.000 1.036 292 T CA 1.833 63.959 62.100 0.044 0.000 1.148 292 T CB -0.293 68.625 68.868 0.084 0.000 0.863 292 T HN 0.492 nan 8.240 nan 0.000 0.436 293 E N 0.915 121.114 120.200 -0.002 0.000 2.051 293 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 293 E C 2.400 178.982 176.600 -0.029 0.000 0.991 293 E CA 1.026 57.415 56.400 -0.018 0.000 0.799 293 E CB -0.303 29.385 29.700 -0.020 0.000 0.748 293 E HN 0.443 nan 8.360 nan 0.000 0.449 294 A N 1.286 124.094 122.820 -0.019 0.000 1.892 294 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 294 A C 2.461 180.035 177.584 -0.016 0.000 1.188 294 A CA 2.296 54.328 52.037 -0.009 0.000 0.631 294 A CB -1.140 17.869 19.000 0.015 0.000 0.822 294 A HN 0.456 nan 8.150 nan 0.000 0.447 295 A N -0.501 122.310 122.820 -0.016 0.000 1.883 295 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 295 A C 2.206 179.700 177.584 -0.149 0.000 1.186 295 A CA 1.605 53.615 52.037 -0.045 0.000 0.624 295 A CB -0.652 18.338 19.000 -0.016 0.000 0.822 295 A HN 0.486 nan 8.150 nan 0.000 0.444 296 L N -1.189 119.928 121.223 -0.176 0.000 2.083 296 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 296 L C 2.837 179.586 176.870 -0.202 0.000 1.083 296 L CA 1.342 56.009 54.840 -0.289 0.000 0.752 296 L CB -0.456 41.493 42.059 -0.183 0.000 0.899 296 L HN 0.359 nan 8.230 nan 0.000 0.433 297 R N -0.137 120.299 120.500 -0.106 0.000 2.096 297 R HA -0.194 4.145 4.340 -0.002 0.000 0.240 297 R C 2.242 178.503 176.300 -0.065 0.000 1.139 297 R CA 1.461 57.523 56.100 -0.064 0.000 0.952 297 R CB -0.396 29.883 30.300 -0.035 0.000 0.854 297 R HN 0.328 nan 8.270 nan 0.000 0.436 298 L N 0.153 121.333 121.223 -0.072 0.000 2.068 298 L HA -0.105 4.234 4.340 -0.002 0.000 0.204 298 L C 2.403 179.222 176.870 -0.085 0.000 1.076 298 L CA 1.009 55.816 54.840 -0.055 0.000 0.753 298 L CB -0.432 41.608 42.059 -0.032 0.000 0.910 298 L HN 0.221 nan 8.230 nan 0.000 0.439 299 L N 0.019 121.139 121.223 -0.172 0.000 2.083 299 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 299 L C 2.760 179.559 176.870 -0.119 0.000 1.083 299 L CA 1.531 56.244 54.840 -0.212 0.000 0.752 299 L CB -0.597 41.149 42.059 -0.523 0.000 0.899 299 L HN 0.386 nan 8.230 nan 0.000 0.433 300 S N -0.508 115.089 115.700 -0.170 0.000 2.507 300 S HA -0.114 4.355 4.470 -0.002 0.000 0.235 300 S C 1.895 176.548 174.600 0.088 0.000 0.988 300 S CA 0.390 58.621 58.200 0.052 0.000 0.944 300 S CB -0.318 62.894 63.200 0.019 0.000 0.762 300 S HN 0.405 nan 8.310 nan 0.000 0.526 301 R N 1.424 121.948 120.500 0.041 0.000 2.148 301 R HA 0.139 4.478 4.340 -0.002 0.000 0.223 301 R C 0.524 176.861 176.300 0.060 0.000 1.088 301 R CA 0.596 56.721 56.100 0.042 0.000 0.985 301 R CB -0.366 29.946 30.300 0.020 0.000 0.880 301 R HN 0.371 nan 8.270 nan 0.000 0.451 302 N N 1.911 120.661 118.700 0.084 0.000 2.420 302 N HA 0.006 4.745 4.740 -0.002 0.000 0.262 302 N C -1.703 173.861 175.510 0.090 0.000 1.144 302 N CA -1.739 51.362 53.050 0.085 0.000 0.952 302 N CB 1.284 39.833 38.487 0.104 0.000 1.081 302 N HN -0.079 nan 8.380 nan 0.000 0.480 303 P HA -0.079 nan 4.420 nan 0.000 0.225 303 P C 0.532 177.859 177.300 0.045 0.000 1.148 303 P CA 0.993 64.123 63.100 0.051 0.000 0.779 303 P CB 0.415 32.136 31.700 0.036 0.000 0.780 304 R N -0.602 119.928 120.500 0.050 0.000 2.275 304 R HA 0.280 4.619 4.340 -0.002 0.000 0.199 304 R C 1.227 177.547 176.300 0.034 0.000 0.989 304 R CA 0.636 56.759 56.100 0.038 0.000 1.016 304 R CB -0.167 30.158 30.300 0.041 0.000 0.918 304 R HN 0.236 nan 8.270 nan 0.000 0.473 305 G N 1.036 109.875 108.800 0.064 0.000 2.549 305 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.404 305 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.404 305 G C -0.759 174.227 174.900 0.144 0.000 1.292 305 G CA -0.447 44.672 45.100 0.030 0.000 0.935 305 G HN 0.239 nan 8.290 nan 0.000 0.512 306 F N -2.519 117.469 119.950 0.063 0.000 2.662 306 F HA 0.855 5.381 4.527 -0.002 0.000 0.312 306 F C -1.089 174.792 175.800 0.134 0.000 1.113 306 F CA -2.110 55.946 58.000 0.094 0.000 0.951 306 F CB 1.572 40.612 39.000 0.067 0.000 1.344 306 F HN 0.834 nan 8.300 nan 0.000 0.462 307 F N 3.441 123.559 119.950 0.279 0.000 2.458 307 F HA 0.790 5.316 4.527 -0.002 0.000 0.336 307 F C -1.817 174.192 175.800 0.348 0.000 1.114 307 F CA -1.266 56.864 58.000 0.218 0.000 0.987 307 F CB 1.703 40.786 39.000 0.139 0.000 1.130 307 F HN 0.680 nan 8.300 nan 0.000 0.458 308 L N 7.959 129.149 121.223 -0.054 0.000 2.385 308 L HA 0.536 4.875 4.340 -0.002 0.000 0.273 308 L C -2.047 174.756 176.870 -0.113 0.000 0.990 308 L CA -0.669 54.221 54.840 0.083 0.000 0.821 308 L CB 1.485 43.602 42.059 0.096 0.000 1.279 308 L HN 0.563 nan 8.230 nan 0.000 0.412 309 F N 6.004 125.997 119.950 0.073 0.000 2.411 309 F HA 0.752 5.278 4.527 -0.001 0.000 0.352 309 F C -1.136 174.707 175.800 0.072 0.000 1.123 309 F CA -0.512 57.551 58.000 0.105 0.000 1.044 309 F CB 1.338 40.536 39.000 0.330 0.000 1.135 309 F HN 0.219 nan 8.300 nan 0.000 0.461 310 V N 6.295 125.920 119.914 -0.481 0.000 2.443 310 V HA 0.319 4.438 4.120 -0.002 0.000 0.293 310 V C -0.709 175.175 176.094 -0.350 0.000 1.021 310 V CA -0.777 61.376 62.300 -0.245 0.000 0.848 310 V CB 1.509 33.330 31.823 -0.003 0.000 0.998 310 V HN 0.786 nan 8.190 nan 0.000 0.424 311 E N 3.291 123.328 120.200 -0.272 0.000 2.176 311 E HA 0.538 4.887 4.350 -0.002 0.000 0.267 311 E C 0.303 176.852 176.600 -0.085 0.000 0.893 311 E CA -0.664 55.590 56.400 -0.243 0.000 0.761 311 E CB 1.840 31.463 29.700 -0.129 0.000 1.133 311 E HN 0.822 nan 8.360 nan 0.000 0.409 312 G N 2.981 111.577 108.800 -0.340 0.000 2.865 312 G HA2 0.188 4.147 3.960 -0.002 0.000 0.292 312 G HA3 0.188 4.147 3.960 -0.002 0.000 0.292 312 G C 0.708 175.400 174.900 -0.346 0.000 0.800 312 G CA 0.047 44.930 45.100 -0.362 0.000 1.838 312 G HN 0.621 nan 8.290 nan 0.000 0.535 313 G N 1.213 109.893 108.800 -0.201 0.000 2.623 313 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.214 313 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.214 313 G C 1.516 176.174 174.900 -0.403 0.000 1.138 313 G CA -0.148 44.816 45.100 -0.227 0.000 0.794 313 G HN 0.553 nan 8.290 nan 0.000 0.535 314 R N -0.336 119.964 120.500 -0.334 0.000 2.397 314 R HA 0.339 4.678 4.340 -0.002 0.000 0.241 314 R C 1.858 178.108 176.300 -0.082 0.000 0.914 314 R CA -0.322 55.569 56.100 -0.348 0.000 1.071 314 R CB 0.061 30.208 30.300 -0.255 0.000 1.116 314 R HN 0.338 nan 8.270 nan 0.000 0.524 315 I N 1.395 121.869 120.570 -0.159 0.000 2.113 315 I HA -0.370 3.799 4.170 -0.002 0.000 0.242 315 I C 2.148 178.142 176.117 -0.206 0.000 1.064 315 I CA 1.907 63.082 61.300 -0.209 0.000 1.320 315 I CB -0.343 37.510 38.000 -0.246 0.000 1.028 315 I HN 0.131 nan 8.210 nan 0.000 0.406 316 D N 0.197 120.556 120.400 -0.069 0.000 2.116 316 D HA -0.241 4.398 4.640 -0.002 0.000 0.193 316 D C 2.103 178.566 176.300 0.272 0.000 0.998 316 D CA 1.825 55.927 54.000 0.170 0.000 0.836 316 D CB -0.105 40.904 40.800 0.349 0.000 0.951 316 D HN 0.470 nan 8.370 nan 0.000 0.449 317 H N -1.199 118.003 119.070 0.220 0.000 2.353 317 H HA 0.005 4.560 4.556 -0.002 0.000 0.300 317 H C 2.186 177.666 175.328 0.254 0.000 1.090 317 H CA 0.603 56.839 56.048 0.314 0.000 1.327 317 H CB -0.134 29.762 29.762 0.224 0.000 1.383 317 H HN 0.267 nan 8.280 nan 0.000 0.508 318 G N 0.660 109.610 108.800 0.250 0.000 2.446 318 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 318 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 318 G C 1.264 176.101 174.900 -0.105 0.000 1.168 318 G CA 0.874 45.952 45.100 -0.037 0.000 0.771 318 G HN 0.424 nan 8.290 nan 0.000 0.551 319 H N 0.150 119.083 119.070 -0.228 0.000 2.353 319 H HA -0.037 4.518 4.556 -0.002 0.000 0.300 319 H C 2.465 177.599 175.328 -0.325 0.000 1.090 319 H CA 1.334 57.151 56.048 -0.385 0.000 1.327 319 H CB -0.443 28.735 29.762 -0.972 0.000 1.383 319 H HN 0.361 nan 8.280 nan 0.000 0.508 320 H N 0.971 120.099 119.070 0.097 0.000 2.387 320 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 320 H C 1.653 176.979 175.328 -0.004 0.000 1.099 320 H CA 1.057 57.178 56.048 0.122 0.000 1.315 320 H CB 0.042 29.924 29.762 0.200 0.000 1.380 320 H HN 0.556 nan 8.280 nan 0.000 0.513 321 E N 0.429 120.693 120.200 0.106 0.000 2.511 321 E HA -0.010 4.339 4.350 -0.002 0.000 0.196 321 E C 0.393 176.927 176.600 -0.111 0.000 1.066 321 E CA 0.241 56.653 56.400 0.020 0.000 0.871 321 E CB 0.213 29.944 29.700 0.052 0.000 0.863 321 E HN 0.107 nan 8.360 nan 0.000 0.520 322 S N 0.627 116.149 115.700 -0.298 0.000 3.581 322 S HA -0.218 4.251 4.470 -0.002 0.000 0.354 322 S C -0.115 174.417 174.600 -0.115 0.000 1.059 322 S CA 0.633 58.454 58.200 -0.632 0.000 1.060 322 S CB -0.980 61.878 63.200 -0.570 0.000 0.908 322 S HN 0.330 nan 8.310 nan 0.000 0.475 323 R N 0.305 120.792 120.500 -0.022 0.000 2.423 323 R HA 0.479 4.818 4.340 -0.002 0.000 0.293 323 R C 1.336 177.706 176.300 0.116 0.000 1.196 323 R CA 0.316 56.446 56.100 0.049 0.000 1.262 323 R CB 0.484 30.752 30.300 -0.054 0.000 1.116 323 R HN 0.321 nan 8.270 nan 0.000 0.566 324 A N 2.099 125.125 122.820 0.344 0.000 2.019 324 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 324 A C 1.690 179.428 177.584 0.257 0.000 1.164 324 A CA 1.089 53.317 52.037 0.318 0.000 0.644 324 A CB -0.391 18.960 19.000 0.585 0.000 0.805 324 A HN 0.776 nan 8.150 nan 0.000 0.449 325 Y N 0.592 120.904 120.300 0.020 0.000 2.165 325 Y HA -0.271 4.278 4.550 -0.002 0.000 0.286 325 Y C 2.541 178.309 175.900 -0.221 0.000 1.155 325 Y CA 2.316 60.219 58.100 -0.328 0.000 1.164 325 Y CB -0.174 37.909 38.460 -0.629 0.000 0.978 325 Y HN 0.301 nan 8.280 nan 0.000 0.513 326 R N -0.545 119.897 120.500 -0.097 0.000 2.073 326 R HA -0.066 4.273 4.340 -0.002 0.000 0.229 326 R C 2.559 178.683 176.300 -0.292 0.000 1.120 326 R CA 0.988 56.889 56.100 -0.332 0.000 0.967 326 R CB -0.645 29.222 30.300 -0.721 0.000 0.862 326 R HN 0.378 nan 8.270 nan 0.000 0.436 327 A N 1.374 123.995 122.820 -0.331 0.000 1.908 327 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 327 A C 2.151 179.510 177.584 -0.375 0.000 1.181 327 A CA 1.301 53.022 52.037 -0.526 0.000 0.627 327 A CB -0.520 17.742 19.000 -1.230 0.000 0.818 327 A HN 0.173 nan 8.150 nan 0.000 0.445 328 L N -0.394 120.673 121.223 -0.259 0.000 2.131 328 L HA -0.100 4.239 4.340 -0.002 0.000 0.206 328 L C 2.966 179.746 176.870 -0.150 0.000 1.087 328 L CA 1.597 56.338 54.840 -0.165 0.000 0.767 328 L CB -0.932 41.093 42.059 -0.057 0.000 0.917 328 L HN 0.637 nan 8.230 nan 0.000 0.441 329 T N -3.297 111.137 114.554 -0.200 0.000 2.821 329 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 329 T C 1.697 176.338 174.700 -0.098 0.000 1.046 329 T CA 0.769 62.760 62.100 -0.182 0.000 1.139 329 T CB -0.219 68.502 68.868 -0.246 0.000 0.871 329 T HN 0.174 nan 8.240 nan 0.000 0.454 330 E N 1.244 121.394 120.200 -0.085 0.000 2.118 330 E HA -0.092 4.257 4.350 -0.002 0.000 0.195 330 E C 2.442 179.031 176.600 -0.019 0.000 0.992 330 E CA 1.572 57.954 56.400 -0.031 0.000 0.804 330 E CB -0.886 28.802 29.700 -0.019 0.000 0.741 330 E HN 0.612 nan 8.360 nan 0.000 0.458 331 T N 1.605 116.126 114.554 -0.056 0.000 2.777 331 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 331 T C 2.153 176.876 174.700 0.038 0.000 1.040 331 T CA 0.802 62.908 62.100 0.010 0.000 1.141 331 T CB -0.187 68.657 68.868 -0.040 0.000 0.868 331 T HN 0.107 nan 8.240 nan 0.000 0.444 332 I N 0.802 121.352 120.570 -0.033 0.000 2.163 332 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 332 I C 2.535 178.624 176.117 -0.046 0.000 1.085 332 I CA 1.210 62.476 61.300 -0.056 0.000 1.347 332 I CB -0.347 37.608 38.000 -0.075 0.000 1.044 332 I HN 0.224 nan 8.210 nan 0.000 0.408 333 M N 0.712 120.303 119.600 -0.015 0.000 2.159 333 M HA -0.246 4.233 4.480 -0.002 0.000 0.263 333 M C 2.034 178.348 176.300 0.024 0.000 1.063 333 M CA 1.808 57.105 55.300 -0.004 0.000 1.110 333 M CB -0.800 31.807 32.600 0.012 0.000 1.374 333 M HN 0.230 nan 8.290 nan 0.000 0.411 334 F N 0.669 120.559 119.950 -0.101 0.000 2.102 334 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 334 F C 1.889 177.587 175.800 -0.170 0.000 1.105 334 F CA 2.414 60.347 58.000 -0.112 0.000 1.239 334 F CB -1.018 37.913 39.000 -0.114 0.000 0.991 334 F HN 0.360 nan 8.300 nan 0.000 0.474 335 D N -0.108 120.103 120.400 -0.315 0.000 2.144 335 D HA -0.188 4.450 4.640 -0.002 0.000 0.199 335 D C 1.752 177.830 176.300 -0.370 0.000 0.984 335 D CA 1.603 55.325 54.000 -0.463 0.000 0.834 335 D CB -0.262 40.365 40.800 -0.289 0.000 0.955 335 D HN 0.258 nan 8.370 nan 0.000 0.465 336 D N -0.292 119.971 120.400 -0.227 0.000 2.144 336 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 336 D C 1.957 178.149 176.300 -0.181 0.000 0.984 336 D CA 1.273 55.172 54.000 -0.169 0.000 0.834 336 D CB -0.433 40.305 40.800 -0.103 0.000 0.955 336 D HN 0.319 nan 8.370 nan 0.000 0.465 337 A N 0.529 123.232 122.820 -0.195 0.000 1.930 337 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 337 A C 2.361 179.792 177.584 -0.255 0.000 1.175 337 A CA 0.737 52.690 52.037 -0.140 0.000 0.627 337 A CB -0.629 18.353 19.000 -0.031 0.000 0.815 337 A HN 0.179 nan 8.150 nan 0.000 0.443 338 I N -0.530 119.661 120.570 -0.631 0.000 2.163 338 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 338 I C 2.577 178.416 176.117 -0.463 0.000 1.085 338 I CA 1.929 62.607 61.300 -1.037 0.000 1.347 338 I CB -0.345 36.918 38.000 -1.229 0.000 1.044 338 I HN 0.541 nan 8.210 nan 0.000 0.408 339 E N 0.958 120.965 120.200 -0.321 0.000 2.058 339 E HA -0.318 4.031 4.350 -0.002 0.000 0.194 339 E C 2.318 178.854 176.600 -0.106 0.000 0.997 339 E CA 1.405 57.702 56.400 -0.172 0.000 0.801 339 E CB 0.011 29.620 29.700 -0.151 0.000 0.746 339 E HN 0.141 nan 8.360 nan 0.000 0.450 340 R N 0.609 121.051 120.500 -0.097 0.000 2.081 340 R HA -0.059 4.280 4.340 -0.002 0.000 0.235 340 R C 2.035 178.339 176.300 0.007 0.000 1.131 340 R CA 1.776 57.852 56.100 -0.041 0.000 0.960 340 R CB -0.919 29.360 30.300 -0.034 0.000 0.856 340 R HN 0.249 nan 8.270 nan 0.000 0.436 341 A N -0.526 122.324 122.820 0.050 0.000 1.933 341 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 341 A C 2.338 180.001 177.584 0.132 0.000 1.175 341 A CA 1.651 53.787 52.037 0.165 0.000 0.628 341 A CB -1.292 17.976 19.000 0.446 0.000 0.814 341 A HN 0.517 nan 8.150 nan 0.000 0.444 342 G N -1.069 107.768 108.800 0.061 0.000 2.448 342 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.219 342 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.219 342 G C 1.544 176.448 174.900 0.007 0.000 1.127 342 G CA 0.899 46.012 45.100 0.021 0.000 0.766 342 G HN 0.655 nan 8.290 nan 0.000 0.552 343 Q N -0.671 119.130 119.800 0.003 0.000 2.245 343 Q HA 0.208 4.547 4.340 -0.002 0.000 0.201 343 Q C 2.151 178.161 176.000 0.016 0.000 0.955 343 Q CA 0.460 56.263 55.803 -0.001 0.000 0.870 343 Q CB 0.004 28.735 28.738 -0.012 0.000 0.945 343 Q HN 0.429 nan 8.270 nan 0.000 0.461 344 L N 0.251 121.496 121.223 0.037 0.000 2.607 344 L HA 0.146 4.485 4.340 -0.002 0.000 0.228 344 L C 0.547 177.465 176.870 0.080 0.000 1.123 344 L CA 0.058 54.926 54.840 0.046 0.000 0.890 344 L CB 0.399 42.481 42.059 0.038 0.000 1.103 344 L HN 0.158 nan 8.230 nan 0.000 0.468 345 T N -4.812 109.797 114.554 0.091 0.000 2.883 345 T HA 0.440 4.789 4.350 -0.002 0.000 0.296 345 T C -0.489 174.247 174.700 0.060 0.000 1.117 345 T CA -0.670 61.500 62.100 0.116 0.000 1.006 345 T CB 2.359 71.339 68.868 0.187 0.000 1.191 345 T HN -0.141 nan 8.240 nan 0.000 0.508 346 S N -0.175 115.551 115.700 0.045 0.000 2.451 346 S HA 0.273 4.742 4.470 -0.002 0.000 0.301 346 S C 1.084 175.682 174.600 -0.003 0.000 1.116 346 S CA -0.499 57.709 58.200 0.013 0.000 1.093 346 S CB 0.950 64.157 63.200 0.012 0.000 1.017 346 S HN 0.919 nan 8.310 nan 0.000 0.482 347 E N 3.097 123.284 120.200 -0.021 0.000 2.478 347 E HA -0.082 4.267 4.350 -0.002 0.000 0.198 347 E C 0.625 177.219 176.600 -0.010 0.000 1.046 347 E CA 0.583 56.965 56.400 -0.030 0.000 0.870 347 E CB 0.006 29.667 29.700 -0.065 0.000 0.818 347 E HN 0.591 nan 8.360 nan 0.000 0.527 348 E N 1.813 122.009 120.200 -0.007 0.000 2.150 348 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 348 E C 1.018 177.615 176.600 -0.006 0.000 0.985 348 E CA 1.587 57.986 56.400 -0.001 0.000 0.814 348 E CB 0.023 29.721 29.700 -0.002 0.000 0.752 348 E HN 0.684 nan 8.360 nan 0.000 0.466 349 D N -1.606 118.784 120.400 -0.016 0.000 2.525 349 D HA 0.017 4.656 4.640 -0.002 0.000 0.231 349 D C -0.296 175.963 176.300 -0.068 0.000 1.216 349 D CA -0.067 53.912 54.000 -0.035 0.000 0.813 349 D CB 0.049 40.829 40.800 -0.033 0.000 1.108 349 D HN -0.246 nan 8.370 nan 0.000 0.524 350 T N 1.570 116.091 114.554 -0.055 0.000 2.791 350 T HA 0.423 4.771 4.350 -0.002 0.000 0.288 350 T C -0.718 173.963 174.700 -0.032 0.000 0.999 350 T CA -0.629 61.421 62.100 -0.083 0.000 0.952 350 T CB 1.701 70.536 68.868 -0.055 0.000 0.938 350 T HN 0.065 nan 8.240 nan 0.000 0.444 351 L N 3.894 125.095 121.223 -0.036 0.000 2.281 351 L HA 0.569 4.908 4.340 -0.002 0.000 0.285 351 L C -0.283 176.622 176.870 0.059 0.000 1.074 351 L CA 0.309 55.167 54.840 0.030 0.000 0.817 351 L CB 0.588 42.668 42.059 0.036 0.000 1.168 351 L HN 0.519 nan 8.230 nan 0.000 0.434 352 S N 6.382 122.180 115.700 0.163 0.000 2.478 352 S HA 0.681 5.150 4.470 -0.002 0.000 0.312 352 S C -0.632 174.256 174.600 0.480 0.000 1.094 352 S CA -0.606 57.788 58.200 0.322 0.000 1.081 352 S CB 1.044 64.543 63.200 0.499 0.000 1.007 352 S HN 0.519 nan 8.310 nan 0.000 0.475 353 L N 3.021 124.473 121.223 0.382 0.000 2.346 353 L HA 0.676 5.015 4.340 -0.002 0.000 0.276 353 L C -0.838 176.261 176.870 0.380 0.000 1.006 353 L CA -1.024 54.045 54.840 0.383 0.000 0.817 353 L CB 1.662 43.874 42.059 0.255 0.000 1.272 353 L HN 0.301 nan 8.230 nan 0.000 0.421 354 V N 1.775 121.848 119.914 0.265 0.000 2.417 354 V HA 0.682 4.801 4.120 -0.002 0.000 0.291 354 V C 0.062 176.323 176.094 0.279 0.000 1.024 354 V CA -0.167 62.252 62.300 0.198 0.000 0.861 354 V CB 1.816 33.489 31.823 -0.251 0.000 0.985 354 V HN 0.925 nan 8.190 nan 0.000 0.436 355 T N 2.771 117.452 114.554 0.212 0.000 2.671 355 T HA 0.816 5.165 4.350 -0.002 0.000 0.300 355 T C -1.295 173.399 174.700 -0.010 0.000 1.238 355 T CA 0.249 62.411 62.100 0.104 0.000 1.020 355 T CB 1.910 70.783 68.868 0.009 0.000 1.503 355 T HN 1.013 nan 8.240 nan 0.000 0.497 356 A N 0.642 123.409 122.820 -0.088 0.000 2.380 356 A HA 0.650 4.969 4.320 -0.002 0.000 0.315 356 A C 0.653 178.083 177.584 -0.257 0.000 1.101 356 A CA -0.189 51.733 52.037 -0.191 0.000 0.771 356 A CB 1.152 20.078 19.000 -0.125 0.000 1.287 356 A HN 0.885 nan 8.150 nan 0.000 0.436 357 D N -0.116 120.094 120.400 -0.318 0.000 2.234 357 D HA 0.093 4.732 4.640 -0.002 0.000 0.205 357 D C 0.477 176.756 176.300 -0.036 0.000 0.962 357 D CA 1.966 55.897 54.000 -0.115 0.000 0.855 357 D CB -0.313 40.567 40.800 0.134 0.000 0.951 357 D HN 0.849 nan 8.370 nan 0.000 0.500 358 H N -4.190 114.851 119.070 -0.048 0.000 2.868 358 H HA 0.530 5.085 4.556 -0.001 0.000 0.278 358 H C -1.076 174.211 175.328 -0.068 0.000 1.454 358 H CA -0.671 55.344 56.048 -0.054 0.000 1.145 358 H CB 0.378 30.075 29.762 -0.108 0.000 1.808 358 H HN -0.081 nan 8.280 nan 0.000 0.500 359 S N -1.215 114.577 115.700 0.154 0.000 2.667 359 S HA 0.542 5.011 4.470 -0.002 0.000 0.292 359 S C -0.929 173.725 174.600 0.090 0.000 1.108 359 S CA -0.453 57.835 58.200 0.146 0.000 0.992 359 S CB 0.675 63.960 63.200 0.141 0.000 1.269 359 S HN 0.677 nan 8.310 nan 0.000 0.528 360 H N -0.686 118.478 119.070 0.157 0.000 2.985 360 H HA 0.322 4.877 4.556 -0.002 0.000 0.360 360 H C -0.437 174.978 175.328 0.145 0.000 1.221 360 H CA -0.324 55.809 56.048 0.142 0.000 1.121 360 H CB 1.556 31.290 29.762 -0.047 0.000 1.854 360 H HN 0.472 nan 8.280 nan 0.000 0.551 361 V N -0.059 120.052 119.914 0.329 0.000 3.273 361 V HA 0.162 4.281 4.120 -0.002 0.000 0.379 361 V C 0.061 176.314 176.094 0.266 0.000 1.256 361 V CA -0.023 62.432 62.300 0.258 0.000 1.455 361 V CB -1.842 30.122 31.823 0.235 0.000 1.247 361 V HN 0.326 nan 8.190 nan 0.000 0.469 362 F N 2.868 122.804 119.950 -0.023 0.000 2.411 362 F HA 0.719 5.245 4.527 -0.002 0.000 0.350 362 F C 0.481 176.178 175.800 -0.171 0.000 1.114 362 F CA -0.456 57.355 58.000 -0.315 0.000 1.135 362 F CB 1.291 39.994 39.000 -0.494 0.000 1.120 362 F HN 0.381 nan 8.300 nan 0.000 0.495 363 S N 6.106 121.364 115.700 -0.738 0.000 2.568 363 S HA 0.685 5.154 4.470 -0.002 0.000 0.293 363 S C -1.369 172.872 174.600 -0.598 0.000 1.089 363 S CA -0.706 57.172 58.200 -0.536 0.000 0.945 363 S CB 1.886 64.939 63.200 -0.244 0.000 1.077 363 S HN 0.651 nan 8.310 nan 0.000 0.485 364 F N 1.687 121.316 119.950 -0.535 0.000 2.434 364 F HA 0.801 5.327 4.527 -0.002 0.000 0.355 364 F C 0.053 175.694 175.800 -0.265 0.000 1.115 364 F CA -0.515 57.240 58.000 -0.407 0.000 1.010 364 F CB 0.876 39.666 39.000 -0.349 0.000 1.234 364 F HN 1.023 nan 8.300 nan 0.000 0.439 365 G N 2.219 110.788 108.800 -0.385 0.000 3.085 365 G HA2 0.620 4.579 3.960 -0.002 0.000 0.264 365 G HA3 0.620 4.579 3.960 -0.002 0.000 0.264 365 G C -0.023 174.623 174.900 -0.423 0.000 1.206 365 G CA -0.272 44.540 45.100 -0.480 0.000 0.809 365 G HN 1.439 nan 8.290 nan 0.000 0.592 366 G N -1.593 106.972 108.800 -0.392 0.000 2.752 366 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.234 366 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.234 366 G C -0.722 173.756 174.900 -0.703 0.000 1.367 366 G CA 0.301 45.190 45.100 -0.351 0.000 0.879 366 G HN 1.179 nan 8.290 nan 0.000 0.563 367 Y N 1.233 121.485 120.300 -0.081 0.000 2.562 367 Y HA 0.425 4.974 4.550 -0.002 0.000 0.363 367 Y C -1.516 174.338 175.900 -0.077 0.000 0.991 367 Y CA -1.128 56.916 58.100 -0.092 0.000 1.121 367 Y CB 0.973 39.398 38.460 -0.058 0.000 1.159 367 Y HN 0.479 nan 8.280 nan 0.000 0.651 368 P HA 0.104 nan 4.420 nan 0.000 0.272 368 P C -0.055 177.271 177.300 0.044 0.000 1.223 368 P CA -0.110 63.000 63.100 0.017 0.000 0.784 368 P CB 1.638 33.366 31.700 0.046 0.000 0.923 369 L N 1.619 122.864 121.223 0.036 0.000 2.439 369 L HA 0.238 4.577 4.340 -0.002 0.000 0.269 369 L C 1.349 178.244 176.870 0.042 0.000 1.179 369 L CA -0.686 54.174 54.840 0.034 0.000 0.828 369 L CB 0.003 42.075 42.059 0.021 0.000 1.106 369 L HN 0.413 nan 8.230 nan 0.000 0.467 370 R N 1.512 122.037 120.500 0.041 0.000 2.537 370 R HA 0.127 4.466 4.340 -0.002 0.000 0.281 370 R C 0.940 177.258 176.300 0.031 0.000 0.988 370 R CA 1.270 57.396 56.100 0.044 0.000 1.077 370 R CB -0.148 30.176 30.300 0.040 0.000 0.932 370 R HN 0.826 nan 8.270 nan 0.000 0.409 371 G N 2.240 111.058 108.800 0.030 0.000 2.199 371 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.254 371 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.254 371 G C -0.004 174.902 174.900 0.010 0.000 0.982 371 G CA 0.405 45.514 45.100 0.015 0.000 0.632 371 G HN 0.992 nan 8.290 nan 0.000 0.529 372 S N -0.035 115.676 115.700 0.018 0.000 2.585 372 S HA 0.622 5.091 4.470 -0.002 0.000 0.273 372 S C 0.595 175.192 174.600 -0.005 0.000 1.339 372 S CA 0.663 58.871 58.200 0.013 0.000 1.028 372 S CB 1.799 65.011 63.200 0.020 0.000 0.906 372 S HN 1.569 nan 8.310 nan 0.000 0.528 373 S N 1.054 116.752 115.700 -0.003 0.000 2.549 373 S HA 0.065 4.534 4.470 -0.002 0.000 0.286 373 S C 1.030 175.570 174.600 -0.101 0.000 1.314 373 S CA -0.668 57.517 58.200 -0.025 0.000 1.062 373 S CB -0.353 62.884 63.200 0.062 0.000 0.865 373 S HN 0.720 nan 8.310 nan 0.000 0.498 374 I N 4.774 125.163 120.570 -0.301 0.000 2.530 374 I HA -0.028 4.141 4.170 -0.002 0.000 0.257 374 I C 0.725 176.576 176.117 -0.444 0.000 1.179 374 I CA 1.512 62.515 61.300 -0.495 0.000 1.440 374 I CB -0.222 37.301 38.000 -0.796 0.000 1.087 374 I HN 0.744 nan 8.210 nan 0.000 0.440 375 F N 0.155 120.132 119.950 0.046 0.000 2.732 375 F HA 0.384 4.909 4.527 -0.002 0.000 0.303 375 F C 1.547 177.370 175.800 0.039 0.000 1.110 375 F CA -0.078 57.976 58.000 0.089 0.000 1.355 375 F CB -1.188 37.898 39.000 0.142 0.000 1.081 375 F HN -0.042 nan 8.300 nan 0.000 0.565 376 G N 0.283 109.151 108.800 0.112 0.000 2.563 376 G HA2 0.499 4.458 3.960 -0.002 0.000 0.283 376 G HA3 0.499 4.458 3.960 -0.002 0.000 0.283 376 G C -0.356 174.545 174.900 0.002 0.000 1.309 376 G CA -0.694 44.434 45.100 0.048 0.000 1.022 376 G HN 0.033 nan 8.290 nan 0.000 0.501 377 L N 0.528 121.723 121.223 -0.047 0.000 2.371 377 L HA 0.464 4.803 4.340 -0.002 0.000 0.272 377 L C 1.089 177.844 176.870 -0.190 0.000 1.124 377 L CA -0.779 53.989 54.840 -0.120 0.000 0.816 377 L CB 1.188 43.182 42.059 -0.109 0.000 1.129 377 L HN 0.578 nan 8.230 nan 0.000 0.448 378 A N 4.461 127.044 122.820 -0.396 0.000 2.498 378 A HA 0.382 4.701 4.320 -0.002 0.000 0.239 378 A C -2.223 175.161 177.584 -0.333 0.000 1.068 378 A CA -0.947 50.809 52.037 -0.468 0.000 0.766 378 A CB -0.540 17.863 19.000 -0.994 0.000 1.003 378 A HN 0.462 nan 8.150 nan 0.000 0.497 379 P HA 0.391 nan 4.420 nan 0.000 0.268 379 P C 0.470 177.757 177.300 -0.023 0.000 1.204 379 P CA 1.817 64.882 63.100 -0.059 0.000 0.768 379 P CB 0.514 32.215 31.700 0.002 0.000 0.842 380 G N 1.596 110.400 108.800 0.007 0.000 2.721 380 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.686 380 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.686 380 G C -0.948 174.034 174.900 0.136 0.000 1.236 380 G CA -0.945 44.199 45.100 0.073 0.000 0.786 380 G HN 0.399 nan 8.290 nan 0.000 0.616 381 K N 0.613 121.095 120.400 0.137 0.000 2.202 381 K HA 0.716 5.035 4.320 -0.002 0.000 0.264 381 K C 1.109 177.841 176.600 0.219 0.000 1.010 381 K CA 0.270 56.660 56.287 0.171 0.000 0.940 381 K CB 1.272 33.830 32.500 0.097 0.000 0.983 381 K HN 1.217 nan 8.250 nan 0.000 0.475 382 A N 1.332 124.276 122.820 0.206 0.000 2.267 382 A HA 0.154 4.473 4.320 -0.002 0.000 0.271 382 A C 1.275 178.867 177.584 0.013 0.000 1.131 382 A CA -0.024 52.028 52.037 0.025 0.000 0.818 382 A CB 0.195 19.144 19.000 -0.084 0.000 1.118 382 A HN 0.646 nan 8.150 nan 0.000 0.501 383 R N -0.119 120.364 120.500 -0.029 0.000 2.193 383 R HA -0.097 4.242 4.340 -0.002 0.000 0.229 383 R C 0.532 176.832 176.300 -0.001 0.000 1.110 383 R CA 1.856 57.950 56.100 -0.011 0.000 0.988 383 R CB -0.281 30.006 30.300 -0.023 0.000 0.871 383 R HN 0.839 nan 8.270 nan 0.000 0.458 384 D N -0.995 119.405 120.400 -0.001 0.000 2.325 384 D HA 0.012 4.651 4.640 -0.002 0.000 0.225 384 D C -0.056 176.256 176.300 0.020 0.000 1.096 384 D CA -0.125 53.879 54.000 0.007 0.000 0.844 384 D CB 0.242 41.044 40.800 0.002 0.000 0.925 384 D HN -0.082 nan 8.370 nan 0.000 0.513 385 R N -0.964 119.553 120.500 0.030 0.000 3.963 385 R HA -0.156 4.183 4.340 -0.002 0.000 0.394 385 R C -0.458 175.872 176.300 0.049 0.000 1.131 385 R CA 0.666 56.788 56.100 0.038 0.000 1.059 385 R CB -2.631 27.686 30.300 0.027 0.000 1.614 385 R HN 0.434 nan 8.270 nan 0.000 0.546 386 K N -0.015 120.422 120.400 0.062 0.000 2.221 386 K HA 0.753 5.072 4.320 -0.002 0.000 0.243 386 K C 0.274 176.951 176.600 0.129 0.000 0.968 386 K CA -0.124 56.208 56.287 0.074 0.000 0.846 386 K CB 1.792 34.328 32.500 0.060 0.000 1.141 386 K HN 0.127 nan 8.250 nan 0.000 0.434 387 A N 1.120 124.009 122.820 0.115 0.000 2.386 387 A HA 0.363 4.682 4.320 -0.002 0.000 0.246 387 A C -0.827 176.902 177.584 0.242 0.000 1.089 387 A CA 0.233 52.351 52.037 0.135 0.000 0.790 387 A CB -0.148 18.878 19.000 0.044 0.000 1.042 387 A HN 0.700 nan 8.150 nan 0.000 0.497 388 Y N -1.918 118.403 120.300 0.036 0.000 2.625 388 Y HA 0.689 5.238 4.550 -0.002 0.000 0.338 388 Y C -0.027 175.907 175.900 0.058 0.000 1.123 388 Y CA -0.698 57.434 58.100 0.053 0.000 1.046 388 Y CB 0.460 38.946 38.460 0.042 0.000 1.299 388 Y HN 0.760 nan 8.280 nan 0.000 0.464 389 T N -1.134 113.503 114.554 0.139 0.000 2.922 389 T HA 0.380 4.729 4.350 -0.002 0.000 0.285 389 T C 1.111 175.835 174.700 0.040 0.000 1.005 389 T CA -0.167 61.974 62.100 0.067 0.000 1.061 389 T CB 1.443 70.446 68.868 0.224 0.000 1.007 389 T HN 1.359 nan 8.240 nan 0.000 0.502 390 V N 0.238 120.158 119.914 0.011 0.000 2.626 390 V HA 0.204 4.322 4.120 -0.002 0.000 0.252 390 V C 0.767 176.920 176.094 0.099 0.000 1.067 390 V CA 0.766 63.089 62.300 0.039 0.000 1.081 390 V CB -1.034 30.853 31.823 0.107 0.000 0.686 390 V HN 0.721 nan 8.190 nan 0.000 0.468 391 L N 1.523 122.817 121.223 0.118 0.000 2.275 391 L HA 0.639 4.978 4.340 -0.002 0.000 0.288 391 L C -0.461 176.448 176.870 0.065 0.000 1.046 391 L CA -0.146 54.719 54.840 0.041 0.000 0.805 391 L CB 1.342 43.523 42.059 0.203 0.000 1.193 391 L HN 0.197 nan 8.230 nan 0.000 0.426 392 L N 2.587 123.742 121.223 -0.113 0.000 2.409 392 L HA 0.559 4.898 4.340 -0.002 0.000 0.255 392 L C -1.417 175.342 176.870 -0.186 0.000 1.027 392 L CA -0.769 54.066 54.840 -0.007 0.000 0.834 392 L CB 2.578 44.674 42.059 0.061 0.000 1.426 392 L HN 0.295 nan 8.230 nan 0.000 0.411 393 Y N -1.181 119.217 120.300 0.164 0.000 2.524 393 Y HA 0.418 4.967 4.550 -0.002 0.000 0.344 393 Y C 0.967 176.944 175.900 0.128 0.000 1.012 393 Y CA -0.329 57.873 58.100 0.170 0.000 1.068 393 Y CB 2.100 40.680 38.460 0.200 0.000 1.249 393 Y HN 0.631 nan 8.280 nan 0.000 0.468 394 G N 1.160 110.125 108.800 0.276 0.000 2.402 394 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.216 394 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.216 394 G C -0.018 174.993 174.900 0.185 0.000 1.162 394 G CA 1.003 46.211 45.100 0.181 0.000 0.777 394 G HN 0.711 nan 8.290 nan 0.000 0.539 395 N N -2.423 116.405 118.700 0.213 0.000 2.774 395 N HA 0.625 5.364 4.740 -0.002 0.000 0.264 395 N C -0.250 175.348 175.510 0.145 0.000 1.415 395 N CA -0.011 53.130 53.050 0.151 0.000 0.815 395 N CB 1.240 39.785 38.487 0.097 0.000 1.514 395 N HN 0.789 nan 8.380 nan 0.000 0.523 396 G N -1.548 107.307 108.800 0.091 0.000 2.343 396 G HA2 0.071 4.030 3.960 -0.002 0.000 0.465 396 G HA3 0.071 4.030 3.960 -0.002 0.000 0.465 396 G C -2.701 172.232 174.900 0.054 0.000 1.282 396 G CA -0.418 44.708 45.100 0.044 0.000 0.996 396 G HN 0.573 nan 8.290 nan 0.000 0.521 397 P HA 0.146 nan 4.420 nan 0.000 0.249 397 P C 1.445 178.762 177.300 0.029 0.000 1.229 397 P CA 1.252 64.370 63.100 0.031 0.000 0.788 397 P CB 0.182 31.887 31.700 0.007 0.000 1.072 398 G N -1.026 107.789 108.800 0.025 0.000 2.813 398 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.209 398 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.209 398 G C 0.103 175.051 174.900 0.079 0.000 1.150 398 G CA -0.121 44.983 45.100 0.007 0.000 0.785 398 G HN 0.248 nan 8.290 nan 0.000 0.535 399 Y N 1.344 121.658 120.300 0.023 0.000 2.544 399 Y HA 0.405 4.955 4.550 -0.001 0.000 0.330 399 Y C -0.464 175.454 175.900 0.029 0.000 1.136 399 Y CA -0.282 57.841 58.100 0.039 0.000 1.417 399 Y CB 0.763 39.247 38.460 0.040 0.000 1.229 399 Y HN -0.101 nan 8.280 nan 0.000 0.532 400 V N 7.746 127.461 119.914 -0.331 0.000 2.888 400 V HA 0.403 4.522 4.120 -0.002 0.000 0.309 400 V C -0.850 175.064 176.094 -0.300 0.000 1.114 400 V CA -1.175 61.023 62.300 -0.171 0.000 0.940 400 V CB 2.096 33.882 31.823 -0.061 0.000 1.021 400 V HN 0.616 nan 8.190 nan 0.000 0.426 401 L N 4.156 125.314 121.223 -0.108 0.000 2.349 401 L HA 0.592 4.931 4.340 -0.002 0.000 0.278 401 L C -0.244 176.620 176.870 -0.010 0.000 0.996 401 L CA -0.546 54.256 54.840 -0.063 0.000 0.825 401 L CB 1.756 43.819 42.059 0.006 0.000 1.243 401 L HN 0.496 nan 8.230 nan 0.000 0.412 402 K N 3.306 123.699 120.400 -0.012 0.000 2.235 402 K HA 0.232 4.551 4.320 -0.002 0.000 0.266 402 K C -0.714 175.891 176.600 0.008 0.000 0.980 402 K CA -0.718 55.573 56.287 0.006 0.000 0.849 402 K CB 1.422 33.928 32.500 0.009 0.000 1.098 402 K HN 0.558 nan 8.250 nan 0.000 0.445 403 D N 2.181 122.590 120.400 0.014 0.000 2.686 403 D HA -0.195 4.444 4.640 -0.002 0.000 0.235 403 D C 0.802 177.111 176.300 0.015 0.000 1.160 403 D CA 1.547 55.556 54.000 0.015 0.000 0.645 403 D CB -0.941 39.867 40.800 0.013 0.000 1.039 403 D HN 1.122 nan 8.370 nan 0.000 0.423 404 G N -1.396 107.415 108.800 0.019 0.000 2.168 404 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.263 404 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.263 404 G C 0.358 175.266 174.900 0.014 0.000 0.977 404 G CA 0.904 46.017 45.100 0.022 0.000 0.659 404 G HN 1.218 nan 8.290 nan 0.000 0.533 405 A N -0.792 122.028 122.820 0.001 0.000 2.423 405 A HA 0.862 5.181 4.320 -0.002 0.000 0.304 405 A C 0.323 177.885 177.584 -0.036 0.000 1.104 405 A CA -0.042 51.989 52.037 -0.009 0.000 0.757 405 A CB 0.981 19.981 19.000 -0.000 0.000 1.313 405 A HN 0.695 nan 8.150 nan 0.000 0.423 406 R N 1.010 121.480 120.500 -0.050 0.000 2.522 406 R HA 0.285 4.623 4.340 -0.002 0.000 0.284 406 R C -2.440 173.844 176.300 -0.026 0.000 1.032 406 R CA -1.019 55.037 56.100 -0.074 0.000 1.049 406 R CB 0.188 30.451 30.300 -0.063 0.000 0.956 406 R HN 0.415 nan 8.270 nan 0.000 0.422 407 P HA 0.050 nan 4.420 nan 0.000 0.274 407 P C -0.892 176.435 177.300 0.046 0.000 1.231 407 P CA -0.353 62.758 63.100 0.020 0.000 0.790 407 P CB 0.653 32.373 31.700 0.034 0.000 0.951 408 D N 0.236 120.663 120.400 0.045 0.000 2.371 408 D HA 0.232 4.871 4.640 -0.002 0.000 0.242 408 D C -0.825 175.512 176.300 0.062 0.000 1.218 408 D CA 0.125 54.157 54.000 0.053 0.000 0.945 408 D CB 0.849 41.672 40.800 0.037 0.000 1.137 408 D HN 0.047 nan 8.370 nan 0.000 0.464 409 V N 0.638 120.582 119.914 0.051 0.000 2.888 409 V HA 0.566 4.685 4.120 -0.002 0.000 0.309 409 V C -0.491 175.587 176.094 -0.028 0.000 1.114 409 V CA -0.282 62.029 62.300 0.018 0.000 0.940 409 V CB 2.001 33.852 31.823 0.046 0.000 1.021 409 V HN 0.799 nan 8.190 nan 0.000 0.426 410 T N 1.681 116.195 114.554 -0.067 0.000 2.952 410 T HA 0.506 4.854 4.350 -0.002 0.000 0.286 410 T C 0.735 175.371 174.700 -0.107 0.000 1.024 410 T CA -0.470 61.590 62.100 -0.066 0.000 1.029 410 T CB 1.729 70.568 68.868 -0.047 0.000 1.094 410 T HN 0.682 nan 8.240 nan 0.000 0.515 411 E N 0.663 120.819 120.200 -0.074 0.000 2.118 411 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 411 E C 2.141 178.694 176.600 -0.079 0.000 0.992 411 E CA 1.417 57.777 56.400 -0.067 0.000 0.804 411 E CB -0.385 29.295 29.700 -0.032 0.000 0.741 411 E HN 0.718 nan 8.360 nan 0.000 0.458 412 S N 0.594 116.251 115.700 -0.071 0.000 2.356 412 S HA -0.191 4.278 4.470 -0.002 0.000 0.223 412 S C 1.806 176.340 174.600 -0.111 0.000 1.032 412 S CA 1.454 59.613 58.200 -0.069 0.000 1.005 412 S CB 0.005 63.177 63.200 -0.048 0.000 0.867 412 S HN 0.239 nan 8.310 nan 0.000 0.449 413 E N 0.845 120.956 120.200 -0.147 0.000 2.031 413 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 413 E C 2.446 178.762 176.600 -0.473 0.000 0.994 413 E CA 1.537 57.810 56.400 -0.213 0.000 0.800 413 E CB -0.270 29.314 29.700 -0.193 0.000 0.752 413 E HN 0.741 nan 8.360 nan 0.000 0.447 414 S N 0.051 115.385 115.700 -0.611 0.000 2.442 414 S HA -0.065 4.404 4.470 -0.002 0.000 0.236 414 S C 1.973 176.427 174.600 -0.243 0.000 1.007 414 S CA 0.947 58.659 58.200 -0.814 0.000 0.965 414 S CB -0.154 62.788 63.200 -0.430 0.000 0.773 414 S HN 0.289 nan 8.310 nan 0.000 0.504 415 G N 0.795 109.515 108.800 -0.133 0.000 3.042 415 G HA2 0.198 4.157 3.960 -0.002 0.000 0.212 415 G HA3 0.198 4.157 3.960 -0.002 0.000 0.212 415 G C 0.354 175.139 174.900 -0.193 0.000 1.166 415 G CA 0.181 45.261 45.100 -0.034 0.000 0.767 415 G HN 0.575 nan 8.290 nan 0.000 0.546 416 S N 0.741 116.323 115.700 -0.196 0.000 2.564 416 S HA 0.288 4.757 4.470 -0.002 0.000 0.278 416 S C -1.014 173.308 174.600 -0.463 0.000 1.333 416 S CA -1.048 56.994 58.200 -0.262 0.000 1.048 416 S CB 1.616 64.750 63.200 -0.110 0.000 0.900 416 S HN -0.043 nan 8.310 nan 0.000 0.505 417 P HA 0.010 nan 4.420 nan 0.000 0.225 417 P C 0.392 177.493 177.300 -0.331 0.000 1.148 417 P CA 0.860 63.402 63.100 -0.929 0.000 0.779 417 P CB 0.130 31.368 31.700 -0.769 0.000 0.780 418 E N -2.771 117.326 120.200 -0.172 0.000 2.472 418 E HA 0.026 4.375 4.350 -0.002 0.000 0.196 418 E C 0.125 176.729 176.600 0.007 0.000 1.033 418 E CA -0.285 56.082 56.400 -0.054 0.000 0.886 418 E CB -0.665 29.021 29.700 -0.023 0.000 0.944 418 E HN 0.259 nan 8.360 nan 0.000 0.492 419 Y N 2.054 122.298 120.300 -0.092 0.000 2.620 419 Y HA 0.025 4.574 4.550 -0.001 0.000 0.330 419 Y C -0.074 175.853 175.900 0.045 0.000 1.186 419 Y CA -0.017 58.073 58.100 -0.017 0.000 1.467 419 Y CB 0.382 38.837 38.460 -0.007 0.000 1.262 419 Y HN -0.194 nan 8.280 nan 0.000 0.550 420 R N 5.477 125.558 120.500 -0.699 0.000 2.229 420 R HA 0.199 4.538 4.340 -0.002 0.000 0.332 420 R C -0.521 175.305 176.300 -0.791 0.000 0.989 420 R CA -0.905 54.892 56.100 -0.506 0.000 0.842 420 R CB 0.913 31.050 30.300 -0.272 0.000 1.119 420 R HN 0.677 nan 8.270 nan 0.000 0.456 421 Q N 2.008 121.693 119.800 -0.192 0.000 2.361 421 Q HA -0.017 4.322 4.340 -0.002 0.000 0.276 421 Q C -0.039 176.066 176.000 0.176 0.000 1.022 421 Q CA 0.573 56.465 55.803 0.149 0.000 0.898 421 Q CB 0.531 29.572 28.738 0.504 0.000 1.246 421 Q HN 0.353 nan 8.270 nan 0.000 0.410 422 Q N 0.578 120.493 119.800 0.192 0.000 2.474 422 Q HA 0.315 4.654 4.340 -0.002 0.000 0.256 422 Q C -0.324 175.825 176.000 0.248 0.000 1.048 422 Q CA 0.082 55.986 55.803 0.168 0.000 0.922 422 Q CB 0.741 29.561 28.738 0.135 0.000 1.288 422 Q HN 0.778 nan 8.270 nan 0.000 0.484 423 S N -0.979 114.870 115.700 0.248 0.000 2.697 423 S HA 0.653 5.122 4.470 -0.002 0.000 0.289 423 S C 0.075 174.873 174.600 0.330 0.000 1.149 423 S CA -0.371 58.002 58.200 0.288 0.000 0.850 423 S CB 1.393 64.765 63.200 0.286 0.000 1.151 423 S HN 0.622 nan 8.310 nan 0.000 0.491 424 A N 0.118 123.094 122.820 0.259 0.000 2.016 424 A HA 0.507 4.826 4.320 -0.002 0.000 0.217 424 A C 0.473 178.174 177.584 0.195 0.000 1.162 424 A CA 0.784 52.965 52.037 0.241 0.000 0.662 424 A CB -0.364 18.713 19.000 0.129 0.000 0.812 424 A HN 0.980 nan 8.150 nan 0.000 0.450 425 V N 1.459 121.420 119.914 0.077 0.000 2.612 425 V HA 0.321 4.440 4.120 -0.002 0.000 0.301 425 V C -2.904 173.075 176.094 -0.192 0.000 1.059 425 V CA -1.845 60.343 62.300 -0.187 0.000 0.886 425 V CB 2.278 34.057 31.823 -0.073 0.000 1.007 425 V HN 0.167 nan 8.190 nan 0.000 0.426 426 P HA 0.405 nan 4.420 nan 0.000 0.276 426 P C -1.113 176.140 177.300 -0.078 0.000 1.243 426 P CA 0.062 63.065 63.100 -0.161 0.000 0.768 426 P CB 1.049 32.622 31.700 -0.211 0.000 0.856 427 L N 2.620 123.838 121.223 -0.007 0.000 2.409 427 L HA 0.316 4.655 4.340 -0.002 0.000 0.262 427 L C 1.167 178.046 176.870 0.016 0.000 0.992 427 L CA -0.801 54.039 54.840 0.000 0.000 0.817 427 L CB 2.051 44.118 42.059 0.014 0.000 1.350 427 L HN 0.123 nan 8.230 nan 0.000 0.411 428 D N 0.549 120.955 120.400 0.011 0.000 2.158 428 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 428 D C 0.062 176.375 176.300 0.022 0.000 0.995 428 D CA 1.625 55.634 54.000 0.014 0.000 0.846 428 D CB 0.395 41.198 40.800 0.005 0.000 0.941 428 D HN 0.453 nan 8.370 nan 0.000 0.456 429 E N 0.498 120.717 120.200 0.031 0.000 2.248 429 E HA 0.138 4.487 4.350 -0.002 0.000 0.267 429 E C -0.299 176.379 176.600 0.130 0.000 0.877 429 E CA -0.608 55.839 56.400 0.078 0.000 0.759 429 E CB 2.470 32.185 29.700 0.026 0.000 1.182 429 E HN 0.001 nan 8.360 nan 0.000 0.418 430 E N 2.173 122.471 120.200 0.163 0.000 2.418 430 E HA 0.019 4.368 4.350 -0.002 0.000 0.261 430 E C -0.549 176.245 176.600 0.324 0.000 1.070 430 E CA 0.213 56.712 56.400 0.164 0.000 0.931 430 E CB 0.898 30.593 29.700 -0.008 0.000 0.954 430 E HN 0.568 nan 8.360 nan 0.000 0.439 431 T N 0.908 115.609 114.554 0.245 0.000 2.928 431 T HA 0.300 4.649 4.350 -0.002 0.000 0.284 431 T C 0.325 175.158 174.700 0.221 0.000 1.008 431 T CA -0.570 61.651 62.100 0.202 0.000 1.057 431 T CB 0.503 69.435 68.868 0.107 0.000 1.018 431 T HN 0.508 nan 8.240 nan 0.000 0.493 432 H N 0.286 119.361 119.070 0.008 0.000 2.964 432 H HA 0.408 4.963 4.556 -0.002 0.000 0.368 432 H C 0.582 175.878 175.328 -0.054 0.000 1.212 432 H CA -0.223 55.676 56.048 -0.248 0.000 1.421 432 H CB 0.371 29.907 29.762 -0.377 0.000 1.385 432 H HN 0.955 nan 8.280 nan 0.000 0.614 433 A N 0.645 123.532 122.820 0.111 0.000 2.384 433 A HA 0.521 4.840 4.320 -0.002 0.000 0.312 433 A C 1.077 178.742 177.584 0.134 0.000 1.113 433 A CA -0.156 51.958 52.037 0.128 0.000 0.779 433 A CB 1.303 20.384 19.000 0.134 0.000 1.307 433 A HN 0.844 nan 8.150 nan 0.000 0.436 434 G N 0.109 108.983 108.800 0.124 0.000 3.126 434 G HA2 0.260 4.219 3.960 -0.002 0.000 0.224 434 G HA3 0.260 4.219 3.960 -0.002 0.000 0.224 434 G C 0.425 175.393 174.900 0.114 0.000 1.142 434 G CA 0.336 45.517 45.100 0.136 0.000 0.759 434 G HN 0.810 nan 8.290 nan 0.000 0.550 435 E N 1.571 121.828 120.200 0.094 0.000 2.392 435 E HA 0.058 4.407 4.350 -0.002 0.000 0.259 435 E C -1.057 175.589 176.600 0.077 0.000 1.108 435 E CA -0.447 55.995 56.400 0.072 0.000 0.916 435 E CB 0.693 30.427 29.700 0.057 0.000 0.989 435 E HN -0.043 nan 8.360 nan 0.000 0.432 436 D N 0.649 121.083 120.400 0.057 0.000 2.449 436 D HA 0.117 4.756 4.640 -0.002 0.000 0.236 436 D C 0.228 176.550 176.300 0.036 0.000 1.149 436 D CA 0.097 54.125 54.000 0.046 0.000 0.878 436 D CB 0.782 41.595 40.800 0.020 0.000 1.198 436 D HN 0.412 nan 8.370 nan 0.000 0.446 437 V N -1.801 118.127 119.914 0.024 0.000 2.994 437 V HA 0.852 4.971 4.120 -0.002 0.000 0.318 437 V C -0.032 176.034 176.094 -0.046 0.000 1.085 437 V CA -1.203 61.101 62.300 0.007 0.000 0.998 437 V CB 1.529 33.358 31.823 0.011 0.000 1.063 437 V HN 0.586 nan 8.190 nan 0.000 0.447 438 A N 1.762 124.530 122.820 -0.088 0.000 2.322 438 A HA 0.745 5.064 4.320 -0.002 0.000 0.269 438 A C -0.248 177.173 177.584 -0.271 0.000 1.094 438 A CA -0.453 51.417 52.037 -0.279 0.000 0.807 438 A CB 0.736 19.416 19.000 -0.534 0.000 1.047 438 A HN 1.385 nan 8.150 nan 0.000 0.487 439 V N 1.745 121.460 119.914 -0.331 0.000 2.540 439 V HA 0.517 4.636 4.120 -0.002 0.000 0.302 439 V C -1.063 174.860 176.094 -0.286 0.000 1.035 439 V CA -0.244 61.959 62.300 -0.161 0.000 0.873 439 V CB 0.984 32.812 31.823 0.008 0.000 0.992 439 V HN 0.681 nan 8.190 nan 0.000 0.428 440 F N 2.511 122.487 119.950 0.043 0.000 2.469 440 F HA 0.876 5.402 4.527 -0.002 0.000 0.332 440 F C 0.401 176.374 175.800 0.287 0.000 1.103 440 F CA -0.592 57.453 58.000 0.074 0.000 0.979 440 F CB 2.058 40.902 39.000 -0.259 0.000 1.137 440 F HN 0.606 nan 8.300 nan 0.000 0.463 441 A N 3.422 126.659 122.820 0.695 0.000 2.486 441 A HA 0.941 5.260 4.320 -0.002 0.000 0.300 441 A C -1.008 176.926 177.584 0.584 0.000 1.048 441 A CA -0.925 51.512 52.037 0.668 0.000 0.696 441 A CB 1.976 21.238 19.000 0.436 0.000 1.278 441 A HN 0.930 nan 8.150 nan 0.000 0.405 442 R N 0.912 121.600 120.500 0.314 0.000 2.739 442 R HA 0.856 5.195 4.340 -0.002 0.000 0.271 442 R C 0.189 176.534 176.300 0.076 0.000 1.010 442 R CA -0.090 56.045 56.100 0.059 0.000 0.897 442 R CB 1.256 31.293 30.300 -0.438 0.000 1.236 442 R HN 2.562 nan 8.270 nan 0.000 0.466 443 G N 0.666 109.518 108.800 0.086 0.000 2.549 443 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.404 443 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.404 443 G C -2.853 172.114 174.900 0.111 0.000 1.292 443 G CA -0.857 44.284 45.100 0.068 0.000 0.935 443 G HN 0.551 nan 8.290 nan 0.000 0.512 444 P HA 0.337 nan 4.420 nan 0.000 0.267 444 P C 0.143 177.506 177.300 0.106 0.000 1.209 444 P CA 0.843 63.995 63.100 0.086 0.000 0.763 444 P CB 0.792 32.511 31.700 0.032 0.000 0.816 445 Q N 1.419 121.322 119.800 0.172 0.000 2.374 445 Q HA -0.261 4.078 4.340 -0.002 0.000 0.218 445 Q C 1.291 177.247 176.000 -0.072 0.000 0.691 445 Q CA 1.508 57.361 55.803 0.084 0.000 1.340 445 Q CB -2.809 26.015 28.738 0.143 0.000 1.498 445 Q HN 0.616 nan 8.270 nan 0.000 0.739 446 A N 1.130 123.979 122.820 0.049 0.000 2.019 446 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 446 A C 1.757 179.131 177.584 -0.351 0.000 1.164 446 A CA 1.777 53.843 52.037 0.049 0.000 0.644 446 A CB -0.926 18.259 19.000 0.308 0.000 0.805 446 A HN 0.702 nan 8.150 nan 0.000 0.449 447 H N -0.298 118.324 119.070 -0.746 0.000 2.518 447 H HA 0.003 4.558 4.556 -0.002 0.000 0.289 447 H C 1.546 176.628 175.328 -0.411 0.000 1.051 447 H CA 1.285 56.616 56.048 -1.195 0.000 1.280 447 H CB -0.659 28.671 29.762 -0.721 0.000 1.380 447 H HN 0.479 nan 8.280 nan 0.000 0.566 448 L N 1.119 121.937 121.223 -0.674 0.000 2.291 448 L HA 0.011 4.350 4.340 -0.002 0.000 0.214 448 L C 0.696 177.695 176.870 0.216 0.000 1.120 448 L CA 0.071 54.784 54.840 -0.212 0.000 0.799 448 L CB 0.049 41.996 42.059 -0.187 0.000 0.925 448 L HN 0.020 nan 8.230 nan 0.000 0.446 449 V N 1.464 121.476 119.914 0.162 0.000 2.381 449 V HA 0.061 4.180 4.120 -0.002 0.000 0.257 449 V C -0.234 175.943 176.094 0.139 0.000 1.057 449 V CA -0.053 62.388 62.300 0.234 0.000 1.013 449 V CB -0.843 31.134 31.823 0.258 0.000 1.069 449 V HN 0.476 nan 8.190 nan 0.000 0.484 450 H N 2.223 121.224 119.070 -0.116 0.000 3.014 450 H HA 0.778 5.333 4.556 -0.002 0.000 0.337 450 H C 0.140 175.376 175.328 -0.154 0.000 1.320 450 H CA -0.125 55.872 56.048 -0.085 0.000 1.128 450 H CB 1.308 31.028 29.762 -0.070 0.000 1.862 450 H HN 0.879 nan 8.280 nan 0.000 0.536 451 G N -0.368 108.312 108.800 -0.201 0.000 2.552 451 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.265 451 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.265 451 G C -0.968 173.780 174.900 -0.254 0.000 1.234 451 G CA -0.037 44.928 45.100 -0.224 0.000 0.944 451 G HN 1.053 nan 8.290 nan 0.000 0.568 452 V N 1.627 121.396 119.914 -0.242 0.000 2.384 452 V HA 0.626 4.745 4.120 -0.002 0.000 0.287 452 V C 0.254 176.210 176.094 -0.230 0.000 1.020 452 V CA -0.197 61.996 62.300 -0.178 0.000 0.850 452 V CB 1.193 32.959 31.823 -0.095 0.000 0.987 452 V HN 0.755 nan 8.190 nan 0.000 0.436 453 Q N 2.388 122.057 119.800 -0.217 0.000 2.413 453 Q HA 0.496 4.835 4.340 -0.002 0.000 0.276 453 Q C -0.809 175.158 176.000 -0.055 0.000 1.099 453 Q CA -0.991 54.678 55.803 -0.224 0.000 0.814 453 Q CB 2.477 30.956 28.738 -0.432 0.000 1.379 453 Q HN 0.581 nan 8.270 nan 0.000 0.436 454 E N 1.459 121.659 120.200 0.001 0.000 2.415 454 E HA -0.124 4.225 4.350 -0.002 0.000 0.262 454 E C 0.397 177.051 176.600 0.089 0.000 1.038 454 E CA 0.320 56.745 56.400 0.041 0.000 0.921 454 E CB 0.733 30.462 29.700 0.049 0.000 0.950 454 E HN 0.648 nan 8.360 nan 0.000 0.438 455 Q N 1.597 121.432 119.800 0.058 0.000 2.297 455 Q HA -0.175 4.164 4.340 -0.002 0.000 0.208 455 Q C 1.575 177.700 176.000 0.208 0.000 0.981 455 Q CA 1.991 57.874 55.803 0.133 0.000 0.876 455 Q CB 0.022 28.830 28.738 0.115 0.000 0.921 455 Q HN 0.716 nan 8.270 nan 0.000 0.446 456 T N -1.975 112.686 114.554 0.179 0.000 2.881 456 T HA -0.167 4.182 4.350 -0.002 0.000 0.270 456 T C 1.383 176.298 174.700 0.358 0.000 1.068 456 T CA 0.827 63.075 62.100 0.247 0.000 1.131 456 T CB -0.546 68.450 68.868 0.214 0.000 0.871 456 T HN 0.357 nan 8.240 nan 0.000 0.479 457 F N 1.899 121.940 119.950 0.153 0.000 2.192 457 F HA -0.000 4.526 4.527 -0.002 0.000 0.301 457 F C 1.843 177.755 175.800 0.186 0.000 1.079 457 F CA 0.601 58.684 58.000 0.138 0.000 1.303 457 F CB -0.446 38.574 39.000 0.034 0.000 1.024 457 F HN 0.115 nan 8.300 nan 0.000 0.494 458 I N -0.042 120.703 120.570 0.291 0.000 2.127 458 I HA -0.376 3.793 4.170 -0.002 0.000 0.241 458 I C 2.708 178.922 176.117 0.162 0.000 1.075 458 I CA 1.484 62.923 61.300 0.231 0.000 1.334 458 I CB -0.978 37.194 38.000 0.287 0.000 1.040 458 I HN 0.194 nan 8.210 nan 0.000 0.405 459 A N -0.165 122.763 122.820 0.181 0.000 1.902 459 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 459 A C 2.255 179.847 177.584 0.013 0.000 1.181 459 A CA 1.620 53.718 52.037 0.101 0.000 0.623 459 A CB -0.994 18.018 19.000 0.020 0.000 0.818 459 A HN 0.463 nan 8.150 nan 0.000 0.443 460 H N -1.472 117.595 119.070 -0.005 0.000 2.357 460 H HA -0.078 4.477 4.556 -0.002 0.000 0.301 460 H C 2.327 177.550 175.328 -0.176 0.000 1.082 460 H CA 1.643 57.691 56.048 0.000 0.000 1.342 460 H CB -0.425 29.305 29.762 -0.053 0.000 1.389 460 H HN 0.328 nan 8.280 nan 0.000 0.511 461 V N 1.248 120.960 119.914 -0.337 0.000 2.427 461 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 461 V C 2.296 178.387 176.094 -0.004 0.000 1.051 461 V CA 1.302 63.413 62.300 -0.315 0.000 1.048 461 V CB -0.357 31.180 31.823 -0.476 0.000 0.666 461 V HN 0.308 nan 8.190 nan 0.000 0.456 462 M N -0.365 119.263 119.600 0.046 0.000 2.099 462 M HA -0.097 4.382 4.480 -0.002 0.000 0.262 462 M C 2.382 178.764 176.300 0.138 0.000 1.067 462 M CA 2.125 57.495 55.300 0.117 0.000 1.124 462 M CB -0.639 32.075 32.600 0.190 0.000 1.353 462 M HN 0.443 nan 8.290 nan 0.000 0.410 463 A N 0.246 123.164 122.820 0.164 0.000 1.902 463 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 463 A C 2.020 179.760 177.584 0.260 0.000 1.181 463 A CA 1.514 53.678 52.037 0.212 0.000 0.623 463 A CB -1.040 18.107 19.000 0.245 0.000 0.818 463 A HN 0.523 nan 8.150 nan 0.000 0.443 464 F N 1.119 121.110 119.950 0.068 0.000 2.095 464 F HA -0.095 4.431 4.527 -0.002 0.000 0.298 464 F C 2.502 178.278 175.800 -0.040 0.000 1.104 464 F CA 1.384 59.312 58.000 -0.119 0.000 1.232 464 F CB -0.570 38.123 39.000 -0.512 0.000 0.987 464 F HN 0.240 nan 8.300 nan 0.000 0.475 465 A N 0.234 122.997 122.820 -0.094 0.000 1.940 465 A HA -0.013 4.306 4.320 -0.002 0.000 0.219 465 A C 2.156 179.632 177.584 -0.179 0.000 1.176 465 A CA 1.662 53.602 52.037 -0.161 0.000 0.631 465 A CB -1.477 17.529 19.000 0.010 0.000 0.814 465 A HN 0.530 nan 8.150 nan 0.000 0.446 466 A N -2.249 120.517 122.820 -0.090 0.000 2.307 466 A HA 0.375 4.694 4.320 -0.002 0.000 0.218 466 A C 1.009 178.553 177.584 -0.067 0.000 1.228 466 A CA 0.516 52.516 52.037 -0.062 0.000 0.857 466 A CB -1.243 17.759 19.000 0.004 0.000 0.897 466 A HN 1.045 nan 8.150 nan 0.000 0.495 467 c N -0.802 117.725 118.600 -0.123 0.000 4.235 467 c HA -0.145 4.424 4.570 -0.002 0.000 0.301 467 c C 0.595 174.690 174.090 0.009 0.000 1.409 467 c CA 0.068 56.350 56.329 -0.078 0.000 2.024 467 c CB -3.230 39.221 42.510 -0.098 0.000 1.286 467 c HN 0.574 nan 8.230 nan 0.000 0.746 468 L N 0.152 121.407 121.223 0.054 0.000 2.375 468 L HA 0.391 4.729 4.340 -0.002 0.000 0.268 468 L C 0.960 177.853 176.870 0.039 0.000 1.058 468 L CA -0.392 54.474 54.840 0.044 0.000 0.803 468 L CB 0.442 42.529 42.059 0.048 0.000 1.212 468 L HN 0.299 nan 8.230 nan 0.000 0.451 469 E N 2.788 122.976 120.200 -0.021 0.000 2.653 469 E HA -0.086 4.263 4.350 -0.002 0.000 0.264 469 E C -1.767 174.727 176.600 -0.178 0.000 0.949 469 E CA -0.757 55.588 56.400 -0.093 0.000 0.953 469 E CB 0.210 29.863 29.700 -0.079 0.000 0.925 469 E HN 0.362 nan 8.360 nan 0.000 0.475 470 P HA -0.032 nan 4.420 nan 0.000 0.256 470 P C -0.682 176.326 177.300 -0.486 0.000 1.384 470 P CA 0.568 63.394 63.100 -0.456 0.000 0.879 470 P CB -0.054 31.339 31.700 -0.512 0.000 1.403 471 Y N -0.101 120.247 120.300 0.080 0.000 2.774 471 Y HA 0.122 4.671 4.550 -0.002 0.000 0.305 471 Y C 2.042 177.962 175.900 0.033 0.000 1.067 471 Y CA -0.338 57.829 58.100 0.111 0.000 1.304 471 Y CB -0.204 38.393 38.460 0.228 0.000 1.209 471 Y HN -0.051 nan 8.280 nan 0.000 0.543 472 T N -2.699 111.908 114.554 0.089 0.000 2.962 472 T HA -0.112 4.237 4.350 -0.002 0.000 0.270 472 T C 1.473 176.203 174.700 0.050 0.000 1.088 472 T CA 0.933 63.060 62.100 0.046 0.000 1.127 472 T CB -0.009 68.870 68.868 0.018 0.000 0.883 472 T HN 0.366 nan 8.240 nan 0.000 0.493 473 A N 0.985 123.857 122.820 0.087 0.000 3.105 473 A HA 0.449 4.768 4.320 -0.002 0.000 0.272 473 A C 2.052 179.712 177.584 0.126 0.000 1.466 473 A CA -0.040 52.050 52.037 0.088 0.000 1.101 473 A CB -1.638 17.416 19.000 0.089 0.000 1.065 473 A HN 0.827 nan 8.150 nan 0.000 0.643 474 c N -1.605 117.039 118.600 0.074 0.000 2.419 474 c HA -0.022 4.547 4.570 -0.002 0.000 0.281 474 c C 0.837 174.955 174.090 0.047 0.000 1.336 474 c CA 0.461 56.793 56.329 0.004 0.000 1.770 474 c CB -0.701 41.584 42.510 -0.375 0.000 1.929 474 c HN 0.700 nan 8.230 nan 0.000 0.509 475 D N 0.153 120.571 120.400 0.030 0.000 2.945 475 D HA -0.135 4.504 4.640 -0.002 0.000 0.225 475 D C -0.263 176.048 176.300 0.019 0.000 1.158 475 D CA 0.897 54.923 54.000 0.043 0.000 0.805 475 D CB -1.270 39.583 40.800 0.087 0.000 1.098 475 D HN 0.631 nan 8.370 nan 0.000 0.426 476 L N -0.030 121.166 121.223 -0.045 0.000 2.360 476 L HA 0.645 4.984 4.340 -0.002 0.000 0.271 476 L C 1.207 178.056 176.870 -0.035 0.000 1.057 476 L CA -0.730 54.079 54.840 -0.051 0.000 0.803 476 L CB 1.292 43.267 42.059 -0.141 0.000 1.207 476 L HN -0.017 nan 8.230 nan 0.000 0.445 477 A N 2.817 125.627 122.820 -0.017 0.000 2.346 477 A HA 0.505 4.824 4.320 -0.002 0.000 0.252 477 A C -2.316 175.254 177.584 -0.024 0.000 1.089 477 A CA -1.097 50.932 52.037 -0.013 0.000 0.797 477 A CB -0.497 18.501 19.000 -0.003 0.000 1.047 477 A HN 0.450 nan 8.150 nan 0.000 0.494 478 P HA 0.188 nan 4.420 nan 0.000 0.269 478 P C -2.453 174.834 177.300 -0.021 0.000 1.217 478 P CA -0.688 62.399 63.100 -0.021 0.000 0.783 478 P CB -0.433 31.260 31.700 -0.013 0.000 0.898 479 P HA -0.004 nan 4.420 nan 0.000 0.265 479 P C -0.352 176.939 177.300 -0.014 0.000 1.187 479 P CA 0.527 63.612 63.100 -0.025 0.000 0.766 479 P CB 0.123 31.803 31.700 -0.032 0.000 0.820 480 A N 3.736 126.550 122.820 -0.010 0.000 2.520 480 A HA 0.420 4.739 4.320 -0.002 0.000 0.235 480 A C 1.223 178.805 177.584 -0.004 0.000 1.065 480 A CA 0.493 52.528 52.037 -0.005 0.000 0.764 480 A CB -0.513 18.486 19.000 -0.002 0.000 1.002 480 A HN 0.628 nan 8.150 nan 0.000 0.502 481 G N 0.000 108.799 108.800 -0.001 0.000 5.446 481 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 481 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 481 G CA 0.000 45.101 45.100 0.002 0.000 0.502 481 G HN 0.000 nan 8.290 nan 0.000 0.925