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 2qe7_1_B DATA FIRST_RESID 27 DATA SEQUENCE EVGTVIQVGD GIARVHGLEK VMAGELLEFE NGVMGMAQNL EEDNVGVVIL DATA SEQUENCE GPYTEIREGT QVKRTGRIME VPVGEALLGR VVNPLGQPLD GRGPIETAEY DATA SEQUENCE RPIESPAPGV MDRKSVHEPL QTGIKAIDSM IPIGRGQREL IIGDRQTGKT DATA SEQUENCE TIAIDTIINQ KGQDVICIYV AIGQKQSTVA GVVETLRQHD ALDYTIVVTA DATA SEQUENCE SASEPAPLLY LAPYAGCAMG EYFMYKGKHA LVVYDDLSKQ AAAYRELSLL DATA SEQUENCE LRRPPGREAY PGDVFYLHSR LLERAAKLSD EKGGGSLTAL PFIETQAGDV DATA SEQUENCE SAYIPTNVIS ITDGQIFLES DLFYSGVRPA VNVGISVSRV GGAAQIKAMK DATA SEQUENCE KVAGTLRLDL AQYRELQAFA QFGSDLDKAT QAKLNRGERT VEILKQDEHK DATA SEQUENCE PMPVEEQVIS IYAVTNGFMD DIPVEDVRRF EEELLSFMRA NKDSLLDHIR DATA SEQUENCE QTGELPDTKE LDAAIEEFKK GFTP 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.563 176.600 -0.061 0.000 1.382 27 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 27 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 28 V N 2.115 121.997 119.914 -0.053 0.000 2.370 28 V HA 0.683 4.800 4.120 -0.005 0.000 0.283 28 V C 0.428 176.490 176.094 -0.054 0.000 1.023 28 V CA 0.300 62.570 62.300 -0.049 0.000 0.857 28 V CB 1.019 32.826 31.823 -0.027 0.000 0.985 28 V HN 0.431 nan 8.190 nan 0.000 0.443 29 G N 2.833 111.596 108.800 -0.061 0.000 2.887 29 G HA2 0.746 4.703 3.960 -0.005 0.000 0.277 29 G HA3 0.746 4.703 3.960 -0.005 0.000 0.277 29 G C -0.589 174.318 174.900 0.012 0.000 1.346 29 G CA -0.412 44.658 45.100 -0.049 0.000 1.058 29 G HN 0.720 nan 8.290 nan 0.000 0.535 30 T N -1.737 112.858 114.554 0.067 0.000 3.041 30 T HA 0.406 4.753 4.350 -0.005 0.000 0.321 30 T C -0.841 173.937 174.700 0.129 0.000 1.184 30 T CA -0.443 61.719 62.100 0.103 0.000 1.050 30 T CB 1.416 70.350 68.868 0.109 0.000 1.159 30 T HN 0.504 nan 8.240 nan 0.000 0.469 31 V N 6.818 126.815 119.914 0.138 0.000 2.585 31 V HA 0.248 4.365 4.120 -0.005 0.000 0.296 31 V C 1.675 177.828 176.094 0.098 0.000 1.035 31 V CA 0.444 62.829 62.300 0.141 0.000 1.084 31 V CB 0.642 32.567 31.823 0.170 0.000 0.953 31 V HN 0.831 nan 8.190 nan 0.000 0.483 32 I N 1.449 122.071 120.570 0.085 0.000 4.244 32 I HA 0.364 4.531 4.170 -0.005 0.000 0.318 32 I C 0.255 176.396 176.117 0.040 0.000 1.282 32 I CA 0.101 61.432 61.300 0.051 0.000 1.276 32 I CB 0.547 38.570 38.000 0.038 0.000 1.183 32 I HN 0.597 nan 8.210 nan 0.000 0.431 33 Q N 2.146 121.975 119.800 0.049 0.000 2.284 33 Q HA 0.680 5.017 4.340 -0.005 0.000 0.269 33 Q C -1.349 174.677 176.000 0.043 0.000 1.026 33 Q CA -0.763 55.062 55.803 0.036 0.000 0.831 33 Q CB 3.222 31.976 28.738 0.027 0.000 1.322 33 Q HN 0.125 nan 8.270 nan 0.000 0.419 34 V N -0.576 119.358 119.914 0.033 0.000 2.789 34 V HA 1.010 5.127 4.120 -0.005 0.000 0.311 34 V C -0.036 176.067 176.094 0.015 0.000 1.073 34 V CA -0.762 61.555 62.300 0.028 0.000 0.921 34 V CB 1.942 33.780 31.823 0.025 0.000 1.009 34 V HN 0.913 nan 8.190 nan 0.000 0.426 35 G N 0.546 109.345 108.800 -0.002 0.000 2.750 35 G HA2 0.550 4.507 3.960 -0.005 0.000 0.298 35 G HA3 0.550 4.507 3.960 -0.005 0.000 0.298 35 G C -0.758 174.100 174.900 -0.070 0.000 1.412 35 G CA -0.345 44.742 45.100 -0.021 0.000 1.078 35 G HN 0.675 nan 8.290 nan 0.000 0.573 36 D N 0.275 120.602 120.400 -0.122 0.000 2.911 36 D HA -0.215 4.423 4.640 -0.005 0.000 0.227 36 D C 1.614 177.744 176.300 -0.284 0.000 1.164 36 D CA 2.725 56.593 54.000 -0.221 0.000 0.782 36 D CB -1.016 39.700 40.800 -0.139 0.000 1.094 36 D HN 2.199 nan 8.370 nan 0.000 0.425 37 G N -0.743 107.897 108.800 -0.266 0.000 2.143 37 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.249 37 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.249 37 G C 0.251 175.115 174.900 -0.061 0.000 0.981 37 G CA 0.354 45.340 45.100 -0.190 0.000 0.665 37 G HN 0.503 nan 8.290 nan 0.000 0.528 38 I N 0.707 121.251 120.570 -0.044 0.000 2.433 38 I HA 0.704 4.871 4.170 -0.005 0.000 0.292 38 I C 0.372 176.507 176.117 0.031 0.000 1.001 38 I CA -0.504 60.798 61.300 0.004 0.000 1.119 38 I CB 1.623 39.614 38.000 -0.014 0.000 1.289 38 I HN 0.305 nan 8.210 nan 0.000 0.438 39 A N 6.151 129.018 122.820 0.077 0.000 2.365 39 A HA 0.798 5.115 4.320 -0.005 0.000 0.318 39 A C -0.495 177.145 177.584 0.094 0.000 1.091 39 A CA -0.746 51.351 52.037 0.100 0.000 0.763 39 A CB 1.238 20.342 19.000 0.173 0.000 1.248 39 A HN 0.637 nan 8.150 nan 0.000 0.442 40 R N 1.066 121.613 120.500 0.079 0.000 2.230 40 R HA 0.488 4.825 4.340 -0.005 0.000 0.337 40 R C -0.702 175.655 176.300 0.095 0.000 1.063 40 R CA -0.113 56.031 56.100 0.073 0.000 0.935 40 R CB 0.696 31.030 30.300 0.056 0.000 1.121 40 R HN 0.435 nan 8.270 nan 0.000 0.486 41 V N 3.796 123.766 119.914 0.093 0.000 2.539 41 V HA 0.242 4.359 4.120 -0.005 0.000 0.292 41 V C 0.098 176.253 176.094 0.101 0.000 1.045 41 V CA -0.621 61.736 62.300 0.096 0.000 0.945 41 V CB 1.422 33.276 31.823 0.052 0.000 0.993 41 V HN 0.678 nan 8.190 nan 0.000 0.464 42 H N 3.057 122.138 119.070 0.018 0.000 2.489 42 H HA 0.512 5.065 4.556 -0.005 0.000 0.343 42 H C 0.470 175.798 175.328 0.000 0.000 1.086 42 H CA 0.339 56.393 56.048 0.009 0.000 1.198 42 H CB 1.689 31.458 29.762 0.012 0.000 1.490 42 H HN 0.884 nan 8.280 nan 0.000 0.504 43 G N 4.628 112.934 108.800 -0.824 0.000 2.164 43 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.212 43 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.212 43 G C 0.175 174.903 174.900 -0.286 0.000 1.031 43 G CA 0.141 44.812 45.100 -0.716 0.000 0.730 43 G HN 0.625 nan 8.290 nan 0.000 0.501 44 L N 0.757 121.858 121.223 -0.202 0.000 3.064 44 L HA 0.206 4.543 4.340 -0.005 0.000 0.233 44 L C 1.853 178.660 176.870 -0.105 0.000 1.333 44 L CA -0.690 54.074 54.840 -0.127 0.000 1.140 44 L CB 0.000 41.997 42.059 -0.103 0.000 1.519 44 L HN 0.164 nan 8.230 nan 0.000 0.493 45 E N 1.279 121.410 120.200 -0.115 0.000 2.181 45 E HA -0.298 4.049 4.350 -0.005 0.000 0.225 45 E C 1.017 177.581 176.600 -0.059 0.000 1.073 45 E CA 1.861 58.211 56.400 -0.084 0.000 0.916 45 E CB -0.105 29.551 29.700 -0.073 0.000 0.793 45 E HN 0.484 nan 8.360 nan 0.000 0.472 46 K N 1.095 121.462 120.400 -0.055 0.000 2.500 46 K HA 0.145 4.462 4.320 -0.005 0.000 0.206 46 K C 0.218 176.791 176.600 -0.045 0.000 1.034 46 K CA -0.181 56.080 56.287 -0.044 0.000 1.179 46 K CB 0.508 32.985 32.500 -0.038 0.000 0.884 46 K HN 0.034 nan 8.250 nan 0.000 0.493 47 V N -0.857 119.027 119.914 -0.051 0.000 2.999 47 V HA 0.130 4.247 4.120 -0.005 0.000 0.307 47 V C 0.256 176.328 176.094 -0.037 0.000 1.084 47 V CA -0.627 61.643 62.300 -0.049 0.000 1.155 47 V CB 0.215 32.005 31.823 -0.055 0.000 0.975 47 V HN 0.133 nan 8.190 nan 0.000 0.490 48 M N 3.075 122.654 119.600 -0.035 0.000 2.409 48 M HA 0.656 5.133 4.480 -0.005 0.000 0.329 48 M C 0.370 176.657 176.300 -0.021 0.000 1.180 48 M CA -0.445 54.839 55.300 -0.026 0.000 1.053 48 M CB 1.280 33.863 32.600 -0.027 0.000 1.586 48 M HN 0.878 nan 8.290 nan 0.000 0.461 49 A N 1.584 124.396 122.820 -0.013 0.000 2.545 49 A HA 0.427 4.744 4.320 -0.005 0.000 0.253 49 A C 1.232 178.811 177.584 -0.007 0.000 1.074 49 A CA 0.615 52.648 52.037 -0.006 0.000 0.760 49 A CB -1.198 17.803 19.000 0.001 0.000 1.005 49 A HN 1.337 nan 8.150 nan 0.000 0.506 50 G N 1.571 110.369 108.800 -0.004 0.000 2.132 50 G HA2 -0.220 3.738 3.960 -0.005 0.000 0.234 50 G HA3 -0.220 3.738 3.960 -0.005 0.000 0.234 50 G C 0.046 174.936 174.900 -0.017 0.000 0.989 50 G CA 0.391 45.488 45.100 -0.006 0.000 0.676 50 G HN 1.162 nan 8.290 nan 0.000 0.522 51 E N 0.185 120.371 120.200 -0.023 0.000 2.338 51 E HA 0.451 4.798 4.350 -0.005 0.000 0.272 51 E C 0.523 177.101 176.600 -0.037 0.000 1.029 51 E CA -1.010 55.369 56.400 -0.035 0.000 0.872 51 E CB 0.352 30.025 29.700 -0.044 0.000 1.015 51 E HN 0.081 nan 8.360 nan 0.000 0.417 52 L N 5.585 126.784 121.223 -0.040 0.000 2.499 52 L HA 0.176 4.513 4.340 -0.005 0.000 0.273 52 L C -0.653 176.177 176.870 -0.067 0.000 1.195 52 L CA 0.647 55.463 54.840 -0.039 0.000 0.882 52 L CB 0.175 42.211 42.059 -0.038 0.000 1.133 52 L HN 0.580 nan 8.230 nan 0.000 0.483 53 L N 3.869 125.041 121.223 -0.085 0.000 2.354 53 L HA 0.565 4.903 4.340 -0.005 0.000 0.264 53 L C -0.363 176.402 176.870 -0.176 0.000 1.008 53 L CA -0.749 53.992 54.840 -0.165 0.000 0.819 53 L CB 2.254 44.157 42.059 -0.261 0.000 1.339 53 L HN 0.537 nan 8.230 nan 0.000 0.420 54 E N 1.118 121.202 120.200 -0.193 0.000 2.187 54 E HA 0.495 4.843 4.350 -0.005 0.000 0.268 54 E C -1.501 175.002 176.600 -0.162 0.000 0.896 54 E CA -0.605 55.730 56.400 -0.108 0.000 0.766 54 E CB 1.456 31.138 29.700 -0.030 0.000 1.142 54 E HN 0.285 nan 8.360 nan 0.000 0.408 55 F N 2.189 122.147 119.950 0.014 0.000 2.370 55 F HA 0.180 4.704 4.527 -0.005 0.000 0.324 55 F C 1.786 177.593 175.800 0.012 0.000 1.116 55 F CA -0.194 57.816 58.000 0.016 0.000 1.123 55 F CB 0.803 39.817 39.000 0.023 0.000 1.238 55 F HN 0.666 nan 8.300 nan 0.000 0.536 56 E N 0.774 121.107 120.200 0.221 0.000 2.172 56 E HA -0.334 4.013 4.350 -0.005 0.000 0.213 56 E C 1.356 178.016 176.600 0.100 0.000 1.051 56 E CA 1.960 58.433 56.400 0.121 0.000 0.860 56 E CB -0.239 29.524 29.700 0.105 0.000 0.755 56 E HN 0.567 nan 8.360 nan 0.000 0.462 57 N N -0.772 117.997 118.700 0.116 0.000 2.314 57 N HA 0.026 4.763 4.740 -0.005 0.000 0.200 57 N C 0.990 176.543 175.510 0.073 0.000 1.135 57 N CA 0.948 54.040 53.050 0.069 0.000 0.835 57 N CB 0.751 39.260 38.487 0.036 0.000 0.989 57 N HN 0.242 nan 8.380 nan 0.000 0.478 58 G N -0.789 108.073 108.800 0.103 0.000 2.199 58 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.254 58 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.254 58 G C -0.165 174.804 174.900 0.115 0.000 0.982 58 G CA 0.247 45.400 45.100 0.088 0.000 0.632 58 G HN 0.320 nan 8.290 nan 0.000 0.529 59 V N 3.354 123.359 119.914 0.152 0.000 2.655 59 V HA 0.406 4.524 4.120 -0.005 0.000 0.300 59 V C 1.110 177.400 176.094 0.327 0.000 1.044 59 V CA 0.120 62.526 62.300 0.178 0.000 1.095 59 V CB 1.179 33.054 31.823 0.087 0.000 0.952 59 V HN 0.348 nan 8.190 nan 0.000 0.485 60 M N 3.798 123.541 119.600 0.238 0.000 2.342 60 M HA 0.603 5.081 4.480 -0.005 0.000 0.332 60 M C 0.429 176.915 176.300 0.310 0.000 1.166 60 M CA -0.066 55.362 55.300 0.214 0.000 1.086 60 M CB 1.066 33.733 32.600 0.112 0.000 1.541 60 M HN 0.761 nan 8.290 nan 0.000 0.462 61 G N 1.677 110.602 108.800 0.208 0.000 2.694 61 G HA2 0.847 4.804 3.960 -0.005 0.000 0.290 61 G HA3 0.847 4.804 3.960 -0.005 0.000 0.290 61 G C -1.494 173.453 174.900 0.079 0.000 1.386 61 G CA -0.840 44.403 45.100 0.238 0.000 0.872 61 G HN 0.768 nan 8.290 nan 0.000 0.475 62 M N 0.334 119.983 119.600 0.083 0.000 2.457 62 M HA 0.796 5.274 4.480 -0.005 0.000 0.300 62 M C -0.388 175.932 176.300 0.033 0.000 1.141 62 M CA -0.971 54.352 55.300 0.039 0.000 0.901 62 M CB 2.470 35.100 32.600 0.050 0.000 1.687 62 M HN 0.765 nan 8.290 nan 0.000 0.449 63 A N 2.955 125.777 122.820 0.003 0.000 2.444 63 A HA 0.243 4.560 4.320 -0.005 0.000 0.287 63 A C 0.474 178.071 177.584 0.022 0.000 1.195 63 A CA -0.180 51.859 52.037 0.003 0.000 0.858 63 A CB 0.345 19.334 19.000 -0.018 0.000 1.117 63 A HN 0.994 nan 8.150 nan 0.000 0.521 64 Q N 3.552 123.374 119.800 0.036 0.000 2.159 64 Q HA 0.063 4.400 4.340 -0.005 0.000 0.194 64 Q C -0.023 175.998 176.000 0.035 0.000 0.968 64 Q CA 1.733 57.564 55.803 0.047 0.000 0.837 64 Q CB 0.134 28.907 28.738 0.057 0.000 0.920 64 Q HN 0.855 nan 8.270 nan 0.000 0.485 65 N N -0.449 118.268 118.700 0.027 0.000 2.272 65 N HA 0.471 5.208 4.740 -0.005 0.000 0.305 65 N C -1.598 173.920 175.510 0.013 0.000 1.103 65 N CA -0.466 52.596 53.050 0.021 0.000 0.791 65 N CB 2.011 40.510 38.487 0.020 0.000 1.356 65 N HN 0.051 nan 8.380 nan 0.000 0.486 66 L N 1.763 122.992 121.223 0.009 0.000 2.417 66 L HA 0.322 4.659 4.340 -0.005 0.000 0.258 66 L C 0.195 177.068 176.870 0.006 0.000 1.088 66 L CA -0.483 54.358 54.840 0.003 0.000 0.975 66 L CB -0.185 41.872 42.059 -0.003 0.000 1.341 66 L HN 0.440 nan 8.230 nan 0.000 0.431 67 E N 1.163 121.370 120.200 0.011 0.000 2.428 67 E HA -0.087 4.260 4.350 -0.005 0.000 0.257 67 E C 0.752 177.360 176.600 0.013 0.000 1.197 67 E CA -0.121 56.288 56.400 0.014 0.000 0.974 67 E CB 1.219 30.930 29.700 0.020 0.000 0.976 67 E HN 0.496 nan 8.360 nan 0.000 0.463 68 E N 0.870 121.078 120.200 0.014 0.000 2.070 68 E HA -0.245 4.102 4.350 -0.005 0.000 0.197 68 E C 0.474 177.085 176.600 0.018 0.000 1.004 68 E CA 2.017 58.425 56.400 0.013 0.000 0.805 68 E CB 0.161 29.869 29.700 0.014 0.000 0.744 68 E HN 0.514 nan 8.360 nan 0.000 0.451 69 D N -0.640 119.778 120.400 0.030 0.000 2.599 69 D HA 0.108 4.745 4.640 -0.005 0.000 0.249 69 D C -0.953 175.394 176.300 0.078 0.000 1.313 69 D CA -0.414 53.617 54.000 0.052 0.000 0.815 69 D CB -0.338 40.500 40.800 0.064 0.000 1.077 69 D HN 0.246 nan 8.370 nan 0.000 0.492 70 N N -1.856 116.872 118.700 0.047 0.000 3.265 70 N HA 0.370 5.107 4.740 -0.005 0.000 0.235 70 N C -1.826 173.697 175.510 0.022 0.000 1.343 70 N CA -0.939 52.140 53.050 0.049 0.000 0.904 70 N CB 1.246 39.786 38.487 0.089 0.000 1.492 70 N HN -0.184 nan 8.380 nan 0.000 0.504 71 V N -0.138 119.785 119.914 0.015 0.000 2.472 71 V HA 0.795 4.912 4.120 -0.005 0.000 0.290 71 V C 0.746 176.857 176.094 0.028 0.000 1.037 71 V CA -0.462 61.844 62.300 0.009 0.000 0.908 71 V CB 1.419 33.234 31.823 -0.013 0.000 0.985 71 V HN 0.881 nan 8.190 nan 0.000 0.454 72 G N 3.698 112.515 108.800 0.029 0.000 2.350 72 G HA2 0.519 4.476 3.960 -0.005 0.000 0.306 72 G HA3 0.519 4.476 3.960 -0.005 0.000 0.306 72 G C -0.732 174.197 174.900 0.050 0.000 1.094 72 G CA -0.177 44.947 45.100 0.040 0.000 0.953 72 G HN 0.519 nan 8.290 nan 0.000 0.420 73 V N 3.144 123.105 119.914 0.077 0.000 2.483 73 V HA 0.325 4.443 4.120 -0.005 0.000 0.295 73 V C 0.040 176.218 176.094 0.141 0.000 1.035 73 V CA -0.763 61.600 62.300 0.104 0.000 0.896 73 V CB 1.877 33.781 31.823 0.134 0.000 0.986 73 V HN 0.452 nan 8.190 nan 0.000 0.447 74 V N 6.092 126.087 119.914 0.135 0.000 2.333 74 V HA 0.365 4.482 4.120 -0.005 0.000 0.274 74 V C 0.277 176.482 176.094 0.185 0.000 1.028 74 V CA -0.376 62.003 62.300 0.131 0.000 0.851 74 V CB 1.168 33.058 31.823 0.112 0.000 1.000 74 V HN 0.652 nan 8.190 nan 0.000 0.456 75 I N 6.082 126.759 120.570 0.178 0.000 2.668 75 I HA 0.037 4.204 4.170 -0.005 0.000 0.285 75 I C 0.628 176.831 176.117 0.142 0.000 1.168 75 I CA 0.372 61.775 61.300 0.172 0.000 1.424 75 I CB 0.419 38.426 38.000 0.011 0.000 1.377 75 I HN 0.515 nan 8.210 nan 0.000 0.560 76 L N 7.070 128.392 121.223 0.165 0.000 2.984 76 L HA 0.459 4.796 4.340 -0.005 0.000 0.246 76 L C 0.664 177.602 176.870 0.114 0.000 1.268 76 L CA -0.170 54.749 54.840 0.132 0.000 1.054 76 L CB -0.236 41.900 42.059 0.128 0.000 1.393 76 L HN 0.901 nan 8.230 nan 0.000 0.532 77 G N -1.006 107.861 108.800 0.113 0.000 2.341 77 G HA2 0.197 4.154 3.960 -0.005 0.000 0.299 77 G HA3 0.197 4.154 3.960 -0.005 0.000 0.299 77 G C -3.067 171.890 174.900 0.096 0.000 1.274 77 G CA -0.761 44.395 45.100 0.093 0.000 0.853 77 G HN -0.248 nan 8.290 nan 0.000 0.493 78 P HA 0.124 nan 4.420 nan 0.000 0.255 78 P C -0.162 177.070 177.300 -0.114 0.000 1.173 78 P CA 0.497 63.552 63.100 -0.075 0.000 0.780 78 P CB -0.389 31.255 31.700 -0.094 0.000 0.758 79 Y N 0.920 121.170 120.300 -0.082 0.000 2.457 79 Y HA 0.155 4.702 4.550 -0.005 0.000 0.263 79 Y C 1.945 177.778 175.900 -0.112 0.000 1.164 79 Y CA 0.186 58.211 58.100 -0.125 0.000 1.274 79 Y CB -0.756 37.651 38.460 -0.088 0.000 1.097 79 Y HN 0.217 nan 8.280 nan 0.000 0.523 80 T N 0.172 114.440 114.554 -0.477 0.000 2.851 80 T HA -0.092 4.255 4.350 -0.005 0.000 0.262 80 T C 1.330 175.932 174.700 -0.163 0.000 1.043 80 T CA 1.663 63.550 62.100 -0.356 0.000 1.140 80 T CB -0.171 68.440 68.868 -0.428 0.000 0.872 80 T HN 0.537 nan 8.240 nan 0.000 0.446 81 E N -0.045 120.064 120.200 -0.152 0.000 2.489 81 E HA 0.237 4.584 4.350 -0.005 0.000 0.193 81 E C -0.170 176.378 176.600 -0.088 0.000 1.057 81 E CA -0.118 56.224 56.400 -0.096 0.000 0.866 81 E CB 0.157 29.810 29.700 -0.078 0.000 0.916 81 E HN 0.565 nan 8.360 nan 0.000 0.500 82 I N 3.105 123.600 120.570 -0.126 0.000 2.291 82 I HA 0.176 4.343 4.170 -0.005 0.000 0.292 82 I C 0.414 176.488 176.117 -0.071 0.000 1.064 82 I CA -0.252 60.956 61.300 -0.153 0.000 1.269 82 I CB 0.298 38.077 38.000 -0.368 0.000 1.418 82 I HN 0.009 nan 8.210 nan 0.000 0.485 83 R N 4.790 125.274 120.500 -0.026 0.000 3.018 83 R HA 0.513 4.850 4.340 -0.005 0.000 0.243 83 R C -0.440 175.876 176.300 0.026 0.000 1.315 83 R CA -0.917 55.184 56.100 0.002 0.000 1.039 83 R CB 0.994 31.295 30.300 0.002 0.000 1.315 83 R HN 0.425 nan 8.270 nan 0.000 0.492 84 E N -0.310 119.908 120.200 0.029 0.000 2.413 84 E HA 0.131 4.478 4.350 -0.005 0.000 0.263 84 E C 0.324 176.949 176.600 0.042 0.000 1.015 84 E CA 1.241 57.664 56.400 0.039 0.000 0.916 84 E CB 0.241 29.958 29.700 0.028 0.000 0.947 84 E HN 0.810 nan 8.360 nan 0.000 0.440 85 G N 3.115 111.947 108.800 0.054 0.000 2.199 85 G HA2 -0.260 3.698 3.960 -0.005 0.000 0.254 85 G HA3 -0.260 3.698 3.960 -0.005 0.000 0.254 85 G C 0.397 175.338 174.900 0.068 0.000 0.982 85 G CA 0.328 45.459 45.100 0.052 0.000 0.632 85 G HN 0.644 nan 8.290 nan 0.000 0.529 86 T N 2.217 116.823 114.554 0.087 0.000 2.916 86 T HA 0.407 4.754 4.350 -0.005 0.000 0.303 86 T C 0.478 175.268 174.700 0.150 0.000 1.025 86 T CA 0.261 62.432 62.100 0.118 0.000 1.142 86 T CB 1.023 69.971 68.868 0.133 0.000 0.947 86 T HN 0.342 nan 8.240 nan 0.000 0.544 87 Q N 1.884 121.760 119.800 0.127 0.000 2.259 87 Q HA 0.462 4.799 4.340 -0.005 0.000 0.249 87 Q C -0.664 175.380 176.000 0.073 0.000 0.914 87 Q CA -0.482 55.374 55.803 0.088 0.000 0.904 87 Q CB 1.451 30.222 28.738 0.054 0.000 1.213 87 Q HN 0.426 nan 8.270 nan 0.000 0.428 88 V N 1.922 121.820 119.914 -0.027 0.000 2.680 88 V HA 0.496 4.613 4.120 -0.005 0.000 0.309 88 V C -0.280 175.722 176.094 -0.153 0.000 1.052 88 V CA -0.972 61.206 62.300 -0.204 0.000 0.908 88 V CB 1.851 33.450 31.823 -0.372 0.000 1.001 88 V HN 0.614 nan 8.190 nan 0.000 0.431 89 K N 2.924 123.221 120.400 -0.172 0.000 2.203 89 K HA 0.588 4.905 4.320 -0.005 0.000 0.251 89 K C -0.464 176.058 176.600 -0.129 0.000 0.944 89 K CA -0.849 55.370 56.287 -0.114 0.000 0.829 89 K CB 1.922 34.376 32.500 -0.076 0.000 1.125 89 K HN 0.695 nan 8.250 nan 0.000 0.430 90 R N 0.890 121.331 120.500 -0.098 0.000 2.582 90 R HA 0.136 4.473 4.340 -0.005 0.000 0.271 90 R C 0.526 176.778 176.300 -0.080 0.000 1.078 90 R CA -0.045 56.000 56.100 -0.091 0.000 1.127 90 R CB 0.934 31.189 30.300 -0.075 0.000 1.038 90 R HN 0.659 nan 8.270 nan 0.000 0.500 91 T N -0.139 114.367 114.554 -0.079 0.000 3.000 91 T HA 0.129 4.476 4.350 -0.005 0.000 0.248 91 T C 1.106 175.762 174.700 -0.074 0.000 1.034 91 T CA 0.620 62.675 62.100 -0.075 0.000 1.060 91 T CB 0.431 69.252 68.868 -0.077 0.000 0.983 91 T HN 0.932 nan 8.240 nan 0.000 0.482 92 G N 2.489 111.248 108.800 -0.069 0.000 2.184 92 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.264 92 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.264 92 G C 0.116 174.976 174.900 -0.067 0.000 0.975 92 G CA -0.102 44.960 45.100 -0.063 0.000 0.642 92 G HN 0.451 nan 8.290 nan 0.000 0.536 93 R N 0.044 120.499 120.500 -0.076 0.000 2.562 93 R HA 0.583 4.920 4.340 -0.005 0.000 0.298 93 R C 0.416 176.680 176.300 -0.060 0.000 0.961 93 R CA -0.873 55.179 56.100 -0.079 0.000 0.881 93 R CB 1.338 31.568 30.300 -0.116 0.000 1.159 93 R HN 0.331 nan 8.270 nan 0.000 0.450 94 I N 0.293 120.834 120.570 -0.048 0.000 2.779 94 I HA 0.175 4.342 4.170 -0.005 0.000 0.285 94 I C 0.843 176.941 176.117 -0.032 0.000 1.134 94 I CA -0.821 60.457 61.300 -0.036 0.000 1.398 94 I CB -0.024 37.958 38.000 -0.030 0.000 1.404 94 I HN 0.457 nan 8.210 nan 0.000 0.587 95 M N 4.329 123.912 119.600 -0.028 0.000 2.394 95 M HA 0.014 4.491 4.480 -0.005 0.000 0.394 95 M C -0.066 176.229 176.300 -0.007 0.000 1.611 95 M CA 1.125 56.412 55.300 -0.021 0.000 0.941 95 M CB -0.893 31.686 32.600 -0.035 0.000 2.094 95 M HN 0.875 nan 8.290 nan 0.000 0.485 96 E N 3.387 123.597 120.200 0.016 0.000 2.430 96 E HA 0.755 5.102 4.350 -0.005 0.000 0.279 96 E C -1.605 175.064 176.600 0.116 0.000 1.003 96 E CA -1.263 55.173 56.400 0.061 0.000 0.801 96 E CB 1.436 31.171 29.700 0.058 0.000 1.313 96 E HN 0.479 nan 8.360 nan 0.000 0.459 97 V N -2.822 117.185 119.914 0.154 0.000 2.925 97 V HA 0.609 4.727 4.120 -0.005 0.000 0.311 97 V C -2.844 173.283 176.094 0.055 0.000 1.104 97 V CA -2.870 59.508 62.300 0.131 0.000 0.954 97 V CB 1.309 33.154 31.823 0.037 0.000 1.022 97 V HN 0.570 nan 8.190 nan 0.000 0.427 98 P HA 0.214 nan 4.420 nan 0.000 0.264 98 P C -0.679 176.380 177.300 -0.402 0.000 1.179 98 P CA 0.456 63.229 63.100 -0.545 0.000 0.763 98 P CB 0.580 32.093 31.700 -0.311 0.000 0.806 99 V N 2.097 121.691 119.914 -0.535 0.000 3.048 99 V HA 0.841 4.959 4.120 -0.005 0.000 0.303 99 V C 0.187 175.769 176.094 -0.854 0.000 1.214 99 V CA 0.459 62.422 62.300 -0.562 0.000 0.984 99 V CB 2.109 33.660 31.823 -0.453 0.000 1.054 99 V HN 0.950 nan 8.190 nan 0.000 0.430 100 G N 3.571 111.710 108.800 -1.102 0.000 2.381 100 G HA2 0.047 4.004 3.960 -0.005 0.000 0.672 100 G HA3 0.047 4.004 3.960 -0.005 0.000 0.672 100 G C -0.206 174.524 174.900 -0.284 0.000 1.324 100 G CA -0.045 44.348 45.100 -1.179 0.000 0.975 100 G HN 0.708 nan 8.290 nan 0.000 0.593 101 E N -0.005 120.230 120.200 0.059 0.000 2.401 101 E HA 0.136 4.483 4.350 -0.005 0.000 0.199 101 E C 2.568 179.211 176.600 0.072 0.000 1.023 101 E CA 1.647 58.182 56.400 0.225 0.000 0.859 101 E CB -0.173 29.670 29.700 0.238 0.000 0.780 101 E HN 1.018 nan 8.360 nan 0.000 0.523 102 A N -0.097 122.708 122.820 -0.025 0.000 2.172 102 A HA -0.078 4.239 4.320 -0.005 0.000 0.216 102 A C 1.736 179.296 177.584 -0.040 0.000 1.154 102 A CA 0.852 52.862 52.037 -0.044 0.000 0.701 102 A CB -0.143 18.801 19.000 -0.093 0.000 0.789 102 A HN 0.209 nan 8.150 nan 0.000 0.465 103 L N -0.739 120.466 121.223 -0.029 0.000 2.470 103 L HA 0.232 4.569 4.340 -0.005 0.000 0.219 103 L C 0.516 177.396 176.870 0.016 0.000 1.071 103 L CA 0.116 54.944 54.840 -0.021 0.000 0.850 103 L CB -0.180 41.854 42.059 -0.042 0.000 1.040 103 L HN 0.249 nan 8.230 nan 0.000 0.475 104 L N 0.956 122.210 121.223 0.053 0.000 2.667 104 L HA 0.039 4.376 4.340 -0.005 0.000 0.278 104 L C 1.429 178.301 176.870 0.003 0.000 1.217 104 L CA 0.966 55.830 54.840 0.039 0.000 0.935 104 L CB -0.803 41.289 42.059 0.056 0.000 1.193 104 L HN 0.516 nan 8.230 nan 0.000 0.493 105 G N 2.841 111.627 108.800 -0.024 0.000 2.195 105 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.246 105 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.246 105 G C 0.364 175.249 174.900 -0.025 0.000 0.984 105 G CA -0.241 44.838 45.100 -0.036 0.000 0.633 105 G HN 0.586 nan 8.290 nan 0.000 0.525 106 R N -0.256 120.235 120.500 -0.016 0.000 2.474 106 R HA 0.616 4.954 4.340 -0.005 0.000 0.295 106 R C -0.291 176.005 176.300 -0.007 0.000 0.980 106 R CA -0.678 55.414 56.100 -0.012 0.000 0.934 106 R CB 2.243 32.535 30.300 -0.013 0.000 1.101 106 R HN 0.060 nan 8.270 nan 0.000 0.469 107 V N 3.521 123.434 119.914 -0.002 0.000 2.407 107 V HA 0.386 4.503 4.120 -0.005 0.000 0.278 107 V C -0.162 175.935 176.094 0.005 0.000 1.037 107 V CA -0.424 61.880 62.300 0.007 0.000 0.900 107 V CB 1.518 33.349 31.823 0.013 0.000 0.983 107 V HN 0.444 nan 8.190 nan 0.000 0.459 108 V N 4.495 124.412 119.914 0.005 0.000 3.114 108 V HA 0.570 4.687 4.120 -0.005 0.000 0.308 108 V C -0.619 175.477 176.094 0.004 0.000 1.168 108 V CA -0.803 61.498 62.300 0.002 0.000 1.015 108 V CB 2.781 34.600 31.823 -0.008 0.000 1.050 108 V HN 1.066 nan 8.190 nan 0.000 0.433 109 N N 3.417 122.123 118.700 0.009 0.000 2.491 109 N HA 0.548 5.285 4.740 -0.005 0.000 0.279 109 N C -2.423 173.093 175.510 0.011 0.000 1.236 109 N CA -2.002 51.056 53.050 0.012 0.000 0.982 109 N CB 0.324 38.825 38.487 0.023 0.000 1.194 109 N HN 0.181 nan 8.380 nan 0.000 0.582 110 P HA 0.028 nan 4.420 nan 0.000 0.222 110 P C 0.991 178.305 177.300 0.022 0.000 1.147 110 P CA 0.958 64.066 63.100 0.013 0.000 0.790 110 P CB 0.188 31.897 31.700 0.014 0.000 0.780 111 L N -2.542 118.700 121.223 0.032 0.000 2.395 111 L HA 0.104 4.441 4.340 -0.005 0.000 0.218 111 L C 1.626 178.523 176.870 0.045 0.000 1.130 111 L CA 1.169 56.035 54.840 0.043 0.000 0.826 111 L CB -0.961 41.128 42.059 0.050 0.000 0.941 111 L HN 0.167 nan 8.230 nan 0.000 0.451 112 G N 0.113 108.929 108.800 0.026 0.000 2.159 112 G HA2 -0.218 3.740 3.960 -0.005 0.000 0.227 112 G HA3 -0.218 3.740 3.960 -0.005 0.000 0.227 112 G C 0.213 175.120 174.900 0.011 0.000 0.986 112 G CA 0.007 45.112 45.100 0.009 0.000 0.651 112 G HN 0.505 nan 8.290 nan 0.000 0.523 113 Q N 0.395 120.209 119.800 0.023 0.000 2.288 113 Q HA 0.557 4.894 4.340 -0.005 0.000 0.254 113 Q C -2.785 173.224 176.000 0.014 0.000 0.932 113 Q CA -2.033 53.784 55.803 0.023 0.000 0.902 113 Q CB 1.411 30.168 28.738 0.031 0.000 1.203 113 Q HN 0.244 nan 8.270 nan 0.000 0.415 114 P HA 0.068 nan 4.420 nan 0.000 0.275 114 P C -0.319 176.987 177.300 0.010 0.000 1.227 114 P CA -0.083 63.021 63.100 0.005 0.000 0.781 114 P CB 0.653 32.355 31.700 0.003 0.000 0.906 115 L N 1.276 122.505 121.223 0.009 0.000 2.878 115 L HA 0.147 4.484 4.340 -0.005 0.000 0.253 115 L C 1.038 177.914 176.870 0.010 0.000 1.135 115 L CA 0.239 55.086 54.840 0.012 0.000 0.943 115 L CB -0.085 41.983 42.059 0.016 0.000 1.307 115 L HN 0.303 nan 8.230 nan 0.000 0.545 116 D N 0.086 120.490 120.400 0.006 0.000 2.328 116 D HA 0.040 4.677 4.640 -0.005 0.000 0.221 116 D C 1.447 177.748 176.300 0.002 0.000 1.072 116 D CA 0.554 54.556 54.000 0.004 0.000 0.850 116 D CB 0.035 40.836 40.800 0.000 0.000 0.922 116 D HN 0.151 nan 8.370 nan 0.000 0.516 117 G N 1.299 110.102 108.800 0.004 0.000 2.258 117 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.274 117 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.274 117 G C 0.655 175.555 174.900 0.001 0.000 1.021 117 G CA 0.166 45.268 45.100 0.003 0.000 0.798 117 G HN 0.465 nan 8.290 nan 0.000 0.507 118 R N 0.059 120.559 120.500 -0.000 0.000 2.721 118 R HA 0.456 4.793 4.340 -0.005 0.000 0.296 118 R C 1.390 177.689 176.300 -0.002 0.000 1.174 118 R CA 0.527 56.626 56.100 -0.002 0.000 1.129 118 R CB -0.114 30.183 30.300 -0.004 0.000 1.316 118 R HN 1.262 nan 8.270 nan 0.000 0.571 119 G N 1.454 110.255 108.800 0.000 0.000 2.447 119 G HA2 -0.185 3.773 3.960 -0.005 0.000 0.220 119 G HA3 -0.185 3.773 3.960 -0.005 0.000 0.220 119 G C -2.803 172.098 174.900 0.001 0.000 1.261 119 G CA -1.194 43.907 45.100 0.001 0.000 1.000 119 G HN 0.107 nan 8.290 nan 0.000 0.515 120 P HA 0.677 nan 4.420 nan 0.000 0.280 120 P C -0.427 176.869 177.300 -0.007 0.000 1.272 120 P CA -0.710 62.391 63.100 0.002 0.000 0.819 120 P CB 0.679 32.383 31.700 0.007 0.000 1.122 121 I N 1.549 122.111 120.570 -0.013 0.000 2.301 121 I HA 0.058 4.225 4.170 -0.005 0.000 0.292 121 I C 0.676 176.770 176.117 -0.039 0.000 1.046 121 I CA 0.146 61.425 61.300 -0.035 0.000 1.282 121 I CB 0.086 38.050 38.000 -0.060 0.000 1.409 121 I HN 0.108 nan 8.210 nan 0.000 0.484 122 E N 5.268 125.448 120.200 -0.035 0.000 1.802 122 E HA 0.164 4.512 4.350 -0.005 0.000 0.265 122 E C -0.019 176.550 176.600 -0.052 0.000 1.168 122 E CA -0.024 56.359 56.400 -0.028 0.000 1.033 122 E CB 0.434 30.126 29.700 -0.013 0.000 1.095 122 E HN 0.470 nan 8.360 nan 0.000 0.436 123 T N -0.644 113.860 114.554 -0.083 0.000 2.883 123 T HA 0.585 4.932 4.350 -0.005 0.000 0.296 123 T C -0.296 174.344 174.700 -0.100 0.000 1.117 123 T CA -0.112 61.910 62.100 -0.130 0.000 1.006 123 T CB 1.553 70.269 68.868 -0.254 0.000 1.191 123 T HN 0.176 nan 8.240 nan 0.000 0.508 124 A N 1.849 124.629 122.820 -0.066 0.000 2.551 124 A HA 0.479 4.796 4.320 -0.005 0.000 0.252 124 A C 0.281 177.930 177.584 0.109 0.000 1.199 124 A CA -0.128 51.960 52.037 0.086 0.000 0.972 124 A CB 0.050 19.102 19.000 0.087 0.000 1.153 124 A HN 0.694 nan 8.150 nan 0.000 0.559 125 E N -0.003 120.129 120.200 -0.113 0.000 2.134 125 E HA 0.551 4.898 4.350 -0.005 0.000 0.278 125 E C -1.402 175.039 176.600 -0.264 0.000 0.959 125 E CA -0.319 56.044 56.400 -0.063 0.000 0.783 125 E CB 0.615 30.284 29.700 -0.053 0.000 1.095 125 E HN 0.407 nan 8.360 nan 0.000 0.399 126 Y N 2.158 122.432 120.300 -0.043 0.000 2.650 126 Y HA 0.637 5.184 4.550 -0.005 0.000 0.331 126 Y C 0.217 176.108 175.900 -0.015 0.000 1.082 126 Y CA -0.944 57.128 58.100 -0.045 0.000 1.171 126 Y CB 1.679 40.119 38.460 -0.033 0.000 1.326 126 Y HN 0.345 nan 8.280 nan 0.000 0.513 127 R N 0.353 120.948 120.500 0.159 0.000 2.643 127 R HA 0.384 4.721 4.340 -0.005 0.000 0.269 127 R C -3.173 173.177 176.300 0.083 0.000 1.037 127 R CA -2.053 54.108 56.100 0.102 0.000 0.894 127 R CB 2.387 32.737 30.300 0.083 0.000 1.238 127 R HN 0.294 nan 8.270 nan 0.000 0.459 128 P HA 0.161 nan 4.420 nan 0.000 0.279 128 P C 0.730 178.045 177.300 0.025 0.000 1.239 128 P CA -0.359 62.758 63.100 0.028 0.000 0.789 128 P CB 0.473 32.178 31.700 0.009 0.000 0.933 129 I N -0.956 119.615 120.570 0.001 0.000 2.761 129 I HA 0.086 4.253 4.170 -0.005 0.000 0.261 129 I C 0.086 176.178 176.117 -0.043 0.000 1.198 129 I CA 1.203 62.506 61.300 0.004 0.000 1.482 129 I CB -0.091 37.902 38.000 -0.011 0.000 1.100 129 I HN 0.097 nan 8.210 nan 0.000 0.445 130 E N 3.011 123.154 120.200 -0.095 0.000 2.113 130 E HA 0.405 4.752 4.350 -0.005 0.000 0.273 130 E C -0.684 175.891 176.600 -0.042 0.000 0.924 130 E CA -0.134 56.191 56.400 -0.124 0.000 0.764 130 E CB 1.738 31.324 29.700 -0.190 0.000 1.104 130 E HN 0.489 nan 8.360 nan 0.000 0.406 131 S N 2.247 117.944 115.700 -0.005 0.000 2.579 131 S HA 0.688 5.156 4.470 -0.005 0.000 0.272 131 S C -2.879 171.743 174.600 0.037 0.000 1.141 131 S CA -1.593 56.618 58.200 0.018 0.000 0.843 131 S CB 1.607 64.830 63.200 0.039 0.000 1.122 131 S HN 0.028 nan 8.310 nan 0.000 0.468 132 P HA 0.383 nan 4.420 nan 0.000 0.267 132 P C -0.633 176.718 177.300 0.086 0.000 1.200 132 P CA -0.093 63.036 63.100 0.048 0.000 0.772 132 P CB 0.182 31.897 31.700 0.025 0.000 0.855 133 A N 3.915 126.788 122.820 0.090 0.000 2.302 133 A HA 0.548 4.865 4.320 -0.005 0.000 0.285 133 A C -2.181 175.474 177.584 0.119 0.000 1.105 133 A CA -1.533 50.572 52.037 0.114 0.000 0.816 133 A CB -0.910 18.142 19.000 0.086 0.000 1.067 133 A HN 0.411 nan 8.150 nan 0.000 0.489 134 P HA 0.172 nan 4.420 nan 0.000 0.261 134 P C 0.634 177.989 177.300 0.091 0.000 1.183 134 P CA 0.665 63.850 63.100 0.142 0.000 0.761 134 P CB 0.373 32.165 31.700 0.154 0.000 0.785 135 G N 1.631 110.474 108.800 0.072 0.000 2.683 135 G HA2 0.144 4.101 3.960 -0.005 0.000 0.260 135 G HA3 0.144 4.101 3.960 -0.005 0.000 0.260 135 G C 1.246 176.178 174.900 0.054 0.000 1.238 135 G CA -0.179 44.955 45.100 0.056 0.000 0.934 135 G HN 0.446 nan 8.290 nan 0.000 0.534 136 V N -1.513 118.429 119.914 0.046 0.000 3.078 136 V HA -0.009 4.108 4.120 -0.005 0.000 0.265 136 V C 1.742 177.860 176.094 0.040 0.000 1.122 136 V CA 1.476 63.802 62.300 0.043 0.000 1.141 136 V CB -0.416 31.430 31.823 0.038 0.000 0.735 136 V HN 0.511 nan 8.190 nan 0.000 0.498 137 M N -0.149 119.475 119.600 0.039 0.000 2.382 137 M HA 0.265 4.742 4.480 -0.005 0.000 0.247 137 M C 0.860 177.185 176.300 0.042 0.000 1.104 137 M CA 0.409 55.731 55.300 0.036 0.000 1.030 137 M CB -0.231 32.386 32.600 0.029 0.000 1.424 137 M HN 0.351 nan 8.290 nan 0.000 0.486 138 D N 1.148 121.580 120.400 0.053 0.000 2.339 138 D HA 0.124 4.761 4.640 -0.005 0.000 0.217 138 D C 0.466 176.810 176.300 0.073 0.000 1.050 138 D CA 0.335 54.376 54.000 0.067 0.000 0.856 138 D CB 0.630 41.483 40.800 0.088 0.000 0.922 138 D HN 0.311 nan 8.370 nan 0.000 0.518 139 R N 0.218 120.755 120.500 0.062 0.000 2.873 139 R HA 0.593 4.930 4.340 -0.005 0.000 0.264 139 R C 0.048 176.381 176.300 0.056 0.000 1.026 139 R CA -0.853 55.284 56.100 0.061 0.000 1.002 139 R CB 2.046 32.379 30.300 0.055 0.000 1.174 139 R HN -0.133 nan 8.270 nan 0.000 0.488 140 K N -0.690 119.748 120.400 0.063 0.000 2.482 140 K HA 0.439 4.756 4.320 -0.005 0.000 0.257 140 K C -1.106 175.542 176.600 0.080 0.000 0.969 140 K CA -0.759 55.569 56.287 0.067 0.000 0.842 140 K CB 2.060 34.605 32.500 0.076 0.000 1.359 140 K HN 0.427 nan 8.250 nan 0.000 0.441 141 S N 1.187 116.934 115.700 0.078 0.000 2.549 141 S HA 0.047 4.515 4.470 -0.005 0.000 0.286 141 S C 0.117 174.793 174.600 0.126 0.000 1.314 141 S CA -0.776 57.472 58.200 0.079 0.000 1.062 141 S CB 0.700 63.936 63.200 0.060 0.000 0.865 141 S HN 0.387 nan 8.310 nan 0.000 0.498 142 V N 5.235 125.187 119.914 0.063 0.000 2.557 142 V HA 0.012 4.130 4.120 -0.005 0.000 0.301 142 V C 1.446 177.571 176.094 0.053 0.000 1.026 142 V CA 0.785 63.090 62.300 0.009 0.000 1.137 142 V CB -0.270 31.536 31.823 -0.029 0.000 0.917 142 V HN 1.102 nan 8.190 nan 0.000 0.484 143 H N 2.394 121.443 119.070 -0.035 0.000 3.899 143 H HA 0.282 4.835 4.556 -0.005 0.000 0.260 143 H C 0.059 175.363 175.328 -0.041 0.000 1.122 143 H CA -0.416 55.615 56.048 -0.029 0.000 1.165 143 H CB 0.773 30.524 29.762 -0.018 0.000 1.503 143 H HN 0.637 nan 8.280 nan 0.000 0.671 144 E N 4.088 123.973 120.200 -0.523 0.000 2.174 144 E HA 0.354 4.701 4.350 -0.005 0.000 0.282 144 E C -2.781 173.690 176.600 -0.213 0.000 0.992 144 E CA -2.212 53.980 56.400 -0.347 0.000 0.803 144 E CB 1.742 31.162 29.700 -0.467 0.000 1.090 144 E HN 0.193 nan 8.360 nan 0.000 0.396 145 P HA 0.045 nan 4.420 nan 0.000 0.276 145 P C -0.919 176.316 177.300 -0.108 0.000 1.230 145 P CA -0.540 62.503 63.100 -0.095 0.000 0.776 145 P CB 0.484 32.148 31.700 -0.060 0.000 0.888 146 L N 3.885 125.051 121.223 -0.096 0.000 2.360 146 L HA 0.217 4.554 4.340 -0.005 0.000 0.265 146 L C -0.114 176.722 176.870 -0.057 0.000 1.066 146 L CA -0.237 54.551 54.840 -0.087 0.000 0.929 146 L CB -0.070 41.934 42.059 -0.092 0.000 1.306 146 L HN 0.229 nan 8.230 nan 0.000 0.434 147 Q N 2.281 122.050 119.800 -0.051 0.000 2.271 147 Q HA 0.074 4.411 4.340 -0.005 0.000 0.273 147 Q C 1.278 177.263 176.000 -0.026 0.000 1.051 147 Q CA 0.613 56.395 55.803 -0.035 0.000 0.901 147 Q CB 0.755 29.472 28.738 -0.035 0.000 1.174 147 Q HN 0.753 nan 8.270 nan 0.000 0.385 148 T N -1.141 113.403 114.554 -0.018 0.000 3.067 148 T HA 0.112 4.459 4.350 -0.005 0.000 0.261 148 T C 1.318 176.015 174.700 -0.005 0.000 1.110 148 T CA 0.634 62.730 62.100 -0.008 0.000 1.113 148 T CB 0.111 68.976 68.868 -0.005 0.000 0.917 148 T HN 0.817 nan 8.240 nan 0.000 0.499 149 G N 1.399 110.194 108.800 -0.008 0.000 2.253 149 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.251 149 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.251 149 G C 0.062 174.959 174.900 -0.005 0.000 0.998 149 G CA 0.049 45.145 45.100 -0.005 0.000 0.621 149 G HN 0.650 nan 8.290 nan 0.000 0.524 150 I N 1.568 122.134 120.570 -0.006 0.000 2.396 150 I HA 0.233 4.400 4.170 -0.005 0.000 0.289 150 I C 1.672 177.787 176.117 -0.003 0.000 1.056 150 I CA -0.390 60.906 61.300 -0.007 0.000 1.365 150 I CB 1.259 39.254 38.000 -0.009 0.000 1.407 150 I HN 0.050 nan 8.210 nan 0.000 0.509 151 K N 4.580 124.979 120.400 -0.001 0.000 2.020 151 K HA -0.242 4.075 4.320 -0.005 0.000 0.212 151 K C 2.081 178.685 176.600 0.006 0.000 1.050 151 K CA 1.932 58.221 56.287 0.003 0.000 0.929 151 K CB -0.190 32.313 32.500 0.005 0.000 0.714 151 K HN 0.819 nan 8.250 nan 0.000 0.443 152 A N 0.896 123.719 122.820 0.006 0.000 1.978 152 A HA -0.151 4.166 4.320 -0.005 0.000 0.220 152 A C 2.042 179.633 177.584 0.013 0.000 1.170 152 A CA 1.443 53.487 52.037 0.011 0.000 0.636 152 A CB -0.518 18.489 19.000 0.013 0.000 0.810 152 A HN 0.238 nan 8.150 nan 0.000 0.448 153 I N -1.124 119.449 120.570 0.006 0.000 2.731 153 I HA -0.062 4.105 4.170 -0.005 0.000 0.260 153 I C 1.302 177.421 176.117 0.003 0.000 1.138 153 I CA 0.745 62.047 61.300 0.004 0.000 1.461 153 I CB -0.263 37.736 38.000 -0.003 0.000 1.128 153 I HN 0.096 nan 8.210 nan 0.000 0.438 154 D N 0.496 120.897 120.400 0.001 0.000 2.312 154 D HA -0.093 4.544 4.640 -0.005 0.000 0.211 154 D C 2.255 178.558 176.300 0.004 0.000 0.964 154 D CA 1.297 55.296 54.000 -0.002 0.000 0.877 154 D CB 0.147 40.944 40.800 -0.005 0.000 0.924 154 D HN 0.343 nan 8.370 nan 0.000 0.515 155 S N -1.152 114.554 115.700 0.011 0.000 2.452 155 S HA 0.143 4.610 4.470 -0.005 0.000 0.225 155 S C 0.815 175.427 174.600 0.020 0.000 1.057 155 S CA -0.117 58.094 58.200 0.017 0.000 0.949 155 S CB 0.352 63.564 63.200 0.021 0.000 0.836 155 S HN -0.011 nan 8.310 nan 0.000 0.518 156 M N 1.194 120.807 119.600 0.021 0.000 2.465 156 M HA 0.553 5.030 4.480 -0.005 0.000 0.316 156 M C -0.726 175.588 176.300 0.024 0.000 1.121 156 M CA -0.688 54.627 55.300 0.026 0.000 0.934 156 M CB 1.742 34.361 32.600 0.032 0.000 1.692 156 M HN 0.174 nan 8.290 nan 0.000 0.444 157 I N -0.329 120.256 120.570 0.025 0.000 5.965 157 I HA -0.165 4.002 4.170 -0.005 0.000 0.126 157 I C -2.280 173.840 176.117 0.006 0.000 1.819 157 I CA -0.436 60.876 61.300 0.019 0.000 2.039 157 I CB -1.891 36.122 38.000 0.021 0.000 3.417 157 I HN 0.448 nan 8.210 nan 0.000 0.170 158 P HA 0.307 nan 4.420 nan 0.000 0.267 158 P C -0.046 177.246 177.300 -0.013 0.000 1.205 158 P CA 0.493 63.590 63.100 -0.005 0.000 0.765 158 P CB 1.012 32.711 31.700 -0.002 0.000 0.828 159 I N 2.458 123.014 120.570 -0.023 0.000 2.354 159 I HA 0.408 4.575 4.170 -0.005 0.000 0.292 159 I C 1.198 177.283 176.117 -0.054 0.000 0.989 159 I CA -0.349 60.930 61.300 -0.034 0.000 1.188 159 I CB 1.738 39.718 38.000 -0.034 0.000 1.342 159 I HN 0.343 nan 8.210 nan 0.000 0.457 160 G N 5.271 114.034 108.800 -0.062 0.000 2.488 160 G HA2 0.515 4.473 3.960 -0.005 0.000 0.318 160 G HA3 0.515 4.473 3.960 -0.005 0.000 0.318 160 G C -0.462 174.361 174.900 -0.129 0.000 1.188 160 G CA -0.833 44.208 45.100 -0.098 0.000 0.944 160 G HN 0.527 nan 8.290 nan 0.000 0.495 161 R N -0.168 120.212 120.500 -0.200 0.000 2.298 161 R HA 0.439 4.776 4.340 -0.005 0.000 0.310 161 R C 0.910 177.095 176.300 -0.191 0.000 1.068 161 R CA 0.626 56.582 56.100 -0.241 0.000 0.957 161 R CB 0.967 31.011 30.300 -0.427 0.000 1.003 161 R HN 1.101 nan 8.270 nan 0.000 0.454 162 G N 1.783 110.505 108.800 -0.130 0.000 2.179 162 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.220 162 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.220 162 G C 0.094 174.962 174.900 -0.053 0.000 0.990 162 G CA -0.163 44.888 45.100 -0.081 0.000 0.646 162 G HN 0.581 nan 8.290 nan 0.000 0.517 163 Q N -0.132 119.632 119.800 -0.059 0.000 2.260 163 Q HA 0.697 5.034 4.340 -0.005 0.000 0.242 163 Q C -0.079 175.904 176.000 -0.030 0.000 0.932 163 Q CA -0.705 55.075 55.803 -0.038 0.000 0.891 163 Q CB 0.496 29.209 28.738 -0.042 0.000 1.222 163 Q HN 0.261 nan 8.270 nan 0.000 0.453 164 R N 2.275 122.765 120.500 -0.017 0.000 2.275 164 R HA 0.254 4.592 4.340 -0.005 0.000 0.326 164 R C -1.372 174.918 176.300 -0.017 0.000 0.973 164 R CA -0.471 55.622 56.100 -0.012 0.000 0.854 164 R CB 1.263 31.561 30.300 -0.004 0.000 1.156 164 R HN 0.421 nan 8.270 nan 0.000 0.487 165 E N 2.998 123.186 120.200 -0.019 0.000 2.129 165 E HA 0.231 4.579 4.350 -0.005 0.000 0.268 165 E C -1.208 175.376 176.600 -0.027 0.000 0.900 165 E CA -0.935 55.449 56.400 -0.027 0.000 0.755 165 E CB 0.785 30.470 29.700 -0.024 0.000 1.117 165 E HN 0.330 nan 8.360 nan 0.000 0.410 166 L N 5.592 126.777 121.223 -0.064 0.000 2.416 166 L HA 0.416 4.753 4.340 -0.005 0.000 0.272 166 L C -0.908 175.886 176.870 -0.126 0.000 1.161 166 L CA 0.298 55.087 54.840 -0.085 0.000 0.845 166 L CB 0.420 42.392 42.059 -0.146 0.000 1.119 166 L HN 0.672 nan 8.230 nan 0.000 0.464 167 I N 7.047 127.573 120.570 -0.074 0.000 2.382 167 I HA 0.403 4.570 4.170 -0.005 0.000 0.285 167 I C -0.506 175.457 176.117 -0.256 0.000 1.007 167 I CA -0.218 60.962 61.300 -0.201 0.000 1.142 167 I CB 1.408 39.246 38.000 -0.270 0.000 1.289 167 I HN 0.570 nan 8.210 nan 0.000 0.453 168 I N 5.489 125.887 120.570 -0.288 0.000 2.545 168 I HA 0.898 5.065 4.170 -0.005 0.000 0.292 168 I C -0.304 175.739 176.117 -0.125 0.000 1.040 168 I CA -0.032 61.142 61.300 -0.210 0.000 1.068 168 I CB 1.900 39.750 38.000 -0.251 0.000 1.251 168 I HN 0.672 nan 8.210 nan 0.000 0.424 169 G N 5.018 113.772 108.800 -0.077 0.000 2.368 169 G HA2 0.181 4.138 3.960 -0.005 0.000 0.293 169 G HA3 0.181 4.138 3.960 -0.005 0.000 0.293 169 G C -1.884 172.995 174.900 -0.036 0.000 1.467 169 G CA -0.747 44.330 45.100 -0.038 0.000 0.804 169 G HN 0.485 nan 8.290 nan 0.000 0.535 170 D N -0.054 120.336 120.400 -0.017 0.000 2.354 170 D HA 0.212 4.849 4.640 -0.005 0.000 0.238 170 D C 1.081 177.351 176.300 -0.049 0.000 1.250 170 D CA 0.055 54.051 54.000 -0.006 0.000 0.911 170 D CB 0.658 41.473 40.800 0.025 0.000 1.163 170 D HN 0.461 nan 8.370 nan 0.000 0.456 171 R N 0.669 121.159 120.500 -0.017 0.000 2.679 171 R HA -0.072 4.265 4.340 -0.005 0.000 0.268 171 R C -0.055 176.191 176.300 -0.090 0.000 1.044 171 R CA 0.067 56.147 56.100 -0.033 0.000 1.105 171 R CB 0.210 30.518 30.300 0.014 0.000 0.989 171 R HN 0.358 nan 8.270 nan 0.000 0.447 172 Q N 0.911 120.612 119.800 -0.166 0.000 2.460 172 Q HA -0.156 4.181 4.340 -0.005 0.000 0.311 172 Q C 0.051 175.561 176.000 -0.816 0.000 1.396 172 Q CA 1.423 57.020 55.803 -0.343 0.000 0.838 172 Q CB -2.097 26.602 28.738 -0.063 0.000 1.140 172 Q HN 0.939 nan 8.270 nan 0.000 0.415 173 T N -4.832 109.243 114.554 -0.798 0.000 3.043 173 T HA 0.472 4.819 4.350 -0.005 0.000 0.272 173 T C 1.025 175.264 174.700 -0.768 0.000 0.990 173 T CA 0.616 62.118 62.100 -0.997 0.000 0.897 173 T CB 1.093 69.731 68.868 -0.384 0.000 1.111 173 T HN 1.108 nan 8.240 nan 0.000 0.529 174 G N 2.246 110.681 108.800 -0.610 0.000 2.165 174 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.226 174 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.226 174 G C 0.681 175.467 174.900 -0.189 0.000 1.035 174 G CA 0.294 45.246 45.100 -0.245 0.000 0.744 174 G HN 0.527 nan 8.290 nan 0.000 0.501 175 K N -0.468 119.765 120.400 -0.278 0.000 1.991 175 K HA -0.108 4.209 4.320 -0.005 0.000 0.212 175 K C 2.610 179.071 176.600 -0.231 0.000 1.049 175 K CA 1.996 58.006 56.287 -0.461 0.000 0.932 175 K CB -0.493 31.552 32.500 -0.758 0.000 0.717 175 K HN 0.367 nan 8.250 nan 0.000 0.441 176 T N 0.788 115.368 114.554 0.044 0.000 2.737 176 T HA -0.180 4.168 4.350 -0.005 0.000 0.269 176 T C 2.046 176.817 174.700 0.119 0.000 1.040 176 T CA 1.879 64.140 62.100 0.268 0.000 1.142 176 T CB -0.534 68.468 68.868 0.223 0.000 0.861 176 T HN 0.281 nan 8.240 nan 0.000 0.456 177 T N 1.237 115.813 114.554 0.036 0.000 2.849 177 T HA 0.038 4.385 4.350 -0.005 0.000 0.270 177 T C 1.804 176.505 174.700 0.002 0.000 1.066 177 T CA 0.693 62.799 62.100 0.010 0.000 1.130 177 T CB -0.423 68.410 68.868 -0.057 0.000 0.864 177 T HN 0.359 nan 8.240 nan 0.000 0.481 178 I N 0.464 121.034 120.570 -0.000 0.000 2.406 178 I HA -0.037 4.130 4.170 -0.005 0.000 0.249 178 I C 2.749 178.906 176.117 0.067 0.000 1.122 178 I CA 0.761 62.062 61.300 0.003 0.000 1.431 178 I CB -0.387 37.585 38.000 -0.047 0.000 1.087 178 I HN 0.206 nan 8.210 nan 0.000 0.424 179 A N 1.497 124.420 122.820 0.172 0.000 1.877 179 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 179 A C 2.151 179.769 177.584 0.058 0.000 1.186 179 A CA 1.343 53.495 52.037 0.193 0.000 0.620 179 A CB -0.532 18.679 19.000 0.352 0.000 0.822 179 A HN 0.253 nan 8.150 nan 0.000 0.443 180 I N 0.738 121.315 120.570 0.012 0.000 2.127 180 I HA -0.229 3.938 4.170 -0.005 0.000 0.241 180 I C 1.932 178.042 176.117 -0.012 0.000 1.075 180 I CA 1.847 63.119 61.300 -0.048 0.000 1.334 180 I CB -1.883 36.102 38.000 -0.024 0.000 1.040 180 I HN 0.267 nan 8.210 nan 0.000 0.405 181 D N 0.703 121.122 120.400 0.031 0.000 2.116 181 D HA -0.160 4.477 4.640 -0.005 0.000 0.193 181 D C 2.234 178.541 176.300 0.012 0.000 0.998 181 D CA 1.878 55.887 54.000 0.015 0.000 0.836 181 D CB -0.353 40.447 40.800 -0.001 0.000 0.951 181 D HN 0.271 nan 8.370 nan 0.000 0.449 182 T N 0.426 114.992 114.554 0.019 0.000 2.708 182 T HA -0.093 4.254 4.350 -0.005 0.000 0.266 182 T C 2.167 176.890 174.700 0.038 0.000 1.037 182 T CA 0.640 62.753 62.100 0.023 0.000 1.146 182 T CB -0.290 68.595 68.868 0.028 0.000 0.865 182 T HN 0.139 nan 8.240 nan 0.000 0.435 183 I N 0.556 121.148 120.570 0.037 0.000 2.127 183 I HA -0.161 4.006 4.170 -0.005 0.000 0.241 183 I C 2.315 178.514 176.117 0.137 0.000 1.075 183 I CA 1.371 62.712 61.300 0.069 0.000 1.334 183 I CB -0.367 37.623 38.000 -0.016 0.000 1.040 183 I HN 0.201 nan 8.210 nan 0.000 0.405 184 I N 0.812 121.412 120.570 0.051 0.000 2.194 184 I HA -0.364 3.804 4.170 -0.005 0.000 0.246 184 I C 2.064 178.259 176.117 0.129 0.000 1.093 184 I CA 1.572 62.919 61.300 0.079 0.000 1.355 184 I CB -0.472 37.503 38.000 -0.041 0.000 1.046 184 I HN 0.332 nan 8.210 nan 0.000 0.413 185 N N 0.415 119.158 118.700 0.072 0.000 2.573 185 N HA -0.150 4.587 4.740 -0.005 0.000 0.187 185 N C 1.369 176.885 175.510 0.009 0.000 1.107 185 N CA 0.732 53.804 53.050 0.036 0.000 0.918 185 N CB 0.105 38.600 38.487 0.013 0.000 0.966 185 N HN 0.259 nan 8.380 nan 0.000 0.448 186 Q N -0.223 119.600 119.800 0.038 0.000 2.365 186 Q HA 0.110 4.447 4.340 -0.005 0.000 0.203 186 Q C 1.156 176.911 176.000 -0.407 0.000 0.929 186 Q CA 0.062 55.791 55.803 -0.123 0.000 0.948 186 Q CB 0.235 28.942 28.738 -0.052 0.000 1.043 186 Q HN 0.270 nan 8.270 nan 0.000 0.505 187 K N 0.509 120.800 120.400 -0.181 0.000 2.281 187 K HA -0.103 4.214 4.320 -0.005 0.000 0.203 187 K C 1.725 178.196 176.600 -0.216 0.000 1.046 187 K CA 0.940 57.106 56.287 -0.201 0.000 0.938 187 K CB -0.252 32.273 32.500 0.043 0.000 0.737 187 K HN 0.357 nan 8.250 nan 0.000 0.458 188 G N 0.818 109.516 108.800 -0.171 0.000 2.628 188 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.217 188 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.217 188 G C 0.263 175.050 174.900 -0.189 0.000 1.240 188 G CA 0.851 45.865 45.100 -0.143 0.000 0.792 188 G HN 0.468 nan 8.290 nan 0.000 0.593 189 Q N -0.771 118.880 119.800 -0.248 0.000 2.205 189 Q HA -0.109 4.228 4.340 -0.005 0.000 0.279 189 Q C -0.101 175.784 176.000 -0.190 0.000 1.015 189 Q CA 0.593 56.213 55.803 -0.304 0.000 0.786 189 Q CB -1.706 26.853 28.738 -0.298 0.000 1.057 189 Q HN 0.551 nan 8.270 nan 0.000 0.469 190 D N 0.357 120.672 120.400 -0.141 0.000 2.346 190 D HA 0.092 4.730 4.640 -0.005 0.000 0.206 190 D C 0.413 176.671 176.300 -0.070 0.000 1.001 190 D CA 0.710 54.666 54.000 -0.073 0.000 0.871 190 D CB 0.844 41.645 40.800 0.002 0.000 0.943 190 D HN 0.222 nan 8.370 nan 0.000 0.518 191 V N 0.309 120.149 119.914 -0.123 0.000 2.656 191 V HA 0.488 4.605 4.120 -0.005 0.000 0.307 191 V C -0.700 175.329 176.094 -0.109 0.000 1.051 191 V CA -0.872 61.376 62.300 -0.087 0.000 0.893 191 V CB 2.039 33.834 31.823 -0.045 0.000 0.999 191 V HN -0.131 nan 8.190 nan 0.000 0.426 192 I N 5.648 126.142 120.570 -0.126 0.000 2.385 192 I HA 0.504 4.671 4.170 -0.005 0.000 0.294 192 I C -0.196 175.919 176.117 -0.002 0.000 0.988 192 I CA -0.211 61.023 61.300 -0.109 0.000 1.265 192 I CB 1.352 39.049 38.000 -0.506 0.000 1.388 192 I HN 0.645 nan 8.210 nan 0.000 0.480 193 C N 6.668 126.018 119.300 0.084 0.000 2.411 193 C HA 0.582 5.039 4.460 -0.005 0.000 0.330 193 C C -0.066 174.932 174.990 0.012 0.000 1.224 193 C CA -0.742 58.302 59.018 0.042 0.000 1.770 193 C CB 0.863 28.641 27.740 0.064 0.000 2.297 193 C HN 0.441 nan 8.230 nan 0.000 0.507 194 I N 2.873 123.437 120.570 -0.010 0.000 2.420 194 I HA 0.180 4.347 4.170 -0.005 0.000 0.282 194 I C -0.723 175.364 176.117 -0.050 0.000 1.019 194 I CA -0.352 60.934 61.300 -0.023 0.000 1.130 194 I CB 0.238 38.211 38.000 -0.046 0.000 1.262 194 I HN 0.690 nan 8.210 nan 0.000 0.454 195 Y N 6.911 127.133 120.300 -0.130 0.000 2.452 195 Y HA 0.399 4.946 4.550 -0.005 0.000 0.348 195 Y C -0.404 175.418 175.900 -0.130 0.000 0.985 195 Y CA -0.467 57.541 58.100 -0.153 0.000 1.214 195 Y CB 0.947 39.335 38.460 -0.119 0.000 1.136 195 Y HN 0.322 nan 8.280 nan 0.000 0.523 196 V N 6.787 126.325 119.914 -0.627 0.000 2.350 196 V HA 0.580 4.698 4.120 -0.005 0.000 0.276 196 V C 0.033 175.688 176.094 -0.732 0.000 1.028 196 V CA -0.676 61.332 62.300 -0.487 0.000 0.860 196 V CB 0.733 32.434 31.823 -0.203 0.000 0.990 196 V HN 0.921 nan 8.190 nan 0.000 0.453 197 A N 6.850 129.311 122.820 -0.598 0.000 2.294 197 A HA 0.781 5.098 4.320 -0.005 0.000 0.316 197 A C -0.525 176.954 177.584 -0.174 0.000 1.359 197 A CA -0.318 51.466 52.037 -0.421 0.000 0.956 197 A CB -0.117 18.758 19.000 -0.209 0.000 1.155 197 A HN 0.741 nan 8.150 nan 0.000 0.544 198 I N 2.380 122.873 120.570 -0.129 0.000 2.307 198 I HA 0.491 4.659 4.170 -0.005 0.000 0.289 198 I C 1.264 177.385 176.117 0.006 0.000 1.021 198 I CA 0.671 61.944 61.300 -0.045 0.000 1.224 198 I CB 1.331 39.308 38.000 -0.038 0.000 1.376 198 I HN 0.932 nan 8.210 nan 0.000 0.470 199 G N 3.465 112.280 108.800 0.026 0.000 2.153 199 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.252 199 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.252 199 G C 0.406 175.337 174.900 0.052 0.000 0.994 199 G CA -0.282 44.846 45.100 0.048 0.000 0.698 199 G HN 0.499 nan 8.290 nan 0.000 0.521 200 Q N 0.081 119.911 119.800 0.048 0.000 2.396 200 Q HA 0.346 4.683 4.340 -0.005 0.000 0.221 200 Q C 0.758 176.796 176.000 0.064 0.000 1.025 200 Q CA -0.021 55.822 55.803 0.068 0.000 0.946 200 Q CB 0.511 29.304 28.738 0.091 0.000 1.224 200 Q HN 0.496 nan 8.270 nan 0.000 0.539 201 K N 1.628 122.068 120.400 0.067 0.000 2.339 201 K HA 0.021 4.338 4.320 -0.005 0.000 0.286 201 K C 1.016 177.653 176.600 0.061 0.000 1.050 201 K CA -0.085 56.237 56.287 0.059 0.000 0.956 201 K CB 0.708 33.242 32.500 0.056 0.000 0.990 201 K HN 0.556 nan 8.250 nan 0.000 0.475 202 Q N 1.753 121.584 119.800 0.052 0.000 2.133 202 Q HA -0.260 4.077 4.340 -0.005 0.000 0.208 202 Q C 1.933 177.963 176.000 0.049 0.000 0.991 202 Q CA 2.528 58.361 55.803 0.050 0.000 0.867 202 Q CB 0.031 28.793 28.738 0.040 0.000 0.911 202 Q HN 0.813 nan 8.270 nan 0.000 0.417 203 S N -1.174 114.553 115.700 0.045 0.000 2.383 203 S HA -0.161 4.306 4.470 -0.005 0.000 0.229 203 S C 1.914 176.542 174.600 0.046 0.000 1.030 203 S CA 1.639 59.864 58.200 0.041 0.000 1.002 203 S CB -0.649 62.574 63.200 0.039 0.000 0.829 203 S HN 0.333 nan 8.310 nan 0.000 0.467 204 T N 2.020 116.609 114.554 0.058 0.000 2.777 204 T HA 0.034 4.382 4.350 -0.005 0.000 0.266 204 T C 1.904 176.646 174.700 0.070 0.000 1.040 204 T CA 1.330 63.469 62.100 0.066 0.000 1.141 204 T CB -0.476 68.442 68.868 0.084 0.000 0.868 204 T HN 0.310 nan 8.240 nan 0.000 0.444 205 V N 1.813 121.783 119.914 0.093 0.000 2.307 205 V HA -0.133 3.984 4.120 -0.005 0.000 0.245 205 V C 2.910 179.040 176.094 0.060 0.000 1.045 205 V CA 1.614 63.987 62.300 0.121 0.000 1.024 205 V CB -1.239 30.668 31.823 0.140 0.000 0.651 205 V HN 0.503 nan 8.190 nan 0.000 0.449 206 A N 0.670 123.517 122.820 0.045 0.000 1.940 206 A HA -0.141 4.176 4.320 -0.005 0.000 0.219 206 A C 2.395 179.983 177.584 0.007 0.000 1.176 206 A CA 2.106 54.157 52.037 0.023 0.000 0.631 206 A CB -1.186 17.828 19.000 0.023 0.000 0.814 206 A HN 0.543 nan 8.150 nan 0.000 0.446 207 G N -0.841 107.966 108.800 0.011 0.000 2.402 207 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.216 207 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.216 207 G C 1.500 176.378 174.900 -0.037 0.000 1.162 207 G CA 1.063 46.162 45.100 -0.002 0.000 0.777 207 G HN 0.306 nan 8.290 nan 0.000 0.539 208 V N 0.672 120.553 119.914 -0.055 0.000 2.332 208 V HA -0.182 3.935 4.120 -0.005 0.000 0.248 208 V C 3.059 179.060 176.094 -0.154 0.000 1.055 208 V CA 1.563 63.774 62.300 -0.149 0.000 1.038 208 V CB -0.262 31.401 31.823 -0.268 0.000 0.651 208 V HN 0.255 nan 8.190 nan 0.000 0.450 209 V N -0.150 119.712 119.914 -0.086 0.000 2.407 209 V HA -0.232 3.885 4.120 -0.005 0.000 0.248 209 V C 2.482 178.534 176.094 -0.070 0.000 1.055 209 V CA 2.153 64.411 62.300 -0.070 0.000 1.049 209 V CB -0.582 31.226 31.823 -0.026 0.000 0.662 209 V HN 0.594 nan 8.190 nan 0.000 0.455 210 E N 0.521 120.688 120.200 -0.055 0.000 2.107 210 E HA -0.146 4.201 4.350 -0.005 0.000 0.191 210 E C 2.180 178.749 176.600 -0.051 0.000 0.982 210 E CA 1.723 58.097 56.400 -0.043 0.000 0.809 210 E CB -0.408 29.276 29.700 -0.027 0.000 0.756 210 E HN 0.576 nan 8.360 nan 0.000 0.459 211 T N 0.984 115.489 114.554 -0.083 0.000 2.788 211 T HA -0.077 4.270 4.350 -0.005 0.000 0.268 211 T C 1.789 176.448 174.700 -0.068 0.000 1.044 211 T CA 1.109 63.143 62.100 -0.111 0.000 1.139 211 T CB -0.192 68.506 68.868 -0.284 0.000 0.867 211 T HN 0.127 nan 8.240 nan 0.000 0.454 212 L N 0.514 121.663 121.223 -0.124 0.000 2.046 212 L HA -0.088 4.250 4.340 -0.005 0.000 0.208 212 L C 2.912 179.745 176.870 -0.062 0.000 1.077 212 L CA 1.376 56.142 54.840 -0.123 0.000 0.747 212 L CB -0.515 41.440 42.059 -0.174 0.000 0.896 212 L HN 0.201 nan 8.230 nan 0.000 0.432 213 R N 0.427 120.892 120.500 -0.058 0.000 2.080 213 R HA -0.225 4.112 4.340 -0.005 0.000 0.236 213 R C 2.220 178.501 176.300 -0.031 0.000 1.137 213 R CA 1.865 57.939 56.100 -0.045 0.000 0.943 213 R CB -0.198 30.077 30.300 -0.042 0.000 0.846 213 R HN 0.423 nan 8.270 nan 0.000 0.431 214 Q N -1.054 118.728 119.800 -0.030 0.000 2.364 214 Q HA -0.134 4.203 4.340 -0.005 0.000 0.209 214 Q C 0.955 176.841 176.000 -0.190 0.000 0.977 214 Q CA 0.934 56.680 55.803 -0.094 0.000 0.885 214 Q CB 0.106 28.782 28.738 -0.104 0.000 0.941 214 Q HN 0.600 nan 8.270 nan 0.000 0.464 215 H N -0.777 118.247 119.070 -0.076 0.000 2.542 215 H HA 0.043 4.596 4.556 -0.005 0.000 0.283 215 H C -0.152 175.163 175.328 -0.021 0.000 1.059 215 H CA 0.080 56.099 56.048 -0.049 0.000 1.162 215 H CB 0.706 30.430 29.762 -0.063 0.000 1.539 215 H HN 0.191 nan 8.280 nan 0.000 0.543 216 D N 0.468 120.893 120.400 0.041 0.000 3.012 216 D HA -0.182 4.455 4.640 -0.005 0.000 0.222 216 D C 0.924 177.263 176.300 0.065 0.000 1.167 216 D CA 0.755 54.777 54.000 0.038 0.000 0.854 216 D CB -1.053 39.774 40.800 0.046 0.000 1.107 216 D HN 0.518 nan 8.370 nan 0.000 0.421 217 A N -0.760 122.052 122.820 -0.012 0.000 2.387 217 A HA 0.345 4.662 4.320 -0.005 0.000 0.234 217 A C 1.676 178.906 177.584 -0.590 0.000 1.253 217 A CA 0.227 52.141 52.037 -0.204 0.000 0.894 217 A CB 0.127 19.051 19.000 -0.126 0.000 0.963 217 A HN 0.276 nan 8.150 nan 0.000 0.508 218 L N -0.733 120.311 121.223 -0.299 0.000 2.509 218 L HA 0.146 4.483 4.340 -0.005 0.000 0.222 218 L C 0.964 177.702 176.870 -0.220 0.000 1.123 218 L CA 1.313 55.990 54.840 -0.272 0.000 0.856 218 L CB -0.182 41.792 42.059 -0.143 0.000 0.985 218 L HN 0.224 nan 8.230 nan 0.000 0.456 219 D N -0.282 120.036 120.400 -0.137 0.000 2.178 219 D HA -0.234 4.404 4.640 -0.005 0.000 0.201 219 D C 1.142 177.464 176.300 0.037 0.000 0.980 219 D CA 1.973 55.971 54.000 -0.004 0.000 0.842 219 D CB -0.263 40.589 40.800 0.087 0.000 0.948 219 D HN 0.705 nan 8.370 nan 0.000 0.472 220 Y N -1.316 118.961 120.300 -0.039 0.000 2.658 220 Y HA 0.551 5.098 4.550 -0.005 0.000 0.276 220 Y C -0.338 175.525 175.900 -0.061 0.000 1.167 220 Y CA -0.703 57.358 58.100 -0.065 0.000 1.230 220 Y CB -0.088 38.322 38.460 -0.083 0.000 1.144 220 Y HN -0.380 nan 8.280 nan 0.000 0.529 221 T N 2.421 116.837 114.554 -0.230 0.000 2.848 221 T HA 0.538 4.885 4.350 -0.005 0.000 0.285 221 T C -0.554 174.104 174.700 -0.070 0.000 0.995 221 T CA -0.459 61.534 62.100 -0.177 0.000 0.970 221 T CB 1.733 70.425 68.868 -0.294 0.000 0.976 221 T HN 0.164 nan 8.240 nan 0.000 0.441 222 I N 2.486 123.050 120.570 -0.010 0.000 2.392 222 I HA 0.470 4.638 4.170 -0.005 0.000 0.295 222 I C -0.410 175.717 176.117 0.018 0.000 0.985 222 I CA -0.951 60.356 61.300 0.012 0.000 1.221 222 I CB 1.637 39.663 38.000 0.044 0.000 1.366 222 I HN 0.245 nan 8.210 nan 0.000 0.467 223 V N 7.173 127.100 119.914 0.021 0.000 2.334 223 V HA 0.287 4.404 4.120 -0.005 0.000 0.281 223 V C -0.066 176.032 176.094 0.008 0.000 1.016 223 V CA -0.651 61.678 62.300 0.049 0.000 0.832 223 V CB 1.569 33.448 31.823 0.093 0.000 0.999 223 V HN 0.387 nan 8.190 nan 0.000 0.439 224 V N 4.267 124.160 119.914 -0.034 0.000 2.407 224 V HA 0.615 4.732 4.120 -0.005 0.000 0.278 224 V C 0.308 176.358 176.094 -0.073 0.000 1.037 224 V CA -0.104 62.169 62.300 -0.045 0.000 0.900 224 V CB 1.601 33.395 31.823 -0.049 0.000 0.983 224 V HN 0.906 nan 8.190 nan 0.000 0.459 225 T N 3.641 118.174 114.554 -0.035 0.000 2.921 225 T HA 0.716 5.063 4.350 -0.005 0.000 0.297 225 T C -0.766 173.930 174.700 -0.006 0.000 1.013 225 T CA -0.070 62.011 62.100 -0.031 0.000 0.990 225 T CB 1.427 70.297 68.868 0.004 0.000 1.023 225 T HN 1.013 nan 8.240 nan 0.000 0.447 226 A N 3.917 126.734 122.820 -0.006 0.000 2.646 226 A HA 0.658 4.975 4.320 -0.005 0.000 0.312 226 A C 0.562 178.163 177.584 0.028 0.000 1.245 226 A CA -0.445 51.603 52.037 0.020 0.000 0.755 226 A CB 0.258 19.275 19.000 0.028 0.000 1.132 226 A HN 1.200 nan 8.150 nan 0.000 0.458 227 S N 1.495 117.216 115.700 0.035 0.000 2.634 227 S HA 0.425 4.892 4.470 -0.005 0.000 0.254 227 S C 1.525 176.154 174.600 0.048 0.000 1.299 227 S CA 0.227 58.452 58.200 0.041 0.000 0.974 227 S CB 0.600 63.826 63.200 0.043 0.000 1.001 227 S HN 1.691 nan 8.310 nan 0.000 0.584 228 A N 0.691 123.541 122.820 0.050 0.000 2.070 228 A HA 0.003 4.320 4.320 -0.005 0.000 0.220 228 A C 2.215 179.832 177.584 0.055 0.000 1.159 228 A CA 1.692 53.761 52.037 0.053 0.000 0.656 228 A CB -1.267 17.764 19.000 0.052 0.000 0.800 228 A HN 1.157 nan 8.150 nan 0.000 0.453 229 S N -0.955 114.778 115.700 0.055 0.000 2.517 229 S HA 0.134 4.601 4.470 -0.005 0.000 0.214 229 S C 0.508 175.153 174.600 0.074 0.000 0.991 229 S CA -0.388 57.848 58.200 0.061 0.000 0.906 229 S CB 0.091 63.323 63.200 0.053 0.000 0.789 229 S HN 0.427 nan 8.310 nan 0.000 0.513 230 E N 2.901 123.143 120.200 0.070 0.000 2.409 230 E HA 0.303 4.650 4.350 -0.005 0.000 0.257 230 E C -2.539 174.114 176.600 0.090 0.000 1.150 230 E CA -2.080 54.368 56.400 0.080 0.000 0.942 230 E CB -0.397 29.343 29.700 0.068 0.000 0.979 230 E HN 0.147 nan 8.360 nan 0.000 0.447 231 P HA -0.021 nan 4.420 nan 0.000 0.266 231 P C 0.123 177.468 177.300 0.076 0.000 1.195 231 P CA 0.352 63.502 63.100 0.084 0.000 0.768 231 P CB 0.575 32.338 31.700 0.104 0.000 0.838 232 A N 6.267 129.119 122.820 0.052 0.000 1.917 232 A HA -0.142 4.176 4.320 -0.005 0.000 0.219 232 A C -0.476 177.195 177.584 0.145 0.000 1.182 232 A CA 1.888 53.971 52.037 0.078 0.000 0.633 232 A CB -2.331 16.689 19.000 0.034 0.000 0.819 232 A HN 0.484 nan 8.150 nan 0.000 0.448 233 P HA -0.086 nan 4.420 nan 0.000 0.222 233 P C 1.371 178.811 177.300 0.234 0.000 1.147 233 P CA 0.506 63.756 63.100 0.250 0.000 0.790 233 P CB 0.035 31.844 31.700 0.182 0.000 0.780 234 L N -1.479 119.836 121.223 0.153 0.000 2.095 234 L HA -0.049 4.288 4.340 -0.005 0.000 0.204 234 L C 2.048 178.980 176.870 0.105 0.000 1.080 234 L CA 1.633 56.539 54.840 0.110 0.000 0.759 234 L CB -1.459 40.653 42.059 0.089 0.000 0.914 234 L HN -0.126 nan 8.230 nan 0.000 0.439 235 L N -1.809 119.488 121.223 0.123 0.000 2.046 235 L HA -0.255 4.082 4.340 -0.005 0.000 0.208 235 L C 2.360 179.327 176.870 0.162 0.000 1.077 235 L CA 1.552 56.460 54.840 0.113 0.000 0.747 235 L CB -1.176 40.952 42.059 0.115 0.000 0.896 235 L HN 0.316 nan 8.230 nan 0.000 0.432 236 Y N 0.199 120.558 120.300 0.099 0.000 2.114 236 Y HA -0.272 4.275 4.550 -0.005 0.000 0.282 236 Y C 2.155 178.157 175.900 0.170 0.000 1.165 236 Y CA 1.643 59.831 58.100 0.147 0.000 1.148 236 Y CB -0.434 38.145 38.460 0.197 0.000 0.972 236 Y HN 0.102 nan 8.280 nan 0.000 0.504 237 L N -0.679 120.503 121.223 -0.069 0.000 2.270 237 L HA -0.008 4.329 4.340 -0.005 0.000 0.210 237 L C 2.776 179.625 176.870 -0.035 0.000 1.104 237 L CA 0.654 55.415 54.840 -0.132 0.000 0.804 237 L CB -1.124 40.877 42.059 -0.098 0.000 0.937 237 L HN 0.263 nan 8.230 nan 0.000 0.450 238 A N 1.564 124.364 122.820 -0.033 0.000 1.894 238 A HA -0.226 4.091 4.320 -0.005 0.000 0.220 238 A C -0.056 177.475 177.584 -0.089 0.000 1.237 238 A CA 2.460 54.469 52.037 -0.046 0.000 0.660 238 A CB -2.058 16.917 19.000 -0.042 0.000 0.835 238 A HN 0.296 nan 8.150 nan 0.000 0.461 239 P HA -0.119 nan 4.420 nan 0.000 0.217 239 P C 0.958 178.068 177.300 -0.317 0.000 1.150 239 P CA 1.267 64.157 63.100 -0.350 0.000 0.832 239 P CB -0.238 30.926 31.700 -0.894 0.000 0.787 240 Y N -0.200 119.994 120.300 -0.176 0.000 2.293 240 Y HA -0.095 4.452 4.550 -0.005 0.000 0.291 240 Y C 2.588 178.449 175.900 -0.066 0.000 1.137 240 Y CA 0.820 58.833 58.100 -0.146 0.000 1.202 240 Y CB -1.124 37.201 38.460 -0.225 0.000 0.990 240 Y HN -0.076 nan 8.280 nan 0.000 0.537 241 A N 0.422 123.283 122.820 0.069 0.000 1.845 241 A HA -0.116 4.201 4.320 -0.005 0.000 0.215 241 A C 2.560 180.170 177.584 0.043 0.000 1.195 241 A CA 1.775 53.838 52.037 0.043 0.000 0.616 241 A CB -1.527 17.483 19.000 0.018 0.000 0.832 241 A HN 0.446 nan 8.150 nan 0.000 0.443 242 G N -1.168 107.660 108.800 0.045 0.000 2.450 242 G HA2 -0.299 3.659 3.960 -0.005 0.000 0.220 242 G HA3 -0.299 3.659 3.960 -0.005 0.000 0.220 242 G C 1.745 176.691 174.900 0.077 0.000 1.130 242 G CA 1.363 46.489 45.100 0.044 0.000 0.760 242 G HN 0.665 nan 8.290 nan 0.000 0.557 243 C N 0.757 120.145 119.300 0.147 0.000 2.466 243 C HA 0.316 4.773 4.460 -0.005 0.000 0.278 243 C C 3.404 178.454 174.990 0.100 0.000 1.288 243 C CA 1.469 60.576 59.018 0.148 0.000 1.722 243 C CB -1.043 26.795 27.740 0.164 0.000 2.017 243 C HN 0.537 nan 8.230 nan 0.000 0.488 244 A N 0.373 123.249 122.820 0.093 0.000 1.940 244 A HA -0.176 4.141 4.320 -0.005 0.000 0.219 244 A C 2.213 179.829 177.584 0.053 0.000 1.176 244 A CA 2.199 54.285 52.037 0.082 0.000 0.631 244 A CB -0.695 18.346 19.000 0.067 0.000 0.814 244 A HN 0.694 nan 8.150 nan 0.000 0.446 245 M N -0.778 118.840 119.600 0.031 0.000 2.229 245 M HA -0.064 4.413 4.480 -0.005 0.000 0.264 245 M C 2.165 178.511 176.300 0.078 0.000 1.063 245 M CA 1.335 56.634 55.300 -0.001 0.000 1.114 245 M CB -0.282 32.326 32.600 0.013 0.000 1.387 245 M HN 0.497 nan 8.290 nan 0.000 0.420 246 G N -0.538 108.336 108.800 0.122 0.000 2.464 246 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.217 246 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.217 246 G C 1.345 176.323 174.900 0.129 0.000 1.138 246 G CA 0.255 45.470 45.100 0.191 0.000 0.793 246 G HN 0.440 nan 8.290 nan 0.000 0.539 247 E N -0.508 119.727 120.200 0.059 0.000 2.152 247 E HA -0.118 4.229 4.350 -0.005 0.000 0.192 247 E C 1.915 178.539 176.600 0.039 0.000 0.983 247 E CA 0.535 56.924 56.400 -0.019 0.000 0.818 247 E CB -0.210 29.560 29.700 0.116 0.000 0.758 247 E HN 0.613 nan 8.360 nan 0.000 0.467 248 Y N 0.210 120.446 120.300 -0.108 0.000 2.256 248 Y HA -0.248 4.299 4.550 -0.005 0.000 0.288 248 Y C 1.543 177.308 175.900 -0.225 0.000 1.155 248 Y CA 1.567 59.540 58.100 -0.211 0.000 1.203 248 Y CB -0.202 37.985 38.460 -0.456 0.000 0.980 248 Y HN -0.043 nan 8.280 nan 0.000 0.530 249 F N -0.872 119.103 119.950 0.041 0.000 2.317 249 F HA -0.083 4.441 4.527 -0.005 0.000 0.293 249 F C 2.585 178.306 175.800 -0.133 0.000 1.085 249 F CA 0.844 58.802 58.000 -0.070 0.000 1.390 249 F CB -0.310 38.720 39.000 0.050 0.000 1.077 249 F HN 0.082 nan 8.300 nan 0.000 0.517 250 M N -0.381 119.231 119.600 0.019 0.000 2.086 250 M HA -0.266 4.211 4.480 -0.005 0.000 0.261 250 M C 1.515 177.715 176.300 -0.166 0.000 1.067 250 M CA 2.098 57.320 55.300 -0.131 0.000 1.116 250 M CB -0.473 31.930 32.600 -0.328 0.000 1.348 250 M HN 0.203 nan 8.290 nan 0.000 0.407 251 Y N -0.301 119.983 120.300 -0.026 0.000 2.578 251 Y HA -0.017 4.530 4.550 -0.005 0.000 0.297 251 Y C 2.142 177.976 175.900 -0.109 0.000 1.176 251 Y CA 0.386 58.452 58.100 -0.056 0.000 1.315 251 Y CB -0.014 38.414 38.460 -0.054 0.000 1.031 251 Y HN 0.295 nan 8.280 nan 0.000 0.524 252 K N -0.524 119.851 120.400 -0.042 0.000 2.354 252 K HA 0.169 4.487 4.320 -0.005 0.000 0.194 252 K C 1.363 177.921 176.600 -0.070 0.000 1.038 252 K CA 0.768 56.980 56.287 -0.124 0.000 1.052 252 K CB 0.365 32.706 32.500 -0.266 0.000 0.861 252 K HN 0.312 nan 8.250 nan 0.000 0.535 253 G N 1.398 110.165 108.800 -0.055 0.000 2.195 253 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.224 253 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.224 253 G C -0.075 174.705 174.900 -0.200 0.000 0.990 253 G CA 0.021 45.068 45.100 -0.088 0.000 0.639 253 G HN 0.231 nan 8.290 nan 0.000 0.514 254 K N -0.183 120.124 120.400 -0.154 0.000 2.488 254 K HA 0.594 4.912 4.320 -0.005 0.000 0.255 254 K C -0.479 175.964 176.600 -0.263 0.000 1.036 254 K CA -0.610 55.532 56.287 -0.242 0.000 0.990 254 K CB 0.388 32.847 32.500 -0.069 0.000 1.304 254 K HN 0.255 nan 8.250 nan 0.000 0.505 255 H N -0.687 118.350 119.070 -0.055 0.000 2.658 255 H HA 0.445 4.998 4.556 -0.005 0.000 0.337 255 H C -0.990 174.287 175.328 -0.085 0.000 1.009 255 H CA -0.751 55.257 56.048 -0.067 0.000 1.231 255 H CB 1.620 31.331 29.762 -0.085 0.000 1.508 255 H HN 0.667 nan 8.280 nan 0.000 0.517 256 A N 3.089 125.963 122.820 0.090 0.000 2.355 256 A HA 0.603 4.921 4.320 -0.005 0.000 0.324 256 A C -1.073 176.511 177.584 0.000 0.000 1.117 256 A CA -0.704 51.356 52.037 0.038 0.000 0.785 256 A CB 1.421 20.502 19.000 0.135 0.000 1.254 256 A HN 0.478 nan 8.150 nan 0.000 0.453 257 L N 2.642 123.853 121.223 -0.020 0.000 2.343 257 L HA 0.715 5.052 4.340 -0.005 0.000 0.278 257 L C -1.000 175.813 176.870 -0.095 0.000 0.996 257 L CA -0.504 54.303 54.840 -0.056 0.000 0.831 257 L CB 1.569 43.604 42.059 -0.040 0.000 1.232 257 L HN 0.619 nan 8.230 nan 0.000 0.413 258 V N 6.443 126.246 119.914 -0.184 0.000 2.513 258 V HA 0.691 4.808 4.120 -0.005 0.000 0.299 258 V C -0.975 174.806 176.094 -0.521 0.000 1.035 258 V CA -0.375 61.718 62.300 -0.345 0.000 0.889 258 V CB 2.098 33.654 31.823 -0.444 0.000 0.988 258 V HN 0.574 nan 8.190 nan 0.000 0.440 259 V N 7.688 127.291 119.914 -0.518 0.000 2.409 259 V HA 0.434 4.552 4.120 -0.005 0.000 0.291 259 V C -1.018 174.628 176.094 -0.748 0.000 1.020 259 V CA -0.512 61.460 62.300 -0.547 0.000 0.848 259 V CB 1.370 33.027 31.823 -0.277 0.000 0.990 259 V HN 0.847 nan 8.190 nan 0.000 0.430 260 Y N 2.465 122.489 120.300 -0.459 0.000 2.676 260 Y HA 0.281 4.828 4.550 -0.005 0.000 0.338 260 Y C 0.802 176.310 175.900 -0.655 0.000 1.057 260 Y CA -0.648 57.166 58.100 -0.477 0.000 1.314 260 Y CB 0.523 38.779 38.460 -0.341 0.000 1.164 260 Y HN 0.558 nan 8.280 nan 0.000 0.509 261 D N 5.162 125.178 120.400 -0.640 0.000 2.441 261 D HA -0.029 4.608 4.640 -0.005 0.000 0.243 261 D C -0.513 175.703 176.300 -0.139 0.000 1.257 261 D CA 0.845 54.512 54.000 -0.556 0.000 1.027 261 D CB -0.210 40.389 40.800 -0.336 0.000 1.084 261 D HN 0.668 nan 8.370 nan 0.000 0.514 262 D N 2.940 123.336 120.400 -0.007 0.000 3.625 262 D HA -0.143 4.494 4.640 -0.005 0.000 0.217 262 D C 1.165 177.464 176.300 -0.002 0.000 1.064 262 D CA 0.036 54.074 54.000 0.063 0.000 0.989 262 D CB -0.725 40.124 40.800 0.081 0.000 0.789 262 D HN 0.455 nan 8.370 nan 0.000 0.376 263 L N 0.302 121.495 121.223 -0.050 0.000 2.478 263 L HA -0.059 4.278 4.340 -0.005 0.000 0.223 263 L C 2.398 179.263 176.870 -0.008 0.000 1.140 263 L CA 0.589 55.349 54.840 -0.133 0.000 0.842 263 L CB -0.138 41.634 42.059 -0.479 0.000 0.953 263 L HN 0.152 nan 8.230 nan 0.000 0.452 264 S N 0.175 115.883 115.700 0.014 0.000 2.345 264 S HA -0.153 4.314 4.470 -0.005 0.000 0.220 264 S C 1.931 176.601 174.600 0.118 0.000 1.031 264 S CA 1.261 59.502 58.200 0.067 0.000 0.996 264 S CB 0.015 63.257 63.200 0.070 0.000 0.882 264 S HN 0.373 nan 8.310 nan 0.000 0.445 265 K N 0.974 121.434 120.400 0.101 0.000 2.211 265 K HA -0.079 4.239 4.320 -0.005 0.000 0.203 265 K C 2.409 179.086 176.600 0.129 0.000 1.050 265 K CA 0.752 57.105 56.287 0.111 0.000 0.945 265 K CB -0.119 32.431 32.500 0.083 0.000 0.732 265 K HN 0.356 nan 8.250 nan 0.000 0.451 266 Q N 0.797 120.670 119.800 0.121 0.000 2.020 266 Q HA -0.172 4.165 4.340 -0.005 0.000 0.202 266 Q C 2.148 178.275 176.000 0.212 0.000 0.982 266 Q CA 1.638 57.533 55.803 0.154 0.000 0.838 266 Q CB -0.135 28.666 28.738 0.105 0.000 0.899 266 Q HN 0.309 nan 8.270 nan 0.000 0.423 267 A N 1.007 123.952 122.820 0.208 0.000 1.892 267 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 267 A C 2.293 180.101 177.584 0.373 0.000 1.188 267 A CA 2.282 54.416 52.037 0.162 0.000 0.631 267 A CB -1.051 17.934 19.000 -0.026 0.000 0.822 267 A HN 0.570 nan 8.150 nan 0.000 0.447 268 A N -0.444 122.608 122.820 0.387 0.000 1.902 268 A HA 0.181 4.498 4.320 -0.005 0.000 0.217 268 A C 2.522 180.229 177.584 0.204 0.000 1.181 268 A CA 2.110 54.367 52.037 0.366 0.000 0.623 268 A CB -1.044 18.116 19.000 0.267 0.000 0.818 268 A HN 1.143 nan 8.150 nan 0.000 0.443 269 A N -1.329 121.604 122.820 0.188 0.000 1.883 269 A HA -0.173 4.144 4.320 -0.005 0.000 0.217 269 A C 2.168 179.827 177.584 0.125 0.000 1.186 269 A CA 1.808 53.933 52.037 0.148 0.000 0.624 269 A CB -0.875 18.232 19.000 0.179 0.000 0.822 269 A HN 0.739 nan 8.150 nan 0.000 0.444 270 Y N 0.592 120.905 120.300 0.023 0.000 2.224 270 Y HA -0.180 4.367 4.550 -0.005 0.000 0.289 270 Y C 2.476 178.326 175.900 -0.084 0.000 1.146 270 Y CA 1.916 59.932 58.100 -0.140 0.000 1.182 270 Y CB -0.359 38.018 38.460 -0.139 0.000 0.983 270 Y HN 0.384 nan 8.280 nan 0.000 0.524 271 R N 0.578 121.066 120.500 -0.021 0.000 2.092 271 R HA -0.185 4.152 4.340 -0.005 0.000 0.231 271 R C 2.284 178.476 176.300 -0.181 0.000 1.119 271 R CA 1.702 57.737 56.100 -0.108 0.000 0.970 271 R CB -0.450 29.864 30.300 0.023 0.000 0.864 271 R HN 0.557 nan 8.270 nan 0.000 0.440 272 E N 0.497 120.627 120.200 -0.116 0.000 2.038 272 E HA -0.236 4.111 4.350 -0.005 0.000 0.195 272 E C 1.973 178.480 176.600 -0.156 0.000 1.000 272 E CA 1.365 57.698 56.400 -0.111 0.000 0.803 272 E CB -0.181 29.483 29.700 -0.060 0.000 0.750 272 E HN 0.329 nan 8.360 nan 0.000 0.448 273 L N 0.906 122.012 121.223 -0.195 0.000 2.127 273 L HA -0.148 4.189 4.340 -0.005 0.000 0.211 273 L C 2.191 178.894 176.870 -0.277 0.000 1.089 273 L CA 1.733 56.442 54.840 -0.218 0.000 0.757 273 L CB -0.706 41.209 42.059 -0.239 0.000 0.899 273 L HN 0.069 nan 8.230 nan 0.000 0.434 274 S N -0.471 114.990 115.700 -0.398 0.000 2.363 274 S HA -0.140 4.327 4.470 -0.005 0.000 0.218 274 S C 1.580 176.066 174.600 -0.190 0.000 1.035 274 S CA 1.716 59.706 58.200 -0.350 0.000 1.043 274 S CB -0.450 62.506 63.200 -0.406 0.000 0.986 274 S HN 0.473 nan 8.310 nan 0.000 0.423 275 L N 1.698 122.828 121.223 -0.154 0.000 2.688 275 L HA 0.287 4.624 4.340 -0.005 0.000 0.234 275 L C 1.103 177.918 176.870 -0.093 0.000 1.192 275 L CA -0.036 54.741 54.840 -0.104 0.000 0.984 275 L CB -0.119 41.889 42.059 -0.085 0.000 1.232 275 L HN 0.301 nan 8.230 nan 0.000 0.465 276 L N -1.010 120.149 121.223 -0.107 0.000 2.095 276 L HA -0.134 4.203 4.340 -0.005 0.000 0.204 276 L C 1.857 178.684 176.870 -0.071 0.000 1.080 276 L CA 1.094 55.882 54.840 -0.086 0.000 0.759 276 L CB -0.147 41.856 42.059 -0.094 0.000 0.914 276 L HN 0.347 nan 8.230 nan 0.000 0.439 277 L N -0.099 121.075 121.223 -0.081 0.000 2.610 277 L HA 0.008 4.345 4.340 -0.005 0.000 0.232 277 L C 0.530 177.368 176.870 -0.054 0.000 1.149 277 L CA 0.071 54.875 54.840 -0.060 0.000 0.872 277 L CB -0.296 41.724 42.059 -0.066 0.000 0.992 277 L HN 0.318 nan 8.230 nan 0.000 0.447 278 R N -0.300 120.163 120.500 -0.063 0.000 3.531 278 R HA -0.155 4.182 4.340 -0.005 0.000 0.280 278 R C -0.307 175.966 176.300 -0.046 0.000 1.130 278 R CA 0.376 56.445 56.100 -0.051 0.000 0.757 278 R CB -2.185 28.093 30.300 -0.037 0.000 1.218 278 R HN 0.427 nan 8.270 nan 0.000 0.454 279 R N 1.216 121.680 120.500 -0.060 0.000 2.643 279 R HA 0.166 4.503 4.340 -0.005 0.000 0.270 279 R C -1.995 174.281 176.300 -0.039 0.000 1.061 279 R CA -1.588 54.485 56.100 -0.046 0.000 1.107 279 R CB 0.145 30.408 30.300 -0.061 0.000 0.999 279 R HN -0.062 nan 8.270 nan 0.000 0.460 280 P HA 0.096 nan 4.420 nan 0.000 0.267 280 P C -2.316 174.975 177.300 -0.016 0.000 1.205 280 P CA -1.089 62.000 63.100 -0.018 0.000 0.765 280 P CB -0.114 31.582 31.700 -0.006 0.000 0.828 281 P HA 0.166 nan 4.420 nan 0.000 0.268 281 P C 0.593 177.890 177.300 -0.006 0.000 1.205 281 P CA 0.305 63.390 63.100 -0.026 0.000 0.771 281 P CB 0.547 32.220 31.700 -0.044 0.000 0.858 282 G N 1.838 110.648 108.800 0.017 0.000 3.039 282 G HA2 0.374 4.331 3.960 -0.005 0.000 0.159 282 G HA3 0.374 4.331 3.960 -0.005 0.000 0.159 282 G C -0.631 174.264 174.900 -0.010 0.000 1.284 282 G CA -0.722 44.397 45.100 0.032 0.000 0.996 282 G HN 0.471 nan 8.290 nan 0.000 0.592 283 R N 0.672 121.161 120.500 -0.018 0.000 2.489 283 R HA 0.271 4.608 4.340 -0.005 0.000 0.287 283 R C 0.229 176.305 176.300 -0.373 0.000 1.053 283 R CA 0.203 56.204 56.100 -0.165 0.000 1.036 283 R CB 0.045 30.261 30.300 -0.140 0.000 0.966 283 R HN 0.633 nan 8.270 nan 0.000 0.432 284 E N 1.472 121.460 120.200 -0.354 0.000 4.788 284 E HA -0.325 4.022 4.350 -0.005 0.000 0.194 284 E C 0.466 177.001 176.600 -0.108 0.000 1.477 284 E CA 1.134 57.380 56.400 -0.257 0.000 2.443 284 E CB -1.441 28.013 29.700 -0.409 0.000 2.075 284 E HN 0.707 nan 8.360 nan 0.000 0.466 285 A N -0.418 122.361 122.820 -0.067 0.000 2.172 285 A HA 0.011 4.328 4.320 -0.005 0.000 0.216 285 A C 0.564 177.966 177.584 -0.303 0.000 1.154 285 A CA 1.167 53.069 52.037 -0.226 0.000 0.701 285 A CB -0.387 18.398 19.000 -0.358 0.000 0.789 285 A HN 0.319 nan 8.150 nan 0.000 0.465 286 Y N -0.673 119.662 120.300 0.057 0.000 2.432 286 Y HA 0.442 4.989 4.550 -0.005 0.000 0.322 286 Y C -2.016 173.955 175.900 0.118 0.000 1.246 286 Y CA -2.761 55.421 58.100 0.137 0.000 1.268 286 Y CB 0.178 38.826 38.460 0.314 0.000 1.276 286 Y HN -0.040 nan 8.280 nan 0.000 0.499 287 P HA -0.045 nan 4.420 nan 0.000 0.270 287 P C 0.602 178.068 177.300 0.277 0.000 1.221 287 P CA 0.629 63.861 63.100 0.220 0.000 0.788 287 P CB 0.586 32.431 31.700 0.243 0.000 0.904 288 G N 1.141 110.066 108.800 0.208 0.000 2.448 288 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.218 288 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.218 288 G C 0.587 175.638 174.900 0.252 0.000 1.135 288 G CA 0.421 45.645 45.100 0.207 0.000 0.784 288 G HN 0.598 nan 8.290 nan 0.000 0.543 289 D N 0.363 120.927 120.400 0.273 0.000 2.325 289 D HA 0.076 4.713 4.640 -0.005 0.000 0.225 289 D C 1.836 178.285 176.300 0.249 0.000 1.096 289 D CA -0.313 53.867 54.000 0.299 0.000 0.844 289 D CB 0.077 41.071 40.800 0.322 0.000 0.925 289 D HN 0.113 nan 8.370 nan 0.000 0.513 290 V N -0.140 119.928 119.914 0.257 0.000 2.594 290 V HA -0.154 3.963 4.120 -0.005 0.000 0.253 290 V C 1.715 177.765 176.094 -0.073 0.000 1.069 290 V CA 1.200 63.549 62.300 0.081 0.000 1.082 290 V CB -0.691 31.240 31.823 0.179 0.000 0.680 290 V HN 0.205 nan 8.190 nan 0.000 0.469 291 F N -0.066 119.861 119.950 -0.039 0.000 2.098 291 F HA -0.157 4.367 4.527 -0.005 0.000 0.294 291 F C 2.177 177.994 175.800 0.028 0.000 1.107 291 F CA 2.213 60.189 58.000 -0.040 0.000 1.234 291 F CB -0.804 38.203 39.000 0.012 0.000 1.002 291 F HN 0.315 nan 8.300 nan 0.000 0.472 292 Y N 1.009 121.292 120.300 -0.028 0.000 2.102 292 Y HA -0.290 4.257 4.550 -0.005 0.000 0.280 292 Y C 2.308 178.084 175.900 -0.207 0.000 1.178 292 Y CA 1.861 59.895 58.100 -0.110 0.000 1.146 292 Y CB -1.208 37.271 38.460 0.031 0.000 0.968 292 Y HN 0.261 nan 8.280 nan 0.000 0.504 293 L N 0.098 121.127 121.223 -0.325 0.000 2.011 293 L HA -0.361 3.976 4.340 -0.005 0.000 0.225 293 L C 2.290 178.932 176.870 -0.379 0.000 1.084 293 L CA 2.801 57.357 54.840 -0.472 0.000 0.791 293 L CB -1.093 40.565 42.059 -0.669 0.000 0.898 293 L HN 0.454 nan 8.230 nan 0.000 0.440 294 H N -1.724 117.141 119.070 -0.343 0.000 2.403 294 H HA -0.029 4.524 4.556 -0.005 0.000 0.298 294 H C 2.337 177.420 175.328 -0.409 0.000 1.059 294 H CA 0.923 56.742 56.048 -0.380 0.000 1.363 294 H CB -0.004 29.545 29.762 -0.354 0.000 1.410 294 H HN 0.584 nan 8.280 nan 0.000 0.528 295 S N 1.219 116.665 115.700 -0.423 0.000 2.371 295 S HA -0.217 4.251 4.470 -0.005 0.000 0.224 295 S C 2.107 176.586 174.600 -0.200 0.000 1.029 295 S CA 0.997 58.962 58.200 -0.392 0.000 0.978 295 S CB -0.252 62.575 63.200 -0.622 0.000 0.833 295 S HN 0.434 nan 8.310 nan 0.000 0.466 296 R N 1.061 121.412 120.500 -0.249 0.000 2.119 296 R HA -0.156 4.182 4.340 -0.005 0.000 0.246 296 R C 2.319 178.563 176.300 -0.092 0.000 1.146 296 R CA 1.762 57.727 56.100 -0.224 0.000 0.962 296 R CB -0.730 29.188 30.300 -0.637 0.000 0.863 296 R HN 0.479 nan 8.270 nan 0.000 0.442 297 L N 1.576 122.743 121.223 -0.094 0.000 1.948 297 L HA -0.079 4.258 4.340 -0.005 0.000 0.212 297 L C 1.847 178.652 176.870 -0.108 0.000 1.074 297 L CA 1.823 56.594 54.840 -0.115 0.000 0.753 297 L CB -0.465 41.341 42.059 -0.421 0.000 0.888 297 L HN 0.426 nan 8.230 nan 0.000 0.432 298 L N -2.614 118.531 121.223 -0.130 0.000 2.715 298 L HA 0.235 4.573 4.340 -0.005 0.000 0.238 298 L C 1.180 178.039 176.870 -0.018 0.000 1.212 298 L CA 0.269 55.087 54.840 -0.037 0.000 1.017 298 L CB -0.629 41.426 42.059 -0.007 0.000 1.269 298 L HN 0.337 nan 8.230 nan 0.000 0.452 299 E N 1.250 121.439 120.200 -0.018 0.000 2.385 299 E HA -0.012 4.335 4.350 -0.005 0.000 0.194 299 E C 1.663 178.285 176.600 0.036 0.000 1.013 299 E CA 0.406 56.814 56.400 0.013 0.000 0.866 299 E CB 0.284 29.998 29.700 0.022 0.000 0.832 299 E HN 0.646 nan 8.360 nan 0.000 0.500 300 R N 0.513 121.037 120.500 0.041 0.000 2.275 300 R HA 0.138 4.475 4.340 -0.005 0.000 0.199 300 R C 0.837 177.158 176.300 0.036 0.000 0.989 300 R CA 0.292 56.431 56.100 0.064 0.000 1.016 300 R CB 0.216 30.566 30.300 0.083 0.000 0.918 300 R HN -0.096 nan 8.270 nan 0.000 0.473 301 A N 1.138 123.976 122.820 0.030 0.000 2.409 301 A HA 0.639 4.956 4.320 -0.005 0.000 0.262 301 A C -0.159 177.423 177.584 -0.003 0.000 1.113 301 A CA -0.008 52.033 52.037 0.006 0.000 0.790 301 A CB 0.494 19.505 19.000 0.018 0.000 1.046 301 A HN 0.296 nan 8.150 nan 0.000 0.496 302 A N 2.091 124.896 122.820 -0.025 0.000 2.581 302 A HA 0.782 5.099 4.320 -0.005 0.000 0.290 302 A C -0.970 176.599 177.584 -0.024 0.000 1.119 302 A CA -0.704 51.325 52.037 -0.012 0.000 0.670 302 A CB 1.118 20.124 19.000 0.010 0.000 1.280 302 A HN 0.907 nan 8.150 nan 0.000 0.425 303 K N 1.111 121.509 120.400 -0.004 0.000 2.507 303 K HA 0.645 4.962 4.320 -0.005 0.000 0.253 303 K C -1.531 175.093 176.600 0.040 0.000 0.969 303 K CA -0.245 56.043 56.287 0.001 0.000 0.908 303 K CB 0.198 32.691 32.500 -0.011 0.000 1.127 303 K HN 0.594 nan 8.250 nan 0.000 0.437 304 L N 3.115 124.369 121.223 0.053 0.000 2.395 304 L HA 0.304 4.641 4.340 -0.005 0.000 0.269 304 L C 0.597 177.517 176.870 0.084 0.000 1.133 304 L CA -0.630 54.255 54.840 0.076 0.000 0.812 304 L CB 1.238 43.349 42.059 0.087 0.000 1.125 304 L HN 0.887 nan 8.230 nan 0.000 0.452 305 S N 0.271 116.018 115.700 0.078 0.000 2.576 305 S HA -0.022 4.445 4.470 -0.005 0.000 0.272 305 S C 0.656 175.296 174.600 0.067 0.000 1.352 305 S CA -0.616 57.625 58.200 0.068 0.000 1.021 305 S CB 0.774 64.007 63.200 0.054 0.000 0.887 305 S HN 0.600 nan 8.310 nan 0.000 0.542 306 D N 0.888 121.323 120.400 0.058 0.000 2.149 306 D HA -0.121 4.516 4.640 -0.005 0.000 0.198 306 D C 1.788 178.112 176.300 0.040 0.000 0.990 306 D CA 1.120 55.151 54.000 0.050 0.000 0.839 306 D CB -0.336 40.486 40.800 0.036 0.000 0.948 306 D HN 0.723 nan 8.370 nan 0.000 0.460 307 E N 0.790 121.011 120.200 0.035 0.000 2.097 307 E HA -0.175 4.172 4.350 -0.005 0.000 0.196 307 E C 1.277 177.898 176.600 0.036 0.000 1.000 307 E CA 0.981 57.399 56.400 0.029 0.000 0.804 307 E CB 0.165 29.881 29.700 0.026 0.000 0.740 307 E HN 0.156 nan 8.360 nan 0.000 0.454 308 K N -1.028 119.403 120.400 0.052 0.000 2.458 308 K HA 0.124 4.442 4.320 -0.005 0.000 0.194 308 K C 1.210 177.856 176.600 0.077 0.000 1.024 308 K CA 0.689 57.018 56.287 0.070 0.000 1.108 308 K CB 0.706 33.265 32.500 0.098 0.000 0.846 308 K HN 0.276 nan 8.250 nan 0.000 0.518 309 G N -0.076 108.758 108.800 0.056 0.000 2.231 309 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.206 309 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.206 309 G C 0.768 175.692 174.900 0.041 0.000 0.996 309 G CA 0.142 45.267 45.100 0.041 0.000 0.645 309 G HN 0.435 nan 8.290 nan 0.000 0.498 310 G N -0.247 108.595 108.800 0.070 0.000 2.175 310 G HA2 0.145 4.102 3.960 -0.005 0.000 0.265 310 G HA3 0.145 4.102 3.960 -0.005 0.000 0.265 310 G C 1.508 176.493 174.900 0.141 0.000 0.979 310 G CA 1.179 46.342 45.100 0.105 0.000 0.663 310 G HN 2.118 nan 8.290 nan 0.000 0.533 311 G N -0.294 108.549 108.800 0.072 0.000 2.664 311 G HA2 0.588 4.545 3.960 -0.005 0.000 0.242 311 G HA3 0.588 4.545 3.960 -0.005 0.000 0.242 311 G C 0.396 175.395 174.900 0.165 0.000 1.225 311 G CA 1.176 46.315 45.100 0.065 0.000 0.849 311 G HN 1.815 nan 8.290 nan 0.000 0.581 312 S N -0.712 115.164 115.700 0.294 0.000 2.595 312 S HA 0.663 5.130 4.470 -0.005 0.000 0.281 312 S C -1.303 173.320 174.600 0.039 0.000 1.117 312 S CA -0.883 57.370 58.200 0.088 0.000 0.873 312 S CB 2.070 65.216 63.200 -0.091 0.000 1.108 312 S HN 1.132 nan 8.310 nan 0.000 0.477 313 L N 1.917 123.119 121.223 -0.036 0.000 2.404 313 L HA 0.688 5.025 4.340 -0.005 0.000 0.272 313 L C -0.752 176.087 176.870 -0.052 0.000 0.980 313 L CA 0.179 54.997 54.840 -0.036 0.000 0.836 313 L CB 1.768 43.797 42.059 -0.050 0.000 1.238 313 L HN 0.917 nan 8.230 nan 0.000 0.408 314 T N 3.874 118.390 114.554 -0.064 0.000 2.867 314 T HA 0.874 5.221 4.350 -0.005 0.000 0.282 314 T C -0.318 174.329 174.700 -0.088 0.000 1.000 314 T CA -0.253 61.803 62.100 -0.074 0.000 1.042 314 T CB 1.532 70.349 68.868 -0.085 0.000 0.973 314 T HN 0.828 nan 8.240 nan 0.000 0.465 315 A N 2.879 125.654 122.820 -0.076 0.000 2.356 315 A HA 0.735 5.053 4.320 -0.005 0.000 0.310 315 A C -0.715 176.823 177.584 -0.077 0.000 1.075 315 A CA -0.781 51.188 52.037 -0.115 0.000 0.746 315 A CB 0.860 19.848 19.000 -0.020 0.000 1.221 315 A HN 0.848 nan 8.150 nan 0.000 0.443 316 L N 3.666 124.817 121.223 -0.120 0.000 2.371 316 L HA 0.318 4.655 4.340 -0.005 0.000 0.262 316 L C -2.501 174.376 176.870 0.012 0.000 1.054 316 L CA -1.820 53.020 54.840 -0.001 0.000 0.924 316 L CB 1.175 43.276 42.059 0.070 0.000 1.295 316 L HN 0.414 nan 8.230 nan 0.000 0.441 317 P HA 0.117 nan 4.420 nan 0.000 0.271 317 P C -0.826 176.664 177.300 0.317 0.000 1.218 317 P CA 0.056 63.231 63.100 0.127 0.000 0.780 317 P CB 0.484 32.206 31.700 0.036 0.000 0.901 318 F N 1.884 121.805 119.950 -0.049 0.000 2.469 318 F HA 0.414 4.938 4.527 -0.004 0.000 0.332 318 F C 0.341 176.083 175.800 -0.095 0.000 1.103 318 F CA -1.297 56.664 58.000 -0.066 0.000 0.979 318 F CB 0.743 39.723 39.000 -0.033 0.000 1.137 318 F HN 0.075 nan 8.300 nan 0.000 0.463 319 I N 1.829 122.443 120.570 0.073 0.000 2.441 319 I HA 0.240 4.407 4.170 -0.005 0.000 0.295 319 I C -0.152 175.975 176.117 0.016 0.000 0.994 319 I CA -0.969 60.335 61.300 0.007 0.000 1.144 319 I CB 1.714 39.686 38.000 -0.047 0.000 1.314 319 I HN 0.592 nan 8.210 nan 0.000 0.445 320 E N 4.258 124.480 120.200 0.037 0.000 2.092 320 E HA 0.333 4.680 4.350 -0.005 0.000 0.271 320 E C -0.343 176.283 176.600 0.043 0.000 0.919 320 E CA -0.467 55.953 56.400 0.033 0.000 0.760 320 E CB 0.895 30.628 29.700 0.054 0.000 1.106 320 E HN 0.716 nan 8.360 nan 0.000 0.408 321 T N 1.950 116.527 114.554 0.038 0.000 2.849 321 T HA 0.253 4.600 4.350 -0.005 0.000 0.284 321 T C 0.021 174.757 174.700 0.060 0.000 1.004 321 T CA -0.892 61.244 62.100 0.059 0.000 1.021 321 T CB 1.262 70.174 68.868 0.072 0.000 1.013 321 T HN 0.316 nan 8.240 nan 0.000 0.527 322 Q N 0.588 120.430 119.800 0.070 0.000 2.322 322 Q HA 0.551 4.888 4.340 -0.005 0.000 0.265 322 Q C 0.551 176.588 176.000 0.062 0.000 0.985 322 Q CA -0.175 55.667 55.803 0.065 0.000 0.849 322 Q CB 1.360 30.140 28.738 0.070 0.000 1.274 322 Q HN 1.281 nan 8.270 nan 0.000 0.449 323 A N 2.094 124.947 122.820 0.057 0.000 2.832 323 A HA -0.170 4.147 4.320 -0.005 0.000 0.280 323 A C 1.156 178.773 177.584 0.055 0.000 1.464 323 A CA 1.456 53.526 52.037 0.053 0.000 0.804 323 A CB -2.181 16.847 19.000 0.047 0.000 1.020 323 A HN 1.651 nan 8.150 nan 0.000 0.563 324 G N -1.139 107.698 108.800 0.061 0.000 2.187 324 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.261 324 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.261 324 G C -0.004 174.937 174.900 0.068 0.000 1.000 324 G CA 1.078 46.217 45.100 0.066 0.000 0.718 324 G HN 1.597 nan 8.290 nan 0.000 0.519 325 D N 0.375 120.818 120.400 0.071 0.000 2.398 325 D HA 0.358 4.995 4.640 -0.005 0.000 0.250 325 D C 1.486 177.843 176.300 0.095 0.000 1.287 325 D CA 0.023 54.068 54.000 0.075 0.000 0.992 325 D CB 0.573 41.417 40.800 0.074 0.000 1.071 325 D HN 0.093 nan 8.370 nan 0.000 0.514 326 V N 2.477 122.454 119.914 0.105 0.000 3.541 326 V HA -0.070 4.047 4.120 -0.005 0.000 0.267 326 V C 2.039 178.210 176.094 0.128 0.000 1.213 326 V CA 1.128 63.518 62.300 0.150 0.000 1.149 326 V CB -0.282 31.674 31.823 0.223 0.000 0.822 326 V HN 0.582 nan 8.190 nan 0.000 0.462 327 S N 0.190 115.950 115.700 0.101 0.000 2.575 327 S HA 0.383 4.850 4.470 -0.005 0.000 0.215 327 S C 1.074 175.742 174.600 0.114 0.000 0.966 327 S CA 0.293 58.550 58.200 0.096 0.000 0.911 327 S CB -0.037 63.206 63.200 0.072 0.000 0.780 327 S HN 0.488 nan 8.310 nan 0.000 0.514 328 A N 1.270 124.163 122.820 0.122 0.000 2.429 328 A HA 0.389 4.706 4.320 -0.005 0.000 0.242 328 A C 0.881 178.584 177.584 0.198 0.000 1.088 328 A CA -0.193 51.938 52.037 0.157 0.000 0.784 328 A CB -0.353 18.736 19.000 0.150 0.000 1.038 328 A HN 0.371 nan 8.150 nan 0.000 0.501 329 Y N 1.156 121.508 120.300 0.086 0.000 2.006 329 Y HA -0.261 4.286 4.550 -0.005 0.000 0.266 329 Y C 1.999 177.933 175.900 0.056 0.000 1.133 329 Y CA 2.453 60.601 58.100 0.080 0.000 1.098 329 Y CB -0.358 38.170 38.460 0.113 0.000 0.969 329 Y HN 0.498 nan 8.280 nan 0.000 0.482 330 I N 0.558 121.080 120.570 -0.081 0.000 2.151 330 I HA -0.242 3.926 4.170 -0.005 0.000 0.243 330 I C -0.390 175.673 176.117 -0.090 0.000 1.080 330 I CA 1.682 62.853 61.300 -0.214 0.000 1.339 330 I CB -2.912 34.972 38.000 -0.194 0.000 1.039 330 I HN 0.234 nan 8.210 nan 0.000 0.409 331 P HA -0.140 nan 4.420 nan 0.000 0.215 331 P C 1.910 179.222 177.300 0.020 0.000 1.157 331 P CA 2.481 65.585 63.100 0.007 0.000 0.868 331 P CB -0.281 31.454 31.700 0.058 0.000 0.788 332 T N -3.793 110.788 114.554 0.046 0.000 2.833 332 T HA -0.151 4.196 4.350 -0.005 0.000 0.269 332 T C 1.629 176.360 174.700 0.051 0.000 1.054 332 T CA 1.498 63.635 62.100 0.062 0.000 1.135 332 T CB -1.390 67.529 68.868 0.085 0.000 0.869 332 T HN 0.148 nan 8.240 nan 0.000 0.466 333 N N 0.924 119.630 118.700 0.010 0.000 2.006 333 N HA -0.086 4.651 4.740 -0.005 0.000 0.196 333 N C 1.887 177.491 175.510 0.157 0.000 1.057 333 N CA 1.503 54.625 53.050 0.119 0.000 0.853 333 N CB -0.403 38.118 38.487 0.055 0.000 1.051 333 N HN 0.162 nan 8.380 nan 0.000 0.423 334 V N 1.627 121.558 119.914 0.027 0.000 2.546 334 V HA -0.211 3.906 4.120 -0.005 0.000 0.254 334 V C 2.068 178.153 176.094 -0.014 0.000 1.076 334 V CA 1.364 63.634 62.300 -0.050 0.000 1.087 334 V CB -0.515 31.209 31.823 -0.165 0.000 0.674 334 V HN 0.310 nan 8.190 nan 0.000 0.470 335 I N 0.844 121.422 120.570 0.013 0.000 2.315 335 I HA -0.186 3.981 4.170 -0.005 0.000 0.248 335 I C 2.428 178.580 176.117 0.057 0.000 1.117 335 I CA 1.763 63.075 61.300 0.020 0.000 1.404 335 I CB -0.231 37.798 38.000 0.048 0.000 1.071 335 I HN 0.469 nan 8.210 nan 0.000 0.419 336 S N -0.098 115.665 115.700 0.104 0.000 2.607 336 S HA 0.115 4.582 4.470 -0.005 0.000 0.224 336 S C 1.545 176.248 174.600 0.173 0.000 0.969 336 S CA 0.252 58.532 58.200 0.133 0.000 0.927 336 S CB -0.405 62.879 63.200 0.140 0.000 0.772 336 S HN 0.414 nan 8.310 nan 0.000 0.533 337 I N 1.564 122.209 120.570 0.125 0.000 2.899 337 I HA 0.035 4.202 4.170 -0.005 0.000 0.257 337 I C 1.799 177.931 176.117 0.026 0.000 1.115 337 I CA 0.671 62.012 61.300 0.068 0.000 1.451 337 I CB -0.889 37.083 38.000 -0.046 0.000 1.251 337 I HN 0.362 nan 8.210 nan 0.000 0.456 338 T N -0.965 113.589 114.554 0.000 0.000 2.652 338 T HA 0.006 4.353 4.350 -0.005 0.000 0.345 338 T C 0.264 174.968 174.700 0.007 0.000 1.051 338 T CA -0.038 62.057 62.100 -0.008 0.000 1.021 338 T CB 0.342 69.192 68.868 -0.030 0.000 1.141 338 T HN 0.094 nan 8.240 nan 0.000 0.518 339 D N 0.352 120.752 120.400 -0.001 0.000 2.772 339 D HA 0.459 5.096 4.640 -0.005 0.000 0.272 339 D C 0.701 177.003 176.300 0.003 0.000 1.314 339 D CA 0.122 54.127 54.000 0.007 0.000 0.835 339 D CB 0.010 40.813 40.800 0.005 0.000 1.080 339 D HN 1.024 nan 8.370 nan 0.000 0.482 340 G N 1.460 110.257 108.800 -0.004 0.000 2.334 340 G HA2 0.199 4.157 3.960 -0.005 0.000 0.566 340 G HA3 0.199 4.157 3.960 -0.005 0.000 0.566 340 G C -1.795 173.068 174.900 -0.063 0.000 1.413 340 G CA -1.005 44.089 45.100 -0.009 0.000 0.993 340 G HN 0.064 nan 8.290 nan 0.000 0.642 341 Q N -0.215 119.524 119.800 -0.101 0.000 2.340 341 Q HA 0.621 4.958 4.340 -0.005 0.000 0.276 341 Q C -1.259 174.581 176.000 -0.266 0.000 1.048 341 Q CA -0.937 54.705 55.803 -0.268 0.000 0.832 341 Q CB 2.007 30.427 28.738 -0.530 0.000 1.373 341 Q HN 0.798 nan 8.270 nan 0.000 0.409 342 I N 2.578 122.997 120.570 -0.252 0.000 2.301 342 I HA 0.296 4.463 4.170 -0.005 0.000 0.292 342 I C -0.562 175.408 176.117 -0.246 0.000 1.046 342 I CA -0.475 60.731 61.300 -0.156 0.000 1.282 342 I CB 0.225 38.168 38.000 -0.094 0.000 1.409 342 I HN 0.408 nan 8.210 nan 0.000 0.484 343 F N 6.619 126.552 119.950 -0.028 0.000 2.410 343 F HA 0.330 4.855 4.527 -0.004 0.000 0.348 343 F C -0.078 175.699 175.800 -0.037 0.000 1.106 343 F CA -0.596 57.385 58.000 -0.031 0.000 1.163 343 F CB 0.880 39.873 39.000 -0.012 0.000 1.129 343 F HN 0.209 nan 8.300 nan 0.000 0.516 344 L N 4.205 125.499 121.223 0.118 0.000 2.283 344 L HA 0.281 4.618 4.340 -0.005 0.000 0.281 344 L C 0.004 176.914 176.870 0.066 0.000 1.033 344 L CA -0.765 54.103 54.840 0.046 0.000 0.848 344 L CB 0.503 42.526 42.059 -0.059 0.000 1.226 344 L HN 0.436 nan 8.230 nan 0.000 0.429 345 E N 1.103 121.351 120.200 0.081 0.000 2.366 345 E HA -0.011 4.336 4.350 -0.005 0.000 0.266 345 E C 0.981 177.628 176.600 0.079 0.000 1.015 345 E CA 0.150 56.595 56.400 0.075 0.000 0.906 345 E CB 1.311 31.051 29.700 0.068 0.000 0.979 345 E HN 0.540 nan 8.360 nan 0.000 0.443 346 S N 3.430 119.179 115.700 0.083 0.000 2.368 346 S HA -0.165 4.302 4.470 -0.005 0.000 0.224 346 S C 1.058 175.773 174.600 0.192 0.000 1.029 346 S CA 1.349 59.621 58.200 0.121 0.000 0.988 346 S CB 0.149 63.433 63.200 0.141 0.000 0.838 346 S HN 0.392 nan 8.310 nan 0.000 0.462 347 D N 1.149 121.641 120.400 0.152 0.000 2.116 347 D HA -0.101 4.536 4.640 -0.005 0.000 0.193 347 D C 1.879 178.262 176.300 0.138 0.000 0.998 347 D CA 1.054 55.143 54.000 0.149 0.000 0.836 347 D CB -0.493 40.364 40.800 0.095 0.000 0.951 347 D HN 0.283 nan 8.370 nan 0.000 0.449 348 L N -0.357 120.928 121.223 0.104 0.000 2.012 348 L HA -0.110 4.227 4.340 -0.005 0.000 0.210 348 L C 2.209 179.106 176.870 0.044 0.000 1.073 348 L CA 1.198 56.080 54.840 0.071 0.000 0.748 348 L CB -1.016 41.082 42.059 0.066 0.000 0.891 348 L HN 0.052 nan 8.230 nan 0.000 0.431 349 F N -1.398 118.487 119.950 -0.109 0.000 2.269 349 F HA -0.240 4.284 4.527 -0.005 0.000 0.301 349 F C 1.737 177.335 175.800 -0.337 0.000 1.082 349 F CA 1.296 59.139 58.000 -0.263 0.000 1.360 349 F CB -0.105 38.644 39.000 -0.417 0.000 1.041 349 F HN 0.088 nan 8.300 nan 0.000 0.512 350 Y N -1.450 118.937 120.300 0.144 0.000 2.493 350 Y HA 0.159 4.706 4.550 -0.005 0.000 0.275 350 Y C 1.613 177.514 175.900 0.002 0.000 1.183 350 Y CA -0.099 58.043 58.100 0.070 0.000 1.258 350 Y CB 0.089 38.624 38.460 0.125 0.000 1.108 350 Y HN -0.135 nan 8.280 nan 0.000 0.521 351 S N -0.622 115.117 115.700 0.064 0.000 2.582 351 S HA 0.204 4.671 4.470 -0.005 0.000 0.234 351 S C 1.747 176.317 174.600 -0.050 0.000 0.961 351 S CA 0.517 58.732 58.200 0.025 0.000 0.953 351 S CB 0.183 63.404 63.200 0.035 0.000 0.800 351 S HN 0.727 nan 8.310 nan 0.000 0.471 352 G N 1.404 110.116 108.800 -0.147 0.000 2.228 352 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.270 352 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.270 352 G C 0.300 175.069 174.900 -0.219 0.000 0.976 352 G CA 0.410 45.374 45.100 -0.227 0.000 0.636 352 G HN 0.482 nan 8.290 nan 0.000 0.542 353 V N 1.471 121.296 119.914 -0.149 0.000 2.493 353 V HA 0.380 4.497 4.120 -0.005 0.000 0.292 353 V C 0.920 176.937 176.094 -0.129 0.000 1.016 353 V CA 0.680 62.922 62.300 -0.097 0.000 1.097 353 V CB 0.521 32.326 31.823 -0.030 0.000 0.947 353 V HN 0.471 nan 8.190 nan 0.000 0.479 354 R N 4.895 125.334 120.500 -0.101 0.000 2.564 354 R HA 0.421 4.759 4.340 -0.005 0.000 0.284 354 R C -2.959 173.316 176.300 -0.042 0.000 1.031 354 R CA -1.868 54.183 56.100 -0.081 0.000 0.904 354 R CB 2.458 32.673 30.300 -0.141 0.000 1.199 354 R HN 0.374 nan 8.270 nan 0.000 0.443 355 P HA 0.057 nan 4.420 nan 0.000 0.272 355 P C -0.308 177.012 177.300 0.033 0.000 1.223 355 P CA -0.216 62.890 63.100 0.011 0.000 0.784 355 P CB 0.728 32.429 31.700 0.002 0.000 0.923 356 A N 2.593 125.468 122.820 0.092 0.000 2.810 356 A HA 0.176 4.494 4.320 -0.005 0.000 0.247 356 A C 0.317 177.942 177.584 0.067 0.000 1.576 356 A CA -0.080 52.016 52.037 0.098 0.000 1.294 356 A CB -1.299 17.825 19.000 0.205 0.000 0.976 356 A HN 0.370 nan 8.150 nan 0.000 0.631 357 V N 1.320 121.264 119.914 0.049 0.000 2.614 357 V HA 0.051 4.168 4.120 -0.005 0.000 0.291 357 V C 0.603 176.739 176.094 0.069 0.000 1.049 357 V CA -0.404 61.928 62.300 0.053 0.000 1.038 357 V CB 1.026 32.872 31.823 0.038 0.000 0.980 357 V HN 0.665 nan 8.190 nan 0.000 0.481 358 N N 4.234 122.991 118.700 0.096 0.000 2.949 358 N HA 0.151 4.888 4.740 -0.005 0.000 0.243 358 N C 0.691 176.257 175.510 0.092 0.000 1.113 358 N CA -0.100 53.001 53.050 0.084 0.000 0.980 358 N CB 1.135 39.665 38.487 0.072 0.000 1.256 358 N HN 0.397 nan 8.380 nan 0.000 0.508 359 V N 2.195 122.153 119.914 0.074 0.000 2.568 359 V HA -0.185 3.932 4.120 -0.005 0.000 0.253 359 V C 2.317 178.451 176.094 0.066 0.000 1.072 359 V CA 2.180 64.523 62.300 0.071 0.000 1.084 359 V CB -0.935 30.922 31.823 0.057 0.000 0.676 359 V HN 0.672 nan 8.190 nan 0.000 0.469 360 G N 1.133 109.963 108.800 0.050 0.000 2.545 360 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.217 360 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.217 360 G C 1.420 176.333 174.900 0.021 0.000 1.218 360 G CA 1.362 46.480 45.100 0.030 0.000 0.787 360 G HN 0.694 nan 8.290 nan 0.000 0.571 361 I N -1.568 118.993 120.570 -0.014 0.000 3.684 361 I HA 0.379 4.546 4.170 -0.005 0.000 0.304 361 I C 0.714 176.922 176.117 0.152 0.000 1.278 361 I CA -0.169 61.090 61.300 -0.070 0.000 1.272 361 I CB 0.261 38.040 38.000 -0.369 0.000 1.029 361 I HN -0.035 nan 8.210 nan 0.000 0.458 362 S N 1.515 117.360 115.700 0.241 0.000 2.525 362 S HA 0.656 5.123 4.470 -0.005 0.000 0.278 362 S C -0.197 174.508 174.600 0.174 0.000 1.234 362 S CA -0.446 57.953 58.200 0.331 0.000 1.058 362 S CB 1.366 64.702 63.200 0.226 0.000 0.983 362 S HN 0.333 nan 8.310 nan 0.000 0.495 363 V N 1.298 121.294 119.914 0.137 0.000 3.188 363 V HA 0.826 4.943 4.120 -0.005 0.000 0.305 363 V C -0.586 175.532 176.094 0.040 0.000 1.232 363 V CA -0.922 61.426 62.300 0.080 0.000 1.043 363 V CB 1.696 33.571 31.823 0.087 0.000 1.068 363 V HN 0.670 nan 8.190 nan 0.000 0.439 364 S N 0.227 115.946 115.700 0.032 0.000 2.669 364 S HA 0.502 4.970 4.470 -0.005 0.000 0.315 364 S C 0.648 175.261 174.600 0.022 0.000 1.106 364 S CA -0.661 57.550 58.200 0.017 0.000 1.107 364 S CB 1.231 64.437 63.200 0.010 0.000 0.990 364 S HN 0.795 nan 8.310 nan 0.000 0.471 365 R N 2.836 123.349 120.500 0.021 0.000 2.148 365 R HA -0.013 4.324 4.340 -0.005 0.000 0.227 365 R C 1.746 178.058 176.300 0.021 0.000 1.103 365 R CA 1.174 57.289 56.100 0.025 0.000 0.983 365 R CB -0.234 30.082 30.300 0.027 0.000 0.874 365 R HN 0.560 nan 8.270 nan 0.000 0.451 366 V N 0.163 120.085 119.914 0.014 0.000 2.427 366 V HA -0.041 4.076 4.120 -0.005 0.000 0.248 366 V C 1.433 177.536 176.094 0.014 0.000 1.051 366 V CA 1.521 63.828 62.300 0.012 0.000 1.048 366 V CB -0.778 31.046 31.823 0.001 0.000 0.666 366 V HN 0.724 nan 8.190 nan 0.000 0.456 367 G N -0.212 108.596 108.800 0.013 0.000 2.598 367 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.244 367 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.244 367 G C 0.746 175.654 174.900 0.014 0.000 1.302 367 G CA -0.100 45.010 45.100 0.016 0.000 0.903 367 G HN 0.927 nan 8.290 nan 0.000 0.575 368 G N 0.024 108.834 108.800 0.017 0.000 2.708 368 G HA2 0.393 4.351 3.960 -0.005 0.000 0.210 368 G HA3 0.393 4.351 3.960 -0.005 0.000 0.210 368 G C 1.829 176.739 174.900 0.018 0.000 1.141 368 G CA 2.060 47.169 45.100 0.016 0.000 0.788 368 G HN 1.867 nan 8.290 nan 0.000 0.531 369 A N 0.452 123.285 122.820 0.021 0.000 1.978 369 A HA 0.370 4.687 4.320 -0.005 0.000 0.220 369 A C 1.926 179.529 177.584 0.031 0.000 1.170 369 A CA 1.551 53.607 52.037 0.032 0.000 0.636 369 A CB -0.140 18.882 19.000 0.036 0.000 0.810 369 A HN 0.854 nan 8.150 nan 0.000 0.448 370 A N -0.502 122.323 122.820 0.007 0.000 3.079 370 A HA 0.601 4.918 4.320 -0.005 0.000 0.315 370 A C -0.108 177.466 177.584 -0.016 0.000 1.334 370 A CA -0.212 51.815 52.037 -0.018 0.000 1.048 370 A CB -0.239 18.736 19.000 -0.042 0.000 1.156 370 A HN 0.465 nan 8.150 nan 0.000 0.523 371 Q N 1.747 121.544 119.800 -0.005 0.000 2.520 371 Q HA 0.314 4.651 4.340 -0.005 0.000 0.237 371 Q C -0.703 175.297 176.000 -0.000 0.000 0.875 371 Q CA -0.566 55.234 55.803 -0.004 0.000 1.028 371 Q CB 1.113 29.853 28.738 0.003 0.000 1.534 371 Q HN 0.853 nan 8.270 nan 0.000 0.471 372 I N 0.727 121.293 120.570 -0.008 0.000 2.948 372 I HA -0.033 4.134 4.170 -0.005 0.000 0.290 372 I C 0.590 176.705 176.117 -0.003 0.000 1.226 372 I CA -0.010 61.284 61.300 -0.010 0.000 1.413 372 I CB 0.777 38.764 38.000 -0.023 0.000 1.352 372 I HN 0.727 nan 8.210 nan 0.000 0.597 373 K N 4.395 124.792 120.400 -0.005 0.000 2.044 373 K HA -0.211 4.107 4.320 -0.005 0.000 0.210 373 K C 2.143 178.748 176.600 0.008 0.000 1.049 373 K CA 2.017 58.305 56.287 0.003 0.000 0.927 373 K CB -0.615 31.885 32.500 -0.001 0.000 0.713 373 K HN 0.834 nan 8.250 nan 0.000 0.443 374 A N 1.445 124.263 122.820 -0.003 0.000 1.873 374 A HA -0.258 4.059 4.320 -0.005 0.000 0.218 374 A C 2.256 179.852 177.584 0.019 0.000 1.193 374 A CA 2.183 54.221 52.037 0.002 0.000 0.629 374 A CB -0.571 18.418 19.000 -0.018 0.000 0.826 374 A HN 0.350 nan 8.150 nan 0.000 0.447 375 M N -0.203 119.405 119.600 0.013 0.000 2.099 375 M HA -0.064 4.414 4.480 -0.005 0.000 0.262 375 M C 1.978 178.296 176.300 0.030 0.000 1.067 375 M CA 2.379 57.693 55.300 0.023 0.000 1.124 375 M CB -0.443 32.164 32.600 0.011 0.000 1.353 375 M HN 0.400 nan 8.290 nan 0.000 0.410 376 K N -0.142 120.272 120.400 0.023 0.000 2.173 376 K HA -0.285 4.032 4.320 -0.005 0.000 0.207 376 K C 2.041 178.662 176.600 0.036 0.000 1.046 376 K CA 1.948 58.251 56.287 0.026 0.000 0.929 376 K CB -0.137 32.375 32.500 0.020 0.000 0.720 376 K HN 0.484 nan 8.250 nan 0.000 0.453 377 K N 0.314 120.740 120.400 0.043 0.000 1.991 377 K HA -0.094 4.224 4.320 -0.005 0.000 0.208 377 K C 1.954 178.601 176.600 0.078 0.000 1.038 377 K CA 1.357 57.679 56.287 0.059 0.000 0.943 377 K CB -0.164 32.375 32.500 0.066 0.000 0.736 377 K HN 0.082 nan 8.250 nan 0.000 0.440 378 V N -0.585 119.390 119.914 0.102 0.000 2.546 378 V HA -0.163 3.954 4.120 -0.005 0.000 0.254 378 V C 2.114 178.257 176.094 0.081 0.000 1.076 378 V CA 1.868 64.246 62.300 0.130 0.000 1.087 378 V CB -1.171 30.758 31.823 0.177 0.000 0.674 378 V HN 0.412 nan 8.190 nan 0.000 0.470 379 A N 1.229 124.086 122.820 0.060 0.000 1.898 379 A HA 0.199 4.517 4.320 -0.005 0.000 0.214 379 A C 2.466 180.074 177.584 0.039 0.000 1.183 379 A CA 1.488 53.551 52.037 0.044 0.000 0.622 379 A CB -1.502 17.520 19.000 0.036 0.000 0.824 379 A HN 0.718 nan 8.150 nan 0.000 0.444 380 G N -0.503 108.322 108.800 0.041 0.000 2.606 380 G HA2 -0.401 3.556 3.960 -0.005 0.000 0.221 380 G HA3 -0.401 3.556 3.960 -0.005 0.000 0.221 380 G C 1.783 176.703 174.900 0.032 0.000 1.152 380 G CA 2.282 47.403 45.100 0.036 0.000 0.765 380 G HN 0.599 nan 8.290 nan 0.000 0.595 381 T N -0.220 114.354 114.554 0.034 0.000 2.777 381 T HA -0.054 4.293 4.350 -0.005 0.000 0.266 381 T C 2.410 177.123 174.700 0.022 0.000 1.040 381 T CA 1.487 63.602 62.100 0.025 0.000 1.141 381 T CB -0.237 68.644 68.868 0.022 0.000 0.868 381 T HN 0.103 nan 8.240 nan 0.000 0.444 382 L N 1.063 122.300 121.223 0.024 0.000 2.127 382 L HA 0.049 4.386 4.340 -0.005 0.000 0.211 382 L C 2.766 179.650 176.870 0.024 0.000 1.089 382 L CA 1.497 56.349 54.840 0.019 0.000 0.757 382 L CB -0.564 41.508 42.059 0.022 0.000 0.899 382 L HN 0.133 nan 8.230 nan 0.000 0.434 383 R N -0.331 120.186 120.500 0.028 0.000 2.094 383 R HA -0.171 4.166 4.340 -0.005 0.000 0.239 383 R C 2.204 178.524 176.300 0.033 0.000 1.137 383 R CA 2.117 58.236 56.100 0.031 0.000 0.943 383 R CB -1.022 29.297 30.300 0.031 0.000 0.850 383 R HN 0.421 nan 8.270 nan 0.000 0.433 384 L N 0.574 121.814 121.223 0.029 0.000 2.012 384 L HA -0.232 4.105 4.340 -0.005 0.000 0.210 384 L C 2.133 179.023 176.870 0.033 0.000 1.073 384 L CA 1.443 56.300 54.840 0.028 0.000 0.748 384 L CB -0.797 41.275 42.059 0.022 0.000 0.891 384 L HN 0.130 nan 8.230 nan 0.000 0.431 385 D N 0.928 121.344 120.400 0.026 0.000 2.177 385 D HA -0.230 4.407 4.640 -0.005 0.000 0.189 385 D C 2.036 178.367 176.300 0.053 0.000 1.002 385 D CA 2.109 56.123 54.000 0.023 0.000 0.845 385 D CB -0.391 40.409 40.800 0.001 0.000 0.960 385 D HN 0.461 nan 8.370 nan 0.000 0.447 386 L N -2.517 118.740 121.223 0.057 0.000 2.592 386 L HA 0.477 4.815 4.340 -0.005 0.000 0.227 386 L C 2.009 178.964 176.870 0.141 0.000 1.127 386 L CA 0.318 55.233 54.840 0.125 0.000 0.884 386 L CB -0.095 42.014 42.059 0.083 0.000 1.065 386 L HN -0.152 nan 8.230 nan 0.000 0.457 387 A N 0.747 123.620 122.820 0.087 0.000 1.898 387 A HA -0.136 4.181 4.320 -0.005 0.000 0.216 387 A C 2.373 179.997 177.584 0.066 0.000 1.181 387 A CA 1.354 53.431 52.037 0.067 0.000 0.620 387 A CB -0.322 18.704 19.000 0.045 0.000 0.819 387 A HN 0.557 nan 8.150 nan 0.000 0.442 388 Q N -1.464 118.378 119.800 0.071 0.000 2.119 388 Q HA -0.184 4.153 4.340 -0.005 0.000 0.201 388 Q C 1.880 177.929 176.000 0.080 0.000 0.972 388 Q CA 1.650 57.486 55.803 0.056 0.000 0.847 388 Q CB -0.701 28.065 28.738 0.047 0.000 0.903 388 Q HN 0.841 nan 8.270 nan 0.000 0.433 389 Y N 2.110 122.409 120.300 -0.002 0.000 2.497 389 Y HA -0.102 4.446 4.550 -0.004 0.000 0.292 389 Y C 2.385 178.297 175.900 0.021 0.000 1.137 389 Y CA 0.917 59.020 58.100 0.005 0.000 1.285 389 Y CB -0.018 38.446 38.460 0.006 0.000 0.991 389 Y HN 0.001 nan 8.280 nan 0.000 0.556 390 R N 0.527 121.038 120.500 0.019 0.000 2.073 390 R HA -0.141 4.196 4.340 -0.005 0.000 0.229 390 R C 1.683 177.942 176.300 -0.068 0.000 1.120 390 R CA 1.918 57.998 56.100 -0.035 0.000 0.967 390 R CB -0.118 30.198 30.300 0.026 0.000 0.862 390 R HN 0.464 nan 8.270 nan 0.000 0.436 391 E N 0.775 120.955 120.200 -0.035 0.000 2.015 391 E HA -0.145 4.202 4.350 -0.005 0.000 0.191 391 E C 2.013 178.621 176.600 0.013 0.000 0.991 391 E CA 1.361 57.759 56.400 -0.004 0.000 0.802 391 E CB -0.189 29.512 29.700 0.001 0.000 0.759 391 E HN 0.295 nan 8.360 nan 0.000 0.447 392 L N 1.475 122.659 121.223 -0.065 0.000 2.549 392 L HA -0.135 4.202 4.340 -0.005 0.000 0.229 392 L C 2.492 179.335 176.870 -0.045 0.000 1.158 392 L CA 0.258 55.038 54.840 -0.100 0.000 0.842 392 L CB -0.369 41.567 42.059 -0.204 0.000 0.952 392 L HN 0.143 nan 8.230 nan 0.000 0.452 393 Q N 1.472 121.147 119.800 -0.209 0.000 2.112 393 Q HA -0.256 4.082 4.340 -0.005 0.000 0.206 393 Q C 2.303 178.285 176.000 -0.029 0.000 0.987 393 Q CA 2.364 57.992 55.803 -0.293 0.000 0.858 393 Q CB -0.274 28.279 28.738 -0.309 0.000 0.905 393 Q HN 0.449 nan 8.270 nan 0.000 0.420 394 A N -0.283 122.581 122.820 0.072 0.000 1.997 394 A HA -0.160 4.157 4.320 -0.005 0.000 0.221 394 A C 1.213 178.787 177.584 -0.017 0.000 1.172 394 A CA 1.392 53.438 52.037 0.014 0.000 0.645 394 A CB -0.984 17.983 19.000 -0.055 0.000 0.813 394 A HN 0.503 nan 8.150 nan 0.000 0.454 395 F N 0.246 120.168 119.950 -0.046 0.000 2.859 395 F HA 0.362 4.887 4.527 -0.003 0.000 0.315 395 F C 1.851 177.704 175.800 0.089 0.000 1.207 395 F CA -0.328 57.679 58.000 0.012 0.000 1.370 395 F CB -0.628 38.374 39.000 0.003 0.000 1.314 395 F HN 0.300 nan 8.300 nan 0.000 0.555 396 A N 0.373 123.318 122.820 0.208 0.000 1.908 396 A HA -0.231 4.086 4.320 -0.005 0.000 0.211 396 A C 1.850 179.543 177.584 0.182 0.000 1.225 396 A CA 1.282 53.416 52.037 0.161 0.000 0.689 396 A CB -0.413 18.655 19.000 0.114 0.000 0.843 396 A HN 0.369 nan 8.150 nan 0.000 0.472 397 Q N -0.569 119.339 119.800 0.180 0.000 2.894 397 Q HA 0.356 4.693 4.340 -0.005 0.000 0.358 397 Q C -1.664 174.209 176.000 -0.213 0.000 1.155 397 Q CA 0.067 55.863 55.803 -0.012 0.000 0.960 397 Q CB -0.236 28.437 28.738 -0.108 0.000 1.428 397 Q HN 0.546 nan 8.270 nan 0.000 0.437 398 F N -1.096 118.886 119.950 0.054 0.000 2.766 398 F HA 0.273 4.797 4.527 -0.004 0.000 0.355 398 F C 0.796 176.646 175.800 0.083 0.000 1.434 398 F CA -0.731 57.305 58.000 0.061 0.000 1.139 398 F CB 1.208 40.245 39.000 0.060 0.000 1.816 398 F HN 0.075 nan 8.300 nan 0.000 0.600 399 G N 0.272 109.157 108.800 0.141 0.000 2.716 399 G HA2 0.342 4.300 3.960 -0.005 0.000 0.296 399 G HA3 0.342 4.300 3.960 -0.005 0.000 0.296 399 G C 0.475 175.432 174.900 0.094 0.000 0.811 399 G CA 0.080 45.244 45.100 0.106 0.000 1.758 399 G HN 0.496 nan 8.290 nan 0.000 0.512 400 S N 1.230 117.004 115.700 0.122 0.000 2.663 400 S HA 0.004 4.472 4.470 -0.005 0.000 0.247 400 S C 1.494 176.132 174.600 0.063 0.000 1.074 400 S CA -0.098 58.162 58.200 0.099 0.000 0.955 400 S CB 0.343 63.629 63.200 0.142 0.000 0.901 400 S HN 0.573 nan 8.310 nan 0.000 0.505 401 D N 1.655 122.085 120.400 0.050 0.000 2.392 401 D HA 0.082 4.719 4.640 -0.005 0.000 0.228 401 D C 1.076 177.374 176.300 -0.003 0.000 1.003 401 D CA 0.493 54.499 54.000 0.010 0.000 0.917 401 D CB -0.155 40.619 40.800 -0.043 0.000 0.890 401 D HN 0.275 nan 8.370 nan 0.000 0.532 402 L N -1.232 119.994 121.223 0.004 0.000 4.589 402 L HA -0.443 3.894 4.340 -0.005 0.000 0.053 402 L C 1.083 177.945 176.870 -0.013 0.000 3.798 402 L CA 1.959 56.798 54.840 -0.002 0.000 1.074 402 L CB -1.309 40.749 42.059 -0.001 0.000 3.282 402 L HN 0.256 nan 8.230 nan 0.000 0.980 403 D N -1.402 118.988 120.400 -0.017 0.000 2.479 403 D HA 0.137 4.775 4.640 -0.005 0.000 0.221 403 D C 0.990 177.274 176.300 -0.027 0.000 1.104 403 D CA 0.241 54.228 54.000 -0.022 0.000 0.849 403 D CB 0.178 40.967 40.800 -0.018 0.000 1.072 403 D HN 0.451 nan 8.370 nan 0.000 0.502 404 K N 0.969 121.349 120.400 -0.032 0.000 2.867 404 K HA 0.374 4.691 4.320 -0.005 0.000 0.318 404 K C 0.795 177.367 176.600 -0.047 0.000 1.081 404 K CA 0.272 56.536 56.287 -0.038 0.000 1.275 404 K CB -0.326 32.149 32.500 -0.042 0.000 1.472 404 K HN 0.026 nan 8.250 nan 0.000 0.514 405 A N 2.240 125.022 122.820 -0.063 0.000 3.052 405 A HA 0.070 4.387 4.320 -0.005 0.000 0.266 405 A C 0.579 178.107 177.584 -0.094 0.000 1.855 405 A CA 0.086 52.079 52.037 -0.073 0.000 1.473 405 A CB -1.363 17.584 19.000 -0.088 0.000 1.038 405 A HN 0.632 nan 8.150 nan 0.000 0.619 406 T N -1.929 112.586 114.554 -0.064 0.000 1.744 406 T HA 0.145 4.492 4.350 -0.005 0.000 0.186 406 T C 1.142 175.825 174.700 -0.028 0.000 0.723 406 T CA 0.143 62.208 62.100 -0.058 0.000 1.264 406 T CB -0.113 68.731 68.868 -0.040 0.000 3.334 406 T HN 0.348 nan 8.240 nan 0.000 0.421 407 Q N 0.778 120.569 119.800 -0.015 0.000 2.515 407 Q HA 0.278 4.615 4.340 -0.005 0.000 0.212 407 Q C 2.181 178.172 176.000 -0.014 0.000 0.970 407 Q CA 0.541 56.341 55.803 -0.004 0.000 0.941 407 Q CB -0.347 28.386 28.738 -0.007 0.000 0.998 407 Q HN 0.669 nan 8.270 nan 0.000 0.518 408 A N 1.393 124.201 122.820 -0.021 0.000 1.854 408 A HA -0.118 4.199 4.320 -0.005 0.000 0.214 408 A C 2.024 179.598 177.584 -0.016 0.000 1.192 408 A CA 0.960 52.981 52.037 -0.027 0.000 0.611 408 A CB 0.036 19.018 19.000 -0.031 0.000 0.832 408 A HN 0.006 nan 8.150 nan 0.000 0.442 409 K N -0.788 119.609 120.400 -0.005 0.000 2.017 409 K HA 0.057 4.374 4.320 -0.005 0.000 0.207 409 K C 2.031 178.679 176.600 0.079 0.000 1.035 409 K CA 0.986 57.286 56.287 0.022 0.000 0.947 409 K CB -1.058 31.448 32.500 0.010 0.000 0.749 409 K HN 0.325 nan 8.250 nan 0.000 0.443 410 L N 2.395 123.674 121.223 0.095 0.000 1.963 410 L HA -0.250 4.087 4.340 -0.005 0.000 0.220 410 L C 2.060 179.053 176.870 0.205 0.000 1.076 410 L CA 1.934 56.901 54.840 0.212 0.000 0.772 410 L CB -0.760 41.357 42.059 0.096 0.000 0.892 410 L HN 0.350 nan 8.230 nan 0.000 0.435 411 N N -1.251 117.501 118.700 0.086 0.000 2.149 411 N HA -0.259 4.479 4.740 -0.005 0.000 0.188 411 N C 2.010 177.508 175.510 -0.019 0.000 1.019 411 N CA 0.978 54.052 53.050 0.039 0.000 0.857 411 N CB -0.082 38.408 38.487 0.005 0.000 0.997 411 N HN 0.271 nan 8.380 nan 0.000 0.426 412 R N 0.223 120.702 120.500 -0.035 0.000 2.275 412 R HA -0.009 4.328 4.340 -0.005 0.000 0.199 412 R C 1.852 178.060 176.300 -0.153 0.000 0.989 412 R CA 0.595 56.647 56.100 -0.081 0.000 1.016 412 R CB -0.035 30.227 30.300 -0.064 0.000 0.918 412 R HN 0.197 nan 8.270 nan 0.000 0.473 413 G N 0.704 109.383 108.800 -0.201 0.000 2.396 413 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.214 413 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.214 413 G C 1.014 175.272 174.900 -1.070 0.000 1.166 413 G CA 0.231 44.969 45.100 -0.603 0.000 0.793 413 G HN 0.392 nan 8.290 nan 0.000 0.533 414 E N 0.487 120.239 120.200 -0.747 0.000 2.209 414 E HA -0.137 4.210 4.350 -0.005 0.000 0.196 414 E C 2.646 179.095 176.600 -0.251 0.000 0.993 414 E CA 0.700 56.869 56.400 -0.385 0.000 0.819 414 E CB -0.099 29.585 29.700 -0.027 0.000 0.745 414 E HN 0.396 nan 8.360 nan 0.000 0.477 415 R N 0.165 120.536 120.500 -0.215 0.000 2.073 415 R HA -0.017 4.321 4.340 -0.005 0.000 0.229 415 R C 2.398 178.624 176.300 -0.124 0.000 1.120 415 R CA 1.404 57.424 56.100 -0.132 0.000 0.967 415 R CB -0.407 29.830 30.300 -0.106 0.000 0.862 415 R HN 0.085 nan 8.270 nan 0.000 0.436 416 T N 1.258 115.707 114.554 -0.174 0.000 2.708 416 T HA -0.090 4.257 4.350 -0.005 0.000 0.266 416 T C 2.000 176.632 174.700 -0.114 0.000 1.037 416 T CA 1.286 63.310 62.100 -0.127 0.000 1.146 416 T CB -0.163 68.621 68.868 -0.141 0.000 0.865 416 T HN -0.018 nan 8.240 nan 0.000 0.435 417 V N 1.709 121.515 119.914 -0.179 0.000 2.688 417 V HA -0.128 3.989 4.120 -0.005 0.000 0.256 417 V C 2.550 178.613 176.094 -0.052 0.000 1.084 417 V CA 1.434 63.674 62.300 -0.101 0.000 1.103 417 V CB -0.544 31.219 31.823 -0.101 0.000 0.688 417 V HN 0.403 nan 8.190 nan 0.000 0.480 418 E N 0.361 120.527 120.200 -0.056 0.000 2.112 418 E HA -0.075 4.272 4.350 -0.005 0.000 0.190 418 E C 2.080 178.676 176.600 -0.006 0.000 0.979 418 E CA 1.342 57.728 56.400 -0.023 0.000 0.814 418 E CB -0.256 29.433 29.700 -0.018 0.000 0.762 418 E HN 0.827 nan 8.360 nan 0.000 0.460 419 I N -1.981 118.586 120.570 -0.004 0.000 3.111 419 I HA -0.053 4.114 4.170 -0.005 0.000 0.272 419 I C 1.984 178.104 176.117 0.004 0.000 1.268 419 I CA 0.599 61.906 61.300 0.012 0.000 1.467 419 I CB -0.243 37.773 38.000 0.026 0.000 1.087 419 I HN -0.085 nan 8.210 nan 0.000 0.467 420 L N 0.879 122.099 121.223 -0.004 0.000 2.179 420 L HA 0.088 4.425 4.340 -0.005 0.000 0.208 420 L C 1.242 178.109 176.870 -0.004 0.000 1.096 420 L CA 0.637 55.476 54.840 -0.001 0.000 0.779 420 L CB -0.435 41.624 42.059 -0.001 0.000 0.922 420 L HN 0.208 nan 8.230 nan 0.000 0.443 421 K N 1.078 121.474 120.400 -0.008 0.000 2.440 421 K HA 0.108 4.425 4.320 -0.005 0.000 0.270 421 K C -0.078 176.513 176.600 -0.015 0.000 0.980 421 K CA 0.511 56.789 56.287 -0.015 0.000 0.953 421 K CB 0.415 32.904 32.500 -0.018 0.000 0.925 421 K HN 0.019 nan 8.250 nan 0.000 0.497 422 Q N 1.509 121.294 119.800 -0.025 0.000 2.507 422 Q HA 0.054 4.391 4.340 -0.005 0.000 0.248 422 Q C -1.753 174.223 176.000 -0.040 0.000 0.941 422 Q CA -0.572 55.217 55.803 -0.024 0.000 1.003 422 Q CB 1.378 30.105 28.738 -0.019 0.000 1.517 422 Q HN 0.529 nan 8.270 nan 0.000 0.443 423 D N 2.688 123.068 120.400 -0.034 0.000 2.400 423 D HA 0.006 4.643 4.640 -0.005 0.000 0.238 423 D C -0.144 176.109 176.300 -0.079 0.000 1.157 423 D CA 0.515 54.488 54.000 -0.046 0.000 0.889 423 D CB 0.765 41.555 40.800 -0.016 0.000 1.199 423 D HN 0.425 nan 8.370 nan 0.000 0.436 424 E N 0.678 120.795 120.200 -0.138 0.000 2.437 424 E HA -0.086 4.261 4.350 -0.005 0.000 0.263 424 E C 0.096 176.543 176.600 -0.254 0.000 1.030 424 E CA 0.184 56.391 56.400 -0.323 0.000 0.934 424 E CB 0.213 29.622 29.700 -0.486 0.000 0.943 424 E HN 0.438 nan 8.360 nan 0.000 0.444 425 H N 1.057 120.089 119.070 -0.064 0.000 2.741 425 H HA -0.160 4.393 4.556 -0.005 0.000 0.305 425 H C -0.583 174.716 175.328 -0.049 0.000 1.169 425 H CA 0.888 56.849 56.048 -0.145 0.000 1.144 425 H CB -1.288 28.335 29.762 -0.231 0.000 1.397 425 H HN 0.446 nan 8.280 nan 0.000 0.409 426 K N 0.314 120.740 120.400 0.043 0.000 3.084 426 K HA 0.229 4.546 4.320 -0.005 0.000 0.172 426 K C -2.647 173.968 176.600 0.025 0.000 1.078 426 K CA -1.465 54.853 56.287 0.052 0.000 0.875 426 K CB 1.553 34.076 32.500 0.039 0.000 1.064 426 K HN 0.051 nan 8.250 nan 0.000 0.597 427 P HA -0.006 nan 4.420 nan 0.000 0.265 427 P C -0.436 176.872 177.300 0.012 0.000 1.193 427 P CA 0.210 63.317 63.100 0.012 0.000 0.765 427 P CB 0.545 32.254 31.700 0.016 0.000 0.823 428 M N 5.533 125.134 119.600 0.003 0.000 2.238 428 M HA 0.444 4.921 4.480 -0.005 0.000 0.350 428 M C -2.574 173.722 176.300 -0.008 0.000 1.138 428 M CA -2.643 52.656 55.300 -0.002 0.000 1.040 428 M CB 1.727 34.324 32.600 -0.005 0.000 1.639 428 M HN 0.097 nan 8.290 nan 0.000 0.451 429 P HA -0.014 nan 4.420 nan 0.000 0.266 429 P C 0.701 177.988 177.300 -0.022 0.000 1.195 429 P CA -0.356 62.732 63.100 -0.020 0.000 0.768 429 P CB 0.457 32.142 31.700 -0.025 0.000 0.838 430 V N 3.594 123.493 119.914 -0.025 0.000 2.250 430 V HA -0.339 3.778 4.120 -0.005 0.000 0.250 430 V C 2.371 178.450 176.094 -0.024 0.000 1.060 430 V CA 2.398 64.684 62.300 -0.023 0.000 1.030 430 V CB -1.503 30.303 31.823 -0.028 0.000 0.643 430 V HN 0.665 nan 8.190 nan 0.000 0.445 431 E N 1.567 121.748 120.200 -0.032 0.000 2.068 431 E HA -0.343 4.005 4.350 -0.005 0.000 0.207 431 E C 1.936 178.516 176.600 -0.033 0.000 1.032 431 E CA 2.319 58.698 56.400 -0.035 0.000 0.839 431 E CB -0.793 28.882 29.700 -0.041 0.000 0.758 431 E HN 0.807 nan 8.360 nan 0.000 0.457 432 E N 1.035 121.215 120.200 -0.034 0.000 2.077 432 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 432 E C 2.412 178.999 176.600 -0.022 0.000 0.989 432 E CA 1.213 57.592 56.400 -0.035 0.000 0.800 432 E CB -0.269 29.410 29.700 -0.035 0.000 0.746 432 E HN 0.428 nan 8.360 nan 0.000 0.452 433 Q N 0.562 120.354 119.800 -0.013 0.000 2.077 433 Q HA -0.182 4.155 4.340 -0.005 0.000 0.206 433 Q C 2.450 178.457 176.000 0.012 0.000 0.989 433 Q CA 1.636 57.439 55.803 -0.001 0.000 0.853 433 Q CB -0.208 28.530 28.738 -0.001 0.000 0.907 433 Q HN 0.173 nan 8.270 nan 0.000 0.418 434 V N 0.840 120.758 119.914 0.007 0.000 2.358 434 V HA -0.234 3.883 4.120 -0.005 0.000 0.246 434 V C 2.157 178.279 176.094 0.046 0.000 1.047 434 V CA 1.383 63.698 62.300 0.024 0.000 1.035 434 V CB -0.393 31.430 31.823 0.000 0.000 0.658 434 V HN 0.325 nan 8.190 nan 0.000 0.452 435 I N 0.047 120.621 120.570 0.008 0.000 2.113 435 I HA -0.276 3.891 4.170 -0.005 0.000 0.238 435 I C 2.795 178.948 176.117 0.060 0.000 1.070 435 I CA 1.929 63.237 61.300 0.014 0.000 1.332 435 I CB -0.572 37.402 38.000 -0.043 0.000 1.044 435 I HN 0.403 nan 8.210 nan 0.000 0.402 436 S N 1.312 117.024 115.700 0.021 0.000 2.368 436 S HA -0.257 4.210 4.470 -0.005 0.000 0.226 436 S C 2.076 176.721 174.600 0.074 0.000 1.044 436 S CA 1.852 60.071 58.200 0.031 0.000 1.062 436 S CB -0.533 62.673 63.200 0.011 0.000 0.931 436 S HN 0.342 nan 8.310 nan 0.000 0.440 437 I N -0.188 120.428 120.570 0.077 0.000 2.142 437 I HA -0.162 4.005 4.170 -0.005 0.000 0.240 437 I C 2.336 178.524 176.117 0.119 0.000 1.078 437 I CA 1.992 63.343 61.300 0.084 0.000 1.343 437 I CB -0.593 37.451 38.000 0.073 0.000 1.046 437 I HN 0.447 nan 8.210 nan 0.000 0.405 438 Y N 1.649 121.963 120.300 0.024 0.000 2.193 438 Y HA -0.367 4.180 4.550 -0.004 0.000 0.285 438 Y C 2.458 178.396 175.900 0.064 0.000 1.166 438 Y CA 1.574 59.696 58.100 0.037 0.000 1.181 438 Y CB -0.345 38.117 38.460 0.002 0.000 0.976 438 Y HN 0.175 nan 8.280 nan 0.000 0.520 439 A N 0.012 122.917 122.820 0.143 0.000 1.849 439 A HA -0.275 4.042 4.320 -0.005 0.000 0.217 439 A C 2.430 180.138 177.584 0.207 0.000 1.202 439 A CA 3.008 55.106 52.037 0.102 0.000 0.629 439 A CB -1.766 17.315 19.000 0.135 0.000 0.834 439 A HN 0.673 nan 8.150 nan 0.000 0.447 440 V N -2.080 117.924 119.914 0.151 0.000 2.358 440 V HA -0.153 3.964 4.120 -0.005 0.000 0.246 440 V C 2.253 178.373 176.094 0.044 0.000 1.047 440 V CA 3.118 65.481 62.300 0.106 0.000 1.035 440 V CB -1.369 30.491 31.823 0.062 0.000 0.658 440 V HN 0.541 nan 8.190 nan 0.000 0.452 441 T N 0.573 115.131 114.554 0.007 0.000 2.962 441 T HA -0.084 4.263 4.350 -0.005 0.000 0.270 441 T C 1.250 175.903 174.700 -0.078 0.000 1.088 441 T CA 1.869 63.947 62.100 -0.037 0.000 1.127 441 T CB -0.652 68.200 68.868 -0.027 0.000 0.883 441 T HN 0.655 nan 8.240 nan 0.000 0.493 442 N N 0.086 118.732 118.700 -0.089 0.000 2.295 442 N HA 0.328 5.065 4.740 -0.005 0.000 0.221 442 N C 1.036 176.494 175.510 -0.087 0.000 1.129 442 N CA 0.616 53.619 53.050 -0.079 0.000 0.836 442 N CB 0.300 38.717 38.487 -0.117 0.000 1.040 442 N HN 0.418 nan 8.380 nan 0.000 0.494 443 G N -0.244 108.525 108.800 -0.053 0.000 2.162 443 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.260 443 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.260 443 G C 0.621 175.414 174.900 -0.178 0.000 0.976 443 G CA -0.006 45.006 45.100 -0.146 0.000 0.655 443 G HN 0.414 nan 8.290 nan 0.000 0.533 444 F N 0.197 120.121 119.950 -0.044 0.000 2.771 444 F HA 0.264 4.788 4.527 -0.005 0.000 0.299 444 F C 2.570 178.312 175.800 -0.097 0.000 1.177 444 F CA 1.059 59.063 58.000 0.007 0.000 1.450 444 F CB 0.031 39.117 39.000 0.143 0.000 1.114 444 F HN 0.231 nan 8.300 nan 0.000 0.587 445 M N -1.431 118.157 119.600 -0.019 0.000 2.331 445 M HA 0.084 4.561 4.480 -0.005 0.000 0.266 445 M C 0.806 176.973 176.300 -0.222 0.000 1.055 445 M CA 0.398 55.559 55.300 -0.232 0.000 1.048 445 M CB -0.250 32.287 32.600 -0.104 0.000 1.460 445 M HN -0.047 nan 8.290 nan 0.000 0.519 446 D N 2.003 122.307 120.400 -0.161 0.000 2.144 446 D HA -0.152 4.485 4.640 -0.005 0.000 0.200 446 D C 1.518 177.728 176.300 -0.150 0.000 0.978 446 D CA 1.472 55.387 54.000 -0.142 0.000 0.833 446 D CB -0.213 40.510 40.800 -0.128 0.000 0.961 446 D HN 0.491 nan 8.370 nan 0.000 0.470 447 D N -0.087 120.210 120.400 -0.173 0.000 2.317 447 D HA -0.094 4.543 4.640 -0.005 0.000 0.211 447 D C 0.799 176.985 176.300 -0.191 0.000 0.966 447 D CA -0.094 53.810 54.000 -0.159 0.000 0.876 447 D CB 0.122 40.834 40.800 -0.148 0.000 0.927 447 D HN 0.108 nan 8.370 nan 0.000 0.519 448 I N 1.702 122.110 120.570 -0.269 0.000 2.612 448 I HA 0.225 4.392 4.170 -0.005 0.000 0.295 448 I C -1.691 174.297 176.117 -0.215 0.000 1.011 448 I CA -2.657 58.451 61.300 -0.321 0.000 1.326 448 I CB 0.995 38.625 38.000 -0.615 0.000 1.427 448 I HN -0.214 nan 8.210 nan 0.000 0.537 449 P HA 0.062 nan 4.420 nan 0.000 0.302 449 P C 0.539 177.783 177.300 -0.093 0.000 1.301 449 P CA 0.063 63.100 63.100 -0.106 0.000 0.770 449 P CB 0.426 32.078 31.700 -0.080 0.000 1.458 450 V N -1.782 118.096 119.914 -0.059 0.000 3.250 450 V HA 0.000 4.118 4.120 -0.005 0.000 0.240 450 V C 1.798 177.877 176.094 -0.025 0.000 1.275 450 V CA 0.714 62.988 62.300 -0.044 0.000 1.206 450 V CB -1.100 30.704 31.823 -0.031 0.000 0.976 450 V HN 0.480 nan 8.190 nan 0.000 0.467 451 E N 0.642 120.830 120.200 -0.019 0.000 2.516 451 E HA -0.142 4.205 4.350 -0.005 0.000 0.199 451 E C 0.621 177.220 176.600 -0.001 0.000 1.069 451 E CA 1.164 57.560 56.400 -0.008 0.000 0.876 451 E CB -0.087 29.609 29.700 -0.007 0.000 0.843 451 E HN 0.452 nan 8.360 nan 0.000 0.530 452 D N -0.016 120.377 120.400 -0.011 0.000 2.433 452 D HA 0.079 4.716 4.640 -0.005 0.000 0.211 452 D C 1.479 177.803 176.300 0.040 0.000 1.114 452 D CA -0.047 53.956 54.000 0.006 0.000 0.837 452 D CB 0.865 41.647 40.800 -0.030 0.000 0.984 452 D HN 0.050 nan 8.370 nan 0.000 0.505 453 V N 1.186 121.113 119.914 0.023 0.000 2.307 453 V HA -0.193 3.925 4.120 -0.005 0.000 0.245 453 V C 2.489 178.661 176.094 0.129 0.000 1.045 453 V CA 1.338 63.676 62.300 0.063 0.000 1.024 453 V CB -0.156 31.676 31.823 0.015 0.000 0.651 453 V HN 0.168 nan 8.190 nan 0.000 0.449 454 R N 0.941 121.487 120.500 0.076 0.000 2.096 454 R HA -0.219 4.119 4.340 -0.005 0.000 0.240 454 R C 2.375 178.727 176.300 0.088 0.000 1.139 454 R CA 2.151 58.291 56.100 0.067 0.000 0.952 454 R CB -0.787 29.535 30.300 0.037 0.000 0.854 454 R HN 0.681 nan 8.270 nan 0.000 0.436 455 R N -0.536 120.026 120.500 0.103 0.000 2.090 455 R HA -0.034 4.303 4.340 -0.005 0.000 0.228 455 R C 2.215 178.610 176.300 0.158 0.000 1.110 455 R CA 1.183 57.347 56.100 0.107 0.000 0.973 455 R CB -0.966 29.391 30.300 0.096 0.000 0.869 455 R HN 0.110 nan 8.270 nan 0.000 0.440 456 F N 2.608 122.593 119.950 0.059 0.000 2.250 456 F HA -0.153 4.371 4.527 -0.004 0.000 0.301 456 F C 2.315 178.187 175.800 0.119 0.000 1.077 456 F CA 1.766 59.838 58.000 0.120 0.000 1.348 456 F CB 0.012 39.052 39.000 0.068 0.000 1.040 456 F HN 0.185 nan 8.300 nan 0.000 0.509 457 E N 0.238 120.510 120.200 0.119 0.000 2.042 457 E HA -0.237 4.111 4.350 -0.005 0.000 0.189 457 E C 2.203 178.757 176.600 -0.076 0.000 0.974 457 E CA 1.021 57.418 56.400 -0.005 0.000 0.806 457 E CB -0.442 29.294 29.700 0.059 0.000 0.769 457 E HN 0.624 nan 8.360 nan 0.000 0.451 458 E N 0.405 120.596 120.200 -0.016 0.000 2.160 458 E HA -0.229 4.118 4.350 -0.005 0.000 0.195 458 E C 1.643 178.213 176.600 -0.049 0.000 0.991 458 E CA 1.509 57.896 56.400 -0.021 0.000 0.810 458 E CB 0.086 29.794 29.700 0.014 0.000 0.742 458 E HN 0.342 nan 8.360 nan 0.000 0.466 459 E N 0.121 120.290 120.200 -0.053 0.000 2.340 459 E HA -0.003 4.344 4.350 -0.005 0.000 0.194 459 E C 2.091 178.496 176.600 -0.325 0.000 0.996 459 E CA -0.080 56.298 56.400 -0.036 0.000 0.869 459 E CB 0.150 29.929 29.700 0.133 0.000 0.835 459 E HN 0.320 nan 8.360 nan 0.000 0.493 460 L N 0.901 121.729 121.223 -0.659 0.000 2.056 460 L HA -0.146 4.191 4.340 -0.005 0.000 0.207 460 L C 2.124 178.673 176.870 -0.535 0.000 1.078 460 L CA 1.114 55.193 54.840 -1.268 0.000 0.749 460 L CB -0.039 41.419 42.059 -1.002 0.000 0.901 460 L HN 0.212 nan 8.230 nan 0.000 0.433 461 L N -0.600 120.449 121.223 -0.291 0.000 2.027 461 L HA -0.188 4.149 4.340 -0.005 0.000 0.206 461 L C 2.778 179.584 176.870 -0.106 0.000 1.074 461 L CA 1.441 56.188 54.840 -0.155 0.000 0.745 461 L CB -0.654 41.343 42.059 -0.105 0.000 0.898 461 L HN 0.344 nan 8.230 nan 0.000 0.433 462 S N 0.030 115.683 115.700 -0.078 0.000 2.419 462 S HA -0.256 4.211 4.470 -0.005 0.000 0.235 462 S C 1.819 176.415 174.600 -0.006 0.000 1.019 462 S CA 1.331 59.513 58.200 -0.031 0.000 0.982 462 S CB -0.900 62.301 63.200 0.003 0.000 0.789 462 S HN 0.453 nan 8.310 nan 0.000 0.490 463 F N 2.485 122.324 119.950 -0.185 0.000 2.206 463 F HA 0.082 4.606 4.527 -0.005 0.000 0.298 463 F C 2.171 177.893 175.800 -0.129 0.000 1.090 463 F CA 1.050 58.960 58.000 -0.150 0.000 1.323 463 F CB -0.319 38.513 39.000 -0.280 0.000 1.028 463 F HN 0.044 nan 8.300 nan 0.000 0.492 464 M N 0.419 119.833 119.600 -0.311 0.000 2.123 464 M HA -0.057 4.420 4.480 -0.005 0.000 0.263 464 M C 2.205 178.353 176.300 -0.254 0.000 1.069 464 M CA 1.381 56.467 55.300 -0.357 0.000 1.133 464 M CB -1.333 31.160 32.600 -0.179 0.000 1.356 464 M HN 0.148 nan 8.290 nan 0.000 0.415 465 R N 0.407 120.809 120.500 -0.164 0.000 2.139 465 R HA -0.092 4.246 4.340 -0.005 0.000 0.243 465 R C 2.067 178.294 176.300 -0.121 0.000 1.145 465 R CA 1.567 57.597 56.100 -0.117 0.000 0.976 465 R CB -0.423 29.829 30.300 -0.079 0.000 0.866 465 R HN 0.428 nan 8.270 nan 0.000 0.449 466 A N -0.111 122.620 122.820 -0.149 0.000 2.197 466 A HA 0.092 4.409 4.320 -0.005 0.000 0.210 466 A C 1.218 178.698 177.584 -0.173 0.000 1.180 466 A CA 0.206 52.166 52.037 -0.127 0.000 0.846 466 A CB 0.275 19.223 19.000 -0.087 0.000 0.884 466 A HN 0.159 nan 8.150 nan 0.000 0.487 467 N N -0.674 117.854 118.700 -0.288 0.000 3.170 467 N HA 0.070 4.808 4.740 -0.005 0.000 0.235 467 N C 0.131 175.472 175.510 -0.282 0.000 1.037 467 N CA 0.514 53.371 53.050 -0.323 0.000 1.160 467 N CB -0.301 37.856 38.487 -0.549 0.000 1.606 467 N HN -0.028 nan 8.380 nan 0.000 0.580 468 K N 2.202 122.381 120.400 -0.368 0.000 2.968 468 K HA 0.103 4.420 4.320 -0.005 0.000 0.249 468 K C 0.254 176.757 176.600 -0.161 0.000 1.062 468 K CA 0.031 56.176 56.287 -0.237 0.000 1.215 468 K CB -0.544 31.815 32.500 -0.234 0.000 1.097 468 K HN 0.224 nan 8.250 nan 0.000 0.462 469 D N -0.484 119.831 120.400 -0.142 0.000 2.221 469 D HA -0.142 4.495 4.640 -0.005 0.000 0.204 469 D C 1.029 177.289 176.300 -0.065 0.000 0.982 469 D CA 1.353 55.295 54.000 -0.098 0.000 0.857 469 D CB 0.396 41.146 40.800 -0.084 0.000 0.934 469 D HN 0.120 nan 8.370 nan 0.000 0.475 470 S N -0.229 115.431 115.700 -0.065 0.000 2.368 470 S HA -0.215 4.252 4.470 -0.005 0.000 0.226 470 S C 2.082 176.670 174.600 -0.021 0.000 1.044 470 S CA 1.033 59.208 58.200 -0.041 0.000 1.062 470 S CB -0.510 62.657 63.200 -0.054 0.000 0.931 470 S HN 0.347 nan 8.310 nan 0.000 0.440 471 L N 0.788 121.980 121.223 -0.051 0.000 2.046 471 L HA -0.100 4.237 4.340 -0.005 0.000 0.208 471 L C 2.426 179.300 176.870 0.007 0.000 1.077 471 L CA 1.047 55.863 54.840 -0.041 0.000 0.747 471 L CB -0.536 41.474 42.059 -0.081 0.000 0.896 471 L HN 0.279 nan 8.230 nan 0.000 0.432 472 L N -0.466 120.739 121.223 -0.030 0.000 2.027 472 L HA -0.243 4.094 4.340 -0.005 0.000 0.206 472 L C 2.229 179.089 176.870 -0.016 0.000 1.074 472 L CA 1.493 56.313 54.840 -0.032 0.000 0.745 472 L CB -0.454 41.571 42.059 -0.057 0.000 0.898 472 L HN 0.275 nan 8.230 nan 0.000 0.433 473 D N -1.028 119.366 120.400 -0.011 0.000 2.219 473 D HA -0.246 4.391 4.640 -0.005 0.000 0.205 473 D C 2.030 178.329 176.300 -0.001 0.000 0.970 473 D CA 0.903 54.894 54.000 -0.014 0.000 0.851 473 D CB 0.103 40.894 40.800 -0.015 0.000 0.943 473 D HN 0.328 nan 8.370 nan 0.000 0.488 474 H N -0.311 118.726 119.070 -0.054 0.000 2.422 474 H HA -0.025 4.528 4.556 -0.005 0.000 0.298 474 H C 1.798 177.096 175.328 -0.050 0.000 1.098 474 H CA 1.586 57.603 56.048 -0.051 0.000 1.315 474 H CB -0.099 29.630 29.762 -0.056 0.000 1.382 474 H HN 0.235 nan 8.280 nan 0.000 0.523 475 I N -0.414 120.099 120.570 -0.095 0.000 2.716 475 I HA -0.074 4.093 4.170 -0.005 0.000 0.259 475 I C 2.138 178.182 176.117 -0.121 0.000 1.172 475 I CA 0.451 61.672 61.300 -0.131 0.000 1.478 475 I CB -0.174 37.796 38.000 -0.050 0.000 1.104 475 I HN 0.202 nan 8.210 nan 0.000 0.439 476 R N 0.549 120.994 120.500 -0.092 0.000 2.189 476 R HA -0.044 4.293 4.340 -0.005 0.000 0.218 476 R C 0.305 176.551 176.300 -0.091 0.000 1.074 476 R CA 0.646 56.700 56.100 -0.078 0.000 0.991 476 R CB -0.074 30.191 30.300 -0.057 0.000 0.883 476 R HN 0.249 nan 8.270 nan 0.000 0.457 477 Q N 0.142 119.865 119.800 -0.128 0.000 2.348 477 Q HA 0.087 4.424 4.340 -0.005 0.000 0.265 477 Q C -0.895 174.993 176.000 -0.187 0.000 0.998 477 Q CA -0.066 55.660 55.803 -0.128 0.000 0.831 477 Q CB 1.980 30.656 28.738 -0.104 0.000 1.251 477 Q HN 0.043 nan 8.270 nan 0.000 0.456 478 T N 1.973 116.450 114.554 -0.129 0.000 2.773 478 T HA -0.206 4.141 4.350 -0.005 0.000 0.474 478 T C 0.245 174.835 174.700 -0.184 0.000 0.782 478 T CA 0.701 62.727 62.100 -0.124 0.000 2.454 478 T CB -0.946 67.864 68.868 -0.097 0.000 1.629 478 T HN 0.771 nan 8.240 nan 0.000 0.500 479 G N 3.290 112.003 108.800 -0.146 0.000 2.508 479 G HA2 0.457 4.414 3.960 -0.005 0.000 0.301 479 G HA3 0.457 4.414 3.960 -0.005 0.000 0.301 479 G C 0.704 175.543 174.900 -0.102 0.000 0.965 479 G CA -0.049 44.958 45.100 -0.155 0.000 1.339 479 G HN 0.902 nan 8.290 nan 0.000 0.455 480 E N 2.800 122.936 120.200 -0.106 0.000 2.562 480 E HA 0.134 4.481 4.350 -0.005 0.000 0.214 480 E C 1.508 178.119 176.600 0.019 0.000 0.979 480 E CA -0.170 56.215 56.400 -0.025 0.000 1.002 480 E CB 0.278 29.977 29.700 -0.003 0.000 1.048 480 E HN 0.572 nan 8.360 nan 0.000 0.488 481 L N -1.568 119.688 121.223 0.056 0.000 2.962 481 L HA -0.149 4.188 4.340 -0.005 0.000 0.424 481 L C -1.872 175.071 176.870 0.122 0.000 0.702 481 L CA 1.432 56.327 54.840 0.091 0.000 3.054 481 L CB -3.159 38.861 42.059 -0.065 0.000 0.739 481 L HN 0.036 nan 8.230 nan 0.000 0.730 482 P HA -0.160 nan 4.420 nan 0.000 0.237 482 P C 0.386 177.597 177.300 -0.149 0.000 1.370 482 P CA 1.727 64.819 63.100 -0.013 0.000 1.019 482 P CB -0.154 31.577 31.700 0.052 0.000 0.662 483 D N -3.102 117.204 120.400 -0.157 0.000 2.733 483 D HA -0.169 4.468 4.640 -0.005 0.000 0.232 483 D C -0.163 176.076 176.300 -0.102 0.000 1.161 483 D CA 1.200 55.109 54.000 -0.152 0.000 0.653 483 D CB -1.554 39.101 40.800 -0.241 0.000 1.052 483 D HN 0.301 nan 8.370 nan 0.000 0.424 484 T N -0.857 113.657 114.554 -0.066 0.000 2.795 484 T HA 0.205 4.552 4.350 -0.005 0.000 0.314 484 T C 1.199 175.920 174.700 0.035 0.000 1.069 484 T CA 1.217 63.305 62.100 -0.020 0.000 1.071 484 T CB 0.852 69.743 68.868 0.039 0.000 0.988 484 T HN 0.331 nan 8.240 nan 0.000 0.543 485 K N 0.397 120.855 120.400 0.096 0.000 4.018 485 K HA -0.168 4.149 4.320 -0.005 0.000 0.416 485 K C 1.455 178.101 176.600 0.076 0.000 0.464 485 K CA 2.251 58.602 56.287 0.106 0.000 1.816 485 K CB -1.620 30.927 32.500 0.079 0.000 0.928 485 K HN 0.847 nan 8.250 nan 0.000 0.497 486 E N 0.920 121.138 120.200 0.030 0.000 2.107 486 E HA -0.092 4.255 4.350 -0.005 0.000 0.191 486 E C 1.895 178.501 176.600 0.010 0.000 0.982 486 E CA 0.984 57.392 56.400 0.012 0.000 0.809 486 E CB -0.074 29.609 29.700 -0.028 0.000 0.756 486 E HN 0.341 nan 8.360 nan 0.000 0.459 487 L N 1.571 122.784 121.223 -0.016 0.000 1.994 487 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 487 L C 1.448 178.331 176.870 0.022 0.000 1.071 487 L CA 2.239 57.051 54.840 -0.047 0.000 0.745 487 L CB -1.082 40.879 42.059 -0.164 0.000 0.892 487 L HN 0.036 nan 8.230 nan 0.000 0.431 488 D N 0.130 120.602 120.400 0.119 0.000 2.149 488 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 488 D C 2.233 178.656 176.300 0.205 0.000 0.990 488 D CA 1.448 55.578 54.000 0.217 0.000 0.839 488 D CB -0.010 41.039 40.800 0.415 0.000 0.948 488 D HN 0.455 nan 8.370 nan 0.000 0.460 489 A N 0.953 123.867 122.820 0.156 0.000 1.855 489 A HA 0.018 4.336 4.320 -0.005 0.000 0.215 489 A C 2.304 179.977 177.584 0.149 0.000 1.191 489 A CA 1.940 54.064 52.037 0.145 0.000 0.613 489 A CB -1.055 18.008 19.000 0.104 0.000 0.829 489 A HN 0.226 nan 8.150 nan 0.000 0.442 490 A N -0.103 122.792 122.820 0.125 0.000 1.948 490 A HA -0.144 4.173 4.320 -0.005 0.000 0.220 490 A C 2.137 179.874 177.584 0.255 0.000 1.177 490 A CA 1.674 53.816 52.037 0.175 0.000 0.636 490 A CB -0.641 18.418 19.000 0.098 0.000 0.815 490 A HN 0.527 nan 8.150 nan 0.000 0.449 491 I N -1.229 119.421 120.570 0.133 0.000 2.163 491 I HA -0.213 3.955 4.170 -0.005 0.000 0.240 491 I C 2.508 178.743 176.117 0.197 0.000 1.081 491 I CA 1.785 63.139 61.300 0.090 0.000 1.353 491 I CB -0.361 37.490 38.000 -0.247 0.000 1.054 491 I HN 0.328 nan 8.210 nan 0.000 0.407 492 E N 0.814 121.152 120.200 0.230 0.000 2.265 492 E HA -0.200 4.147 4.350 -0.005 0.000 0.196 492 E C 1.719 178.424 176.600 0.175 0.000 0.996 492 E CA 0.824 57.373 56.400 0.249 0.000 0.832 492 E CB 0.078 29.934 29.700 0.259 0.000 0.756 492 E HN 0.260 nan 8.360 nan 0.000 0.491 493 E N -1.180 119.133 120.200 0.187 0.000 2.502 493 E HA -0.073 4.274 4.350 -0.005 0.000 0.194 493 E C 0.891 177.568 176.600 0.128 0.000 1.062 493 E CA 0.187 56.698 56.400 0.185 0.000 0.867 493 E CB 0.106 29.950 29.700 0.240 0.000 0.888 493 E HN 0.390 nan 8.360 nan 0.000 0.510 494 F N -0.062 119.761 119.950 -0.213 0.000 2.711 494 F HA 0.245 4.769 4.527 -0.005 0.000 0.296 494 F C 1.097 176.814 175.800 -0.138 0.000 1.096 494 F CA -0.204 57.483 58.000 -0.522 0.000 1.280 494 F CB 0.381 38.500 39.000 -1.467 0.000 1.060 494 F HN -0.313 nan 8.300 nan 0.000 0.608 495 K N 1.190 121.492 120.400 -0.163 0.000 2.797 495 K HA 0.025 4.342 4.320 -0.005 0.000 0.307 495 K C 0.617 177.115 176.600 -0.171 0.000 1.072 495 K CA 0.338 56.551 56.287 -0.123 0.000 0.981 495 K CB -0.085 32.543 32.500 0.214 0.000 1.078 495 K HN -0.022 nan 8.250 nan 0.000 0.459 496 K N -1.792 118.570 120.400 -0.064 0.000 3.547 496 K HA -0.224 4.093 4.320 -0.005 0.000 0.309 496 K C 1.040 177.532 176.600 -0.180 0.000 1.324 496 K CA 1.401 57.660 56.287 -0.047 0.000 0.988 496 K CB -2.038 30.511 32.500 0.081 0.000 1.261 496 K HN 0.982 nan 8.250 nan 0.000 0.444 497 G N 1.200 109.749 108.800 -0.418 0.000 5.359 497 G HA2 -0.492 3.465 3.960 -0.005 0.000 0.333 497 G HA3 -0.492 3.465 3.960 -0.005 0.000 0.333 497 G C 0.793 175.091 174.900 -1.003 0.000 1.365 497 G CA 2.145 46.907 45.100 -0.562 0.000 1.008 497 G HN 1.071 nan 8.290 nan 0.000 0.816 498 F N -1.752 118.140 119.950 -0.096 0.000 2.987 498 F HA -0.189 4.336 4.527 -0.004 0.000 0.309 498 F C 0.656 176.422 175.800 -0.055 0.000 0.724 498 F CA 2.215 60.168 58.000 -0.078 0.000 1.079 498 F CB -2.123 36.822 39.000 -0.092 0.000 1.432 498 F HN 1.680 nan 8.300 nan 0.000 0.351 499 T N -0.174 114.353 114.554 -0.045 0.000 4.519 499 T HA 0.455 4.802 4.350 -0.005 0.000 0.261 499 T C -2.101 172.578 174.700 -0.035 0.000 0.931 499 T CA -0.165 61.946 62.100 0.019 0.000 1.158 499 T CB -0.162 68.772 68.868 0.110 0.000 0.926 499 T HN 0.262 nan 8.240 nan 0.000 0.504 500 P HA 0.000 nan 4.420 nan 0.000 0.216 500 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 500 P CB 0.000 31.640 31.700 -0.100 0.000 0.726