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 3n8x_1_A DATA FIRST_RESID 32 DATA SEQUENCE PVNPccYYPc QHQGIcVRFG LDRYQcDcTR TGYSGPNcTI PEIWTWLRTT DATA SEQUENCE LRPSPSFIHF LLTHGRWLWD FVNATFIRDT LMRLVLTVRS NLIPSPPTYN DATA SEQUENCE IAHDYISWES FSNVSYYTRI LPSVPRDcPT PMGTKGKKQL PDAEFLSRRF DATA SEQUENCE LLRRKFIPDP QGTNLMFAFF AQHFTHQFFK TSGKMGPGFT KALGHGVDLG DATA SEQUENCE HIYGDNLERQ YQLRLFKDGK LKYQMLNGEV YPPSVEEAPV LMHYPRGIPP DATA SEQUENCE QSQMAVGQEV FGLLPGLMLY ATIWLREHNR VCDLLKAEHP TWGDEQLFQT DATA SEQUENCE ARLILIGETI KIVIEEYVQQ LSGYFLQLKF DPELLFGAQF QYRNRIAMEF DATA SEQUENCE NQLYHWHPLM PDSFRVGPQD YSYEQFLFNT SMLVDYGVEA LVDAFSRQPA DATA SEQUENCE GRIGGGRNID HHILHVAVDV IKESRVLRLQ PFNEYRKRFG MKPYTSFQEL DATA SEQUENCE TGEKEMAAEL EELYGDIDAL EFYPGLLLEK CHPNSIFGES MIEMGAPFSL DATA SEQUENCE KGLLGNPICS PEYWKASTFG GEVGFNLVKT ATLKKLVcLN TKTcPYVSFH DATA SEQUENCE VPD 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 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.323 177.300 0.039 0.000 1.155 32 P CA 0.000 63.123 63.100 0.037 0.000 0.800 32 P CB 0.000 31.725 31.700 0.042 0.000 0.726 33 V N -0.213 119.731 119.914 0.050 0.000 2.649 33 V HA 0.461 4.579 4.120 -0.002 0.000 0.292 33 V C 0.453 176.582 176.094 0.057 0.000 1.055 33 V CA -0.472 61.855 62.300 0.045 0.000 1.023 33 V CB 1.041 32.898 31.823 0.057 0.000 0.992 33 V HN 0.712 nan 8.190 nan 0.000 0.480 34 N N 5.400 124.110 118.700 0.017 0.000 2.434 34 N HA 0.223 4.962 4.740 -0.002 0.000 0.268 34 N C -1.627 173.894 175.510 0.019 0.000 1.256 34 N CA -1.461 51.594 53.050 0.009 0.000 0.914 34 N CB 1.100 39.571 38.487 -0.027 0.000 1.088 34 N HN 0.478 nan 8.380 nan 0.000 0.478 35 P HA -0.088 nan 4.420 nan 0.000 0.216 35 P C 0.999 178.227 177.300 -0.120 0.000 1.150 35 P CA 0.892 64.004 63.100 0.020 0.000 0.837 35 P CB 0.115 31.786 31.700 -0.048 0.000 0.786 36 c N -1.561 116.934 118.600 -0.175 0.000 2.409 36 c HA -0.152 4.417 4.570 -0.002 0.000 0.284 36 c C 2.667 176.558 174.090 -0.332 0.000 1.354 36 c CA 0.675 56.879 56.329 -0.209 0.000 1.787 36 c CB -2.053 40.396 42.510 -0.102 0.000 1.900 36 c HN 0.342 nan 8.230 nan 0.000 0.520 37 c N -0.686 117.696 118.600 -0.364 0.000 2.409 37 c HA -0.144 4.425 4.570 -0.002 0.000 0.288 37 c C 1.998 175.491 174.090 -0.995 0.000 1.395 37 c CA 0.840 56.787 56.329 -0.637 0.000 1.792 37 c CB -1.818 40.363 42.510 -0.548 0.000 1.847 37 c HN 0.709 nan 8.230 nan 0.000 0.534 38 Y N -2.288 117.665 120.300 -0.578 0.000 2.462 38 Y HA 0.182 4.731 4.550 -0.002 0.000 0.261 38 Y C 0.680 176.358 175.900 -0.371 0.000 1.146 38 Y CA -0.228 57.610 58.100 -0.437 0.000 1.283 38 Y CB -0.503 37.802 38.460 -0.258 0.000 1.090 38 Y HN 0.251 nan 8.280 nan 0.000 0.526 39 Y N -0.780 119.515 120.300 -0.007 0.000 3.037 39 Y HA -0.209 4.339 4.550 -0.002 0.000 0.204 39 Y C -1.759 174.126 175.900 -0.025 0.000 1.275 39 Y CA -0.618 57.460 58.100 -0.036 0.000 1.066 39 Y CB -1.971 36.461 38.460 -0.048 0.000 1.305 39 Y HN 0.210 nan 8.280 nan 0.000 0.499 40 P HA -0.014 nan 4.420 nan 0.000 0.230 40 P C 0.311 177.657 177.300 0.076 0.000 1.158 40 P CA 0.852 63.969 63.100 0.029 0.000 0.769 40 P CB 0.372 32.015 31.700 -0.095 0.000 0.807 41 c N 2.011 120.660 118.600 0.082 0.000 2.281 41 c HA 0.402 4.971 4.570 -0.002 0.000 0.325 41 c C 0.323 174.416 174.090 0.004 0.000 1.282 41 c CA -0.548 55.829 56.329 0.080 0.000 1.640 41 c CB 0.407 42.999 42.510 0.138 0.000 2.288 41 c HN 0.198 nan 8.230 nan 0.000 0.507 42 Q N 1.090 120.853 119.800 -0.062 0.000 2.214 42 Q HA 0.308 4.646 4.340 -0.002 0.000 0.251 42 Q C 0.068 175.955 176.000 -0.188 0.000 0.936 42 Q CA -0.327 55.315 55.803 -0.268 0.000 0.894 42 Q CB 0.414 28.889 28.738 -0.438 0.000 1.252 42 Q HN 0.940 nan 8.270 nan 0.000 0.448 43 H N 0.974 119.985 119.070 -0.098 0.000 2.672 43 H HA -0.211 4.344 4.556 -0.002 0.000 0.325 43 H C -0.270 175.064 175.328 0.010 0.000 1.158 43 H CA 0.710 56.724 56.048 -0.057 0.000 1.134 43 H CB -1.638 28.057 29.762 -0.111 0.000 1.553 43 H HN 0.716 nan 8.280 nan 0.000 0.419 44 Q N -2.740 117.091 119.800 0.052 0.000 2.460 44 Q HA -0.171 4.167 4.340 -0.002 0.000 0.248 44 Q C 1.153 177.202 176.000 0.082 0.000 0.847 44 Q CA 0.832 56.663 55.803 0.046 0.000 1.214 44 Q CB -1.196 27.560 28.738 0.030 0.000 1.523 44 Q HN 0.820 nan 8.270 nan 0.000 0.602 45 G N 0.306 109.164 108.800 0.097 0.000 2.636 45 G HA2 0.460 4.419 3.960 -0.002 0.000 0.246 45 G HA3 0.460 4.419 3.960 -0.002 0.000 0.246 45 G C -0.172 174.801 174.900 0.121 0.000 1.216 45 G CA -0.413 44.756 45.100 0.115 0.000 0.854 45 G HN 0.197 nan 8.290 nan 0.000 0.572 46 I N 0.348 121.002 120.570 0.140 0.000 2.355 46 I HA 0.165 4.334 4.170 -0.002 0.000 0.288 46 I C 0.313 176.533 176.117 0.172 0.000 0.999 46 I CA -0.517 60.875 61.300 0.153 0.000 1.163 46 I CB 1.649 39.748 38.000 0.165 0.000 1.316 46 I HN 0.428 nan 8.210 nan 0.000 0.454 47 c N 8.053 126.748 118.600 0.158 0.000 2.663 47 c HA 0.367 4.936 4.570 -0.002 0.000 0.398 47 c C 0.251 174.447 174.090 0.177 0.000 1.356 47 c CA -0.088 56.355 56.329 0.189 0.000 1.629 47 c CB -1.087 41.475 42.510 0.087 0.000 2.402 47 c HN 0.548 nan 8.230 nan 0.000 0.598 48 V N 8.643 128.724 119.914 0.278 0.000 2.483 48 V HA 0.424 4.542 4.120 -0.002 0.000 0.297 48 V C 0.296 176.533 176.094 0.237 0.000 1.027 48 V CA -0.544 61.864 62.300 0.180 0.000 0.855 48 V CB 1.467 33.376 31.823 0.143 0.000 0.995 48 V HN 0.805 nan 8.190 nan 0.000 0.424 49 R N 3.489 124.011 120.500 0.037 0.000 2.449 49 R HA 0.414 4.753 4.340 -0.002 0.000 0.296 49 R C -1.237 174.981 176.300 -0.136 0.000 1.047 49 R CA 0.355 56.489 56.100 0.057 0.000 1.018 49 R CB 0.371 30.662 30.300 -0.015 0.000 0.962 49 R HN 0.528 nan 8.270 nan 0.000 0.428 50 F N 1.128 121.112 119.950 0.056 0.000 2.563 50 F HA 0.407 4.933 4.527 -0.002 0.000 0.316 50 F C 1.173 176.985 175.800 0.020 0.000 1.076 50 F CA 0.212 58.225 58.000 0.023 0.000 0.921 50 F CB 2.048 41.052 39.000 0.008 0.000 1.209 50 F HN 0.793 nan 8.300 nan 0.000 0.462 51 G N 2.198 111.107 108.800 0.181 0.000 2.578 51 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.284 51 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.284 51 G C 0.677 175.620 174.900 0.072 0.000 1.283 51 G CA 0.332 45.496 45.100 0.107 0.000 0.944 51 G HN 0.693 nan 8.290 nan 0.000 0.558 52 L N 0.669 121.928 121.223 0.060 0.000 2.162 52 L HA 0.190 4.528 4.340 -0.002 0.000 0.205 52 L C 2.099 179.003 176.870 0.057 0.000 1.086 52 L CA 1.979 56.847 54.840 0.046 0.000 0.778 52 L CB -0.246 41.834 42.059 0.036 0.000 0.928 52 L HN 0.790 nan 8.230 nan 0.000 0.446 53 D N -2.562 117.883 120.400 0.074 0.000 2.497 53 D HA 0.054 4.693 4.640 -0.002 0.000 0.256 53 D C 0.752 177.124 176.300 0.120 0.000 1.273 53 D CA -0.268 53.781 54.000 0.083 0.000 0.812 53 D CB 0.301 41.138 40.800 0.062 0.000 1.190 53 D HN 0.062 nan 8.370 nan 0.000 0.524 54 R N -0.130 120.454 120.500 0.139 0.000 2.527 54 R HA 0.664 5.003 4.340 -0.002 0.000 0.243 54 R C -0.620 175.863 176.300 0.304 0.000 1.206 54 R CA -0.740 55.459 56.100 0.166 0.000 1.134 54 R CB 0.599 30.953 30.300 0.090 0.000 1.347 54 R HN 0.189 nan 8.270 nan 0.000 0.580 55 Y N -2.599 117.769 120.300 0.115 0.000 2.702 55 Y HA 0.393 4.941 4.550 -0.002 0.000 0.336 55 Y C -1.889 174.081 175.900 0.118 0.000 1.203 55 Y CA -1.166 57.046 58.100 0.186 0.000 1.072 55 Y CB 1.244 39.780 38.460 0.126 0.000 1.327 55 Y HN 0.546 nan 8.280 nan 0.000 0.456 56 Q N 0.690 120.528 119.800 0.063 0.000 2.693 56 Q HA 0.783 5.122 4.340 -0.002 0.000 0.306 56 Q C -1.820 174.287 176.000 0.179 0.000 0.969 56 Q CA -1.032 54.667 55.803 -0.175 0.000 0.757 56 Q CB 2.917 31.474 28.738 -0.302 0.000 1.494 56 Q HN 0.796 nan 8.270 nan 0.000 0.459 57 c N 0.904 119.556 118.600 0.088 0.000 2.441 57 c HA 0.419 4.987 4.570 -0.002 0.000 0.318 57 c C -0.969 173.187 174.090 0.110 0.000 1.222 57 c CA -0.502 55.924 56.329 0.161 0.000 1.474 57 c CB 1.126 43.742 42.510 0.177 0.000 2.125 57 c HN 0.741 nan 8.230 nan 0.000 0.479 58 D N 1.731 122.211 120.400 0.134 0.000 2.479 58 D HA 0.237 4.875 4.640 -0.002 0.000 0.218 58 D C 0.223 176.585 176.300 0.102 0.000 1.131 58 D CA -0.170 53.895 54.000 0.109 0.000 0.916 58 D CB 0.349 41.222 40.800 0.123 0.000 1.022 58 D HN 0.594 nan 8.370 nan 0.000 0.515 59 c N 3.266 121.921 118.600 0.092 0.000 2.435 59 c HA 0.198 4.766 4.570 -0.002 0.000 0.326 59 c C 0.707 174.850 174.090 0.089 0.000 1.328 59 c CA -0.293 56.100 56.329 0.107 0.000 1.741 59 c CB -1.677 40.910 42.510 0.128 0.000 1.998 59 c HN 0.527 nan 8.230 nan 0.000 0.585 60 T N 1.500 116.095 114.554 0.068 0.000 2.891 60 T HA -0.009 4.339 4.350 -0.002 0.000 0.296 60 T C 1.046 175.772 174.700 0.044 0.000 1.025 60 T CA 0.716 62.845 62.100 0.048 0.000 1.149 60 T CB 0.041 68.933 68.868 0.041 0.000 1.007 60 T HN 0.640 nan 8.240 nan 0.000 0.528 61 R N 1.020 121.536 120.500 0.027 0.000 3.946 61 R HA -0.215 4.123 4.340 -0.002 0.000 0.329 61 R C 1.458 177.774 176.300 0.026 0.000 1.209 61 R CA 1.064 57.170 56.100 0.011 0.000 0.909 61 R CB -2.211 28.088 30.300 -0.002 0.000 1.355 61 R HN 0.661 nan 8.270 nan 0.000 0.539 62 T N -1.309 113.282 114.554 0.063 0.000 2.896 62 T HA 0.091 4.440 4.350 -0.002 0.000 0.263 62 T C 1.426 176.172 174.700 0.077 0.000 1.050 62 T CA 1.691 63.862 62.100 0.118 0.000 1.140 62 T CB 0.106 69.097 68.868 0.206 0.000 0.877 62 T HN 0.733 nan 8.240 nan 0.000 0.457 63 G N -0.108 108.685 108.800 -0.011 0.000 2.159 63 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.227 63 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.227 63 G C -0.187 174.454 174.900 -0.433 0.000 0.986 63 G CA -0.254 44.725 45.100 -0.202 0.000 0.651 63 G HN 0.531 nan 8.290 nan 0.000 0.523 64 Y N 0.624 120.940 120.300 0.026 0.000 2.477 64 Y HA 0.676 5.224 4.550 -0.002 0.000 0.347 64 Y C 0.498 176.424 175.900 0.044 0.000 0.981 64 Y CA -0.260 57.863 58.100 0.037 0.000 1.033 64 Y CB 2.302 40.797 38.460 0.059 0.000 1.245 64 Y HN 0.466 nan 8.280 nan 0.000 0.455 65 S N 1.072 116.886 115.700 0.189 0.000 2.726 65 S HA 0.971 5.440 4.470 -0.002 0.000 0.308 65 S C -0.120 174.546 174.600 0.111 0.000 1.115 65 S CA -0.192 58.076 58.200 0.112 0.000 0.965 65 S CB 1.821 65.058 63.200 0.061 0.000 1.145 65 S HN 1.733 nan 8.310 nan 0.000 0.532 66 G N 1.078 109.917 108.800 0.064 0.000 2.629 66 G HA2 0.020 3.978 3.960 -0.002 0.000 0.686 66 G HA3 0.020 3.978 3.960 -0.002 0.000 0.686 66 G C -1.916 173.003 174.900 0.032 0.000 1.232 66 G CA -0.303 44.823 45.100 0.045 0.000 0.803 66 G HN 0.625 nan 8.290 nan 0.000 0.638 67 P HA -0.146 nan 4.420 nan 0.000 0.215 67 P C 1.263 178.575 177.300 0.022 0.000 1.157 67 P CA 1.651 64.728 63.100 -0.037 0.000 0.874 67 P CB 0.068 31.726 31.700 -0.071 0.000 0.790 68 N N -1.523 117.213 118.700 0.061 0.000 2.405 68 N HA 0.014 4.753 4.740 -0.002 0.000 0.175 68 N C 0.118 175.682 175.510 0.089 0.000 1.051 68 N CA 0.526 53.637 53.050 0.103 0.000 0.899 68 N CB -0.331 38.208 38.487 0.087 0.000 1.000 68 N HN 0.104 nan 8.380 nan 0.000 0.451 69 c N 0.465 119.120 118.600 0.092 0.000 4.478 69 c HA -0.065 4.504 4.570 -0.002 0.000 0.323 69 c C 0.874 175.011 174.090 0.080 0.000 1.096 69 c CA 0.327 56.735 56.329 0.132 0.000 2.444 69 c CB -2.806 39.795 42.510 0.153 0.000 1.238 69 c HN 0.568 nan 8.230 nan 0.000 0.673 70 T N -3.889 110.726 114.554 0.101 0.000 3.332 70 T HA 0.408 4.757 4.350 -0.002 0.000 0.304 70 T C -0.162 174.661 174.700 0.205 0.000 0.971 70 T CA -0.175 61.961 62.100 0.060 0.000 0.954 70 T CB 0.157 69.052 68.868 0.044 0.000 1.175 70 T HN 0.463 nan 8.240 nan 0.000 0.519 71 I N 4.126 124.872 120.570 0.293 0.000 2.412 71 I HA 0.407 4.576 4.170 -0.002 0.000 0.279 71 I C -2.580 173.692 176.117 0.258 0.000 1.063 71 I CA -3.180 58.258 61.300 0.231 0.000 1.193 71 I CB 0.715 38.788 38.000 0.121 0.000 1.370 71 I HN 0.003 nan 8.210 nan 0.000 0.479 72 P HA 0.134 nan 4.420 nan 0.000 0.268 72 P C 0.017 177.280 177.300 -0.062 0.000 1.205 72 P CA -0.043 63.039 63.100 -0.029 0.000 0.771 72 P CB 1.063 32.829 31.700 0.110 0.000 0.858 73 E N 1.032 121.148 120.200 -0.141 0.000 2.392 73 E HA 0.017 4.366 4.350 -0.002 0.000 0.259 73 E C 1.372 177.984 176.600 0.019 0.000 1.108 73 E CA -0.409 55.969 56.400 -0.037 0.000 0.916 73 E CB 0.401 30.091 29.700 -0.017 0.000 0.989 73 E HN 0.365 nan 8.360 nan 0.000 0.432 74 I N 1.258 121.852 120.570 0.040 0.000 2.145 74 I HA -0.308 3.861 4.170 -0.002 0.000 0.244 74 I C 1.378 177.510 176.117 0.026 0.000 1.075 74 I CA 1.811 63.107 61.300 -0.006 0.000 1.332 74 I CB -0.040 37.936 38.000 -0.040 0.000 1.033 74 I HN 0.637 nan 8.210 nan 0.000 0.410 75 W N 0.821 122.132 121.300 0.018 0.000 2.358 75 W HA -0.181 4.478 4.660 -0.002 0.000 0.303 75 W C 2.807 179.326 176.519 -0.001 0.000 1.208 75 W CA 2.256 59.611 57.345 0.016 0.000 1.274 75 W CB -1.205 28.244 29.460 -0.019 0.000 1.138 75 W HN 0.138 nan 8.180 nan 0.000 0.515 76 T N -1.297 113.332 114.554 0.125 0.000 2.674 76 T HA -0.322 4.027 4.350 -0.002 0.000 0.265 76 T C 1.263 175.976 174.700 0.022 0.000 1.039 76 T CA 1.409 63.489 62.100 -0.034 0.000 1.150 76 T CB -1.223 67.427 68.868 -0.363 0.000 0.864 76 T HN 0.332 nan 8.240 nan 0.000 0.427 77 W N 1.683 122.910 121.300 -0.122 0.000 2.301 77 W HA -0.203 4.455 4.660 -0.003 0.000 0.325 77 W C 2.035 178.503 176.519 -0.085 0.000 1.250 77 W CA 1.070 58.366 57.345 -0.081 0.000 1.261 77 W CB -0.896 28.515 29.460 -0.081 0.000 1.157 77 W HN 0.126 nan 8.180 nan 0.000 0.473 78 L N 1.215 122.476 121.223 0.064 0.000 2.013 78 L HA -0.235 4.104 4.340 -0.002 0.000 0.212 78 L C 2.813 179.536 176.870 -0.247 0.000 1.073 78 L CA 2.593 57.301 54.840 -0.219 0.000 0.753 78 L CB -1.035 40.953 42.059 -0.118 0.000 0.890 78 L HN 0.073 nan 8.230 nan 0.000 0.432 79 R N -1.421 119.017 120.500 -0.102 0.000 2.152 79 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 79 R C 1.975 178.213 176.300 -0.103 0.000 1.117 79 R CA 1.781 57.849 56.100 -0.054 0.000 0.981 79 R CB -0.171 30.153 30.300 0.040 0.000 0.870 79 R HN 0.665 nan 8.270 nan 0.000 0.451 80 T N -3.882 110.577 114.554 -0.158 0.000 3.040 80 T HA -0.032 4.316 4.350 -0.002 0.000 0.252 80 T C 1.815 176.365 174.700 -0.249 0.000 1.064 80 T CA 0.806 62.816 62.100 -0.150 0.000 1.110 80 T CB 0.053 68.877 68.868 -0.073 0.000 0.921 80 T HN 0.298 nan 8.240 nan 0.000 0.480 81 T N -0.192 114.087 114.554 -0.458 0.000 3.055 81 T HA 0.202 4.551 4.350 -0.002 0.000 0.265 81 T C 1.509 176.005 174.700 -0.340 0.000 1.111 81 T CA 0.308 62.113 62.100 -0.491 0.000 1.118 81 T CB -0.376 67.975 68.868 -0.861 0.000 0.909 81 T HN 0.245 nan 8.240 nan 0.000 0.501 82 L N -0.091 120.959 121.223 -0.289 0.000 2.664 82 L HA 0.453 4.791 4.340 -0.002 0.000 0.233 82 L C 1.123 177.909 176.870 -0.140 0.000 1.113 82 L CA -0.113 54.605 54.840 -0.203 0.000 0.896 82 L CB 0.111 42.061 42.059 -0.182 0.000 1.163 82 L HN 0.113 nan 8.230 nan 0.000 0.497 83 R N 2.011 122.439 120.500 -0.120 0.000 2.267 83 R HA 0.245 4.584 4.340 -0.002 0.000 0.319 83 R C -2.073 174.178 176.300 -0.081 0.000 1.067 83 R CA -1.398 54.662 56.100 -0.067 0.000 0.936 83 R CB 0.502 30.783 30.300 -0.031 0.000 1.006 83 R HN -0.029 nan 8.270 nan 0.000 0.452 84 P HA 0.048 nan 4.420 nan 0.000 0.274 84 P C -0.732 176.574 177.300 0.011 0.000 1.237 84 P CA -0.435 62.599 63.100 -0.110 0.000 0.793 84 P CB 1.035 32.685 31.700 -0.083 0.000 0.977 85 S N 0.749 116.464 115.700 0.024 0.000 2.593 85 S HA 0.190 4.659 4.470 -0.002 0.000 0.269 85 S C -1.692 173.017 174.600 0.180 0.000 1.334 85 S CA -0.835 57.420 58.200 0.091 0.000 1.015 85 S CB 0.027 63.271 63.200 0.074 0.000 0.912 85 S HN 0.238 nan 8.310 nan 0.000 0.541 86 P HA -0.070 nan 4.420 nan 0.000 0.215 86 P C 1.624 179.061 177.300 0.227 0.000 1.153 86 P CA 1.437 64.655 63.100 0.198 0.000 0.853 86 P CB -0.215 31.598 31.700 0.187 0.000 0.788 87 S N -1.085 114.757 115.700 0.236 0.000 2.381 87 S HA -0.239 4.230 4.470 -0.002 0.000 0.230 87 S C 1.695 176.437 174.600 0.237 0.000 1.052 87 S CA 1.543 59.882 58.200 0.231 0.000 1.068 87 S CB -1.351 61.983 63.200 0.223 0.000 0.918 87 S HN 0.155 nan 8.310 nan 0.000 0.448 88 F N 1.464 121.470 119.950 0.093 0.000 2.163 88 F HA 0.013 4.538 4.527 -0.003 0.000 0.297 88 F C 1.872 177.760 175.800 0.147 0.000 1.094 88 F CA 1.085 59.137 58.000 0.087 0.000 1.290 88 F CB -0.144 38.873 39.000 0.028 0.000 1.017 88 F HN 0.123 nan 8.300 nan 0.000 0.483 89 I N -0.884 119.831 120.570 0.241 0.000 2.286 89 I HA -0.292 3.876 4.170 -0.002 0.000 0.245 89 I C 2.549 178.681 176.117 0.024 0.000 1.104 89 I CA 1.349 62.722 61.300 0.122 0.000 1.397 89 I CB -1.005 37.084 38.000 0.148 0.000 1.072 89 I HN 0.226 nan 8.210 nan 0.000 0.417 90 H N 1.102 120.169 119.070 -0.006 0.000 2.352 90 H HA -0.276 4.279 4.556 -0.002 0.000 0.299 90 H C 2.237 177.535 175.328 -0.050 0.000 1.097 90 H CA 2.150 58.167 56.048 -0.053 0.000 1.311 90 H CB -0.159 29.498 29.762 -0.175 0.000 1.377 90 H HN 0.335 nan 8.280 nan 0.000 0.504 91 F N 0.644 120.485 119.950 -0.182 0.000 2.171 91 F HA -0.187 4.338 4.527 -0.003 0.000 0.300 91 F C 2.241 177.916 175.800 -0.208 0.000 1.090 91 F CA 0.671 58.550 58.000 -0.202 0.000 1.293 91 F CB -0.282 38.551 39.000 -0.278 0.000 1.013 91 F HN 0.108 nan 8.300 nan 0.000 0.486 92 L N 0.023 121.173 121.223 -0.121 0.000 2.046 92 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 92 L C 2.100 179.014 176.870 0.072 0.000 1.077 92 L CA 1.737 56.545 54.840 -0.053 0.000 0.747 92 L CB -1.073 40.972 42.059 -0.023 0.000 0.896 92 L HN 0.179 nan 8.230 nan 0.000 0.432 93 L N -1.743 119.313 121.223 -0.279 0.000 2.270 93 L HA -0.040 4.298 4.340 -0.002 0.000 0.210 93 L C 2.125 178.627 176.870 -0.614 0.000 1.104 93 L CA 1.159 55.552 54.840 -0.745 0.000 0.804 93 L CB -0.747 40.563 42.059 -1.247 0.000 0.937 93 L HN 0.328 nan 8.230 nan 0.000 0.450 94 T N -4.567 109.706 114.554 -0.467 0.000 3.065 94 T HA 0.107 4.455 4.350 -0.002 0.000 0.252 94 T C 0.764 175.059 174.700 -0.674 0.000 1.099 94 T CA 0.157 62.040 62.100 -0.361 0.000 1.063 94 T CB -0.126 68.450 68.868 -0.486 0.000 0.948 94 T HN 0.174 nan 8.240 nan 0.000 0.506 95 H N 0.463 119.075 119.070 -0.764 0.000 2.797 95 H HA 0.548 5.102 4.556 -0.002 0.000 0.362 95 H C 0.770 175.695 175.328 -0.672 0.000 1.183 95 H CA -0.242 55.294 56.048 -0.854 0.000 1.197 95 H CB 1.557 30.617 29.762 -1.170 0.000 1.835 95 H HN 0.476 nan 8.280 nan 0.000 0.567 96 G N 0.644 109.158 108.800 -0.477 0.000 2.880 96 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.686 96 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.686 96 G C 0.307 174.942 174.900 -0.441 0.000 1.505 96 G CA 0.610 45.491 45.100 -0.364 0.000 1.057 96 G HN 0.789 nan 8.290 nan 0.000 0.599 97 R N -0.085 120.256 120.500 -0.265 0.000 2.871 97 R HA 0.100 4.439 4.340 -0.002 0.000 0.176 97 R C 2.045 178.493 176.300 0.248 0.000 0.830 97 R CA 0.640 56.737 56.100 -0.005 0.000 1.160 97 R CB -0.401 29.911 30.300 0.020 0.000 1.614 97 R HN 0.573 nan 8.270 nan 0.000 0.596 98 W N 1.940 123.276 121.300 0.059 0.000 2.289 98 W HA -0.276 4.383 4.660 -0.003 0.000 0.331 98 W C 2.008 178.571 176.519 0.072 0.000 1.283 98 W CA 1.260 58.645 57.345 0.067 0.000 1.252 98 W CB -1.324 28.152 29.460 0.027 0.000 1.153 98 W HN 0.205 nan 8.180 nan 0.000 0.467 99 L N -0.788 120.537 121.223 0.171 0.000 2.051 99 L HA -0.221 4.118 4.340 -0.002 0.000 0.214 99 L C 2.219 179.034 176.870 -0.092 0.000 1.076 99 L CA 2.370 57.148 54.840 -0.104 0.000 0.758 99 L CB -0.880 40.946 42.059 -0.389 0.000 0.890 99 L HN 0.003 nan 8.230 nan 0.000 0.433 100 W N -0.402 120.953 121.300 0.091 0.000 2.453 100 W HA -0.082 4.578 4.660 -0.001 0.000 0.289 100 W C 2.340 178.971 176.519 0.187 0.000 1.215 100 W CA 0.835 58.249 57.345 0.115 0.000 1.297 100 W CB -0.280 29.244 29.460 0.106 0.000 1.113 100 W HN 0.194 nan 8.180 nan 0.000 0.551 101 D N -0.662 119.998 120.400 0.433 0.000 2.224 101 D HA -0.188 4.451 4.640 -0.002 0.000 0.205 101 D C 1.844 178.307 176.300 0.271 0.000 0.965 101 D CA 0.884 55.075 54.000 0.319 0.000 0.852 101 D CB -0.216 40.750 40.800 0.276 0.000 0.947 101 D HN -0.069 nan 8.370 nan 0.000 0.494 102 F N 0.590 120.614 119.950 0.122 0.000 2.051 102 F HA -0.185 4.340 4.527 -0.002 0.000 0.296 102 F C 2.209 178.043 175.800 0.057 0.000 1.122 102 F CA 0.995 59.030 58.000 0.059 0.000 1.201 102 F CB -0.845 38.164 39.000 0.014 0.000 0.978 102 F HN -0.148 nan 8.300 nan 0.000 0.472 103 V N 1.153 121.315 119.914 0.414 0.000 2.282 103 V HA -0.379 3.740 4.120 -0.002 0.000 0.249 103 V C 2.250 178.509 176.094 0.274 0.000 1.057 103 V CA 2.266 64.726 62.300 0.268 0.000 1.032 103 V CB -0.860 31.029 31.823 0.111 0.000 0.645 103 V HN 0.396 nan 8.190 nan 0.000 0.447 104 N N 0.355 119.228 118.700 0.288 0.000 2.334 104 N HA -0.132 4.607 4.740 -0.002 0.000 0.187 104 N C 1.425 177.021 175.510 0.145 0.000 1.016 104 N CA 1.522 54.701 53.050 0.215 0.000 0.879 104 N CB -0.231 38.381 38.487 0.208 0.000 0.965 104 N HN 0.551 nan 8.380 nan 0.000 0.438 105 A N 0.100 122.998 122.820 0.130 0.000 2.379 105 A HA 0.149 4.467 4.320 -0.002 0.000 0.236 105 A C 1.003 178.623 177.584 0.060 0.000 1.272 105 A CA 0.042 52.112 52.037 0.055 0.000 0.886 105 A CB -0.064 18.917 19.000 -0.031 0.000 0.962 105 A HN 0.338 nan 8.150 nan 0.000 0.504 106 T N -7.339 107.286 114.554 0.119 0.000 2.724 106 T HA 0.529 4.877 4.350 -0.002 0.000 0.274 106 T C 1.016 175.773 174.700 0.095 0.000 0.984 106 T CA 0.153 62.324 62.100 0.118 0.000 1.024 106 T CB 0.496 69.478 68.868 0.190 0.000 1.320 106 T HN 0.679 nan 8.240 nan 0.000 0.555 107 F N -0.531 119.468 119.950 0.081 0.000 2.502 107 F HA 0.256 4.782 4.527 -0.002 0.000 0.298 107 F C 2.205 178.046 175.800 0.068 0.000 1.111 107 F CA 0.587 58.625 58.000 0.063 0.000 1.445 107 F CB -1.296 37.734 39.000 0.050 0.000 1.081 107 F HN 0.617 nan 8.300 nan 0.000 0.558 108 I N -0.545 120.074 120.570 0.081 0.000 2.286 108 I HA -0.228 3.940 4.170 -0.002 0.000 0.248 108 I C 2.604 178.785 176.117 0.107 0.000 1.115 108 I CA 1.634 62.980 61.300 0.078 0.000 1.392 108 I CB -0.695 37.340 38.000 0.059 0.000 1.065 108 I HN 0.391 nan 8.210 nan 0.000 0.418 109 R N 1.384 121.961 120.500 0.129 0.000 2.115 109 R HA -0.256 4.082 4.340 -0.002 0.000 0.239 109 R C 1.859 178.223 176.300 0.107 0.000 1.133 109 R CA 2.595 58.781 56.100 0.143 0.000 0.935 109 R CB -0.372 30.008 30.300 0.133 0.000 0.853 109 R HN 0.305 nan 8.270 nan 0.000 0.433 110 D N -0.441 120.005 120.400 0.077 0.000 2.123 110 D HA -0.121 4.517 4.640 -0.002 0.000 0.196 110 D C 1.876 178.206 176.300 0.051 0.000 0.992 110 D CA 1.889 55.919 54.000 0.050 0.000 0.833 110 D CB -0.592 40.226 40.800 0.030 0.000 0.954 110 D HN 0.357 nan 8.370 nan 0.000 0.455 111 T N 1.258 115.847 114.554 0.058 0.000 2.652 111 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 111 T C 2.259 176.998 174.700 0.065 0.000 1.039 111 T CA 0.820 62.952 62.100 0.054 0.000 1.153 111 T CB -0.370 68.528 68.868 0.051 0.000 0.863 111 T HN 0.125 nan 8.240 nan 0.000 0.428 112 L N -0.252 121.024 121.223 0.088 0.000 2.044 112 L HA 0.001 4.340 4.340 -0.002 0.000 0.205 112 L C 2.654 179.586 176.870 0.103 0.000 1.075 112 L CA 0.856 55.761 54.840 0.108 0.000 0.747 112 L CB -0.552 41.603 42.059 0.160 0.000 0.903 112 L HN 0.218 nan 8.230 nan 0.000 0.435 113 M N 0.392 120.054 119.600 0.104 0.000 2.151 113 M HA -0.320 4.159 4.480 -0.002 0.000 0.256 113 M C 2.385 178.726 176.300 0.068 0.000 1.072 113 M CA 1.985 57.341 55.300 0.093 0.000 1.090 113 M CB -0.509 32.139 32.600 0.081 0.000 1.294 113 M HN 0.007 nan 8.290 nan 0.000 0.415 114 R N -0.660 119.867 120.500 0.045 0.000 2.103 114 R HA -0.206 4.133 4.340 -0.002 0.000 0.242 114 R C 2.073 178.396 176.300 0.038 0.000 1.142 114 R CA 1.908 58.022 56.100 0.023 0.000 0.960 114 R CB -0.615 29.694 30.300 0.015 0.000 0.858 114 R HN 0.427 nan 8.270 nan 0.000 0.439 115 L N 0.399 121.656 121.223 0.057 0.000 1.989 115 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 115 L C 2.299 179.214 176.870 0.075 0.000 1.071 115 L CA 1.554 56.433 54.840 0.065 0.000 0.749 115 L CB -0.883 41.220 42.059 0.074 0.000 0.890 115 L HN 0.041 nan 8.230 nan 0.000 0.431 116 V N -0.580 119.389 119.914 0.091 0.000 2.252 116 V HA -0.351 3.768 4.120 -0.002 0.000 0.249 116 V C 2.578 178.733 176.094 0.101 0.000 1.056 116 V CA 1.935 64.302 62.300 0.112 0.000 1.022 116 V CB -0.499 31.409 31.823 0.142 0.000 0.641 116 V HN 0.358 nan 8.190 nan 0.000 0.445 117 L N 0.339 121.608 121.223 0.077 0.000 1.970 117 L HA -0.208 4.130 4.340 -0.002 0.000 0.212 117 L C 2.850 179.761 176.870 0.069 0.000 1.071 117 L CA 2.892 57.766 54.840 0.056 0.000 0.751 117 L CB -1.522 40.525 42.059 -0.020 0.000 0.889 117 L HN 0.646 nan 8.230 nan 0.000 0.432 118 T N -3.629 110.955 114.554 0.049 0.000 2.674 118 T HA -0.172 4.177 4.350 -0.002 0.000 0.265 118 T C 1.930 176.677 174.700 0.079 0.000 1.039 118 T CA 1.385 63.530 62.100 0.075 0.000 1.150 118 T CB -1.086 67.814 68.868 0.054 0.000 0.864 118 T HN 0.047 nan 8.240 nan 0.000 0.427 119 V N 2.059 122.015 119.914 0.070 0.000 2.231 119 V HA -0.266 3.852 4.120 -0.002 0.000 0.250 119 V C 3.109 179.241 176.094 0.064 0.000 1.058 119 V CA 2.385 64.725 62.300 0.066 0.000 1.022 119 V CB -0.762 31.108 31.823 0.079 0.000 0.640 119 V HN 0.357 nan 8.190 nan 0.000 0.445 120 R N 0.971 121.522 120.500 0.084 0.000 2.088 120 R HA -0.126 4.213 4.340 -0.002 0.000 0.232 120 R C 2.590 178.916 176.300 0.043 0.000 1.136 120 R CA 1.997 58.146 56.100 0.081 0.000 0.926 120 R CB -0.981 29.386 30.300 0.112 0.000 0.837 120 R HN 0.714 nan 8.270 nan 0.000 0.429 121 S N 0.327 116.078 115.700 0.085 0.000 2.481 121 S HA -0.004 4.465 4.470 -0.002 0.000 0.231 121 S C 1.424 176.023 174.600 -0.001 0.000 0.996 121 S CA 0.709 58.955 58.200 0.076 0.000 0.942 121 S CB -0.252 63.103 63.200 0.257 0.000 0.768 121 S HN 0.257 nan 8.310 nan 0.000 0.520 122 N N 1.329 120.035 118.700 0.009 0.000 2.512 122 N HA 0.105 4.844 4.740 -0.002 0.000 0.183 122 N C 1.086 176.529 175.510 -0.112 0.000 1.073 122 N CA 0.440 53.464 53.050 -0.044 0.000 0.911 122 N CB -0.145 38.337 38.487 -0.008 0.000 0.964 122 N HN 0.379 nan 8.380 nan 0.000 0.447 123 L N 0.573 121.702 121.223 -0.156 0.000 2.478 123 L HA 0.097 4.436 4.340 -0.002 0.000 0.223 123 L C 0.351 177.008 176.870 -0.356 0.000 1.140 123 L CA 0.671 55.341 54.840 -0.283 0.000 0.842 123 L CB -0.173 41.656 42.059 -0.384 0.000 0.953 123 L HN -0.012 nan 8.230 nan 0.000 0.452 124 I N 2.207 122.611 120.570 -0.275 0.000 2.312 124 I HA 0.288 4.456 4.170 -0.002 0.000 0.290 124 I C -1.934 174.075 176.117 -0.180 0.000 1.008 124 I CA -2.574 58.578 61.300 -0.247 0.000 1.226 124 I CB 0.813 38.684 38.000 -0.215 0.000 1.371 124 I HN -0.146 nan 8.210 nan 0.000 0.468 125 P HA 0.167 nan 4.420 nan 0.000 0.269 125 P C -0.358 176.853 177.300 -0.148 0.000 1.209 125 P CA -0.205 62.800 63.100 -0.160 0.000 0.776 125 P CB 1.168 32.760 31.700 -0.181 0.000 0.876 126 S N 1.634 117.243 115.700 -0.151 0.000 2.614 126 S HA 0.392 4.860 4.470 -0.002 0.000 0.259 126 S C -2.741 171.785 174.600 -0.122 0.000 1.118 126 S CA -1.004 57.107 58.200 -0.149 0.000 1.065 126 S CB 0.203 63.269 63.200 -0.224 0.000 1.121 126 S HN 0.248 nan 8.310 nan 0.000 0.458 127 P HA 0.237 nan 4.420 nan 0.000 0.267 127 P C -2.555 174.704 177.300 -0.067 0.000 1.201 127 P CA -0.842 62.245 63.100 -0.022 0.000 0.775 127 P CB -0.399 31.316 31.700 0.026 0.000 0.854 128 P HA -0.013 nan 4.420 nan 0.000 0.271 128 P C 0.387 177.593 177.300 -0.156 0.000 1.233 128 P CA 0.104 63.129 63.100 -0.125 0.000 0.789 128 P CB 0.477 32.092 31.700 -0.142 0.000 0.951 129 T N -1.157 113.239 114.554 -0.264 0.000 3.610 129 T HA 0.183 4.531 4.350 -0.002 0.000 0.209 129 T C 0.618 175.130 174.700 -0.314 0.000 0.889 129 T CA 0.257 62.096 62.100 -0.435 0.000 1.469 129 T CB -0.749 67.576 68.868 -0.906 0.000 1.557 129 T HN 0.382 nan 8.240 nan 0.000 0.431 130 Y N 2.826 123.086 120.300 -0.066 0.000 2.519 130 Y HA 0.688 5.237 4.550 -0.002 0.000 0.324 130 Y C 0.457 176.288 175.900 -0.116 0.000 1.214 130 Y CA -1.388 56.648 58.100 -0.107 0.000 1.260 130 Y CB 0.834 39.254 38.460 -0.067 0.000 1.311 130 Y HN 0.592 nan 8.280 nan 0.000 0.505 131 N N -0.702 117.998 118.700 -0.000 0.000 3.102 131 N HA 0.195 4.933 4.740 -0.002 0.000 0.299 131 N C -0.045 175.432 175.510 -0.056 0.000 1.482 131 N CA -0.754 52.247 53.050 -0.081 0.000 0.785 131 N CB 0.325 38.618 38.487 -0.324 0.000 1.680 131 N HN 0.626 nan 8.380 nan 0.000 0.594 132 I N -0.622 119.937 120.570 -0.019 0.000 2.315 132 I HA -0.123 4.046 4.170 -0.002 0.000 0.251 132 I C 1.674 177.786 176.117 -0.009 0.000 1.125 132 I CA 2.139 63.439 61.300 -0.000 0.000 1.392 132 I CB -0.706 37.272 38.000 -0.037 0.000 1.065 132 I HN 0.715 nan 8.210 nan 0.000 0.424 133 A N -1.579 121.181 122.820 -0.100 0.000 1.956 133 A HA 0.104 4.423 4.320 -0.002 0.000 0.212 133 A C 0.609 178.026 177.584 -0.278 0.000 1.188 133 A CA 0.404 52.326 52.037 -0.192 0.000 0.675 133 A CB -0.304 18.531 19.000 -0.275 0.000 0.845 133 A HN 0.485 nan 8.150 nan 0.000 0.455 134 H N 0.508 119.462 119.070 -0.194 0.000 2.511 134 H HA 0.322 4.877 4.556 -0.002 0.000 0.328 134 H C -1.186 173.916 175.328 -0.377 0.000 1.044 134 H CA -0.979 54.799 56.048 -0.449 0.000 1.212 134 H CB 1.202 30.433 29.762 -0.885 0.000 1.428 134 H HN 0.177 nan 8.280 nan 0.000 0.483 135 D N 3.785 124.139 120.400 -0.077 0.000 2.690 135 D HA 0.084 4.722 4.640 -0.002 0.000 0.236 135 D C -0.207 175.914 176.300 -0.297 0.000 1.218 135 D CA 0.314 54.202 54.000 -0.187 0.000 0.829 135 D CB -0.215 40.555 40.800 -0.049 0.000 1.009 135 D HN 0.530 nan 8.370 nan 0.000 0.482 136 Y N -3.349 116.796 120.300 -0.258 0.000 2.702 136 Y HA 0.389 4.938 4.550 -0.002 0.000 0.336 136 Y C -0.960 175.103 175.900 0.272 0.000 1.203 136 Y CA -1.511 56.562 58.100 -0.045 0.000 1.072 136 Y CB 0.174 38.601 38.460 -0.055 0.000 1.327 136 Y HN -0.328 nan 8.280 nan 0.000 0.456 137 I N 3.080 123.867 120.570 0.361 0.000 2.588 137 I HA 0.460 4.628 4.170 -0.002 0.000 0.283 137 I C 0.310 176.503 176.117 0.127 0.000 1.119 137 I CA 0.941 62.347 61.300 0.177 0.000 1.419 137 I CB 1.044 39.133 38.000 0.149 0.000 1.394 137 I HN 0.768 nan 8.210 nan 0.000 0.562 138 S N 5.438 121.143 115.700 0.009 0.000 2.625 138 S HA 0.246 4.715 4.470 -0.002 0.000 0.271 138 S C 0.189 174.844 174.600 0.091 0.000 1.161 138 S CA -0.892 57.328 58.200 0.033 0.000 0.820 138 S CB 0.726 63.793 63.200 -0.222 0.000 1.137 138 S HN 0.777 nan 8.310 nan 0.000 0.470 139 W N 1.060 122.380 121.300 0.034 0.000 2.388 139 W HA -0.052 4.607 4.660 -0.002 0.000 0.294 139 W C 1.595 178.191 176.519 0.128 0.000 1.212 139 W CA 2.203 59.611 57.345 0.104 0.000 1.271 139 W CB -0.150 29.360 29.460 0.084 0.000 1.126 139 W HN 1.024 nan 8.180 nan 0.000 0.535 140 E N 0.222 120.498 120.200 0.126 0.000 2.150 140 E HA -0.187 4.161 4.350 -0.002 0.000 0.193 140 E C 2.221 178.762 176.600 -0.098 0.000 0.985 140 E CA 1.796 58.243 56.400 0.079 0.000 0.814 140 E CB -0.547 29.287 29.700 0.223 0.000 0.752 140 E HN -0.000 nan 8.360 nan 0.000 0.466 141 S N -1.335 114.300 115.700 -0.109 0.000 2.414 141 S HA -0.046 4.423 4.470 -0.002 0.000 0.227 141 S C 1.566 176.027 174.600 -0.232 0.000 1.022 141 S CA 0.688 58.762 58.200 -0.209 0.000 0.958 141 S CB -0.476 62.636 63.200 -0.147 0.000 0.797 141 S HN 0.454 nan 8.310 nan 0.000 0.493 142 F N 2.025 121.720 119.950 -0.424 0.000 2.084 142 F HA 0.034 4.559 4.527 -0.002 0.000 0.296 142 F C 2.606 178.094 175.800 -0.520 0.000 1.111 142 F CA 1.923 59.600 58.000 -0.539 0.000 1.224 142 F CB -1.008 37.489 39.000 -0.839 0.000 0.991 142 F HN 0.293 nan 8.300 nan 0.000 0.471 143 S N -0.026 115.233 115.700 -0.735 0.000 2.395 143 S HA -0.105 4.363 4.470 -0.002 0.000 0.225 143 S C 1.100 175.523 174.600 -0.294 0.000 1.027 143 S CA 0.473 58.316 58.200 -0.596 0.000 0.965 143 S CB -0.762 62.242 63.200 -0.326 0.000 0.812 143 S HN 0.410 nan 8.310 nan 0.000 0.482 144 N N 2.465 121.077 118.700 -0.146 0.000 2.663 144 N HA 0.095 4.834 4.740 -0.002 0.000 0.250 144 N C 1.022 176.592 175.510 0.099 0.000 1.129 144 N CA 0.146 53.231 53.050 0.058 0.000 0.995 144 N CB 1.114 39.762 38.487 0.269 0.000 1.324 144 N HN 0.324 nan 8.380 nan 0.000 0.512 145 V N 0.746 120.676 119.914 0.026 0.000 3.026 145 V HA -0.077 4.042 4.120 -0.002 0.000 0.265 145 V C 1.733 177.963 176.094 0.226 0.000 1.121 145 V CA 1.063 63.427 62.300 0.107 0.000 1.142 145 V CB -0.715 31.172 31.823 0.108 0.000 0.730 145 V HN 0.382 nan 8.190 nan 0.000 0.503 146 S N -0.916 114.866 115.700 0.136 0.000 2.547 146 S HA 0.111 4.580 4.470 -0.002 0.000 0.235 146 S C 0.375 174.968 174.600 -0.011 0.000 0.980 146 S CA 0.444 58.672 58.200 0.046 0.000 0.941 146 S CB -0.518 62.703 63.200 0.034 0.000 0.763 146 S HN 0.759 nan 8.310 nan 0.000 0.532 147 Y N 0.252 120.522 120.300 -0.050 0.000 2.334 147 Y HA 0.352 4.900 4.550 -0.002 0.000 0.328 147 Y C 0.053 175.908 175.900 -0.075 0.000 1.130 147 Y CA -1.213 56.745 58.100 -0.237 0.000 1.163 147 Y CB 0.431 38.738 38.460 -0.255 0.000 1.207 147 Y HN 0.025 nan 8.280 nan 0.000 0.471 148 Y N 1.248 121.599 120.300 0.086 0.000 2.511 148 Y HA 0.056 4.605 4.550 -0.002 0.000 0.332 148 Y C 1.009 176.936 175.900 0.045 0.000 1.177 148 Y CA -0.197 57.971 58.100 0.113 0.000 1.422 148 Y CB 0.533 39.020 38.460 0.045 0.000 1.271 148 Y HN 0.573 nan 8.280 nan 0.000 0.550 149 T N 3.562 118.229 114.554 0.189 0.000 2.771 149 T HA 0.703 5.051 4.350 -0.002 0.000 0.290 149 T C -0.642 174.107 174.700 0.081 0.000 1.005 149 T CA -0.726 61.409 62.100 0.059 0.000 0.944 149 T CB 0.443 69.301 68.868 -0.017 0.000 1.147 149 T HN 0.773 nan 8.240 nan 0.000 0.534 150 R N 0.997 121.537 120.500 0.067 0.000 2.566 150 R HA 0.440 4.778 4.340 -0.002 0.000 0.271 150 R C 0.188 176.565 176.300 0.129 0.000 1.071 150 R CA -0.840 55.329 56.100 0.116 0.000 0.915 150 R CB 0.519 30.897 30.300 0.129 0.000 1.228 150 R HN 0.352 nan 8.270 nan 0.000 0.449 151 I N 1.568 122.270 120.570 0.219 0.000 2.277 151 I HA 0.051 4.220 4.170 -0.002 0.000 0.243 151 I C 0.974 177.172 176.117 0.136 0.000 1.094 151 I CA 0.756 62.154 61.300 0.164 0.000 1.393 151 I CB -0.579 37.594 38.000 0.288 0.000 1.078 151 I HN 0.576 nan 8.210 nan 0.000 0.417 152 L N 2.339 123.664 121.223 0.170 0.000 2.325 152 L HA 0.290 4.629 4.340 -0.002 0.000 0.279 152 L C -2.087 174.884 176.870 0.169 0.000 1.054 152 L CA -1.635 53.219 54.840 0.025 0.000 0.804 152 L CB 1.339 43.119 42.059 -0.466 0.000 1.200 152 L HN -0.094 nan 8.230 nan 0.000 0.436 153 P HA 0.036 nan 4.420 nan 0.000 0.271 153 P C -0.706 176.626 177.300 0.053 0.000 1.244 153 P CA -0.462 62.669 63.100 0.051 0.000 0.793 153 P CB 0.448 32.058 31.700 -0.150 0.000 0.984 154 S N -0.627 115.102 115.700 0.049 0.000 2.580 154 S HA 0.174 4.643 4.470 -0.002 0.000 0.274 154 S C 0.189 174.845 174.600 0.093 0.000 1.329 154 S CA -0.766 57.478 58.200 0.074 0.000 1.036 154 S CB -0.165 63.074 63.200 0.066 0.000 0.919 154 S HN 0.220 nan 8.310 nan 0.000 0.515 155 V N 4.464 124.454 119.914 0.127 0.000 2.475 155 V HA 0.117 4.235 4.120 -0.002 0.000 0.292 155 V C -1.889 174.258 176.094 0.089 0.000 1.003 155 V CA -0.980 61.419 62.300 0.166 0.000 1.120 155 V CB -0.928 31.001 31.823 0.177 0.000 0.937 155 V HN 0.772 nan 8.190 nan 0.000 0.476 156 P HA 0.042 nan 4.420 nan 0.000 0.264 156 P C 0.801 178.111 177.300 0.016 0.000 1.179 156 P CA 0.124 63.236 63.100 0.020 0.000 0.763 156 P CB 0.408 32.096 31.700 -0.019 0.000 0.806 157 R N 2.024 122.539 120.500 0.023 0.000 2.328 157 R HA -0.085 4.254 4.340 -0.002 0.000 0.207 157 R C 0.428 176.735 176.300 0.012 0.000 1.056 157 R CA 1.099 57.214 56.100 0.025 0.000 1.016 157 R CB -0.257 30.064 30.300 0.034 0.000 0.872 157 R HN 0.623 nan 8.270 nan 0.000 0.471 158 D N -1.091 119.308 120.400 -0.002 0.000 2.525 158 D HA 0.039 4.678 4.640 -0.002 0.000 0.229 158 D C -0.051 176.232 176.300 -0.030 0.000 1.202 158 D CA -0.332 53.663 54.000 -0.010 0.000 0.828 158 D CB -0.455 40.341 40.800 -0.007 0.000 1.008 158 D HN -0.073 nan 8.370 nan 0.000 0.493 159 c N 0.923 119.500 118.600 -0.039 0.000 2.364 159 c HA 0.359 4.927 4.570 -0.002 0.000 0.356 159 c C -0.631 173.425 174.090 -0.057 0.000 1.201 159 c CA -0.975 55.307 56.329 -0.078 0.000 2.227 159 c CB 1.768 44.216 42.510 -0.104 0.000 2.387 159 c HN 0.185 nan 8.230 nan 0.000 0.546 160 P HA -0.024 nan 4.420 nan 0.000 0.214 160 P C 0.496 177.782 177.300 -0.022 0.000 1.162 160 P CA 1.295 64.367 63.100 -0.047 0.000 0.879 160 P CB -0.083 31.577 31.700 -0.067 0.000 0.786 161 T N -4.872 109.666 114.554 -0.027 0.000 2.918 161 T HA 0.361 4.709 4.350 -0.002 0.000 0.286 161 T C -2.065 172.656 174.700 0.035 0.000 1.026 161 T CA -2.275 59.834 62.100 0.016 0.000 1.031 161 T CB 1.703 70.592 68.868 0.035 0.000 1.046 161 T HN -0.130 nan 8.240 nan 0.000 0.479 162 P HA 0.001 nan 4.420 nan 0.000 0.228 162 P C 0.926 178.289 177.300 0.105 0.000 1.151 162 P CA 0.831 63.979 63.100 0.079 0.000 0.770 162 P CB 0.089 31.844 31.700 0.091 0.000 0.786 163 M N -1.944 117.727 119.600 0.118 0.000 2.346 163 M HA 0.301 4.780 4.480 -0.002 0.000 0.280 163 M C 1.140 177.554 176.300 0.190 0.000 1.075 163 M CA 0.315 55.710 55.300 0.158 0.000 0.989 163 M CB 0.765 33.463 32.600 0.163 0.000 1.447 163 M HN 0.065 nan 8.290 nan 0.000 0.511 164 G N 0.765 109.620 108.800 0.091 0.000 1.954 164 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.169 164 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.169 164 G C 0.430 175.226 174.900 -0.174 0.000 1.013 164 G CA 0.466 45.540 45.100 -0.043 0.000 1.258 164 G HN 0.219 nan 8.290 nan 0.000 0.442 165 T N -1.264 113.177 114.554 -0.188 0.000 3.028 165 T HA 0.364 4.712 4.350 -0.002 0.000 0.250 165 T C 0.755 175.428 174.700 -0.045 0.000 0.979 165 T CA 0.825 62.809 62.100 -0.194 0.000 1.004 165 T CB 0.253 68.900 68.868 -0.369 0.000 1.120 165 T HN 0.484 nan 8.240 nan 0.000 0.482 166 K N 2.356 122.761 120.400 0.008 0.000 2.295 166 K HA 0.540 4.859 4.320 -0.002 0.000 0.270 166 K C 0.940 177.592 176.600 0.087 0.000 1.011 166 K CA 0.710 57.033 56.287 0.060 0.000 0.953 166 K CB 0.554 33.101 32.500 0.078 0.000 0.956 166 K HN 0.661 nan 8.250 nan 0.000 0.477 167 G N 1.543 110.408 108.800 0.108 0.000 2.466 167 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.316 167 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.316 167 G C -1.210 173.760 174.900 0.118 0.000 1.270 167 G CA -0.748 44.440 45.100 0.146 0.000 0.982 167 G HN 0.461 nan 8.290 nan 0.000 0.506 168 K N -0.065 120.415 120.400 0.132 0.000 2.185 168 K HA 0.567 4.885 4.320 -0.002 0.000 0.240 168 K C 1.341 177.987 176.600 0.077 0.000 0.983 168 K CA -0.941 55.401 56.287 0.091 0.000 0.873 168 K CB 1.277 33.825 32.500 0.080 0.000 1.118 168 K HN 0.314 nan 8.250 nan 0.000 0.441 169 K N 0.797 121.229 120.400 0.052 0.000 2.074 169 K HA -0.182 4.136 4.320 -0.002 0.000 0.209 169 K C 0.291 176.919 176.600 0.047 0.000 1.048 169 K CA 1.527 57.839 56.287 0.042 0.000 0.926 169 K CB 0.103 32.620 32.500 0.028 0.000 0.713 169 K HN 0.517 nan 8.250 nan 0.000 0.444 170 Q N 0.501 120.327 119.800 0.043 0.000 2.316 170 Q HA 0.299 4.637 4.340 -0.002 0.000 0.264 170 Q C -0.784 175.248 176.000 0.053 0.000 0.987 170 Q CA -0.415 55.412 55.803 0.040 0.000 0.852 170 Q CB 1.339 30.087 28.738 0.016 0.000 1.287 170 Q HN 0.071 nan 8.270 nan 0.000 0.448 171 L N 4.712 125.980 121.223 0.075 0.000 2.473 171 L HA 0.230 4.569 4.340 -0.002 0.000 0.268 171 L C -1.948 174.927 176.870 0.009 0.000 1.215 171 L CA -1.619 53.275 54.840 0.089 0.000 0.823 171 L CB 0.199 42.347 42.059 0.147 0.000 1.099 171 L HN 0.545 nan 8.230 nan 0.000 0.483 172 P HA -0.019 nan 4.420 nan 0.000 0.268 172 P C -0.973 176.337 177.300 0.017 0.000 1.205 172 P CA -0.329 62.720 63.100 -0.085 0.000 0.771 172 P CB 0.324 31.886 31.700 -0.231 0.000 0.858 173 D N 2.074 122.497 120.400 0.039 0.000 2.581 173 D HA -0.045 4.593 4.640 -0.002 0.000 0.238 173 D C 1.217 177.595 176.300 0.131 0.000 1.145 173 D CA 0.486 54.530 54.000 0.074 0.000 0.866 173 D CB 0.581 41.408 40.800 0.045 0.000 1.151 173 D HN 0.325 nan 8.370 nan 0.000 0.500 174 A N 4.119 127.000 122.820 0.102 0.000 1.877 174 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 174 A C 2.159 179.809 177.584 0.109 0.000 1.186 174 A CA 2.301 54.402 52.037 0.106 0.000 0.620 174 A CB -1.223 17.831 19.000 0.091 0.000 0.822 174 A HN 0.713 nan 8.150 nan 0.000 0.443 175 E N -1.295 118.969 120.200 0.106 0.000 2.153 175 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 175 E C 1.834 178.501 176.600 0.110 0.000 0.988 175 E CA 1.525 57.984 56.400 0.098 0.000 0.811 175 E CB -0.880 28.875 29.700 0.090 0.000 0.746 175 E HN 0.726 nan 8.360 nan 0.000 0.466 176 F N 0.047 119.985 119.950 -0.020 0.000 2.163 176 F HA 0.063 4.589 4.527 -0.002 0.000 0.297 176 F C 2.105 177.866 175.800 -0.065 0.000 1.094 176 F CA 1.075 59.040 58.000 -0.058 0.000 1.290 176 F CB -0.167 38.795 39.000 -0.063 0.000 1.017 176 F HN 0.212 nan 8.300 nan 0.000 0.483 177 L N -0.269 120.981 121.223 0.045 0.000 2.083 177 L HA -0.167 4.171 4.340 -0.002 0.000 0.209 177 L C 2.503 179.400 176.870 0.045 0.000 1.083 177 L CA 1.702 56.595 54.840 0.089 0.000 0.752 177 L CB -1.267 40.886 42.059 0.156 0.000 0.899 177 L HN 0.088 nan 8.230 nan 0.000 0.433 178 S N -0.759 114.947 115.700 0.009 0.000 2.338 178 S HA -0.180 4.288 4.470 -0.002 0.000 0.218 178 S C 2.321 176.871 174.600 -0.084 0.000 1.032 178 S CA 1.516 59.719 58.200 0.005 0.000 0.999 178 S CB -0.385 62.835 63.200 0.033 0.000 0.905 178 S HN 0.584 nan 8.310 nan 0.000 0.439 179 R N 1.111 121.523 120.500 -0.147 0.000 2.115 179 R HA 0.065 4.404 4.340 -0.002 0.000 0.230 179 R C 2.301 178.404 176.300 -0.328 0.000 1.111 179 R CA 1.857 57.848 56.100 -0.181 0.000 0.976 179 R CB -1.688 28.533 30.300 -0.132 0.000 0.870 179 R HN 0.545 nan 8.270 nan 0.000 0.445 180 R N -0.733 119.402 120.500 -0.607 0.000 2.161 180 R HA 0.304 4.642 4.340 -0.002 0.000 0.213 180 R C 2.021 177.823 176.300 -0.829 0.000 1.055 180 R CA 1.478 57.038 56.100 -0.900 0.000 0.996 180 R CB -0.626 28.765 30.300 -1.515 0.000 0.901 180 R HN 0.669 nan 8.270 nan 0.000 0.456 181 F N -1.454 118.370 119.950 -0.209 0.000 2.667 181 F HA 0.327 4.852 4.527 -0.002 0.000 0.288 181 F C 1.742 177.468 175.800 -0.124 0.000 1.086 181 F CA -0.034 57.870 58.000 -0.159 0.000 1.297 181 F CB 0.773 39.676 39.000 -0.161 0.000 1.059 181 F HN -0.064 nan 8.300 nan 0.000 0.624 182 L N -0.255 120.995 121.223 0.045 0.000 2.672 182 L HA 0.233 4.572 4.340 -0.002 0.000 0.236 182 L C 0.061 176.935 176.870 0.008 0.000 1.092 182 L CA -0.210 54.641 54.840 0.018 0.000 0.887 182 L CB 0.358 42.425 42.059 0.013 0.000 1.168 182 L HN -0.005 nan 8.230 nan 0.000 0.502 183 L N 2.055 123.266 121.223 -0.020 0.000 2.513 183 L HA 0.022 4.361 4.340 -0.002 0.000 0.272 183 L C 0.880 177.753 176.870 0.005 0.000 1.187 183 L CA 0.458 55.293 54.840 -0.008 0.000 0.895 183 L CB 0.111 42.148 42.059 -0.037 0.000 1.147 183 L HN 0.133 nan 8.230 nan 0.000 0.483 184 R N 4.087 124.610 120.500 0.038 0.000 2.404 184 R HA 0.077 4.415 4.340 -0.002 0.000 0.315 184 R C 0.553 176.882 176.300 0.048 0.000 1.032 184 R CA -0.072 56.062 56.100 0.058 0.000 0.992 184 R CB 0.451 30.812 30.300 0.103 0.000 0.959 184 R HN 0.785 nan 8.270 nan 0.000 0.428 185 R N 3.441 123.958 120.500 0.028 0.000 2.009 185 R HA 0.107 4.446 4.340 -0.002 0.000 0.213 185 R C 0.228 176.557 176.300 0.049 0.000 1.297 185 R CA 1.875 57.986 56.100 0.019 0.000 1.008 185 R CB -0.411 29.886 30.300 -0.005 0.000 0.852 185 R HN 0.567 nan 8.270 nan 0.000 0.475 186 K N 1.180 121.609 120.400 0.047 0.000 2.118 186 K HA 0.253 4.571 4.320 -0.002 0.000 0.267 186 K C -0.665 176.012 176.600 0.129 0.000 0.991 186 K CA -0.620 55.714 56.287 0.079 0.000 0.916 186 K CB -0.154 32.373 32.500 0.045 0.000 1.041 186 K HN 0.295 nan 8.250 nan 0.000 0.455 187 F N 1.970 121.917 119.950 -0.004 0.000 2.571 187 F HA 0.331 4.857 4.527 -0.002 0.000 0.384 187 F C -0.011 175.775 175.800 -0.025 0.000 1.058 187 F CA -0.349 57.644 58.000 -0.012 0.000 1.200 187 F CB 0.161 39.152 39.000 -0.014 0.000 1.077 187 F HN 0.445 nan 8.300 nan 0.000 0.558 188 I N 9.331 129.607 120.570 -0.489 0.000 2.337 188 I HA 0.256 4.425 4.170 -0.002 0.000 0.285 188 I C -2.087 173.543 176.117 -0.812 0.000 1.041 188 I CA -2.173 58.833 61.300 -0.491 0.000 1.199 188 I CB 0.921 38.770 38.000 -0.252 0.000 1.370 188 I HN 0.417 nan 8.210 nan 0.000 0.470 189 P HA 0.073 nan 4.420 nan 0.000 0.276 189 P C -0.738 176.322 177.300 -0.399 0.000 1.244 189 P CA -0.359 62.302 63.100 -0.733 0.000 0.801 189 P CB 0.704 32.145 31.700 -0.433 0.000 1.006 190 D N 2.454 122.669 120.400 -0.308 0.000 2.434 190 D HA 0.020 4.659 4.640 -0.002 0.000 0.252 190 D C -1.363 174.804 176.300 -0.221 0.000 1.185 190 D CA -1.310 52.533 54.000 -0.262 0.000 0.886 190 D CB 0.198 40.841 40.800 -0.262 0.000 1.148 190 D HN 0.144 nan 8.370 nan 0.000 0.483 191 P HA -0.115 nan 4.420 nan 0.000 0.222 191 P C 0.567 177.767 177.300 -0.166 0.000 1.147 191 P CA 1.006 64.006 63.100 -0.167 0.000 0.790 191 P CB 0.171 31.783 31.700 -0.147 0.000 0.780 192 Q N -1.346 118.329 119.800 -0.210 0.000 2.360 192 Q HA 0.235 4.574 4.340 -0.002 0.000 0.202 192 Q C 1.089 176.978 176.000 -0.184 0.000 0.915 192 Q CA 0.516 56.188 55.803 -0.219 0.000 0.943 192 Q CB -0.137 28.424 28.738 -0.296 0.000 1.064 192 Q HN 0.249 nan 8.270 nan 0.000 0.511 193 G N 1.205 109.919 108.800 -0.143 0.000 2.179 193 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.260 193 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.260 193 G C 0.325 175.207 174.900 -0.030 0.000 0.977 193 G CA 0.295 45.357 45.100 -0.063 0.000 0.641 193 G HN 0.328 nan 8.290 nan 0.000 0.533 194 T N 1.752 116.224 114.554 -0.136 0.000 2.946 194 T HA 0.375 4.724 4.350 -0.002 0.000 0.312 194 T C 0.768 175.465 174.700 -0.005 0.000 1.066 194 T CA 0.948 62.953 62.100 -0.158 0.000 1.138 194 T CB 0.744 69.369 68.868 -0.406 0.000 1.014 194 T HN 0.920 nan 8.240 nan 0.000 0.544 195 N N 1.784 120.553 118.700 0.115 0.000 2.741 195 N HA 0.348 5.087 4.740 -0.002 0.000 0.310 195 N C 0.797 176.421 175.510 0.190 0.000 1.295 195 N CA -1.202 51.955 53.050 0.178 0.000 0.893 195 N CB 0.373 39.014 38.487 0.257 0.000 1.247 195 N HN 0.389 nan 8.380 nan 0.000 0.596 196 L N -1.035 120.288 121.223 0.166 0.000 2.156 196 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 196 L C 2.165 179.135 176.870 0.166 0.000 1.095 196 L CA 0.994 55.828 54.840 -0.011 0.000 0.770 196 L CB -0.374 41.654 42.059 -0.052 0.000 0.914 196 L HN 0.578 nan 8.230 nan 0.000 0.439 197 M N -0.182 119.695 119.600 0.461 0.000 2.149 197 M HA -0.278 4.200 4.480 -0.002 0.000 0.261 197 M C 2.029 178.803 176.300 0.791 0.000 1.064 197 M CA 1.939 57.637 55.300 0.663 0.000 1.102 197 M CB -0.489 32.451 32.600 0.566 0.000 1.369 197 M HN 0.175 nan 8.290 nan 0.000 0.408 198 F N 0.167 120.440 119.950 0.539 0.000 2.060 198 F HA -0.079 4.446 4.527 -0.002 0.000 0.295 198 F C 2.141 178.030 175.800 0.148 0.000 1.120 198 F CA 1.789 59.916 58.000 0.212 0.000 1.205 198 F CB -0.854 38.068 39.000 -0.131 0.000 0.986 198 F HN 0.206 nan 8.300 nan 0.000 0.470 199 A N 0.776 123.829 122.820 0.388 0.000 1.881 199 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 199 A C 2.043 179.625 177.584 -0.003 0.000 1.215 199 A CA 2.432 54.547 52.037 0.130 0.000 0.648 199 A CB -1.733 17.155 19.000 -0.188 0.000 0.832 199 A HN 0.481 nan 8.150 nan 0.000 0.455 200 F N -1.661 118.359 119.950 0.118 0.000 2.269 200 F HA -0.029 4.497 4.527 -0.002 0.000 0.301 200 F C 1.976 177.670 175.800 -0.176 0.000 1.082 200 F CA 0.649 58.656 58.000 0.012 0.000 1.360 200 F CB -0.916 38.127 39.000 0.073 0.000 1.041 200 F HN 0.348 nan 8.300 nan 0.000 0.512 201 F N 0.533 120.384 119.950 -0.165 0.000 2.051 201 F HA -0.161 4.365 4.527 -0.002 0.000 0.296 201 F C 2.469 178.142 175.800 -0.211 0.000 1.122 201 F CA 1.450 59.172 58.000 -0.463 0.000 1.201 201 F CB -0.546 38.392 39.000 -0.104 0.000 0.978 201 F HN -0.067 nan 8.300 nan 0.000 0.472 202 A N 0.037 122.960 122.820 0.173 0.000 1.869 202 A HA -0.365 3.953 4.320 -0.002 0.000 0.218 202 A C 2.155 179.734 177.584 -0.009 0.000 1.203 202 A CA 2.283 54.456 52.037 0.226 0.000 0.638 202 A CB -1.397 17.759 19.000 0.260 0.000 0.831 202 A HN 0.621 nan 8.150 nan 0.000 0.450 203 Q N -1.670 118.074 119.800 -0.093 0.000 2.014 203 Q HA -0.320 4.019 4.340 -0.002 0.000 0.207 203 Q C 2.068 177.813 176.000 -0.426 0.000 0.993 203 Q CA 2.411 58.023 55.803 -0.319 0.000 0.850 203 Q CB -0.331 28.242 28.738 -0.274 0.000 0.916 203 Q HN 0.898 nan 8.270 nan 0.000 0.417 204 H N -0.502 118.303 119.070 -0.442 0.000 2.252 204 H HA -0.233 4.322 4.556 -0.002 0.000 0.292 204 H C 1.733 176.913 175.328 -0.247 0.000 1.082 204 H CA 2.480 58.251 56.048 -0.463 0.000 1.229 204 H CB -0.768 28.655 29.762 -0.565 0.000 1.353 204 H HN 0.366 nan 8.280 nan 0.000 0.488 205 F N 1.286 120.952 119.950 -0.472 0.000 2.043 205 F HA -0.265 4.261 4.527 -0.002 0.000 0.297 205 F C 2.754 178.017 175.800 -0.894 0.000 1.121 205 F CA 2.742 60.387 58.000 -0.593 0.000 1.199 205 F CB -1.207 37.590 39.000 -0.338 0.000 0.968 205 F HN 0.417 nan 8.300 nan 0.000 0.478 206 T N -2.918 111.020 114.554 -1.028 0.000 3.007 206 T HA -0.202 4.147 4.350 -0.002 0.000 0.270 206 T C 1.614 175.414 174.700 -1.500 0.000 1.107 206 T CA 1.636 62.726 62.100 -1.683 0.000 1.118 206 T CB -1.100 67.134 68.868 -1.057 0.000 0.889 206 T HN 0.602 nan 8.240 nan 0.000 0.506 207 H N 1.269 119.756 119.070 -0.972 0.000 2.547 207 H HA 0.119 4.674 4.556 -0.002 0.000 0.274 207 H C 2.248 177.178 175.328 -0.664 0.000 1.024 207 H CA 0.500 56.198 56.048 -0.584 0.000 1.155 207 H CB 0.226 29.942 29.762 -0.078 0.000 1.344 207 H HN 0.734 nan 8.280 nan 0.000 0.598 208 Q N 0.356 119.563 119.800 -0.988 0.000 2.408 208 Q HA -0.017 4.322 4.340 -0.002 0.000 0.205 208 Q C 0.706 176.356 176.000 -0.583 0.000 0.919 208 Q CA 0.534 55.885 55.803 -0.753 0.000 0.932 208 Q CB 0.046 28.226 28.738 -0.931 0.000 1.058 208 Q HN 0.493 nan 8.270 nan 0.000 0.517 209 F N -2.765 116.770 119.950 -0.691 0.000 2.767 209 F HA 0.488 5.014 4.527 -0.002 0.000 0.323 209 F C -0.361 175.095 175.800 -0.574 0.000 1.091 209 F CA -1.148 56.463 58.000 -0.648 0.000 1.192 209 F CB 0.566 39.161 39.000 -0.674 0.000 1.056 209 F HN -0.216 nan 8.300 nan 0.000 0.571 210 F N 3.284 123.022 119.950 -0.353 0.000 2.311 210 F HA 0.512 5.037 4.527 -0.002 0.000 0.371 210 F C -0.163 175.464 175.800 -0.288 0.000 1.083 210 F CA -1.601 56.268 58.000 -0.218 0.000 1.113 210 F CB 1.024 39.785 39.000 -0.399 0.000 1.349 210 F HN -0.095 nan 8.300 nan 0.000 0.470 211 K N 2.238 122.630 120.400 -0.013 0.000 2.687 211 K HA 0.297 4.616 4.320 -0.002 0.000 0.197 211 K C -0.410 176.160 176.600 -0.050 0.000 1.049 211 K CA -0.359 55.869 56.287 -0.099 0.000 1.030 211 K CB 1.264 33.669 32.500 -0.158 0.000 1.261 211 K HN 0.378 nan 8.250 nan 0.000 0.565 212 T N 0.917 115.496 114.554 0.042 0.000 2.919 212 T HA 0.051 4.399 4.350 -0.002 0.000 0.302 212 T C 0.598 175.299 174.700 0.000 0.000 1.031 212 T CA 0.034 62.179 62.100 0.075 0.000 1.127 212 T CB 1.015 69.991 68.868 0.180 0.000 0.952 212 T HN 0.211 nan 8.240 nan 0.000 0.540 213 S N 1.669 117.365 115.700 -0.007 0.000 2.516 213 S HA 0.231 4.699 4.470 -0.002 0.000 0.282 213 S C 1.651 176.247 174.600 -0.007 0.000 1.286 213 S CA -0.386 57.800 58.200 -0.023 0.000 1.066 213 S CB 0.501 63.672 63.200 -0.048 0.000 0.884 213 S HN 0.894 nan 8.310 nan 0.000 0.491 214 G N 3.432 112.221 108.800 -0.018 0.000 2.572 214 G HA2 -0.095 3.863 3.960 -0.002 0.000 0.216 214 G HA3 -0.095 3.863 3.960 -0.002 0.000 0.216 214 G C 1.369 176.254 174.900 -0.025 0.000 1.133 214 G CA 0.246 45.339 45.100 -0.012 0.000 0.791 214 G HN 0.681 nan 8.290 nan 0.000 0.538 215 K N -0.213 120.157 120.400 -0.050 0.000 2.157 215 K HA 0.258 4.576 4.320 -0.002 0.000 0.207 215 K C 2.308 178.829 176.600 -0.130 0.000 1.030 215 K CA 0.083 56.325 56.287 -0.076 0.000 0.965 215 K CB -0.524 31.930 32.500 -0.077 0.000 0.877 215 K HN 0.202 nan 8.250 nan 0.000 0.460 216 M N 1.198 120.678 119.600 -0.200 0.000 2.213 216 M HA -0.031 4.447 4.480 -0.002 0.000 0.263 216 M C 0.954 177.071 176.300 -0.306 0.000 1.062 216 M CA 1.620 56.684 55.300 -0.393 0.000 1.105 216 M CB -0.287 31.931 32.600 -0.635 0.000 1.385 216 M HN 0.651 nan 8.290 nan 0.000 0.417 217 G N -0.581 108.166 108.800 -0.088 0.000 2.352 217 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.324 217 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.324 217 G C -3.098 171.902 174.900 0.166 0.000 1.249 217 G CA -1.275 43.846 45.100 0.035 0.000 1.053 217 G HN 0.076 nan 8.290 nan 0.000 0.492 218 P HA 0.441 nan 4.420 nan 0.000 0.271 218 P C 0.826 178.271 177.300 0.242 0.000 1.216 218 P CA 1.776 64.981 63.100 0.175 0.000 0.771 218 P CB 0.937 32.705 31.700 0.113 0.000 0.864 219 G N 0.617 109.556 108.800 0.232 0.000 2.136 219 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.242 219 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.242 219 G C -0.382 174.391 174.900 -0.212 0.000 0.989 219 G CA -0.446 44.745 45.100 0.152 0.000 0.682 219 G HN 0.391 nan 8.290 nan 0.000 0.522 220 F N -0.424 119.469 119.950 -0.094 0.000 2.577 220 F HA 0.772 5.298 4.527 -0.002 0.000 0.318 220 F C 0.387 175.878 175.800 -0.516 0.000 1.065 220 F CA -0.424 57.376 58.000 -0.334 0.000 0.929 220 F CB 2.523 41.342 39.000 -0.302 0.000 1.237 220 F HN 0.033 nan 8.300 nan 0.000 0.468 221 T N 0.901 115.210 114.554 -0.407 0.000 2.863 221 T HA 0.343 4.692 4.350 -0.002 0.000 0.285 221 T C 0.505 175.049 174.700 -0.260 0.000 1.009 221 T CA -0.487 61.310 62.100 -0.504 0.000 0.989 221 T CB 1.495 69.859 68.868 -0.840 0.000 1.004 221 T HN 0.565 nan 8.240 nan 0.000 0.455 222 K N 2.457 122.732 120.400 -0.207 0.000 2.314 222 K HA 0.443 4.762 4.320 -0.002 0.000 0.198 222 K C 0.749 177.245 176.600 -0.173 0.000 1.045 222 K CA 0.350 56.544 56.287 -0.155 0.000 0.988 222 K CB 0.305 32.733 32.500 -0.119 0.000 0.783 222 K HN 0.596 nan 8.250 nan 0.000 0.484 223 A N 1.200 123.885 122.820 -0.226 0.000 2.621 223 A HA 0.271 4.589 4.320 -0.002 0.000 0.329 223 A C 0.406 177.804 177.584 -0.312 0.000 1.458 223 A CA -0.256 51.643 52.037 -0.230 0.000 1.052 223 A CB -0.399 18.463 19.000 -0.229 0.000 1.142 223 A HN 0.232 nan 8.150 nan 0.000 0.523 224 L N 2.195 123.289 121.223 -0.214 0.000 2.509 224 L HA 0.058 4.397 4.340 -0.002 0.000 0.222 224 L C 2.482 179.303 176.870 -0.081 0.000 1.123 224 L CA 0.838 55.570 54.840 -0.180 0.000 0.856 224 L CB -0.119 41.895 42.059 -0.075 0.000 0.985 224 L HN 0.749 nan 8.230 nan 0.000 0.456 225 G N -1.553 107.202 108.800 -0.075 0.000 2.448 225 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.219 225 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.219 225 G C 0.575 175.515 174.900 0.068 0.000 1.127 225 G CA 0.180 45.283 45.100 0.004 0.000 0.766 225 G HN 0.560 nan 8.290 nan 0.000 0.552 226 H N -0.136 118.920 119.070 -0.024 0.000 2.672 226 H HA -0.136 4.419 4.556 -0.002 0.000 0.325 226 H C 1.107 176.381 175.328 -0.089 0.000 1.158 226 H CA 1.263 57.294 56.048 -0.028 0.000 1.134 226 H CB -1.419 28.328 29.762 -0.025 0.000 1.553 226 H HN 0.936 nan 8.280 nan 0.000 0.419 227 G N -1.753 107.011 108.800 -0.060 0.000 2.368 227 G HA2 0.159 4.117 3.960 -0.002 0.000 0.269 227 G HA3 0.159 4.117 3.960 -0.002 0.000 0.269 227 G C -0.820 174.025 174.900 -0.092 0.000 1.291 227 G CA -0.314 44.673 45.100 -0.189 0.000 0.903 227 G HN 0.244 nan 8.290 nan 0.000 0.483 228 V N 2.395 122.285 119.914 -0.041 0.000 2.222 228 V HA 0.337 4.455 4.120 -0.002 0.000 0.253 228 V C 0.361 176.513 176.094 0.096 0.000 1.210 228 V CA 0.789 63.125 62.300 0.061 0.000 1.079 228 V CB 0.350 32.275 31.823 0.170 0.000 1.265 228 V HN 0.794 nan 8.190 nan 0.000 0.494 229 D N 2.850 123.292 120.400 0.071 0.000 2.469 229 D HA 0.066 4.704 4.640 -0.002 0.000 0.213 229 D C 0.885 177.282 176.300 0.162 0.000 1.135 229 D CA -0.458 53.603 54.000 0.102 0.000 0.834 229 D CB 0.408 41.250 40.800 0.071 0.000 1.009 229 D HN 0.212 nan 8.370 nan 0.000 0.507 230 L N 0.256 121.578 121.223 0.165 0.000 4.429 230 L HA -0.167 4.171 4.340 -0.002 0.000 0.422 230 L C 1.867 178.964 176.870 0.379 0.000 1.149 230 L CA 0.654 55.695 54.840 0.335 0.000 0.972 230 L CB -1.994 40.300 42.059 0.393 0.000 2.059 230 L HN 0.286 nan 8.230 nan 0.000 0.870 231 G N 0.264 109.188 108.800 0.206 0.000 2.547 231 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.221 231 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.221 231 G C 1.191 176.131 174.900 0.067 0.000 1.140 231 G CA 1.256 46.425 45.100 0.115 0.000 0.760 231 G HN 0.851 nan 8.290 nan 0.000 0.583 232 H N 0.244 119.172 119.070 -0.237 0.000 2.557 232 H HA 0.117 4.672 4.556 -0.002 0.000 0.287 232 H C 2.000 177.184 175.328 -0.241 0.000 1.043 232 H CA 1.122 56.948 56.048 -0.370 0.000 1.226 232 H CB -0.440 29.079 29.762 -0.404 0.000 1.361 232 H HN 0.488 nan 8.280 nan 0.000 0.592 233 I N -1.191 119.191 120.570 -0.315 0.000 3.565 233 I HA -0.032 4.136 4.170 -0.002 0.000 0.287 233 I C 0.975 176.843 176.117 -0.414 0.000 1.193 233 I CA 0.098 61.111 61.300 -0.479 0.000 1.402 233 I CB 0.165 37.718 38.000 -0.744 0.000 1.284 233 I HN -0.020 nan 8.210 nan 0.000 0.454 234 Y N 1.590 121.903 120.300 0.021 0.000 2.485 234 Y HA 0.485 5.034 4.550 -0.002 0.000 0.260 234 Y C 1.166 177.092 175.900 0.042 0.000 1.173 234 Y CA -0.115 58.033 58.100 0.080 0.000 1.252 234 Y CB -0.107 38.460 38.460 0.178 0.000 1.123 234 Y HN 0.132 nan 8.280 nan 0.000 0.524 235 G N 1.559 110.410 108.800 0.086 0.000 2.750 235 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.686 235 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.686 235 G C 0.008 174.932 174.900 0.040 0.000 1.395 235 G CA -0.091 45.024 45.100 0.025 0.000 0.918 235 G HN 0.479 nan 8.290 nan 0.000 0.594 236 D N -0.358 120.030 120.400 -0.020 0.000 2.336 236 D HA 0.161 4.799 4.640 -0.002 0.000 0.229 236 D C 0.692 176.974 176.300 -0.030 0.000 1.061 236 D CA 0.616 54.596 54.000 -0.033 0.000 0.875 236 D CB -0.204 40.547 40.800 -0.080 0.000 0.904 236 D HN 0.979 nan 8.370 nan 0.000 0.525 237 N N -1.677 117.010 118.700 -0.022 0.000 2.329 237 N HA 0.188 4.926 4.740 -0.002 0.000 0.282 237 N C 0.047 175.525 175.510 -0.053 0.000 1.198 237 N CA -0.999 52.026 53.050 -0.041 0.000 0.790 237 N CB 1.488 39.943 38.487 -0.052 0.000 1.579 237 N HN -0.106 nan 8.380 nan 0.000 0.475 238 L N 0.373 121.530 121.223 -0.110 0.000 2.083 238 L HA -0.100 4.238 4.340 -0.002 0.000 0.209 238 L C 1.700 178.387 176.870 -0.304 0.000 1.083 238 L CA 1.699 56.397 54.840 -0.237 0.000 0.752 238 L CB -0.248 41.620 42.059 -0.319 0.000 0.899 238 L HN 0.745 nan 8.230 nan 0.000 0.433 239 E N -0.306 119.779 120.200 -0.192 0.000 2.049 239 E HA -0.317 4.032 4.350 -0.002 0.000 0.198 239 E C 2.242 178.835 176.600 -0.011 0.000 1.007 239 E CA 1.869 58.204 56.400 -0.109 0.000 0.809 239 E CB -0.182 29.481 29.700 -0.062 0.000 0.749 239 E HN 0.311 nan 8.360 nan 0.000 0.450 240 R N 0.405 120.901 120.500 -0.006 0.000 2.075 240 R HA -0.159 4.180 4.340 -0.002 0.000 0.232 240 R C 2.455 178.802 176.300 0.079 0.000 1.126 240 R CA 1.561 57.680 56.100 0.032 0.000 0.963 240 R CB -0.081 30.225 30.300 0.010 0.000 0.858 240 R HN 0.236 nan 8.270 nan 0.000 0.435 241 Q N -0.418 119.433 119.800 0.085 0.000 2.050 241 Q HA -0.224 4.114 4.340 -0.002 0.000 0.202 241 Q C 1.690 177.801 176.000 0.184 0.000 0.980 241 Q CA 1.738 57.621 55.803 0.135 0.000 0.840 241 Q CB -0.210 28.610 28.738 0.137 0.000 0.898 241 Q HN 0.559 nan 8.270 nan 0.000 0.424 242 Y N -0.044 120.270 120.300 0.024 0.000 2.128 242 Y HA -0.286 4.263 4.550 -0.002 0.000 0.284 242 Y C 2.688 178.730 175.900 0.236 0.000 1.154 242 Y CA 0.817 59.036 58.100 0.198 0.000 1.149 242 Y CB 0.067 38.693 38.460 0.277 0.000 0.976 242 Y HN 0.261 nan 8.280 nan 0.000 0.505 243 Q N 0.680 120.651 119.800 0.285 0.000 2.181 243 Q HA -0.168 4.171 4.340 -0.002 0.000 0.205 243 Q C 1.944 178.021 176.000 0.127 0.000 0.980 243 Q CA 1.458 57.362 55.803 0.169 0.000 0.862 243 Q CB -0.442 28.358 28.738 0.103 0.000 0.905 243 Q HN 0.521 nan 8.270 nan 0.000 0.429 244 L N -0.610 120.677 121.223 0.106 0.000 2.313 244 L HA 0.024 4.363 4.340 -0.002 0.000 0.214 244 L C 0.711 177.607 176.870 0.044 0.000 1.119 244 L CA 0.221 55.103 54.840 0.071 0.000 0.809 244 L CB 0.036 42.133 42.059 0.063 0.000 0.933 244 L HN -0.062 nan 8.230 nan 0.000 0.449 245 R N 0.128 120.624 120.500 -0.006 0.000 2.340 245 R HA 0.127 4.466 4.340 -0.002 0.000 0.300 245 R C 0.870 177.182 176.300 0.020 0.000 1.069 245 R CA -0.243 55.757 56.100 -0.166 0.000 0.984 245 R CB 1.144 31.004 30.300 -0.733 0.000 1.003 245 R HN 0.070 nan 8.270 nan 0.000 0.459 246 L N 3.413 124.657 121.223 0.035 0.000 2.465 246 L HA 0.000 4.339 4.340 -0.002 0.000 0.224 246 L C 0.080 177.069 176.870 0.198 0.000 1.145 246 L CA 0.710 55.626 54.840 0.126 0.000 0.834 246 L CB -0.042 42.101 42.059 0.141 0.000 0.944 246 L HN 0.786 nan 8.230 nan 0.000 0.451 247 F N -0.469 119.448 119.950 -0.055 0.000 3.106 247 F HA -0.361 4.164 4.527 -0.002 0.000 0.281 247 F C 0.804 176.594 175.800 -0.017 0.000 0.869 247 F CA 1.135 59.083 58.000 -0.085 0.000 1.014 247 F CB -1.226 37.690 39.000 -0.141 0.000 1.131 247 F HN 0.127 nan 8.300 nan 0.000 0.546 248 K N 0.010 120.492 120.400 0.137 0.000 2.422 248 K HA 0.368 4.687 4.320 -0.002 0.000 0.251 248 K C 0.338 177.017 176.600 0.131 0.000 0.933 248 K CA -0.454 55.910 56.287 0.127 0.000 0.798 248 K CB 1.393 33.965 32.500 0.120 0.000 1.238 248 K HN -0.062 nan 8.250 nan 0.000 0.428 249 D N 1.953 122.432 120.400 0.132 0.000 3.041 249 D HA -0.222 4.416 4.640 -0.002 0.000 0.214 249 D C 0.555 176.965 176.300 0.183 0.000 1.153 249 D CA 2.137 56.225 54.000 0.148 0.000 0.972 249 D CB -1.007 39.875 40.800 0.136 0.000 1.126 249 D HN 1.040 nan 8.370 nan 0.000 0.400 250 G N -0.560 108.351 108.800 0.186 0.000 2.132 250 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.228 250 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.228 250 G C 0.167 175.336 174.900 0.448 0.000 1.000 250 G CA 0.557 45.828 45.100 0.286 0.000 0.693 250 G HN 0.459 nan 8.290 nan 0.000 0.515 251 K N -0.603 119.976 120.400 0.298 0.000 2.106 251 K HA 0.733 5.051 4.320 -0.002 0.000 0.246 251 K C 0.451 177.162 176.600 0.184 0.000 0.987 251 K CA -0.764 55.715 56.287 0.320 0.000 0.904 251 K CB 1.413 34.061 32.500 0.246 0.000 1.071 251 K HN 0.138 nan 8.250 nan 0.000 0.453 252 L N 1.598 122.888 121.223 0.113 0.000 2.379 252 L HA 0.317 4.656 4.340 -0.002 0.000 0.269 252 L C 0.266 177.251 176.870 0.193 0.000 1.084 252 L CA -0.663 54.218 54.840 0.069 0.000 0.802 252 L CB 0.691 42.740 42.059 -0.018 0.000 1.175 252 L HN 0.381 nan 8.230 nan 0.000 0.448 253 K N 1.048 121.545 120.400 0.162 0.000 2.380 253 K HA 0.276 4.594 4.320 -0.002 0.000 0.267 253 K C -1.117 175.650 176.600 0.280 0.000 0.990 253 K CA 0.417 56.813 56.287 0.182 0.000 0.946 253 K CB 0.447 32.994 32.500 0.078 0.000 0.937 253 K HN 0.494 nan 8.250 nan 0.000 0.491 254 Y N -2.264 118.068 120.300 0.053 0.000 2.670 254 Y HA 0.332 4.881 4.550 -0.002 0.000 0.334 254 Y C -1.555 174.383 175.900 0.063 0.000 1.185 254 Y CA -1.437 56.700 58.100 0.061 0.000 1.053 254 Y CB 1.144 39.637 38.460 0.055 0.000 1.298 254 Y HN 0.574 nan 8.280 nan 0.000 0.459 255 Q N 1.583 121.460 119.800 0.128 0.000 2.423 255 Q HA 0.638 4.977 4.340 -0.002 0.000 0.278 255 Q C -1.534 174.575 176.000 0.182 0.000 1.097 255 Q CA -1.343 54.487 55.803 0.045 0.000 0.809 255 Q CB 2.762 31.523 28.738 0.039 0.000 1.391 255 Q HN 0.595 nan 8.270 nan 0.000 0.428 256 M N 2.838 122.509 119.600 0.118 0.000 2.080 256 M HA 0.444 4.923 4.480 -0.002 0.000 0.350 256 M C -1.157 175.228 176.300 0.140 0.000 1.173 256 M CA -0.326 55.069 55.300 0.158 0.000 1.052 256 M CB 0.372 33.039 32.600 0.111 0.000 1.577 256 M HN 0.647 nan 8.290 nan 0.000 0.455 257 L N 4.769 126.124 121.223 0.221 0.000 2.406 257 L HA 0.402 4.740 4.340 -0.002 0.000 0.270 257 L C 0.076 177.052 176.870 0.177 0.000 0.982 257 L CA -0.467 54.457 54.840 0.139 0.000 0.843 257 L CB 1.274 43.344 42.059 0.018 0.000 1.225 257 L HN 0.744 nan 8.230 nan 0.000 0.412 258 N N 2.705 121.461 118.700 0.095 0.000 2.776 258 N HA -0.188 4.550 4.740 -0.002 0.000 0.250 258 N C 0.938 176.500 175.510 0.087 0.000 1.112 258 N CA 1.214 54.312 53.050 0.080 0.000 0.733 258 N CB -0.828 37.705 38.487 0.077 0.000 1.097 258 N HN 1.133 nan 8.380 nan 0.000 0.558 259 G N -1.119 107.733 108.800 0.087 0.000 2.159 259 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.256 259 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.256 259 G C -0.300 174.636 174.900 0.060 0.000 0.977 259 G CA 0.679 45.819 45.100 0.066 0.000 0.652 259 G HN 0.459 nan 8.290 nan 0.000 0.531 260 E N -0.266 119.993 120.200 0.098 0.000 2.195 260 E HA 0.521 4.870 4.350 -0.002 0.000 0.271 260 E C -0.147 176.421 176.600 -0.053 0.000 0.923 260 E CA -0.845 55.538 56.400 -0.027 0.000 0.790 260 E CB 2.455 32.103 29.700 -0.086 0.000 1.155 260 E HN 0.077 nan 8.360 nan 0.000 0.402 261 V N 4.072 123.874 119.914 -0.186 0.000 2.405 261 V HA 0.131 4.250 4.120 -0.002 0.000 0.264 261 V C -0.713 175.239 176.094 -0.238 0.000 1.048 261 V CA 0.173 62.430 62.300 -0.071 0.000 0.966 261 V CB -0.770 30.980 31.823 -0.122 0.000 1.015 261 V HN 0.491 nan 8.190 nan 0.000 0.477 262 Y N 5.557 125.922 120.300 0.110 0.000 2.621 262 Y HA 0.526 5.075 4.550 -0.002 0.000 0.334 262 Y C -2.077 173.891 175.900 0.113 0.000 1.074 262 Y CA -2.840 55.309 58.100 0.080 0.000 1.149 262 Y CB 1.615 40.107 38.460 0.053 0.000 1.302 262 Y HN 0.419 nan 8.280 nan 0.000 0.501 263 P HA 0.045 nan 4.420 nan 0.000 0.270 263 P C -2.510 174.886 177.300 0.160 0.000 1.223 263 P CA -0.894 62.320 63.100 0.190 0.000 0.785 263 P CB -0.059 31.738 31.700 0.162 0.000 0.923 264 P HA -0.000 nan 4.420 nan 0.000 0.274 264 P C -0.311 177.015 177.300 0.044 0.000 1.260 264 P CA 0.032 63.174 63.100 0.069 0.000 0.793 264 P CB 0.296 32.027 31.700 0.053 0.000 1.048 265 S N -0.934 114.771 115.700 0.007 0.000 2.617 265 S HA 0.138 4.606 4.470 -0.002 0.000 0.269 265 S C 1.379 175.968 174.600 -0.018 0.000 1.292 265 S CA -0.688 57.500 58.200 -0.020 0.000 1.010 265 S CB 0.409 63.585 63.200 -0.041 0.000 0.944 265 S HN 0.211 nan 8.310 nan 0.000 0.536 266 V N 2.147 122.037 119.914 -0.040 0.000 2.490 266 V HA -0.079 4.040 4.120 -0.002 0.000 0.250 266 V C 3.235 179.313 176.094 -0.027 0.000 1.061 266 V CA 2.589 64.871 62.300 -0.030 0.000 1.064 266 V CB -1.755 30.034 31.823 -0.056 0.000 0.670 266 V HN 1.044 nan 8.190 nan 0.000 0.461 267 E N -0.331 119.847 120.200 -0.038 0.000 2.085 267 E HA -0.292 4.056 4.350 -0.002 0.000 0.194 267 E C 2.019 178.606 176.600 -0.022 0.000 0.994 267 E CA 1.585 57.966 56.400 -0.032 0.000 0.801 267 E CB -0.415 29.262 29.700 -0.038 0.000 0.743 267 E HN 0.713 nan 8.360 nan 0.000 0.453 268 E N -0.687 119.500 120.200 -0.020 0.000 2.107 268 E HA 0.150 4.499 4.350 -0.002 0.000 0.191 268 E C 0.723 177.325 176.600 0.003 0.000 0.982 268 E CA 0.951 57.343 56.400 -0.014 0.000 0.809 268 E CB 0.331 30.017 29.700 -0.023 0.000 0.756 268 E HN 0.476 nan 8.360 nan 0.000 0.459 269 A N 2.562 125.388 122.820 0.011 0.000 2.842 269 A HA 0.303 4.622 4.320 -0.002 0.000 0.339 269 A C -2.448 175.149 177.584 0.023 0.000 1.177 269 A CA -1.379 50.675 52.037 0.029 0.000 0.797 269 A CB 0.489 19.515 19.000 0.043 0.000 1.094 269 A HN -0.149 nan 8.150 nan 0.000 0.474 270 P HA 0.204 nan 4.420 nan 0.000 0.244 270 P C 0.049 177.355 177.300 0.009 0.000 1.769 270 P CA 0.387 63.490 63.100 0.005 0.000 1.102 270 P CB 0.036 31.735 31.700 -0.002 0.000 1.937 271 V N 1.005 120.927 119.914 0.015 0.000 2.994 271 V HA 0.435 4.554 4.120 -0.002 0.000 0.318 271 V C 0.040 176.136 176.094 0.004 0.000 1.085 271 V CA -1.514 60.793 62.300 0.012 0.000 0.998 271 V CB 2.294 34.130 31.823 0.022 0.000 1.063 271 V HN 0.116 nan 8.190 nan 0.000 0.447 272 L N 3.790 125.004 121.223 -0.016 0.000 2.477 272 L HA 0.376 4.714 4.340 -0.002 0.000 0.272 272 L C -0.738 176.117 176.870 -0.026 0.000 1.157 272 L CA 0.685 55.498 54.840 -0.046 0.000 0.889 272 L CB 0.718 42.730 42.059 -0.078 0.000 1.158 272 L HN 0.760 nan 8.230 nan 0.000 0.473 273 M N 4.760 124.359 119.600 -0.001 0.000 2.386 273 M HA 0.251 4.730 4.480 -0.002 0.000 0.293 273 M C -0.943 175.387 176.300 0.050 0.000 1.120 273 M CA -0.669 54.687 55.300 0.092 0.000 0.909 273 M CB 1.667 34.474 32.600 0.346 0.000 1.661 273 M HN 0.459 nan 8.290 nan 0.000 0.452 274 H N 2.364 121.432 119.070 -0.002 0.000 2.864 274 H HA 0.483 5.038 4.556 -0.002 0.000 0.281 274 H C -1.406 173.843 175.328 -0.132 0.000 1.093 274 H CA 0.904 56.942 56.048 -0.017 0.000 1.453 274 H CB 0.336 30.083 29.762 -0.026 0.000 1.462 274 H HN 0.378 nan 8.280 nan 0.000 0.480 275 Y N 2.095 122.462 120.300 0.111 0.000 2.562 275 Y HA 0.290 4.838 4.550 -0.002 0.000 0.345 275 Y C -2.105 173.808 175.900 0.021 0.000 1.045 275 Y CA -2.750 55.397 58.100 0.078 0.000 1.028 275 Y CB 1.381 39.865 38.460 0.040 0.000 1.297 275 Y HN 0.577 nan 8.280 nan 0.000 0.463 276 P HA 0.124 nan 4.420 nan 0.000 0.261 276 P C -0.964 176.359 177.300 0.037 0.000 1.203 276 P CA -0.255 62.848 63.100 0.006 0.000 0.767 276 P CB 0.180 31.835 31.700 -0.076 0.000 0.785 277 R N 2.594 123.104 120.500 0.016 0.000 2.481 277 R HA 0.232 4.570 4.340 -0.002 0.000 0.291 277 R C 1.043 177.337 176.300 -0.009 0.000 0.934 277 R CA 0.399 56.502 56.100 0.004 0.000 1.116 277 R CB -0.901 29.396 30.300 -0.005 0.000 0.895 277 R HN 0.736 nan 8.270 nan 0.000 0.410 278 G N 2.252 111.044 108.800 -0.013 0.000 2.307 278 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.210 278 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.210 278 G C 0.147 175.032 174.900 -0.025 0.000 1.005 278 G CA -0.230 44.858 45.100 -0.019 0.000 0.634 278 G HN 0.525 nan 8.290 nan 0.000 0.496 279 I N 4.205 124.762 120.570 -0.021 0.000 2.741 279 I HA 0.191 4.359 4.170 -0.002 0.000 0.288 279 I C -1.225 174.849 176.117 -0.072 0.000 1.192 279 I CA -2.328 58.949 61.300 -0.038 0.000 1.426 279 I CB 0.005 37.995 38.000 -0.017 0.000 1.367 279 I HN 0.087 nan 8.210 nan 0.000 0.563 280 P HA 0.091 nan 4.420 nan 0.000 0.265 280 P C -2.233 174.996 177.300 -0.118 0.000 1.193 280 P CA -1.101 61.950 63.100 -0.080 0.000 0.765 280 P CB -0.000 31.660 31.700 -0.067 0.000 0.823 281 P HA -0.175 nan 4.420 nan 0.000 0.218 281 P C 1.714 178.936 177.300 -0.129 0.000 1.149 281 P CA 1.490 64.516 63.100 -0.124 0.000 0.817 281 P CB -0.138 31.511 31.700 -0.084 0.000 0.785 282 Q N -1.003 118.736 119.800 -0.102 0.000 2.291 282 Q HA -0.019 4.320 4.340 -0.002 0.000 0.205 282 Q C 1.226 177.159 176.000 -0.112 0.000 0.970 282 Q CA 1.494 57.243 55.803 -0.091 0.000 0.876 282 Q CB -1.057 27.640 28.738 -0.069 0.000 0.935 282 Q HN 0.132 nan 8.270 nan 0.000 0.455 283 S N 0.722 116.339 115.700 -0.139 0.000 2.634 283 S HA 0.125 4.594 4.470 -0.002 0.000 0.221 283 S C -0.143 174.302 174.600 -0.259 0.000 0.952 283 S CA -0.177 57.931 58.200 -0.154 0.000 0.930 283 S CB 0.189 63.317 63.200 -0.120 0.000 0.780 283 S HN 0.369 nan 8.310 nan 0.000 0.498 284 Q N 1.028 120.619 119.800 -0.350 0.000 2.290 284 Q HA 0.487 4.826 4.340 -0.002 0.000 0.259 284 Q C -0.735 175.112 176.000 -0.255 0.000 0.941 284 Q CA 0.084 55.507 55.803 -0.633 0.000 0.912 284 Q CB 1.444 29.730 28.738 -0.752 0.000 1.244 284 Q HN 0.317 nan 8.270 nan 0.000 0.441 285 M N 1.599 121.167 119.600 -0.053 0.000 2.363 285 M HA 0.553 5.032 4.480 -0.002 0.000 0.343 285 M C -0.634 175.781 176.300 0.192 0.000 1.165 285 M CA -0.586 54.774 55.300 0.100 0.000 1.046 285 M CB 1.713 34.398 32.600 0.141 0.000 1.648 285 M HN 0.643 nan 8.290 nan 0.000 0.452 286 A N 3.171 126.068 122.820 0.128 0.000 2.288 286 A HA 0.797 5.115 4.320 -0.002 0.000 0.320 286 A C -0.558 177.090 177.584 0.106 0.000 1.217 286 A CA -0.587 51.522 52.037 0.121 0.000 0.840 286 A CB 0.594 19.639 19.000 0.075 0.000 1.179 286 A HN 0.783 nan 8.150 nan 0.000 0.504 287 V N -0.226 119.742 119.914 0.091 0.000 3.165 287 V HA 0.867 4.986 4.120 -0.002 0.000 0.309 287 V C 1.136 177.213 176.094 -0.029 0.000 1.267 287 V CA -0.038 62.295 62.300 0.055 0.000 1.067 287 V CB 0.924 32.826 31.823 0.132 0.000 1.082 287 V HN 1.118 nan 8.190 nan 0.000 0.451 288 G N -0.676 108.073 108.800 -0.086 0.000 2.476 288 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.218 288 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.218 288 G C 0.705 175.463 174.900 -0.237 0.000 1.164 288 G CA 1.102 46.120 45.100 -0.137 0.000 0.768 288 G HN 0.724 nan 8.290 nan 0.000 0.560 289 Q N -0.143 119.366 119.800 -0.486 0.000 2.293 289 Q HA 0.289 4.628 4.340 -0.002 0.000 0.261 289 Q C 0.633 176.360 176.000 -0.455 0.000 0.960 289 Q CA -0.315 55.064 55.803 -0.707 0.000 0.882 289 Q CB 1.924 29.651 28.738 -1.686 0.000 1.275 289 Q HN 0.271 nan 8.270 nan 0.000 0.445 290 E N 1.441 121.514 120.200 -0.212 0.000 2.268 290 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 290 E C 1.565 178.199 176.600 0.056 0.000 0.995 290 E CA 1.175 57.572 56.400 -0.006 0.000 0.836 290 E CB 0.023 29.813 29.700 0.150 0.000 0.763 290 E HN 0.526 nan 8.360 nan 0.000 0.491 291 V N -2.362 117.563 119.914 0.019 0.000 3.052 291 V HA 0.037 4.155 4.120 -0.002 0.000 0.254 291 V C 1.892 178.099 176.094 0.189 0.000 1.100 291 V CA 0.596 62.957 62.300 0.103 0.000 1.112 291 V CB -0.824 31.073 31.823 0.124 0.000 0.738 291 V HN 0.183 nan 8.190 nan 0.000 0.469 292 F N 2.520 122.453 119.950 -0.028 0.000 2.184 292 F HA -0.142 4.384 4.527 -0.002 0.000 0.301 292 F C 2.548 178.293 175.800 -0.091 0.000 1.076 292 F CA 1.033 59.015 58.000 -0.031 0.000 1.295 292 F CB -0.524 38.494 39.000 0.030 0.000 1.026 292 F HN 0.416 nan 8.300 nan 0.000 0.494 293 G N -0.002 108.813 108.800 0.026 0.000 2.509 293 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.218 293 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.218 293 G C 1.482 176.245 174.900 -0.228 0.000 1.124 293 G CA 0.187 45.203 45.100 -0.139 0.000 0.776 293 G HN 0.083 nan 8.290 nan 0.000 0.547 294 L N 0.048 121.147 121.223 -0.207 0.000 1.948 294 L HA 0.149 4.488 4.340 -0.002 0.000 0.212 294 L C 1.510 178.204 176.870 -0.293 0.000 1.074 294 L CA 1.014 55.761 54.840 -0.155 0.000 0.753 294 L CB -1.444 40.556 42.059 -0.098 0.000 0.888 294 L HN 0.107 nan 8.230 nan 0.000 0.432 295 L N 0.100 121.117 121.223 -0.344 0.000 2.305 295 L HA 0.132 4.471 4.340 -0.002 0.000 0.281 295 L C -1.233 175.315 176.870 -0.537 0.000 1.085 295 L CA -1.316 53.197 54.840 -0.545 0.000 0.813 295 L CB 0.821 42.625 42.059 -0.425 0.000 1.157 295 L HN -0.034 nan 8.230 nan 0.000 0.436 296 P HA -0.181 nan 4.420 nan 0.000 0.215 296 P C 1.530 178.607 177.300 -0.370 0.000 1.157 296 P CA 1.468 64.291 63.100 -0.462 0.000 0.874 296 P CB 0.134 31.539 31.700 -0.492 0.000 0.790 297 G N -0.026 108.380 108.800 -0.657 0.000 2.649 297 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.220 297 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.220 297 G C 1.355 175.992 174.900 -0.438 0.000 1.189 297 G CA 1.216 45.660 45.100 -1.093 0.000 0.777 297 G HN 0.149 nan 8.290 nan 0.000 0.602 298 L N -0.508 120.475 121.223 -0.400 0.000 2.005 298 L HA 0.124 4.463 4.340 -0.002 0.000 0.207 298 L C 2.716 179.443 176.870 -0.239 0.000 1.072 298 L CA 1.813 56.422 54.840 -0.385 0.000 0.744 298 L CB -0.907 40.851 42.059 -0.502 0.000 0.895 298 L HN 0.283 nan 8.230 nan 0.000 0.433 299 M N -1.114 118.402 119.600 -0.140 0.000 2.549 299 M HA -0.103 4.375 4.480 -0.002 0.000 0.260 299 M C 1.794 178.091 176.300 -0.004 0.000 1.076 299 M CA 1.075 56.371 55.300 -0.006 0.000 1.090 299 M CB -0.431 32.182 32.600 0.022 0.000 1.418 299 M HN 0.202 nan 8.290 nan 0.000 0.486 300 L N -0.872 120.313 121.223 -0.063 0.000 2.027 300 L HA -0.122 4.217 4.340 -0.002 0.000 0.206 300 L C 1.693 178.455 176.870 -0.180 0.000 1.074 300 L CA 1.990 56.780 54.840 -0.083 0.000 0.745 300 L CB -0.888 41.129 42.059 -0.070 0.000 0.898 300 L HN 0.337 nan 8.230 nan 0.000 0.433 301 Y N -0.359 119.802 120.300 -0.231 0.000 2.243 301 Y HA -0.010 4.538 4.550 -0.002 0.000 0.293 301 Y C 2.576 178.359 175.900 -0.195 0.000 1.124 301 Y CA 1.342 59.230 58.100 -0.352 0.000 1.159 301 Y CB -0.837 37.100 38.460 -0.871 0.000 1.008 301 Y HN 0.285 nan 8.280 nan 0.000 0.527 302 A N -0.457 122.367 122.820 0.006 0.000 1.927 302 A HA -0.277 4.042 4.320 -0.002 0.000 0.220 302 A C 2.251 179.922 177.584 0.145 0.000 1.185 302 A CA 2.632 54.797 52.037 0.212 0.000 0.639 302 A CB -1.274 17.900 19.000 0.288 0.000 0.820 302 A HN 0.435 nan 8.150 nan 0.000 0.451 303 T N -0.282 114.316 114.554 0.074 0.000 2.770 303 T HA -0.011 4.337 4.350 -0.002 0.000 0.263 303 T C 1.817 176.496 174.700 -0.035 0.000 1.039 303 T CA 1.254 63.376 62.100 0.036 0.000 1.142 303 T CB -0.357 68.535 68.868 0.040 0.000 0.868 303 T HN 0.401 nan 8.240 nan 0.000 0.435 304 I N -0.297 120.210 120.570 -0.106 0.000 2.091 304 I HA -0.252 3.916 4.170 -0.002 0.000 0.239 304 I C 2.209 178.229 176.117 -0.161 0.000 1.061 304 I CA 1.714 62.887 61.300 -0.212 0.000 1.317 304 I CB -0.298 37.476 38.000 -0.376 0.000 1.031 304 I HN 0.355 nan 8.210 nan 0.000 0.401 305 W N 0.264 121.542 121.300 -0.037 0.000 2.358 305 W HA -0.194 4.465 4.660 -0.002 0.000 0.303 305 W C 2.469 178.997 176.519 0.016 0.000 1.208 305 W CA 0.876 58.227 57.345 0.010 0.000 1.274 305 W CB -0.530 28.939 29.460 0.016 0.000 1.138 305 W HN 0.137 nan 8.180 nan 0.000 0.515 306 L N 0.743 122.083 121.223 0.194 0.000 1.989 306 L HA -0.257 4.081 4.340 -0.002 0.000 0.211 306 L C 2.605 179.533 176.870 0.098 0.000 1.071 306 L CA 1.936 56.845 54.840 0.115 0.000 0.749 306 L CB -0.496 41.605 42.059 0.070 0.000 0.890 306 L HN -0.101 nan 8.230 nan 0.000 0.431 307 R N -0.552 119.956 120.500 0.014 0.000 2.096 307 R HA -0.263 4.076 4.340 -0.002 0.000 0.240 307 R C 2.250 178.546 176.300 -0.007 0.000 1.139 307 R CA 1.828 57.900 56.100 -0.047 0.000 0.952 307 R CB -0.412 29.820 30.300 -0.113 0.000 0.854 307 R HN 0.403 nan 8.270 nan 0.000 0.436 308 E N -0.102 120.105 120.200 0.012 0.000 2.038 308 E HA -0.255 4.094 4.350 -0.002 0.000 0.195 308 E C 1.712 178.390 176.600 0.130 0.000 1.000 308 E CA 2.043 58.466 56.400 0.038 0.000 0.803 308 E CB -0.302 29.408 29.700 0.018 0.000 0.750 308 E HN 0.480 nan 8.360 nan 0.000 0.448 309 H N -0.293 118.860 119.070 0.138 0.000 2.265 309 H HA -0.149 4.406 4.556 -0.002 0.000 0.293 309 H C 1.775 177.174 175.328 0.118 0.000 1.089 309 H CA 2.487 58.637 56.048 0.170 0.000 1.244 309 H CB -0.180 29.708 29.762 0.209 0.000 1.355 309 H HN 0.163 nan 8.280 nan 0.000 0.485 310 N N 0.244 119.125 118.700 0.302 0.000 2.084 310 N HA -0.155 4.584 4.740 -0.002 0.000 0.190 310 N C 2.018 177.556 175.510 0.048 0.000 1.030 310 N CA 1.195 54.353 53.050 0.180 0.000 0.849 310 N CB -0.467 38.043 38.487 0.038 0.000 1.012 310 N HN 0.364 nan 8.380 nan 0.000 0.423 311 R N 0.734 121.241 120.500 0.012 0.000 2.119 311 R HA -0.114 4.225 4.340 -0.002 0.000 0.246 311 R C 1.661 177.960 176.300 -0.002 0.000 1.146 311 R CA 1.219 57.312 56.100 -0.011 0.000 0.962 311 R CB -0.286 29.999 30.300 -0.025 0.000 0.863 311 R HN 0.057 nan 8.270 nan 0.000 0.442 312 V N -0.019 119.892 119.914 -0.004 0.000 2.379 312 V HA -0.284 3.835 4.120 -0.002 0.000 0.245 312 V C 2.510 178.604 176.094 0.001 0.000 1.044 312 V CA 1.656 63.952 62.300 -0.006 0.000 1.036 312 V CB -0.354 31.460 31.823 -0.015 0.000 0.664 312 V HN 0.539 nan 8.190 nan 0.000 0.453 313 C N 0.151 119.439 119.300 -0.020 0.000 2.401 313 C HA -0.190 4.269 4.460 -0.002 0.000 0.276 313 C C 2.378 177.402 174.990 0.057 0.000 1.233 313 C CA 0.938 59.983 59.018 0.045 0.000 1.753 313 C CB -1.109 26.684 27.740 0.089 0.000 2.029 313 C HN 0.569 nan 8.230 nan 0.000 0.478 314 D N 0.496 120.917 120.400 0.034 0.000 2.350 314 D HA -0.022 4.617 4.640 -0.002 0.000 0.216 314 D C 1.832 178.135 176.300 0.006 0.000 0.968 314 D CA 0.855 54.867 54.000 0.020 0.000 0.894 314 D CB -0.164 40.639 40.800 0.005 0.000 0.909 314 D HN 0.498 nan 8.370 nan 0.000 0.520 315 L N -0.788 120.440 121.223 0.008 0.000 2.316 315 L HA 0.006 4.344 4.340 -0.002 0.000 0.207 315 L C 1.903 178.765 176.870 -0.014 0.000 1.070 315 L CA -0.002 54.834 54.840 -0.007 0.000 0.820 315 L CB -0.106 41.955 42.059 0.003 0.000 0.992 315 L HN -0.028 nan 8.230 nan 0.000 0.466 316 L N 1.151 122.398 121.223 0.040 0.000 1.943 316 L HA -0.232 4.107 4.340 -0.002 0.000 0.215 316 L C 3.107 179.976 176.870 -0.001 0.000 1.074 316 L CA 2.602 57.493 54.840 0.084 0.000 0.759 316 L CB -1.544 40.647 42.059 0.220 0.000 0.888 316 L HN 0.263 nan 8.230 nan 0.000 0.433 317 K N -0.370 120.058 120.400 0.047 0.000 2.189 317 K HA -0.184 4.134 4.320 -0.002 0.000 0.207 317 K C 2.151 178.711 176.600 -0.067 0.000 1.046 317 K CA 1.944 58.243 56.287 0.020 0.000 0.928 317 K CB -1.558 30.976 32.500 0.056 0.000 0.720 317 K HN 0.531 nan 8.250 nan 0.000 0.458 318 A N 0.342 123.109 122.820 -0.089 0.000 1.968 318 A HA -0.004 4.315 4.320 -0.002 0.000 0.217 318 A C 2.269 179.719 177.584 -0.224 0.000 1.169 318 A CA 1.882 53.847 52.037 -0.120 0.000 0.638 318 A CB -0.151 18.795 19.000 -0.089 0.000 0.812 318 A HN 0.647 nan 8.150 nan 0.000 0.446 319 E N -0.361 119.624 120.200 -0.358 0.000 2.086 319 E HA -0.042 4.306 4.350 -0.002 0.000 0.190 319 E C 0.212 176.211 176.600 -1.002 0.000 0.975 319 E CA 0.832 56.817 56.400 -0.691 0.000 0.813 319 E CB 0.055 29.264 29.700 -0.819 0.000 0.768 319 E HN 0.686 nan 8.360 nan 0.000 0.457 320 H N -0.494 118.275 119.070 -0.501 0.000 2.336 320 H HA 0.197 4.752 4.556 -0.002 0.000 0.230 320 H C -2.020 173.090 175.328 -0.364 0.000 1.426 320 H CA -1.637 53.980 56.048 -0.720 0.000 1.359 320 H CB 0.981 29.599 29.762 -1.906 0.000 1.555 320 H HN 0.209 nan 8.280 nan 0.000 0.512 321 P HA -0.121 nan 4.420 nan 0.000 0.225 321 P C 1.577 178.910 177.300 0.055 0.000 1.148 321 P CA 1.042 64.130 63.100 -0.019 0.000 0.779 321 P CB -0.006 31.675 31.700 -0.032 0.000 0.780 322 T N -6.406 108.185 114.554 0.061 0.000 2.995 322 T HA -0.074 4.274 4.350 -0.002 0.000 0.269 322 T C 0.590 175.461 174.700 0.285 0.000 1.091 322 T CA -0.094 62.092 62.100 0.142 0.000 1.128 322 T CB -0.756 68.194 68.868 0.136 0.000 0.891 322 T HN -0.119 nan 8.240 nan 0.000 0.492 323 W N 2.563 123.906 121.300 0.071 0.000 2.181 323 W HA 0.619 5.278 4.660 -0.002 0.000 0.335 323 W C 1.114 177.662 176.519 0.048 0.000 1.310 323 W CA -0.974 56.401 57.345 0.049 0.000 1.226 323 W CB -0.106 29.385 29.460 0.052 0.000 1.155 323 W HN 0.272 nan 8.180 nan 0.000 0.565 324 G N 1.324 110.252 108.800 0.213 0.000 2.528 324 G HA2 0.009 3.967 3.960 -0.002 0.000 0.289 324 G HA3 0.009 3.967 3.960 -0.002 0.000 0.289 324 G C 0.774 175.752 174.900 0.131 0.000 1.192 324 G CA -0.235 44.944 45.100 0.131 0.000 0.921 324 G HN 0.607 nan 8.290 nan 0.000 0.512 325 D N -0.459 120.009 120.400 0.114 0.000 2.182 325 D HA -0.170 4.469 4.640 -0.002 0.000 0.201 325 D C 1.793 178.148 176.300 0.092 0.000 0.986 325 D CA 1.434 55.501 54.000 0.112 0.000 0.847 325 D CB 0.123 40.977 40.800 0.091 0.000 0.942 325 D HN 0.495 nan 8.370 nan 0.000 0.467 326 E N 0.775 121.002 120.200 0.045 0.000 2.051 326 E HA -0.227 4.121 4.350 -0.002 0.000 0.192 326 E C 2.245 178.871 176.600 0.042 0.000 0.991 326 E CA 1.505 57.927 56.400 0.037 0.000 0.799 326 E CB -0.335 29.371 29.700 0.010 0.000 0.748 326 E HN 0.399 nan 8.360 nan 0.000 0.449 327 Q N -0.070 119.683 119.800 -0.077 0.000 1.990 327 Q HA -0.156 4.183 4.340 -0.002 0.000 0.200 327 Q C 2.332 178.247 176.000 -0.142 0.000 0.980 327 Q CA 1.786 57.426 55.803 -0.271 0.000 0.832 327 Q CB -0.291 28.054 28.738 -0.655 0.000 0.897 327 Q HN 0.378 nan 8.270 nan 0.000 0.427 328 L N 0.176 121.440 121.223 0.068 0.000 2.085 328 L HA -0.266 4.073 4.340 -0.002 0.000 0.218 328 L C 2.400 179.361 176.870 0.151 0.000 1.080 328 L CA 1.888 56.859 54.840 0.217 0.000 0.776 328 L CB -0.629 41.590 42.059 0.267 0.000 0.891 328 L HN 0.362 nan 8.230 nan 0.000 0.437 329 F N 0.173 120.143 119.950 0.035 0.000 2.084 329 F HA -0.206 4.319 4.527 -0.002 0.000 0.296 329 F C 2.660 178.470 175.800 0.017 0.000 1.111 329 F CA 1.531 59.573 58.000 0.070 0.000 1.224 329 F CB -0.269 38.724 39.000 -0.013 0.000 0.991 329 F HN 0.019 nan 8.300 nan 0.000 0.471 330 Q N -0.348 119.351 119.800 -0.168 0.000 2.297 330 Q HA -0.094 4.244 4.340 -0.002 0.000 0.204 330 Q C 2.126 177.954 176.000 -0.286 0.000 0.962 330 Q CA 1.635 57.254 55.803 -0.307 0.000 0.879 330 Q CB -0.621 28.053 28.738 -0.107 0.000 0.947 330 Q HN 0.426 nan 8.270 nan 0.000 0.462 331 T N 0.759 115.189 114.554 -0.206 0.000 2.894 331 T HA 0.056 4.405 4.350 -0.002 0.000 0.258 331 T C 1.837 176.518 174.700 -0.033 0.000 1.043 331 T CA 0.940 62.971 62.100 -0.116 0.000 1.141 331 T CB 0.018 68.865 68.868 -0.035 0.000 0.873 331 T HN 0.351 nan 8.240 nan 0.000 0.449 332 A N 1.795 124.556 122.820 -0.098 0.000 1.930 332 A HA -0.068 4.250 4.320 -0.002 0.000 0.217 332 A C 2.227 179.752 177.584 -0.098 0.000 1.175 332 A CA 1.699 53.654 52.037 -0.138 0.000 0.627 332 A CB -0.530 18.219 19.000 -0.418 0.000 0.815 332 A HN 0.426 nan 8.150 nan 0.000 0.443 333 R N -0.243 120.113 120.500 -0.241 0.000 2.083 333 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 333 R C 1.906 178.219 176.300 0.022 0.000 1.137 333 R CA 1.880 57.852 56.100 -0.213 0.000 0.951 333 R CB -0.493 29.404 30.300 -0.671 0.000 0.851 333 R HN 0.481 nan 8.270 nan 0.000 0.434 334 L N 0.356 121.592 121.223 0.023 0.000 2.046 334 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 334 L C 2.452 179.590 176.870 0.447 0.000 1.077 334 L CA 1.308 56.267 54.840 0.198 0.000 0.747 334 L CB -0.376 41.702 42.059 0.032 0.000 0.896 334 L HN 0.243 nan 8.230 nan 0.000 0.432 335 I N -0.741 120.080 120.570 0.419 0.000 2.208 335 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 335 I C 2.304 178.615 176.117 0.324 0.000 1.097 335 I CA 1.314 62.835 61.300 0.368 0.000 1.363 335 I CB -0.227 37.929 38.000 0.260 0.000 1.051 335 I HN 0.162 nan 8.210 nan 0.000 0.413 336 L N -0.064 121.352 121.223 0.322 0.000 2.109 336 L HA -0.146 4.192 4.340 -0.002 0.000 0.207 336 L C 2.299 179.385 176.870 0.360 0.000 1.086 336 L CA 1.644 56.732 54.840 0.414 0.000 0.760 336 L CB -0.437 41.908 42.059 0.477 0.000 0.910 336 L HN 0.133 nan 8.230 nan 0.000 0.437 337 I N -0.798 119.957 120.570 0.308 0.000 2.163 337 I HA -0.261 3.908 4.170 -0.002 0.000 0.243 337 I C 2.530 178.833 176.117 0.310 0.000 1.085 337 I CA 1.598 63.063 61.300 0.274 0.000 1.347 337 I CB -0.985 37.179 38.000 0.273 0.000 1.044 337 I HN 0.326 nan 8.210 nan 0.000 0.408 338 G N 0.016 109.055 108.800 0.398 0.000 2.446 338 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.217 338 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.217 338 G C 1.530 176.630 174.900 0.332 0.000 1.168 338 G CA 0.724 46.087 45.100 0.439 0.000 0.771 338 G HN 0.401 nan 8.290 nan 0.000 0.551 339 E N -0.128 120.275 120.200 0.338 0.000 2.097 339 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 339 E C 2.817 179.650 176.600 0.389 0.000 1.000 339 E CA 1.591 58.200 56.400 0.348 0.000 0.804 339 E CB -0.214 29.728 29.700 0.403 0.000 0.740 339 E HN 0.428 nan 8.360 nan 0.000 0.454 340 T N 1.278 116.084 114.554 0.419 0.000 2.652 340 T HA -0.168 4.180 4.350 -0.002 0.000 0.267 340 T C 2.028 176.812 174.700 0.140 0.000 1.039 340 T CA 1.288 63.611 62.100 0.372 0.000 1.153 340 T CB -0.314 68.674 68.868 0.200 0.000 0.863 340 T HN 0.117 nan 8.240 nan 0.000 0.428 341 I N 1.232 121.794 120.570 -0.013 0.000 2.179 341 I HA -0.179 3.989 4.170 -0.002 0.000 0.242 341 I C 2.555 178.390 176.117 -0.470 0.000 1.088 341 I CA 1.232 62.348 61.300 -0.307 0.000 1.357 341 I CB -0.417 37.281 38.000 -0.503 0.000 1.051 341 I HN 0.131 nan 8.210 nan 0.000 0.409 342 K N 1.936 122.101 120.400 -0.392 0.000 2.034 342 K HA -0.214 4.105 4.320 -0.002 0.000 0.214 342 K C 1.870 178.492 176.600 0.036 0.000 1.051 342 K CA 2.064 58.315 56.287 -0.060 0.000 0.931 342 K CB -0.601 32.025 32.500 0.211 0.000 0.715 342 K HN 0.302 nan 8.250 nan 0.000 0.446 343 I N -0.070 120.556 120.570 0.094 0.000 2.315 343 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 343 I C 2.062 178.219 176.117 0.067 0.000 1.117 343 I CA 0.757 62.135 61.300 0.131 0.000 1.404 343 I CB -0.060 38.093 38.000 0.255 0.000 1.071 343 I HN 0.016 nan 8.210 nan 0.000 0.419 344 V N 0.835 120.718 119.914 -0.051 0.000 2.307 344 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 344 V C 2.241 178.330 176.094 -0.009 0.000 1.045 344 V CA 1.850 64.017 62.300 -0.221 0.000 1.024 344 V CB -0.258 31.256 31.823 -0.515 0.000 0.651 344 V HN 0.294 nan 8.190 nan 0.000 0.449 345 I N -0.455 120.107 120.570 -0.014 0.000 2.233 345 I HA -0.160 4.009 4.170 -0.002 0.000 0.243 345 I C 2.444 178.631 176.117 0.117 0.000 1.093 345 I CA 1.463 62.807 61.300 0.073 0.000 1.380 345 I CB -0.166 37.871 38.000 0.060 0.000 1.067 345 I HN 0.324 nan 8.210 nan 0.000 0.413 346 E N -0.239 120.030 120.200 0.114 0.000 2.442 346 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 346 E C 1.421 178.098 176.600 0.129 0.000 1.030 346 E CA 0.612 57.087 56.400 0.125 0.000 0.869 346 E CB 0.347 30.126 29.700 0.132 0.000 0.857 346 E HN 0.545 nan 8.360 nan 0.000 0.505 347 E N -0.899 119.403 120.200 0.171 0.000 2.444 347 E HA 0.007 4.355 4.350 -0.002 0.000 0.203 347 E C 1.327 178.156 176.600 0.382 0.000 0.847 347 E CA -0.189 56.363 56.400 0.254 0.000 1.142 347 E CB 0.069 29.905 29.700 0.226 0.000 1.125 347 E HN 0.069 nan 8.360 nan 0.000 0.521 348 Y N 1.829 122.212 120.300 0.137 0.000 2.090 348 Y HA -0.244 4.305 4.550 -0.002 0.000 0.274 348 Y C 2.157 178.100 175.900 0.072 0.000 1.110 348 Y CA 1.716 59.751 58.100 -0.108 0.000 1.092 348 Y CB -0.343 37.867 38.460 -0.415 0.000 0.992 348 Y HN -0.198 nan 8.280 nan 0.000 0.479 349 V N 0.942 121.076 119.914 0.366 0.000 2.568 349 V HA -0.326 3.793 4.120 -0.002 0.000 0.253 349 V C 2.251 178.373 176.094 0.046 0.000 1.072 349 V CA 2.113 64.557 62.300 0.239 0.000 1.084 349 V CB -0.949 31.035 31.823 0.267 0.000 0.676 349 V HN 0.498 nan 8.190 nan 0.000 0.469 350 Q N 0.671 120.504 119.800 0.055 0.000 2.050 350 Q HA -0.270 4.069 4.340 -0.002 0.000 0.202 350 Q C 2.232 178.177 176.000 -0.092 0.000 0.980 350 Q CA 2.362 58.154 55.803 -0.017 0.000 0.840 350 Q CB -0.427 28.335 28.738 0.040 0.000 0.898 350 Q HN 0.667 nan 8.270 nan 0.000 0.424 351 Q N -0.525 119.246 119.800 -0.048 0.000 2.124 351 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 351 Q C 1.735 177.554 176.000 -0.302 0.000 0.977 351 Q CA 1.465 57.186 55.803 -0.137 0.000 0.850 351 Q CB -0.495 28.200 28.738 -0.072 0.000 0.901 351 Q HN 0.467 nan 8.270 nan 0.000 0.429 352 L N 0.311 121.345 121.223 -0.316 0.000 2.046 352 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 352 L C 2.493 179.148 176.870 -0.359 0.000 1.077 352 L CA 2.216 56.827 54.840 -0.383 0.000 0.747 352 L CB -1.086 40.875 42.059 -0.164 0.000 0.896 352 L HN 0.504 nan 8.230 nan 0.000 0.432 353 S N -1.196 114.282 115.700 -0.369 0.000 2.383 353 S HA 0.011 4.480 4.470 -0.002 0.000 0.227 353 S C 1.825 176.164 174.600 -0.434 0.000 1.026 353 S CA 0.752 58.566 58.200 -0.644 0.000 0.981 353 S CB -0.786 61.758 63.200 -1.092 0.000 0.818 353 S HN 0.595 nan 8.310 nan 0.000 0.472 354 G N 0.260 108.880 108.800 -0.299 0.000 2.175 354 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.265 354 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.265 354 G C 0.095 174.918 174.900 -0.127 0.000 0.979 354 G CA 0.516 45.486 45.100 -0.217 0.000 0.663 354 G HN 0.684 nan 8.290 nan 0.000 0.533 355 Y N -1.192 118.965 120.300 -0.237 0.000 2.480 355 Y HA 0.306 4.855 4.550 -0.002 0.000 0.338 355 Y C 1.552 177.242 175.900 -0.351 0.000 1.220 355 Y CA -0.609 57.327 58.100 -0.272 0.000 1.430 355 Y CB 0.285 38.600 38.460 -0.241 0.000 1.311 355 Y HN 0.003 nan 8.280 nan 0.000 0.575 356 F N 0.859 120.495 119.950 -0.522 0.000 2.743 356 F HA 0.046 4.572 4.527 -0.002 0.000 0.297 356 F C 0.645 176.208 175.800 -0.394 0.000 1.131 356 F CA -0.112 57.601 58.000 -0.480 0.000 1.426 356 F CB -0.022 38.622 39.000 -0.594 0.000 1.116 356 F HN 0.266 nan 8.300 nan 0.000 0.583 357 L N 1.798 122.775 121.223 -0.410 0.000 2.565 357 L HA 0.054 4.393 4.340 -0.002 0.000 0.275 357 L C 0.662 177.541 176.870 0.014 0.000 1.137 357 L CA 0.250 55.004 54.840 -0.144 0.000 0.915 357 L CB -0.193 41.738 42.059 -0.214 0.000 1.232 357 L HN 0.087 nan 8.230 nan 0.000 0.473 358 Q N 4.637 124.478 119.800 0.069 0.000 2.256 358 Q HA 0.083 4.422 4.340 -0.002 0.000 0.281 358 Q C -0.541 175.511 176.000 0.088 0.000 1.162 358 Q CA 0.026 55.869 55.803 0.067 0.000 0.943 358 Q CB 0.274 29.060 28.738 0.081 0.000 1.195 358 Q HN 0.653 nan 8.270 nan 0.000 0.403 359 L N 3.977 125.252 121.223 0.087 0.000 2.461 359 L HA 0.198 4.536 4.340 -0.002 0.000 0.272 359 L C 0.273 177.214 176.870 0.118 0.000 1.197 359 L CA 0.517 55.424 54.840 0.111 0.000 0.836 359 L CB 0.552 42.679 42.059 0.113 0.000 1.105 359 L HN 0.522 nan 8.230 nan 0.000 0.477 360 K N 2.320 122.799 120.400 0.131 0.000 2.443 360 K HA 0.303 4.622 4.320 -0.002 0.000 0.252 360 K C -1.469 175.250 176.600 0.198 0.000 0.933 360 K CA -0.706 55.662 56.287 0.134 0.000 0.792 360 K CB 1.691 34.242 32.500 0.085 0.000 1.185 360 K HN 0.255 nan 8.250 nan 0.000 0.425 361 F N 4.320 124.285 119.950 0.025 0.000 2.334 361 F HA 0.284 4.809 4.527 -0.002 0.000 0.365 361 F C -0.842 174.934 175.800 -0.040 0.000 1.124 361 F CA -0.889 57.109 58.000 -0.003 0.000 1.166 361 F CB 0.371 39.389 39.000 0.030 0.000 1.355 361 F HN 0.424 nan 8.300 nan 0.000 0.532 362 D N 7.887 128.045 120.400 -0.404 0.000 2.336 362 D HA 0.363 5.002 4.640 -0.002 0.000 0.248 362 D C -2.221 173.718 176.300 -0.602 0.000 1.326 362 D CA -2.086 51.609 54.000 -0.509 0.000 0.973 362 D CB 1.926 42.589 40.800 -0.228 0.000 1.255 362 D HN 0.143 nan 8.370 nan 0.000 0.558 363 P HA -0.111 nan 4.420 nan 0.000 0.218 363 P C 0.703 177.612 177.300 -0.652 0.000 1.146 363 P CA 0.929 63.551 63.100 -0.797 0.000 0.813 363 P CB 0.346 31.187 31.700 -1.431 0.000 0.778 364 E N -1.003 118.700 120.200 -0.829 0.000 2.409 364 E HA -0.079 4.270 4.350 -0.002 0.000 0.198 364 E C 1.731 178.055 176.600 -0.460 0.000 1.024 364 E CA 0.326 56.081 56.400 -1.076 0.000 0.861 364 E CB -0.515 28.808 29.700 -0.628 0.000 0.788 364 E HN 0.289 nan 8.360 nan 0.000 0.521 365 L N 0.103 121.162 121.223 -0.275 0.000 2.093 365 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 365 L C 1.994 178.834 176.870 -0.049 0.000 1.085 365 L CA 0.920 55.687 54.840 -0.122 0.000 0.755 365 L CB -0.154 41.839 42.059 -0.110 0.000 0.904 365 L HN 0.218 nan 8.230 nan 0.000 0.435 366 L N -1.705 119.504 121.223 -0.025 0.000 2.591 366 L HA -0.016 4.323 4.340 -0.002 0.000 0.228 366 L C 2.013 179.049 176.870 0.277 0.000 1.133 366 L CA 0.197 55.048 54.840 0.019 0.000 0.880 366 L CB -0.279 41.618 42.059 -0.270 0.000 1.033 366 L HN 0.192 nan 8.230 nan 0.000 0.450 367 F N 0.574 120.553 119.950 0.048 0.000 2.408 367 F HA -0.100 4.426 4.527 -0.002 0.000 0.300 367 F C 1.736 177.591 175.800 0.091 0.000 1.090 367 F CA 0.239 58.300 58.000 0.101 0.000 1.427 367 F CB 0.080 39.135 39.000 0.091 0.000 1.070 367 F HN 0.168 nan 8.300 nan 0.000 0.549 368 G N 0.207 109.149 108.800 0.237 0.000 4.804 368 G HA2 0.585 4.544 3.960 -0.002 0.000 0.310 368 G HA3 0.585 4.544 3.960 -0.002 0.000 0.310 368 G C -0.752 174.213 174.900 0.108 0.000 1.389 368 G CA 0.189 45.378 45.100 0.148 0.000 1.106 368 G HN 0.253 nan 8.290 nan 0.000 0.595 369 A N 0.002 122.893 122.820 0.118 0.000 2.594 369 A HA 0.626 4.945 4.320 -0.002 0.000 0.296 369 A C -0.520 177.135 177.584 0.118 0.000 1.061 369 A CA -0.712 51.385 52.037 0.099 0.000 0.689 369 A CB 1.109 20.160 19.000 0.086 0.000 1.280 369 A HN 0.070 nan 8.150 nan 0.000 0.406 370 Q N 0.822 120.674 119.800 0.087 0.000 2.282 370 Q HA 0.207 4.546 4.340 -0.002 0.000 0.276 370 Q C -1.560 174.516 176.000 0.127 0.000 1.198 370 Q CA 1.156 57.001 55.803 0.069 0.000 0.943 370 Q CB -0.405 28.347 28.738 0.023 0.000 1.275 370 Q HN 0.485 nan 8.270 nan 0.000 0.424 371 F N 2.668 122.558 119.950 -0.100 0.000 2.653 371 F HA 0.154 4.679 4.527 -0.002 0.000 0.327 371 F C -0.601 175.029 175.800 -0.283 0.000 1.195 371 F CA -0.822 57.045 58.000 -0.222 0.000 0.993 371 F CB 1.437 40.245 39.000 -0.319 0.000 1.259 371 F HN 0.198 nan 8.300 nan 0.000 0.478 372 Q N 5.946 125.383 119.800 -0.605 0.000 2.296 372 Q HA 0.061 4.399 4.340 -0.002 0.000 0.263 372 Q C -0.599 175.121 176.000 -0.468 0.000 1.026 372 Q CA 0.125 55.693 55.803 -0.392 0.000 0.912 372 Q CB 0.557 29.109 28.738 -0.310 0.000 1.198 372 Q HN 0.732 nan 8.270 nan 0.000 0.407 373 Y N 2.872 123.136 120.300 -0.061 0.000 3.057 373 Y HA -0.017 4.532 4.550 -0.002 0.000 0.389 373 Y C 0.936 176.819 175.900 -0.029 0.000 1.049 373 Y CA -0.106 58.009 58.100 0.025 0.000 1.876 373 Y CB -0.047 38.446 38.460 0.055 0.000 1.918 373 Y HN 0.378 nan 8.280 nan 0.000 0.446 374 R N -0.323 120.166 120.500 -0.018 0.000 2.905 374 R HA 0.587 4.925 4.340 -0.002 0.000 0.260 374 R C -1.359 174.903 176.300 -0.063 0.000 1.086 374 R CA -1.097 54.990 56.100 -0.022 0.000 0.978 374 R CB 1.922 32.201 30.300 -0.035 0.000 1.215 374 R HN 0.166 nan 8.270 nan 0.000 0.480 375 N N 0.100 118.769 118.700 -0.052 0.000 2.516 375 N HA 0.183 4.922 4.740 -0.002 0.000 0.268 375 N C -1.834 173.622 175.510 -0.090 0.000 1.096 375 N CA -0.644 52.370 53.050 -0.059 0.000 0.954 375 N CB 2.379 40.854 38.487 -0.020 0.000 1.676 375 N HN 0.522 nan 8.380 nan 0.000 0.490 376 R N 3.922 124.346 120.500 -0.126 0.000 2.393 376 R HA 0.454 4.793 4.340 -0.002 0.000 0.315 376 R C -0.367 175.928 176.300 -0.008 0.000 0.952 376 R CA -0.529 55.407 56.100 -0.273 0.000 0.842 376 R CB 0.421 30.526 30.300 -0.325 0.000 1.163 376 R HN 0.459 nan 8.270 nan 0.000 0.450 377 I N 3.048 123.787 120.570 0.283 0.000 2.692 377 I HA 0.225 4.394 4.170 -0.002 0.000 0.284 377 I C 0.495 176.817 176.117 0.343 0.000 1.159 377 I CA 0.089 61.646 61.300 0.428 0.000 1.423 377 I CB 0.661 39.041 38.000 0.634 0.000 1.380 377 I HN 0.715 nan 8.210 nan 0.000 0.580 378 A N 6.772 129.688 122.820 0.160 0.000 2.355 378 A HA 0.544 4.863 4.320 -0.002 0.000 0.324 378 A C 1.042 178.492 177.584 -0.224 0.000 1.117 378 A CA -0.773 51.258 52.037 -0.010 0.000 0.785 378 A CB 1.410 20.361 19.000 -0.081 0.000 1.254 378 A HN 0.804 nan 8.150 nan 0.000 0.453 379 M N 0.102 119.551 119.600 -0.252 0.000 2.192 379 M HA -0.195 4.283 4.480 -0.002 0.000 0.259 379 M C 0.860 176.936 176.300 -0.375 0.000 1.071 379 M CA 2.419 57.481 55.300 -0.397 0.000 1.082 379 M CB -0.931 31.541 32.600 -0.214 0.000 1.373 379 M HN 0.740 nan 8.290 nan 0.000 0.408 380 E N 0.474 120.463 120.200 -0.351 0.000 2.208 380 E HA -0.054 4.294 4.350 -0.002 0.000 0.193 380 E C 1.649 178.138 176.600 -0.185 0.000 0.988 380 E CA 0.969 57.109 56.400 -0.435 0.000 0.828 380 E CB -0.297 29.134 29.700 -0.448 0.000 0.763 380 E HN 0.522 nan 8.360 nan 0.000 0.478 381 F N 1.360 120.952 119.950 -0.596 0.000 2.187 381 F HA -0.000 4.526 4.527 -0.002 0.000 0.295 381 F C 1.853 177.463 175.800 -0.316 0.000 1.091 381 F CA 1.195 58.935 58.000 -0.432 0.000 1.308 381 F CB -0.699 37.987 39.000 -0.523 0.000 1.030 381 F HN -0.019 nan 8.300 nan 0.000 0.487 382 N N -0.214 118.087 118.700 -0.665 0.000 2.006 382 N HA -0.237 4.501 4.740 -0.002 0.000 0.196 382 N C 1.928 177.132 175.510 -0.511 0.000 1.057 382 N CA 2.065 54.358 53.050 -1.262 0.000 0.853 382 N CB -0.281 37.584 38.487 -1.036 0.000 1.051 382 N HN 0.184 nan 8.380 nan 0.000 0.423 383 Q N 0.471 120.136 119.800 -0.226 0.000 1.991 383 Q HA -0.272 4.066 4.340 -0.002 0.000 0.213 383 Q C 2.296 178.394 176.000 0.162 0.000 1.022 383 Q CA 2.072 57.846 55.803 -0.047 0.000 0.877 383 Q CB -1.185 27.616 28.738 0.104 0.000 0.970 383 Q HN 0.631 nan 8.270 nan 0.000 0.414 384 L N -0.647 120.758 121.223 0.302 0.000 2.137 384 L HA -0.209 4.130 4.340 -0.002 0.000 0.213 384 L C 1.813 178.829 176.870 0.244 0.000 1.085 384 L CA 1.457 56.488 54.840 0.317 0.000 0.760 384 L CB -0.263 42.027 42.059 0.385 0.000 0.893 384 L HN 0.247 nan 8.230 nan 0.000 0.434 385 Y N -0.800 119.411 120.300 -0.148 0.000 2.470 385 Y HA 0.025 4.574 4.550 -0.002 0.000 0.302 385 Y C 0.166 175.651 175.900 -0.691 0.000 1.194 385 Y CA -0.517 57.211 58.100 -0.619 0.000 1.271 385 Y CB -0.032 37.969 38.460 -0.765 0.000 1.092 385 Y HN 0.265 nan 8.280 nan 0.000 0.513 386 H N -0.577 118.502 119.070 0.016 0.000 2.855 386 H HA -0.001 4.553 4.556 -0.002 0.000 0.238 386 H C -0.501 175.125 175.328 0.496 0.000 1.847 386 H CA -0.167 55.984 56.048 0.171 0.000 1.368 386 H CB -0.492 29.339 29.762 0.114 0.000 1.758 386 H HN 0.325 nan 8.280 nan 0.000 0.546 387 W N 0.888 122.236 121.300 0.079 0.000 3.221 387 W HA 0.110 4.769 4.660 -0.002 0.000 0.436 387 W C 0.488 177.038 176.519 0.051 0.000 0.913 387 W CA -0.772 56.651 57.345 0.130 0.000 2.004 387 W CB -1.147 28.432 29.460 0.199 0.000 1.007 387 W HN 0.699 nan 8.180 nan 0.000 0.838 388 H N 0.914 120.223 119.070 0.398 0.000 2.460 388 H HA -0.134 4.420 4.556 -0.002 0.000 0.297 388 H C -0.445 175.020 175.328 0.229 0.000 1.103 388 H CA 1.574 57.788 56.048 0.276 0.000 1.292 388 H CB -1.528 28.373 29.762 0.231 0.000 1.376 388 H HN -0.026 nan 8.280 nan 0.000 0.531 389 P HA -0.095 nan 4.420 nan 0.000 0.242 389 P C 0.850 178.250 177.300 0.166 0.000 1.198 389 P CA 0.891 64.111 63.100 0.200 0.000 0.756 389 P CB -0.107 31.673 31.700 0.133 0.000 0.911 390 L N -2.055 119.279 121.223 0.185 0.000 2.270 390 L HA 0.056 4.395 4.340 -0.002 0.000 0.210 390 L C 1.566 178.504 176.870 0.113 0.000 1.104 390 L CA 0.494 55.413 54.840 0.132 0.000 0.804 390 L CB -0.275 41.880 42.059 0.160 0.000 0.937 390 L HN -0.001 nan 8.230 nan 0.000 0.450 391 M N 0.679 120.359 119.600 0.134 0.000 2.235 391 M HA 0.249 4.728 4.480 -0.002 0.000 0.351 391 M C -2.069 174.243 176.300 0.020 0.000 1.178 391 M CA -1.633 53.706 55.300 0.064 0.000 1.143 391 M CB 0.706 33.454 32.600 0.247 0.000 1.530 391 M HN -0.214 nan 8.290 nan 0.000 0.461 392 P HA 0.278 nan 4.420 nan 0.000 0.328 392 P C -0.113 176.939 177.300 -0.413 0.000 1.305 392 P CA -0.135 62.579 63.100 -0.643 0.000 0.745 392 P CB 0.785 31.955 31.700 -0.883 0.000 1.462 393 D N -1.645 118.431 120.400 -0.540 0.000 2.162 393 D HA 0.009 4.648 4.640 -0.002 0.000 0.205 393 D C 0.917 177.226 176.300 0.014 0.000 0.964 393 D CA 1.342 55.272 54.000 -0.116 0.000 0.847 393 D CB -0.134 40.580 40.800 -0.143 0.000 0.988 393 D HN 0.433 nan 8.370 nan 0.000 0.480 394 S N -1.262 114.264 115.700 -0.290 0.000 2.806 394 S HA 0.668 5.137 4.470 -0.002 0.000 0.306 394 S C -1.182 173.099 174.600 -0.532 0.000 1.167 394 S CA -0.932 57.163 58.200 -0.176 0.000 0.847 394 S CB 1.299 64.496 63.200 -0.005 0.000 1.216 394 S HN -0.086 nan 8.310 nan 0.000 0.532 395 F N 0.957 120.804 119.950 -0.172 0.000 2.610 395 F HA 0.525 5.051 4.527 -0.002 0.000 0.355 395 F C 0.305 176.112 175.800 0.012 0.000 1.140 395 F CA -0.659 57.229 58.000 -0.185 0.000 1.037 395 F CB 1.421 40.086 39.000 -0.558 0.000 1.287 395 F HN 0.599 nan 8.300 nan 0.000 0.457 396 R N 2.551 123.109 120.500 0.097 0.000 2.298 396 R HA 0.629 4.968 4.340 -0.002 0.000 0.310 396 R C -1.471 174.867 176.300 0.062 0.000 1.068 396 R CA -0.142 55.997 56.100 0.064 0.000 0.957 396 R CB 0.850 31.146 30.300 -0.007 0.000 1.003 396 R HN 0.463 nan 8.270 nan 0.000 0.454 397 V N 6.215 126.167 119.914 0.065 0.000 2.327 397 V HA 0.385 4.503 4.120 -0.002 0.000 0.272 397 V C 0.860 176.874 176.094 -0.135 0.000 1.019 397 V CA 0.266 62.505 62.300 -0.103 0.000 0.814 397 V CB 0.448 32.158 31.823 -0.187 0.000 1.040 397 V HN 1.199 nan 8.190 nan 0.000 0.440 398 G N 7.124 115.855 108.800 -0.114 0.000 2.527 398 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.268 398 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.268 398 G C -0.863 174.022 174.900 -0.025 0.000 1.175 398 G CA 0.264 45.330 45.100 -0.056 0.000 0.962 398 G HN 0.524 nan 8.290 nan 0.000 0.560 399 P HA -0.018 nan 4.420 nan 0.000 0.218 399 P C 0.776 178.053 177.300 -0.039 0.000 1.148 399 P CA 1.246 64.344 63.100 -0.005 0.000 0.822 399 P CB -0.098 31.614 31.700 0.019 0.000 0.784 400 Q N 0.716 120.485 119.800 -0.051 0.000 2.373 400 Q HA 0.171 4.510 4.340 -0.002 0.000 0.255 400 Q C -0.329 175.518 176.000 -0.255 0.000 0.980 400 Q CA 0.520 56.201 55.803 -0.203 0.000 0.882 400 Q CB 0.460 29.014 28.738 -0.308 0.000 1.249 400 Q HN 0.075 nan 8.270 nan 0.000 0.438 401 D N 1.082 121.284 120.400 -0.330 0.000 2.492 401 D HA 0.280 4.919 4.640 -0.002 0.000 0.248 401 D C -1.631 174.496 176.300 -0.288 0.000 1.101 401 D CA -0.420 53.454 54.000 -0.210 0.000 0.840 401 D CB 0.510 41.254 40.800 -0.094 0.000 1.209 401 D HN 0.234 nan 8.370 nan 0.000 0.524 402 Y N 1.955 122.311 120.300 0.093 0.000 2.331 402 Y HA 0.315 4.864 4.550 -0.002 0.000 0.338 402 Y C 1.085 177.093 175.900 0.179 0.000 0.976 402 Y CA -0.811 57.369 58.100 0.134 0.000 1.137 402 Y CB 1.629 40.178 38.460 0.147 0.000 1.172 402 Y HN 0.306 nan 8.280 nan 0.000 0.478 403 S N 2.283 118.160 115.700 0.294 0.000 2.598 403 S HA -0.026 4.443 4.470 -0.002 0.000 0.256 403 S C 1.000 175.771 174.600 0.285 0.000 1.350 403 S CA -0.065 58.312 58.200 0.295 0.000 0.984 403 S CB 0.445 63.794 63.200 0.248 0.000 0.930 403 S HN 0.660 nan 8.310 nan 0.000 0.577 404 Y N 0.988 121.366 120.300 0.130 0.000 2.163 404 Y HA -0.042 4.506 4.550 -0.002 0.000 0.288 404 Y C 2.493 178.376 175.900 -0.028 0.000 1.136 404 Y CA 1.689 59.785 58.100 -0.007 0.000 1.147 404 Y CB -0.188 38.000 38.460 -0.453 0.000 0.987 404 Y HN 0.742 nan 8.280 nan 0.000 0.509 405 E N 0.527 120.805 120.200 0.130 0.000 2.510 405 E HA -0.188 4.161 4.350 -0.002 0.000 0.202 405 E C 0.854 177.552 176.600 0.163 0.000 1.072 405 E CA 0.943 57.433 56.400 0.150 0.000 0.883 405 E CB -0.379 29.412 29.700 0.151 0.000 0.818 405 E HN 0.678 nan 8.360 nan 0.000 0.548 406 Q N -1.123 118.784 119.800 0.178 0.000 2.391 406 Q HA 0.146 4.484 4.340 -0.002 0.000 0.243 406 Q C 1.337 177.412 176.000 0.124 0.000 0.874 406 Q CA 0.041 55.961 55.803 0.195 0.000 0.950 406 Q CB 0.070 28.998 28.738 0.318 0.000 1.103 406 Q HN 0.190 nan 8.270 nan 0.000 0.544 407 F N 1.355 121.212 119.950 -0.155 0.000 2.188 407 F HA 0.144 4.669 4.527 -0.002 0.000 0.289 407 F C 0.540 176.127 175.800 -0.355 0.000 1.082 407 F CA -0.141 57.625 58.000 -0.390 0.000 1.282 407 F CB 0.131 38.606 39.000 -0.873 0.000 1.060 407 F HN -0.076 nan 8.300 nan 0.000 0.493 408 L N 1.847 122.873 121.223 -0.327 0.000 2.601 408 L HA -0.052 4.286 4.340 -0.002 0.000 0.277 408 L C -0.007 176.633 176.870 -0.384 0.000 1.219 408 L CA 1.125 55.621 54.840 -0.573 0.000 0.915 408 L CB -0.924 40.825 42.059 -0.516 0.000 1.160 408 L HN 0.472 nan 8.230 nan 0.000 0.494 409 F N 0.152 119.985 119.950 -0.195 0.000 2.825 409 F HA -0.314 4.212 4.527 -0.002 0.000 0.358 409 F C 1.132 176.867 175.800 -0.108 0.000 0.639 409 F CA 0.558 58.489 58.000 -0.115 0.000 1.153 409 F CB -1.583 37.396 39.000 -0.035 0.000 1.610 409 F HN 0.679 nan 8.300 nan 0.000 0.305 410 N N 1.754 120.401 118.700 -0.088 0.000 2.447 410 N HA 0.079 4.817 4.740 -0.002 0.000 0.263 410 N C 1.136 176.599 175.510 -0.078 0.000 1.226 410 N CA 1.257 54.259 53.050 -0.080 0.000 0.906 410 N CB 1.154 39.548 38.487 -0.154 0.000 1.060 410 N HN 0.383 nan 8.380 nan 0.000 0.468 411 T N -1.212 113.335 114.554 -0.012 0.000 3.000 411 T HA -0.014 4.334 4.350 -0.002 0.000 0.248 411 T C 1.601 176.272 174.700 -0.048 0.000 1.034 411 T CA 0.572 62.678 62.100 0.010 0.000 1.060 411 T CB -0.202 68.701 68.868 0.058 0.000 0.983 411 T HN 0.427 nan 8.240 nan 0.000 0.482 412 S N 0.940 116.603 115.700 -0.062 0.000 2.524 412 S HA 0.210 4.679 4.470 -0.002 0.000 0.216 412 S C 2.015 176.556 174.600 -0.098 0.000 0.987 412 S CA 0.142 58.289 58.200 -0.088 0.000 0.909 412 S CB -0.423 62.735 63.200 -0.070 0.000 0.781 412 S HN 0.467 nan 8.310 nan 0.000 0.521 413 M N 1.156 120.703 119.600 -0.088 0.000 2.086 413 M HA -0.023 4.455 4.480 -0.002 0.000 0.261 413 M C 2.067 178.356 176.300 -0.018 0.000 1.067 413 M CA 1.593 56.856 55.300 -0.060 0.000 1.116 413 M CB -0.361 32.173 32.600 -0.109 0.000 1.348 413 M HN 0.417 nan 8.290 nan 0.000 0.407 414 L N 0.496 121.689 121.223 -0.050 0.000 2.043 414 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 414 L C 1.997 178.848 176.870 -0.031 0.000 1.075 414 L CA 1.734 56.574 54.840 -0.001 0.000 0.752 414 L CB -0.753 41.306 42.059 0.000 0.000 0.891 414 L HN 0.253 nan 8.230 nan 0.000 0.432 415 V N -0.524 119.265 119.914 -0.207 0.000 3.306 415 V HA -0.112 4.007 4.120 -0.002 0.000 0.264 415 V C 1.924 177.928 176.094 -0.150 0.000 1.149 415 V CA 1.148 63.238 62.300 -0.350 0.000 1.143 415 V CB -0.594 30.886 31.823 -0.573 0.000 0.767 415 V HN 0.405 nan 8.190 nan 0.000 0.476 416 D N -0.565 119.770 120.400 -0.109 0.000 2.103 416 D HA -0.103 4.535 4.640 -0.002 0.000 0.199 416 D C 1.886 178.078 176.300 -0.181 0.000 0.978 416 D CA 1.576 55.484 54.000 -0.152 0.000 0.829 416 D CB -0.072 40.617 40.800 -0.185 0.000 0.981 416 D HN 0.533 nan 8.370 nan 0.000 0.464 417 Y N -0.139 120.152 120.300 -0.016 0.000 2.479 417 Y HA 0.306 4.855 4.550 -0.002 0.000 0.283 417 Y C 1.374 177.286 175.900 0.019 0.000 1.109 417 Y CA 0.539 58.637 58.100 -0.003 0.000 1.239 417 Y CB 0.695 39.138 38.460 -0.028 0.000 1.108 417 Y HN 0.001 nan 8.280 nan 0.000 0.548 418 G N -0.159 108.763 108.800 0.204 0.000 2.758 418 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.686 418 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.686 418 G C 0.437 175.405 174.900 0.112 0.000 1.389 418 G CA -0.440 44.783 45.100 0.205 0.000 0.845 418 G HN 0.016 nan 8.290 nan 0.000 0.572 419 V N 1.279 121.222 119.914 0.049 0.000 2.233 419 V HA -0.194 3.925 4.120 -0.002 0.000 0.247 419 V C 2.746 178.804 176.094 -0.060 0.000 1.050 419 V CA 3.229 65.507 62.300 -0.037 0.000 1.010 419 V CB -0.976 30.778 31.823 -0.115 0.000 0.637 419 V HN 0.892 nan 8.190 nan 0.000 0.444 420 E N 0.631 120.799 120.200 -0.053 0.000 2.068 420 E HA -0.292 4.057 4.350 -0.002 0.000 0.207 420 E C 2.194 178.765 176.600 -0.048 0.000 1.032 420 E CA 2.006 58.376 56.400 -0.050 0.000 0.839 420 E CB -0.708 28.974 29.700 -0.030 0.000 0.758 420 E HN 0.592 nan 8.360 nan 0.000 0.457 421 A N -0.028 122.780 122.820 -0.019 0.000 2.019 421 A HA -0.120 4.198 4.320 -0.002 0.000 0.219 421 A C 2.128 179.613 177.584 -0.165 0.000 1.164 421 A CA 1.121 53.138 52.037 -0.033 0.000 0.644 421 A CB -0.378 18.676 19.000 0.091 0.000 0.805 421 A HN 0.189 nan 8.150 nan 0.000 0.449 422 L N -1.384 119.725 121.223 -0.190 0.000 2.221 422 L HA -0.035 4.303 4.340 -0.002 0.000 0.202 422 L C 2.441 179.017 176.870 -0.489 0.000 1.074 422 L CA 0.387 54.973 54.840 -0.422 0.000 0.795 422 L CB -0.289 41.586 42.059 -0.308 0.000 0.960 422 L HN 0.203 nan 8.230 nan 0.000 0.458 423 V N 0.162 119.962 119.914 -0.190 0.000 2.252 423 V HA -0.382 3.736 4.120 -0.002 0.000 0.249 423 V C 2.324 178.408 176.094 -0.017 0.000 1.056 423 V CA 2.304 64.577 62.300 -0.045 0.000 1.022 423 V CB -0.515 31.269 31.823 -0.065 0.000 0.641 423 V HN 0.557 nan 8.190 nan 0.000 0.445 424 D N 0.014 120.385 120.400 -0.048 0.000 2.149 424 D HA -0.183 4.456 4.640 -0.002 0.000 0.198 424 D C 2.031 178.334 176.300 0.006 0.000 0.990 424 D CA 1.713 55.729 54.000 0.027 0.000 0.839 424 D CB 0.163 40.965 40.800 0.003 0.000 0.948 424 D HN 0.457 nan 8.370 nan 0.000 0.460 425 A N -0.785 121.943 122.820 -0.153 0.000 2.072 425 A HA -0.011 4.307 4.320 -0.002 0.000 0.216 425 A C 1.690 179.267 177.584 -0.012 0.000 1.156 425 A CA 0.369 52.300 52.037 -0.177 0.000 0.701 425 A CB -0.418 18.364 19.000 -0.364 0.000 0.816 425 A HN 0.158 nan 8.150 nan 0.000 0.458 426 F N 0.234 120.270 119.950 0.143 0.000 2.317 426 F HA 0.046 4.572 4.527 -0.002 0.000 0.293 426 F C 2.525 178.455 175.800 0.218 0.000 1.085 426 F CA 0.704 58.838 58.000 0.223 0.000 1.390 426 F CB -0.840 38.373 39.000 0.355 0.000 1.077 426 F HN 0.102 nan 8.300 nan 0.000 0.517 427 S N -0.073 115.867 115.700 0.400 0.000 2.419 427 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 427 S C 2.021 176.818 174.600 0.327 0.000 1.016 427 S CA 1.014 59.440 58.200 0.376 0.000 0.974 427 S CB -0.215 63.226 63.200 0.401 0.000 0.786 427 S HN 0.353 nan 8.310 nan 0.000 0.492 428 R N 0.284 120.903 120.500 0.199 0.000 2.206 428 R HA 0.202 4.540 4.340 -0.002 0.000 0.198 428 R C 0.993 177.334 176.300 0.069 0.000 0.986 428 R CA 0.128 56.259 56.100 0.052 0.000 1.029 428 R CB 0.154 30.438 30.300 -0.028 0.000 0.966 428 R HN 0.367 nan 8.270 nan 0.000 0.487 429 Q N 2.225 122.099 119.800 0.125 0.000 2.267 429 Q HA 0.200 4.539 4.340 -0.002 0.000 0.255 429 Q C -2.279 173.788 176.000 0.112 0.000 0.923 429 Q CA -2.282 53.580 55.803 0.099 0.000 0.925 429 Q CB 1.363 30.163 28.738 0.102 0.000 1.195 429 Q HN -0.050 nan 8.270 nan 0.000 0.417 430 P HA 0.044 nan 4.420 nan 0.000 0.270 430 P C -1.434 175.968 177.300 0.170 0.000 1.223 430 P CA 0.015 63.193 63.100 0.129 0.000 0.785 430 P CB 0.791 32.583 31.700 0.154 0.000 0.923 431 A N 1.894 124.784 122.820 0.117 0.000 2.330 431 A HA 0.701 5.020 4.320 -0.002 0.000 0.329 431 A C 0.515 178.159 177.584 0.100 0.000 1.135 431 A CA -0.446 51.654 52.037 0.105 0.000 0.817 431 A CB 0.660 19.670 19.000 0.016 0.000 1.269 431 A HN 0.562 nan 8.150 nan 0.000 0.469 432 G N -0.112 108.781 108.800 0.154 0.000 2.569 432 G HA2 0.428 4.386 3.960 -0.002 0.000 0.249 432 G HA3 0.428 4.386 3.960 -0.002 0.000 0.249 432 G C 0.223 175.038 174.900 -0.141 0.000 1.216 432 G CA -0.507 44.605 45.100 0.019 0.000 0.845 432 G HN 0.879 nan 8.290 nan 0.000 0.568 433 R N 1.517 121.878 120.500 -0.233 0.000 2.389 433 R HA 0.217 4.555 4.340 -0.002 0.000 0.295 433 R C 0.883 177.092 176.300 -0.153 0.000 1.075 433 R CA -0.492 55.474 56.100 -0.225 0.000 1.005 433 R CB 0.364 30.523 30.300 -0.234 0.000 0.987 433 R HN 0.540 nan 8.270 nan 0.000 0.452 434 I N 2.849 123.315 120.570 -0.174 0.000 2.235 434 I HA 0.004 4.173 4.170 -0.002 0.000 0.241 434 I C 1.506 177.589 176.117 -0.056 0.000 1.085 434 I CA 1.039 62.284 61.300 -0.091 0.000 1.378 434 I CB -0.338 37.581 38.000 -0.135 0.000 1.076 434 I HN 0.710 nan 8.210 nan 0.000 0.415 435 G N -1.057 107.716 108.800 -0.045 0.000 2.547 435 G HA2 0.438 4.396 3.960 -0.002 0.000 0.291 435 G HA3 0.438 4.396 3.960 -0.002 0.000 0.291 435 G C 0.733 175.578 174.900 -0.092 0.000 1.211 435 G CA 0.228 45.294 45.100 -0.055 0.000 0.950 435 G HN 0.533 nan 8.290 nan 0.000 0.504 436 G N -1.883 106.855 108.800 -0.104 0.000 2.259 436 G HA2 0.382 4.341 3.960 -0.002 0.000 0.217 436 G HA3 0.382 4.341 3.960 -0.002 0.000 0.217 436 G C 1.178 176.024 174.900 -0.091 0.000 1.001 436 G CA 0.798 45.838 45.100 -0.100 0.000 0.627 436 G HN 2.832 nan 8.290 nan 0.000 0.501 437 G N -1.316 107.431 108.800 -0.089 0.000 2.730 437 G HA2 0.467 4.426 3.960 -0.002 0.000 0.686 437 G HA3 0.467 4.426 3.960 -0.002 0.000 0.686 437 G C 0.861 175.741 174.900 -0.033 0.000 1.343 437 G CA 1.763 46.825 45.100 -0.065 0.000 0.826 437 G HN 2.661 nan 8.290 nan 0.000 0.582 438 R N -0.986 119.510 120.500 -0.007 0.000 3.301 438 R HA -0.269 4.069 4.340 -0.002 0.000 0.249 438 R C 1.048 177.351 176.300 0.005 0.000 0.964 438 R CA 2.408 58.508 56.100 -0.001 0.000 0.653 438 R CB -2.291 28.004 30.300 -0.008 0.000 1.043 438 R HN 2.076 nan 8.270 nan 0.000 0.454 439 N N -0.924 117.784 118.700 0.014 0.000 2.159 439 N HA 0.282 5.021 4.740 -0.002 0.000 0.217 439 N C -0.172 175.394 175.510 0.094 0.000 1.223 439 N CA 0.025 53.099 53.050 0.040 0.000 0.896 439 N CB 0.523 39.009 38.487 -0.002 0.000 1.064 439 N HN 0.723 nan 8.380 nan 0.000 0.518 440 I N 1.069 121.691 120.570 0.086 0.000 2.396 440 I HA 0.078 4.247 4.170 -0.002 0.000 0.289 440 I C 0.325 176.489 176.117 0.079 0.000 1.056 440 I CA -0.633 60.732 61.300 0.108 0.000 1.365 440 I CB 0.515 38.578 38.000 0.104 0.000 1.407 440 I HN 0.040 nan 8.210 nan 0.000 0.509 441 D N 4.136 124.580 120.400 0.074 0.000 2.478 441 D HA -0.104 4.534 4.640 -0.002 0.000 0.234 441 D C 1.386 177.621 176.300 -0.109 0.000 1.154 441 D CA 0.431 54.415 54.000 -0.028 0.000 0.874 441 D CB 0.689 41.443 40.800 -0.078 0.000 1.198 441 D HN 0.619 nan 8.370 nan 0.000 0.455 442 H N 1.223 120.208 119.070 -0.142 0.000 2.353 442 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 442 H C 1.534 176.778 175.328 -0.139 0.000 1.090 442 H CA 1.938 57.894 56.048 -0.153 0.000 1.327 442 H CB -0.550 29.088 29.762 -0.207 0.000 1.383 442 H HN 0.644 nan 8.280 nan 0.000 0.508 443 H N 0.789 119.404 119.070 -0.759 0.000 2.394 443 H HA -0.104 4.451 4.556 -0.002 0.000 0.297 443 H C 1.623 176.875 175.328 -0.128 0.000 1.113 443 H CA 1.853 57.604 56.048 -0.495 0.000 1.277 443 H CB -0.022 29.161 29.762 -0.964 0.000 1.370 443 H HN 0.676 nan 8.280 nan 0.000 0.506 444 I N -1.577 118.968 120.570 -0.041 0.000 3.927 444 I HA 0.123 4.292 4.170 -0.002 0.000 0.332 444 I C 1.164 177.189 176.117 -0.153 0.000 1.485 444 I CA -0.052 61.229 61.300 -0.031 0.000 1.131 444 I CB 0.285 38.315 38.000 0.050 0.000 1.092 444 I HN 0.075 nan 8.210 nan 0.000 0.410 445 L N 2.518 123.726 121.223 -0.025 0.000 2.131 445 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 445 L C 2.564 179.416 176.870 -0.030 0.000 1.092 445 L CA 2.439 57.273 54.840 -0.009 0.000 0.759 445 L CB -0.944 41.144 42.059 0.048 0.000 0.903 445 L HN 0.622 nan 8.230 nan 0.000 0.435 446 H N -2.825 116.254 119.070 0.015 0.000 2.492 446 H HA -0.119 4.436 4.556 -0.002 0.000 0.296 446 H C 1.734 177.052 175.328 -0.018 0.000 1.095 446 H CA 1.517 57.573 56.048 0.013 0.000 1.281 446 H CB -1.126 28.653 29.762 0.029 0.000 1.374 446 H HN 0.206 nan 8.280 nan 0.000 0.545 447 V N 1.242 120.772 119.914 -0.639 0.000 2.261 447 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 447 V C 2.907 178.855 176.094 -0.244 0.000 1.047 447 V CA 1.860 63.877 62.300 -0.472 0.000 1.015 447 V CB -1.304 30.085 31.823 -0.724 0.000 0.642 447 V HN 0.772 nan 8.190 nan 0.000 0.446 448 A N -0.121 122.614 122.820 -0.141 0.000 1.972 448 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 448 A C 2.364 179.987 177.584 0.064 0.000 1.169 448 A CA 1.908 53.987 52.037 0.070 0.000 0.635 448 A CB -0.668 18.464 19.000 0.221 0.000 0.810 448 A HN 0.362 nan 8.150 nan 0.000 0.446 449 V N 0.657 120.591 119.914 0.033 0.000 2.332 449 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 449 V C 2.047 178.159 176.094 0.029 0.000 1.055 449 V CA 2.290 64.623 62.300 0.055 0.000 1.038 449 V CB -0.734 31.133 31.823 0.074 0.000 0.651 449 V HN 0.513 nan 8.190 nan 0.000 0.450 450 D N -0.068 120.326 120.400 -0.010 0.000 2.183 450 D HA -0.071 4.568 4.640 -0.002 0.000 0.203 450 D C 2.210 178.454 176.300 -0.093 0.000 0.969 450 D CA 1.010 54.994 54.000 -0.025 0.000 0.842 450 D CB -0.098 40.696 40.800 -0.010 0.000 0.957 450 D HN 0.348 nan 8.370 nan 0.000 0.484 451 V N 1.606 121.400 119.914 -0.200 0.000 2.255 451 V HA -0.256 3.862 4.120 -0.002 0.000 0.247 451 V C 2.546 178.543 176.094 -0.162 0.000 1.051 451 V CA 1.378 63.457 62.300 -0.368 0.000 1.018 451 V CB -0.485 30.858 31.823 -0.800 0.000 0.641 451 V HN 0.154 nan 8.190 nan 0.000 0.445 452 I N -0.726 119.841 120.570 -0.005 0.000 2.315 452 I HA -0.216 3.952 4.170 -0.002 0.000 0.248 452 I C 2.542 178.699 176.117 0.067 0.000 1.117 452 I CA 1.507 62.863 61.300 0.093 0.000 1.404 452 I CB -0.479 37.618 38.000 0.162 0.000 1.071 452 I HN 0.229 nan 8.210 nan 0.000 0.419 453 K N 0.698 121.123 120.400 0.042 0.000 2.009 453 K HA -0.265 4.054 4.320 -0.002 0.000 0.210 453 K C 2.146 178.765 176.600 0.032 0.000 1.049 453 K CA 1.931 58.243 56.287 0.042 0.000 0.929 453 K CB -0.187 32.334 32.500 0.034 0.000 0.714 453 K HN 0.178 nan 8.250 nan 0.000 0.440 454 E N 0.462 120.664 120.200 0.002 0.000 2.160 454 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 454 E C 1.926 178.531 176.600 0.009 0.000 0.991 454 E CA 1.247 57.645 56.400 -0.002 0.000 0.810 454 E CB -0.054 29.620 29.700 -0.043 0.000 0.742 454 E HN 0.166 nan 8.360 nan 0.000 0.466 455 S N -0.281 115.427 115.700 0.013 0.000 2.400 455 S HA -0.180 4.288 4.470 -0.002 0.000 0.232 455 S C 1.761 176.406 174.600 0.074 0.000 1.025 455 S CA 1.371 59.599 58.200 0.048 0.000 0.993 455 S CB -0.113 63.150 63.200 0.104 0.000 0.808 455 S HN 0.260 nan 8.310 nan 0.000 0.478 456 R N -0.247 120.300 120.500 0.078 0.000 2.254 456 R HA 0.204 4.543 4.340 -0.002 0.000 0.195 456 R C 2.052 178.395 176.300 0.072 0.000 0.957 456 R CA 0.668 56.820 56.100 0.087 0.000 1.024 456 R CB -0.107 30.248 30.300 0.092 0.000 0.952 456 R HN 0.298 nan 8.270 nan 0.000 0.484 457 V N 0.843 120.793 119.914 0.060 0.000 2.453 457 V HA -0.135 3.984 4.120 -0.002 0.000 0.247 457 V C 1.575 177.707 176.094 0.062 0.000 1.048 457 V CA 1.237 63.573 62.300 0.060 0.000 1.049 457 V CB -0.139 31.718 31.823 0.056 0.000 0.672 457 V HN 0.190 nan 8.190 nan 0.000 0.457 458 L N -0.029 121.227 121.223 0.054 0.000 2.610 458 L HA 0.192 4.531 4.340 -0.002 0.000 0.232 458 L C 1.238 178.146 176.870 0.063 0.000 1.149 458 L CA 0.690 55.560 54.840 0.050 0.000 0.872 458 L CB -1.507 40.565 42.059 0.021 0.000 0.992 458 L HN 0.366 nan 8.230 nan 0.000 0.447 459 R N -0.423 120.123 120.500 0.075 0.000 3.118 459 R HA -0.222 4.116 4.340 -0.002 0.000 0.238 459 R C -0.099 176.266 176.300 0.110 0.000 0.884 459 R CA 0.026 56.182 56.100 0.093 0.000 0.601 459 R CB -1.988 28.364 30.300 0.087 0.000 1.009 459 R HN 0.147 nan 8.270 nan 0.000 0.478 460 L N 1.336 122.627 121.223 0.113 0.000 2.490 460 L HA -0.043 4.296 4.340 -0.002 0.000 0.274 460 L C 1.432 178.435 176.870 0.221 0.000 1.201 460 L CA 0.943 55.876 54.840 0.155 0.000 0.869 460 L CB 0.461 42.564 42.059 0.072 0.000 1.123 460 L HN 0.252 nan 8.230 nan 0.000 0.484 461 Q N 4.884 124.841 119.800 0.261 0.000 2.651 461 Q HA 0.141 4.480 4.340 -0.002 0.000 0.224 461 Q C -2.028 174.113 176.000 0.234 0.000 1.094 461 Q CA -1.445 54.419 55.803 0.102 0.000 1.018 461 Q CB 0.059 28.625 28.738 -0.286 0.000 1.292 461 Q HN 0.394 nan 8.270 nan 0.000 0.588 462 P HA -0.086 nan 4.420 nan 0.000 0.272 462 P C 0.013 177.503 177.300 0.317 0.000 1.223 462 P CA 0.059 63.276 63.100 0.195 0.000 0.784 462 P CB 0.410 32.175 31.700 0.109 0.000 0.923 463 F N 2.740 122.801 119.950 0.185 0.000 2.082 463 F HA -0.322 4.204 4.527 -0.002 0.000 0.298 463 F C 1.867 177.774 175.800 0.179 0.000 1.091 463 F CA 2.122 60.247 58.000 0.207 0.000 1.230 463 F CB -0.843 38.187 39.000 0.050 0.000 0.983 463 F HN 0.287 nan 8.300 nan 0.000 0.485 464 N N 0.198 119.009 118.700 0.185 0.000 2.364 464 N HA -0.138 4.600 4.740 -0.002 0.000 0.183 464 N C 1.716 177.195 175.510 -0.051 0.000 1.022 464 N CA 1.123 54.202 53.050 0.047 0.000 0.883 464 N CB -0.302 38.218 38.487 0.056 0.000 0.965 464 N HN 0.434 nan 8.380 nan 0.000 0.438 465 E N -0.205 119.944 120.200 -0.085 0.000 2.076 465 E HA -0.058 4.291 4.350 -0.002 0.000 0.190 465 E C 1.723 178.186 176.600 -0.229 0.000 0.979 465 E CA 0.619 56.876 56.400 -0.239 0.000 0.807 465 E CB -0.470 28.936 29.700 -0.490 0.000 0.761 465 E HN 0.462 nan 8.360 nan 0.000 0.454 466 Y N 1.449 121.710 120.300 -0.064 0.000 2.224 466 Y HA -0.148 4.400 4.550 -0.002 0.000 0.289 466 Y C 2.459 178.355 175.900 -0.007 0.000 1.146 466 Y CA 1.063 59.181 58.100 0.030 0.000 1.182 466 Y CB -0.080 38.435 38.460 0.093 0.000 0.983 466 Y HN -0.053 nan 8.280 nan 0.000 0.524 467 R N 0.657 121.113 120.500 -0.072 0.000 2.094 467 R HA -0.201 4.137 4.340 -0.002 0.000 0.239 467 R C 2.032 178.324 176.300 -0.015 0.000 1.137 467 R CA 1.668 57.697 56.100 -0.119 0.000 0.943 467 R CB -0.642 29.543 30.300 -0.193 0.000 0.850 467 R HN 0.386 nan 8.270 nan 0.000 0.433 468 K N -0.023 120.344 120.400 -0.056 0.000 2.097 468 K HA -0.137 4.181 4.320 -0.002 0.000 0.205 468 K C 2.168 178.741 176.600 -0.044 0.000 1.050 468 K CA 1.017 57.258 56.287 -0.077 0.000 0.938 468 K CB -0.141 32.272 32.500 -0.146 0.000 0.718 468 K HN -0.091 nan 8.250 nan 0.000 0.442 469 R N 0.704 121.189 120.500 -0.025 0.000 2.120 469 R HA -0.073 4.266 4.340 -0.002 0.000 0.234 469 R C 0.992 177.215 176.300 -0.128 0.000 1.123 469 R CA 1.413 57.465 56.100 -0.080 0.000 0.975 469 R CB -0.327 29.916 30.300 -0.095 0.000 0.866 469 R HN 0.079 nan 8.270 nan 0.000 0.446 470 F N 0.088 120.016 119.950 -0.037 0.000 2.701 470 F HA 0.302 4.827 4.527 -0.002 0.000 0.295 470 F C 1.152 176.945 175.800 -0.011 0.000 1.165 470 F CA 0.271 58.256 58.000 -0.024 0.000 1.399 470 F CB 0.407 39.399 39.000 -0.014 0.000 0.996 470 F HN 0.262 nan 8.300 nan 0.000 0.513 471 G N 1.558 110.412 108.800 0.090 0.000 2.314 471 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.292 471 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.292 471 G C -0.252 174.693 174.900 0.075 0.000 1.059 471 G CA 0.027 45.176 45.100 0.081 0.000 0.982 471 G HN 0.364 nan 8.290 nan 0.000 0.505 472 M N -0.667 118.960 119.600 0.045 0.000 2.619 472 M HA 0.697 5.176 4.480 -0.002 0.000 0.297 472 M C 0.336 176.600 176.300 -0.061 0.000 1.229 472 M CA -0.481 54.814 55.300 -0.008 0.000 0.860 472 M CB 1.978 34.561 32.600 -0.029 0.000 1.741 472 M HN 0.321 nan 8.290 nan 0.000 0.462 473 K N 2.108 122.447 120.400 -0.102 0.000 2.298 473 K HA 0.574 4.893 4.320 -0.002 0.000 0.280 473 K C -2.781 173.678 176.600 -0.235 0.000 1.032 473 K CA -1.449 54.757 56.287 -0.134 0.000 0.958 473 K CB -0.767 31.663 32.500 -0.117 0.000 0.978 473 K HN 0.458 nan 8.250 nan 0.000 0.472 474 P HA 0.162 nan 4.420 nan 0.000 0.274 474 P C -0.897 176.276 177.300 -0.211 0.000 1.237 474 P CA -0.301 62.694 63.100 -0.174 0.000 0.793 474 P CB 0.264 31.918 31.700 -0.077 0.000 0.977 475 Y N -0.073 120.215 120.300 -0.020 0.000 2.346 475 Y HA 0.093 4.641 4.550 -0.002 0.000 0.330 475 Y C 2.059 177.908 175.900 -0.085 0.000 1.178 475 Y CA 0.453 58.523 58.100 -0.049 0.000 1.331 475 Y CB 0.621 39.042 38.460 -0.066 0.000 1.253 475 Y HN 0.362 nan 8.280 nan 0.000 0.529 476 T N -2.841 111.775 114.554 0.102 0.000 3.014 476 T HA 0.145 4.494 4.350 -0.002 0.000 0.250 476 T C 0.079 174.779 174.700 -0.002 0.000 1.060 476 T CA 0.183 62.300 62.100 0.028 0.000 1.040 476 T CB 0.010 68.897 68.868 0.031 0.000 0.971 476 T HN 0.463 nan 8.240 nan 0.000 0.497 477 S N -0.416 115.280 115.700 -0.007 0.000 2.541 477 S HA 0.607 5.076 4.470 -0.002 0.000 0.271 477 S C -0.109 174.433 174.600 -0.097 0.000 1.133 477 S CA -0.935 57.252 58.200 -0.021 0.000 0.876 477 S CB 0.799 64.029 63.200 0.049 0.000 1.105 477 S HN -0.032 nan 8.310 nan 0.000 0.470 478 F N 1.134 121.063 119.950 -0.035 0.000 2.269 478 F HA -0.062 4.464 4.527 -0.002 0.000 0.301 478 F C 2.856 178.583 175.800 -0.122 0.000 1.082 478 F CA 1.140 59.077 58.000 -0.104 0.000 1.360 478 F CB -0.010 38.943 39.000 -0.078 0.000 1.041 478 F HN 0.587 nan 8.300 nan 0.000 0.512 479 Q N 0.793 120.651 119.800 0.097 0.000 2.050 479 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 479 Q C 2.168 178.159 176.000 -0.014 0.000 0.980 479 Q CA 1.528 57.352 55.803 0.036 0.000 0.840 479 Q CB -0.436 28.331 28.738 0.048 0.000 0.898 479 Q HN 0.440 nan 8.270 nan 0.000 0.424 480 E N 0.019 120.217 120.200 -0.003 0.000 2.265 480 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 480 E C 2.049 178.571 176.600 -0.130 0.000 0.996 480 E CA 0.692 57.112 56.400 0.034 0.000 0.832 480 E CB 0.030 29.832 29.700 0.171 0.000 0.756 480 E HN 0.222 nan 8.360 nan 0.000 0.491 481 L N 0.269 121.247 121.223 -0.408 0.000 2.049 481 L HA -0.097 4.242 4.340 -0.002 0.000 0.203 481 L C 2.430 179.026 176.870 -0.456 0.000 1.074 481 L CA 2.396 56.718 54.840 -0.864 0.000 0.749 481 L CB -0.706 40.867 42.059 -0.811 0.000 0.907 481 L HN 0.053 nan 8.230 nan 0.000 0.439 482 T N -4.101 110.296 114.554 -0.262 0.000 3.054 482 T HA 0.390 4.739 4.350 -0.002 0.000 0.259 482 T C 1.609 176.243 174.700 -0.110 0.000 1.092 482 T CA 0.617 62.610 62.100 -0.178 0.000 1.121 482 T CB -0.011 68.774 68.868 -0.138 0.000 0.912 482 T HN 0.719 nan 8.240 nan 0.000 0.489 483 G N 2.295 111.046 108.800 -0.082 0.000 3.757 483 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.215 483 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.215 483 G C 0.136 175.022 174.900 -0.024 0.000 1.411 483 G CA 0.201 45.279 45.100 -0.037 0.000 0.896 483 G HN 1.014 nan 8.290 nan 0.000 0.581 484 E N 1.375 121.557 120.200 -0.030 0.000 2.442 484 E HA 0.559 4.908 4.350 -0.002 0.000 0.260 484 E C 1.329 177.923 176.600 -0.011 0.000 1.148 484 E CA 1.178 57.567 56.400 -0.019 0.000 0.976 484 E CB 0.186 29.873 29.700 -0.022 0.000 0.967 484 E HN 1.087 nan 8.360 nan 0.000 0.454 485 K N 1.359 121.757 120.400 -0.002 0.000 2.166 485 K HA -0.030 4.288 4.320 -0.002 0.000 0.201 485 K C 1.905 178.510 176.600 0.008 0.000 1.052 485 K CA 1.374 57.665 56.287 0.006 0.000 0.969 485 K CB -0.760 31.745 32.500 0.008 0.000 0.761 485 K HN 0.698 nan 8.250 nan 0.000 0.459 486 E N -0.347 119.856 120.200 0.006 0.000 1.998 486 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 486 E C 2.526 179.140 176.600 0.023 0.000 0.994 486 E CA 1.688 58.096 56.400 0.013 0.000 0.835 486 E CB -0.220 29.486 29.700 0.010 0.000 0.786 486 E HN 0.358 nan 8.360 nan 0.000 0.467 487 M N 0.832 120.452 119.600 0.033 0.000 2.260 487 M HA -0.029 4.450 4.480 -0.002 0.000 0.261 487 M C 2.399 178.691 176.300 -0.015 0.000 1.066 487 M CA 2.392 57.737 55.300 0.076 0.000 1.082 487 M CB -1.760 30.892 32.600 0.087 0.000 1.388 487 M HN 0.403 nan 8.290 nan 0.000 0.419 488 A N 0.542 123.340 122.820 -0.036 0.000 1.865 488 A HA 0.180 4.499 4.320 -0.002 0.000 0.217 488 A C 2.699 180.243 177.584 -0.068 0.000 1.191 488 A CA 2.544 54.558 52.037 -0.037 0.000 0.623 488 A CB -1.295 17.718 19.000 0.022 0.000 0.826 488 A HN 1.438 nan 8.150 nan 0.000 0.444 489 A N -0.898 121.908 122.820 -0.024 0.000 2.067 489 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 489 A C 1.941 179.495 177.584 -0.050 0.000 1.158 489 A CA 1.600 53.621 52.037 -0.026 0.000 0.661 489 A CB -0.419 18.585 19.000 0.006 0.000 0.801 489 A HN 0.700 nan 8.150 nan 0.000 0.452 490 E N -0.027 120.164 120.200 -0.016 0.000 2.028 490 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 490 E C 1.880 178.460 176.600 -0.033 0.000 0.984 490 E CA 0.926 57.354 56.400 0.047 0.000 0.800 490 E CB -0.187 29.633 29.700 0.201 0.000 0.758 490 E HN 0.624 nan 8.360 nan 0.000 0.448 491 L N 1.198 122.307 121.223 -0.188 0.000 1.990 491 L HA -0.225 4.114 4.340 -0.002 0.000 0.213 491 L C 2.701 179.152 176.870 -0.699 0.000 1.072 491 L CA 1.346 55.906 54.840 -0.467 0.000 0.755 491 L CB -0.594 41.053 42.059 -0.687 0.000 0.889 491 L HN 0.219 nan 8.230 nan 0.000 0.432 492 E N -0.109 119.607 120.200 -0.807 0.000 2.324 492 E HA -0.310 4.039 4.350 -0.002 0.000 0.205 492 E C 1.910 178.394 176.600 -0.194 0.000 1.031 492 E CA 1.775 57.867 56.400 -0.514 0.000 0.836 492 E CB 0.059 29.681 29.700 -0.130 0.000 0.742 492 E HN 0.567 nan 8.360 nan 0.000 0.491 493 E N -0.535 119.573 120.200 -0.154 0.000 2.364 493 E HA -0.017 4.332 4.350 -0.002 0.000 0.203 493 E C 2.310 178.880 176.600 -0.050 0.000 0.888 493 E CA -0.175 56.193 56.400 -0.054 0.000 0.989 493 E CB 0.040 29.726 29.700 -0.023 0.000 0.985 493 E HN 0.201 nan 8.360 nan 0.000 0.499 494 L N 0.100 121.268 121.223 -0.091 0.000 2.027 494 L HA -0.133 4.206 4.340 -0.002 0.000 0.206 494 L C 2.207 178.993 176.870 -0.140 0.000 1.074 494 L CA 1.469 56.236 54.840 -0.121 0.000 0.745 494 L CB -0.407 41.557 42.059 -0.158 0.000 0.898 494 L HN 0.174 nan 8.230 nan 0.000 0.433 495 Y N -1.209 119.041 120.300 -0.084 0.000 2.436 495 Y HA 0.091 4.639 4.550 -0.002 0.000 0.288 495 Y C 2.061 178.015 175.900 0.090 0.000 1.112 495 Y CA 0.526 58.642 58.100 0.028 0.000 1.220 495 Y CB 0.406 38.938 38.460 0.121 0.000 1.073 495 Y HN 0.294 nan 8.280 nan 0.000 0.552 496 G N -0.237 108.689 108.800 0.210 0.000 2.347 496 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.247 496 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.247 496 G C -0.145 174.908 174.900 0.255 0.000 1.037 496 G CA 0.520 45.732 45.100 0.187 0.000 0.622 496 G HN 0.372 nan 8.290 nan 0.000 0.521 497 D N -1.362 119.265 120.400 0.378 0.000 2.836 497 D HA 0.342 4.981 4.640 -0.002 0.000 0.215 497 D C 0.809 177.257 176.300 0.246 0.000 1.255 497 D CA -0.383 53.790 54.000 0.290 0.000 0.822 497 D CB 1.029 41.929 40.800 0.166 0.000 1.656 497 D HN 0.160 nan 8.370 nan 0.000 0.511 498 I N 2.113 122.635 120.570 -0.079 0.000 2.493 498 I HA -0.113 4.056 4.170 -0.002 0.000 0.254 498 I C 1.094 177.060 176.117 -0.252 0.000 1.160 498 I CA 1.457 62.407 61.300 -0.582 0.000 1.445 498 I CB 0.012 37.641 38.000 -0.617 0.000 1.086 498 I HN 0.318 nan 8.210 nan 0.000 0.433 499 D N 0.470 120.830 120.400 -0.067 0.000 2.363 499 D HA 0.077 4.716 4.640 -0.002 0.000 0.226 499 D C 1.969 178.291 176.300 0.036 0.000 1.020 499 D CA 0.884 54.888 54.000 0.007 0.000 0.892 499 D CB 0.140 40.973 40.800 0.054 0.000 0.900 499 D HN 0.483 nan 8.370 nan 0.000 0.531 500 A N 0.489 123.315 122.820 0.010 0.000 1.956 500 A HA 0.066 4.385 4.320 -0.002 0.000 0.212 500 A C 1.174 178.643 177.584 -0.192 0.000 1.188 500 A CA -0.241 51.809 52.037 0.022 0.000 0.675 500 A CB -0.320 18.774 19.000 0.157 0.000 0.845 500 A HN 0.264 nan 8.150 nan 0.000 0.455 501 L N 1.361 122.307 121.223 -0.463 0.000 2.667 501 L HA -0.050 4.289 4.340 -0.002 0.000 0.296 501 L C -0.000 176.728 176.870 -0.237 0.000 1.252 501 L CA 0.639 55.041 54.840 -0.731 0.000 0.891 501 L CB -0.061 41.733 42.059 -0.442 0.000 1.141 501 L HN 0.445 nan 8.230 nan 0.000 0.501 502 E N 3.452 123.565 120.200 -0.146 0.000 2.283 502 E HA 0.096 4.445 4.350 -0.002 0.000 0.271 502 E C 0.361 177.093 176.600 0.220 0.000 1.031 502 E CA -0.371 56.116 56.400 0.145 0.000 0.868 502 E CB 0.986 30.830 29.700 0.241 0.000 1.094 502 E HN 0.658 nan 8.360 nan 0.000 0.401 503 F N 2.318 122.395 119.950 0.212 0.000 2.015 503 F HA -0.359 4.167 4.527 -0.002 0.000 0.297 503 F C 1.930 177.885 175.800 0.258 0.000 1.141 503 F CA 1.897 60.056 58.000 0.265 0.000 1.192 503 F CB -0.374 38.630 39.000 0.007 0.000 0.957 503 F HN 0.656 nan 8.300 nan 0.000 0.491 504 Y N 1.360 121.637 120.300 -0.037 0.000 2.097 504 Y HA -0.074 4.475 4.550 -0.002 0.000 0.282 504 Y C -0.663 175.122 175.900 -0.192 0.000 1.152 504 Y CA 1.441 59.439 58.100 -0.169 0.000 1.136 504 Y CB -2.087 36.365 38.460 -0.012 0.000 0.975 504 Y HN 0.078 nan 8.280 nan 0.000 0.498 505 P HA -0.141 nan 4.420 nan 0.000 0.214 505 P C 1.815 178.827 177.300 -0.480 0.000 1.163 505 P CA 2.542 65.472 63.100 -0.283 0.000 0.883 505 P CB -0.522 31.139 31.700 -0.064 0.000 0.788 506 G N -0.041 108.345 108.800 -0.689 0.000 2.476 506 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 506 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 506 G C 1.578 175.803 174.900 -1.126 0.000 1.164 506 G CA 0.761 45.011 45.100 -1.416 0.000 0.768 506 G HN 0.212 nan 8.290 nan 0.000 0.560 507 L N -0.287 120.531 121.223 -0.675 0.000 1.970 507 L HA -0.057 4.281 4.340 -0.002 0.000 0.212 507 L C 2.857 179.530 176.870 -0.329 0.000 1.071 507 L CA 0.971 55.637 54.840 -0.290 0.000 0.751 507 L CB -0.401 41.494 42.059 -0.273 0.000 0.889 507 L HN 0.183 nan 8.230 nan 0.000 0.432 508 L N -0.717 120.253 121.223 -0.422 0.000 2.465 508 L HA -0.113 4.225 4.340 -0.002 0.000 0.224 508 L C 1.884 178.589 176.870 -0.275 0.000 1.145 508 L CA 0.431 55.066 54.840 -0.340 0.000 0.834 508 L CB 0.012 41.811 42.059 -0.433 0.000 0.944 508 L HN 0.327 nan 8.230 nan 0.000 0.451 509 L N -1.522 119.503 121.223 -0.329 0.000 2.701 509 L HA 0.151 4.489 4.340 -0.002 0.000 0.238 509 L C 0.973 177.671 176.870 -0.288 0.000 1.106 509 L CA -0.139 54.524 54.840 -0.296 0.000 0.898 509 L CB 0.271 42.118 42.059 -0.353 0.000 1.188 509 L HN 0.132 nan 8.230 nan 0.000 0.508 510 E N 3.112 123.130 120.200 -0.304 0.000 2.414 510 E HA -0.006 4.342 4.350 -0.002 0.000 0.263 510 E C -0.087 176.404 176.600 -0.182 0.000 1.000 510 E CA -0.256 55.992 56.400 -0.254 0.000 0.914 510 E CB 0.675 30.291 29.700 -0.141 0.000 0.948 510 E HN 0.127 nan 8.360 nan 0.000 0.444 511 K N 2.303 122.599 120.400 -0.173 0.000 2.561 511 K HA -0.005 4.314 4.320 -0.002 0.000 0.280 511 K C -0.866 175.650 176.600 -0.139 0.000 0.975 511 K CA -0.195 56.016 56.287 -0.127 0.000 1.024 511 K CB 0.159 32.602 32.500 -0.095 0.000 0.883 511 K HN 0.273 nan 8.250 nan 0.000 0.496 512 C N 3.125 122.352 119.300 -0.121 0.000 2.355 512 C HA 0.310 4.769 4.460 -0.002 0.000 0.332 512 C C 0.366 175.302 174.990 -0.089 0.000 1.255 512 C CA -1.023 57.910 59.018 -0.142 0.000 1.792 512 C CB 0.004 27.688 27.740 -0.093 0.000 2.300 512 C HN 0.752 nan 8.230 nan 0.000 0.515 513 H N 1.409 120.471 119.070 -0.013 0.000 3.077 513 H HA 0.004 4.558 4.556 -0.002 0.000 0.361 513 H C -2.093 173.277 175.328 0.069 0.000 1.195 513 H CA -0.217 55.851 56.048 0.034 0.000 1.389 513 H CB -0.378 29.370 29.762 -0.022 0.000 1.323 513 H HN 0.394 nan 8.280 nan 0.000 0.606 514 P HA -0.103 nan 4.420 nan 0.000 0.242 514 P C -0.252 177.135 177.300 0.145 0.000 1.116 514 P CA 0.671 63.883 63.100 0.188 0.000 0.954 514 P CB -0.597 31.244 31.700 0.236 0.000 0.908 515 N N 0.016 118.754 118.700 0.063 0.000 2.727 515 N HA -0.146 4.592 4.740 -0.002 0.000 0.251 515 N C -0.605 174.892 175.510 -0.021 0.000 1.040 515 N CA 0.725 53.774 53.050 -0.002 0.000 0.712 515 N CB -1.233 37.244 38.487 -0.016 0.000 0.912 515 N HN 0.268 nan 8.380 nan 0.000 0.545 516 S N -0.096 115.590 115.700 -0.023 0.000 2.638 516 S HA 0.455 4.923 4.470 -0.002 0.000 0.298 516 S C 1.383 175.837 174.600 -0.244 0.000 1.111 516 S CA -0.828 57.316 58.200 -0.093 0.000 1.027 516 S CB 1.867 65.072 63.200 0.008 0.000 1.064 516 S HN 0.373 nan 8.310 nan 0.000 0.525 517 I N 0.982 121.271 120.570 -0.469 0.000 2.546 517 I HA 0.099 4.267 4.170 -0.002 0.000 0.255 517 I C -0.486 175.273 176.117 -0.597 0.000 1.163 517 I CA 1.086 62.001 61.300 -0.643 0.000 1.457 517 I CB 0.042 37.463 38.000 -0.966 0.000 1.092 517 I HN 0.650 nan 8.210 nan 0.000 0.434 518 F N -1.829 117.974 119.950 -0.246 0.000 2.789 518 F HA 0.687 5.213 4.527 -0.002 0.000 0.319 518 F C 0.421 176.102 175.800 -0.198 0.000 1.168 518 F CA -1.089 56.767 58.000 -0.240 0.000 0.934 518 F CB -0.176 38.642 39.000 -0.305 0.000 1.375 518 F HN -0.251 nan 8.300 nan 0.000 0.480 519 G N -0.292 108.567 108.800 0.097 0.000 2.653 519 G HA2 0.289 4.248 3.960 -0.002 0.000 0.265 519 G HA3 0.289 4.248 3.960 -0.002 0.000 0.265 519 G C 0.529 175.387 174.900 -0.070 0.000 1.237 519 G CA 0.104 45.155 45.100 -0.080 0.000 0.946 519 G HN 1.038 nan 8.290 nan 0.000 0.522 520 E N -0.772 119.292 120.200 -0.227 0.000 2.051 520 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 520 E C 2.323 178.942 176.600 0.031 0.000 0.991 520 E CA 1.609 57.987 56.400 -0.036 0.000 0.799 520 E CB -0.449 29.255 29.700 0.007 0.000 0.748 520 E HN 0.290 nan 8.360 nan 0.000 0.449 521 S N 0.639 116.357 115.700 0.029 0.000 2.359 521 S HA -0.239 4.229 4.470 -0.002 0.000 0.223 521 S C 1.828 176.371 174.600 -0.096 0.000 1.039 521 S CA 1.723 59.922 58.200 -0.001 0.000 1.042 521 S CB -0.427 62.851 63.200 0.130 0.000 0.915 521 S HN 0.309 nan 8.310 nan 0.000 0.439 522 M N 1.728 121.234 119.600 -0.156 0.000 2.151 522 M HA -0.169 4.309 4.480 -0.002 0.000 0.256 522 M C 1.743 177.884 176.300 -0.266 0.000 1.072 522 M CA 1.694 56.788 55.300 -0.344 0.000 1.090 522 M CB -0.843 31.275 32.600 -0.803 0.000 1.294 522 M HN 0.333 nan 8.290 nan 0.000 0.415 523 I N -0.752 119.741 120.570 -0.127 0.000 2.151 523 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 523 I C 2.290 178.455 176.117 0.080 0.000 1.080 523 I CA 1.843 63.191 61.300 0.081 0.000 1.339 523 I CB -0.568 37.559 38.000 0.211 0.000 1.039 523 I HN 0.363 nan 8.210 nan 0.000 0.409 524 E N 0.323 120.554 120.200 0.052 0.000 2.285 524 E HA -0.068 4.281 4.350 -0.002 0.000 0.194 524 E C 2.071 178.670 176.600 -0.001 0.000 0.997 524 E CA 0.937 57.386 56.400 0.081 0.000 0.845 524 E CB 0.096 29.852 29.700 0.093 0.000 0.782 524 E HN 0.410 nan 8.360 nan 0.000 0.491 525 M N -1.986 117.481 119.600 -0.222 0.000 2.545 525 M HA 0.227 4.705 4.480 -0.002 0.000 0.264 525 M C 2.077 178.265 176.300 -0.187 0.000 1.155 525 M CA 0.803 55.706 55.300 -0.661 0.000 1.162 525 M CB 0.217 32.385 32.600 -0.720 0.000 1.330 525 M HN 0.150 nan 8.290 nan 0.000 0.479 526 G N 0.760 109.567 108.800 0.011 0.000 2.454 526 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.214 526 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.214 526 G C 1.653 176.676 174.900 0.205 0.000 1.217 526 G CA 0.969 46.186 45.100 0.196 0.000 0.799 526 G HN 0.453 nan 8.290 nan 0.000 0.538 527 A N 1.851 124.777 122.820 0.177 0.000 1.915 527 A HA -0.091 4.228 4.320 -0.002 0.000 0.220 527 A C 0.795 178.461 177.584 0.136 0.000 1.198 527 A CA 2.513 54.664 52.037 0.189 0.000 0.647 527 A CB -1.467 17.647 19.000 0.190 0.000 0.825 527 A HN 0.402 nan 8.150 nan 0.000 0.456 528 P HA -0.145 nan 4.420 nan 0.000 0.214 528 P C 1.248 178.505 177.300 -0.071 0.000 1.163 528 P CA 1.250 64.356 63.100 0.009 0.000 0.883 528 P CB -0.221 31.479 31.700 0.000 0.000 0.788 529 F N -0.528 119.350 119.950 -0.119 0.000 2.075 529 F HA -0.185 4.340 4.527 -0.002 0.000 0.297 529 F C 2.799 178.310 175.800 -0.482 0.000 1.113 529 F CA 1.539 59.257 58.000 -0.470 0.000 1.218 529 F CB -1.156 37.185 39.000 -1.097 0.000 0.984 529 F HN -0.081 nan 8.300 nan 0.000 0.472 530 S N 0.802 116.451 115.700 -0.085 0.000 2.393 530 S HA -0.264 4.204 4.470 -0.002 0.000 0.235 530 S C 2.061 176.777 174.600 0.193 0.000 1.061 530 S CA 1.841 60.186 58.200 0.242 0.000 1.129 530 S CB -0.658 62.772 63.200 0.383 0.000 1.011 530 S HN 0.311 nan 8.310 nan 0.000 0.436 531 L N 0.556 121.873 121.223 0.157 0.000 2.027 531 L HA -0.071 4.268 4.340 -0.002 0.000 0.206 531 L C 2.748 179.713 176.870 0.159 0.000 1.074 531 L CA 1.715 56.653 54.840 0.162 0.000 0.745 531 L CB -0.583 41.568 42.059 0.154 0.000 0.898 531 L HN 0.311 nan 8.230 nan 0.000 0.433 532 K N 0.841 121.315 120.400 0.123 0.000 2.160 532 K HA -0.148 4.170 4.320 -0.002 0.000 0.206 532 K C 1.817 178.467 176.600 0.085 0.000 1.047 532 K CA 1.564 57.919 56.287 0.113 0.000 0.930 532 K CB -0.776 31.738 32.500 0.023 0.000 0.720 532 K HN 0.275 nan 8.250 nan 0.000 0.450 533 G N -0.178 108.650 108.800 0.048 0.000 2.443 533 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.219 533 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.219 533 G C 1.108 176.030 174.900 0.037 0.000 1.131 533 G CA 0.529 45.621 45.100 -0.013 0.000 0.775 533 G HN 0.183 nan 8.290 nan 0.000 0.547 534 L N -0.194 121.104 121.223 0.125 0.000 2.189 534 L HA 0.280 4.619 4.340 -0.002 0.000 0.199 534 L C 2.461 179.442 176.870 0.185 0.000 1.074 534 L CA 0.636 55.560 54.840 0.140 0.000 0.783 534 L CB -1.179 40.947 42.059 0.113 0.000 0.955 534 L HN 0.104 nan 8.230 nan 0.000 0.460 535 L N -0.116 121.250 121.223 0.237 0.000 2.509 535 L HA 0.192 4.530 4.340 -0.002 0.000 0.222 535 L C 1.352 178.497 176.870 0.459 0.000 1.123 535 L CA 0.618 55.654 54.840 0.326 0.000 0.856 535 L CB -1.166 41.018 42.059 0.207 0.000 0.985 535 L HN 0.248 nan 8.230 nan 0.000 0.456 536 G N 1.139 110.146 108.800 0.345 0.000 3.458 536 G HA2 0.041 4.000 3.960 -0.002 0.000 0.256 536 G HA3 0.041 4.000 3.960 -0.002 0.000 0.256 536 G C 0.067 175.099 174.900 0.221 0.000 0.938 536 G CA -0.063 45.180 45.100 0.238 0.000 1.890 536 G HN 0.187 nan 8.290 nan 0.000 0.639 537 N N 0.890 119.793 118.700 0.338 0.000 2.397 537 N HA 0.298 5.037 4.740 -0.002 0.000 0.291 537 N C -1.959 173.713 175.510 0.271 0.000 1.065 537 N CA -1.807 51.398 53.050 0.258 0.000 0.884 537 N CB 3.345 41.982 38.487 0.249 0.000 1.551 537 N HN -0.089 nan 8.380 nan 0.000 0.487 538 P HA -0.131 nan 4.420 nan 0.000 0.218 538 P C 1.653 178.942 177.300 -0.018 0.000 1.148 538 P CA 1.109 64.144 63.100 -0.108 0.000 0.822 538 P CB 0.179 31.721 31.700 -0.263 0.000 0.784 539 I N -1.688 119.076 120.570 0.324 0.000 2.315 539 I HA -0.213 3.956 4.170 -0.002 0.000 0.251 539 I C 1.746 178.168 176.117 0.509 0.000 1.125 539 I CA 1.904 63.527 61.300 0.538 0.000 1.392 539 I CB -1.433 36.914 38.000 0.578 0.000 1.065 539 I HN -0.140 nan 8.210 nan 0.000 0.424 540 C N 1.838 121.329 119.300 0.319 0.000 2.576 540 C HA 0.213 4.671 4.460 -0.002 0.000 0.267 540 C C 1.763 176.653 174.990 -0.167 0.000 1.364 540 C CA 0.166 59.287 59.018 0.171 0.000 1.723 540 C CB -2.388 25.551 27.740 0.332 0.000 1.778 540 C HN 0.725 nan 8.230 nan 0.000 0.572 541 S N 1.604 117.010 115.700 -0.490 0.000 2.614 541 S HA 0.241 4.710 4.470 -0.002 0.000 0.265 541 S C -1.682 172.611 174.600 -0.511 0.000 1.303 541 S CA -0.637 56.862 58.200 -1.169 0.000 1.000 541 S CB 0.736 63.379 63.200 -0.929 0.000 0.935 541 S HN 0.028 nan 8.310 nan 0.000 0.551 542 P HA -0.084 nan 4.420 nan 0.000 0.218 542 P C 1.319 178.515 177.300 -0.173 0.000 1.148 542 P CA 1.166 63.842 63.100 -0.707 0.000 0.822 542 P CB 0.062 31.312 31.700 -0.750 0.000 0.784 543 E N -1.315 118.801 120.200 -0.139 0.000 2.072 543 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 543 E C 1.422 178.183 176.600 0.267 0.000 0.985 543 E CA 1.424 57.850 56.400 0.043 0.000 0.801 543 E CB -0.673 29.029 29.700 0.004 0.000 0.750 543 E HN 0.400 nan 8.360 nan 0.000 0.452 544 Y N -2.176 118.121 120.300 -0.004 0.000 2.449 544 Y HA 0.086 4.635 4.550 -0.002 0.000 0.254 544 Y C 0.496 176.492 175.900 0.160 0.000 1.140 544 Y CA -0.756 57.356 58.100 0.021 0.000 1.272 544 Y CB 0.490 38.973 38.460 0.038 0.000 1.114 544 Y HN 0.117 nan 8.280 nan 0.000 0.525 545 W N 3.838 125.273 121.300 0.225 0.000 1.828 545 W HA 0.304 4.963 4.660 -0.002 0.000 0.369 545 W C -1.158 175.489 176.519 0.213 0.000 0.764 545 W CA -0.145 57.412 57.345 0.353 0.000 1.660 545 W CB -0.140 29.621 29.460 0.500 0.000 1.843 545 W HN -0.005 nan 8.180 nan 0.000 0.286 546 K N 0.793 121.017 120.400 -0.294 0.000 2.466 546 K HA 0.534 4.852 4.320 -0.002 0.000 0.260 546 K C 0.670 176.733 176.600 -0.894 0.000 1.011 546 K CA -0.517 55.483 56.287 -0.478 0.000 0.871 546 K CB 1.363 33.742 32.500 -0.202 0.000 1.404 546 K HN -0.083 nan 8.250 nan 0.000 0.450 547 A N 0.681 123.107 122.820 -0.657 0.000 1.908 547 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 547 A C 1.959 179.416 177.584 -0.213 0.000 1.181 547 A CA 2.370 54.136 52.037 -0.453 0.000 0.627 547 A CB -1.114 17.824 19.000 -0.103 0.000 0.818 547 A HN 0.763 nan 8.150 nan 0.000 0.445 548 S N -0.708 114.877 115.700 -0.193 0.000 2.400 548 S HA -0.164 4.305 4.470 -0.002 0.000 0.232 548 S C 1.722 176.179 174.600 -0.239 0.000 1.025 548 S CA 1.864 59.983 58.200 -0.135 0.000 0.993 548 S CB -1.296 61.836 63.200 -0.113 0.000 0.808 548 S HN 0.516 nan 8.310 nan 0.000 0.478 549 T N 1.335 115.612 114.554 -0.462 0.000 2.881 549 T HA 0.042 4.391 4.350 -0.002 0.000 0.270 549 T C 0.492 174.699 174.700 -0.821 0.000 1.068 549 T CA 1.123 62.767 62.100 -0.759 0.000 1.131 549 T CB -0.462 67.760 68.868 -1.076 0.000 0.871 549 T HN 0.626 nan 8.240 nan 0.000 0.479 550 F N -0.109 119.767 119.950 -0.124 0.000 2.735 550 F HA 0.483 5.008 4.527 -0.002 0.000 0.304 550 F C 1.572 177.425 175.800 0.088 0.000 1.119 550 F CA -0.617 57.380 58.000 -0.007 0.000 1.280 550 F CB 0.103 39.114 39.000 0.019 0.000 0.994 550 F HN 0.143 nan 8.300 nan 0.000 0.520 551 G N 0.455 109.380 108.800 0.209 0.000 2.153 551 G HA2 0.082 4.041 3.960 -0.002 0.000 0.252 551 G HA3 0.082 4.041 3.960 -0.002 0.000 0.252 551 G C 0.638 175.714 174.900 0.293 0.000 0.994 551 G CA 0.151 45.448 45.100 0.329 0.000 0.698 551 G HN 1.227 nan 8.290 nan 0.000 0.521 552 G N -1.375 107.540 108.800 0.192 0.000 2.306 552 G HA2 0.285 4.244 3.960 -0.002 0.000 0.262 552 G HA3 0.285 4.244 3.960 -0.002 0.000 0.262 552 G C 0.171 175.162 174.900 0.151 0.000 1.263 552 G CA 0.574 45.761 45.100 0.144 0.000 1.088 552 G HN 0.768 nan 8.290 nan 0.000 0.489 553 E N -0.692 119.581 120.200 0.122 0.000 2.107 553 E HA 0.079 4.427 4.350 -0.002 0.000 0.191 553 E C 2.734 179.406 176.600 0.120 0.000 0.982 553 E CA 1.698 58.180 56.400 0.135 0.000 0.809 553 E CB -0.165 29.584 29.700 0.080 0.000 0.756 553 E HN 0.496 nan 8.360 nan 0.000 0.459 554 V N -0.104 119.863 119.914 0.088 0.000 2.295 554 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 554 V C 2.232 178.380 176.094 0.089 0.000 1.049 554 V CA 2.005 64.342 62.300 0.062 0.000 1.024 554 V CB -1.075 30.766 31.823 0.031 0.000 0.648 554 V HN 0.444 nan 8.190 nan 0.000 0.447 555 G N -1.082 107.808 108.800 0.150 0.000 2.404 555 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.215 555 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.215 555 G C 1.545 176.505 174.900 0.100 0.000 1.174 555 G CA 0.726 45.934 45.100 0.180 0.000 0.780 555 G HN 0.384 nan 8.290 nan 0.000 0.537 556 F N 2.311 122.189 119.950 -0.119 0.000 2.126 556 F HA -0.055 4.471 4.527 -0.002 0.000 0.299 556 F C 2.391 178.035 175.800 -0.260 0.000 1.096 556 F CA 1.054 58.831 58.000 -0.373 0.000 1.255 556 F CB -0.386 38.475 39.000 -0.232 0.000 0.997 556 F HN 0.081 nan 8.300 nan 0.000 0.479 557 N N 0.484 119.168 118.700 -0.025 0.000 2.244 557 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 557 N C 2.080 177.557 175.510 -0.055 0.000 1.016 557 N CA 1.036 54.035 53.050 -0.085 0.000 0.866 557 N CB -0.422 38.044 38.487 -0.035 0.000 0.980 557 N HN 0.325 nan 8.380 nan 0.000 0.430 558 L N 0.088 121.301 121.223 -0.016 0.000 2.083 558 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 558 L C 2.241 179.126 176.870 0.025 0.000 1.083 558 L CA 0.810 55.657 54.840 0.012 0.000 0.752 558 L CB -0.737 41.346 42.059 0.040 0.000 0.899 558 L HN -0.051 nan 8.230 nan 0.000 0.433 559 V N 0.330 120.233 119.914 -0.018 0.000 2.237 559 V HA -0.279 3.839 4.120 -0.002 0.000 0.245 559 V C 2.507 178.655 176.094 0.090 0.000 1.046 559 V CA 1.833 64.166 62.300 0.056 0.000 1.007 559 V CB -0.493 31.312 31.823 -0.030 0.000 0.638 559 V HN 0.396 nan 8.190 nan 0.000 0.445 560 K N 0.039 120.401 120.400 -0.064 0.000 2.218 560 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 560 K C 1.711 178.322 176.600 0.019 0.000 1.046 560 K CA 1.881 58.138 56.287 -0.050 0.000 0.933 560 K CB -0.232 32.122 32.500 -0.243 0.000 0.728 560 K HN 0.738 nan 8.250 nan 0.000 0.454 561 T N -3.485 111.079 114.554 0.016 0.000 3.043 561 T HA 0.389 4.737 4.350 -0.002 0.000 0.272 561 T C 0.380 175.099 174.700 0.032 0.000 0.990 561 T CA -0.364 61.747 62.100 0.018 0.000 0.897 561 T CB 0.471 69.334 68.868 -0.008 0.000 1.111 561 T HN 0.072 nan 8.240 nan 0.000 0.529 562 A N 1.537 124.392 122.820 0.058 0.000 2.448 562 A HA 0.596 4.915 4.320 -0.002 0.000 0.239 562 A C 0.286 177.901 177.584 0.051 0.000 1.080 562 A CA 0.006 52.077 52.037 0.056 0.000 0.779 562 A CB -0.009 19.049 19.000 0.096 0.000 1.026 562 A HN 0.487 nan 8.150 nan 0.000 0.499 563 T N 1.206 115.769 114.554 0.015 0.000 2.889 563 T HA 0.341 4.689 4.350 -0.002 0.000 0.315 563 T C 0.908 175.580 174.700 -0.047 0.000 1.291 563 T CA -0.307 61.785 62.100 -0.012 0.000 1.028 563 T CB 1.244 70.087 68.868 -0.041 0.000 1.235 563 T HN 0.631 nan 8.240 nan 0.000 0.491 564 L N 2.431 123.604 121.223 -0.083 0.000 1.971 564 L HA -0.019 4.320 4.340 -0.002 0.000 0.215 564 L C 2.552 179.323 176.870 -0.165 0.000 1.072 564 L CA 2.083 56.846 54.840 -0.129 0.000 0.758 564 L CB -0.428 41.435 42.059 -0.327 0.000 0.889 564 L HN 0.763 nan 8.230 nan 0.000 0.433 565 K N -0.653 119.634 120.400 -0.189 0.000 2.144 565 K HA -0.280 4.039 4.320 -0.002 0.000 0.209 565 K C 2.141 178.657 176.600 -0.140 0.000 1.047 565 K CA 2.129 58.309 56.287 -0.177 0.000 0.927 565 K CB -0.073 32.327 32.500 -0.167 0.000 0.716 565 K HN 0.347 nan 8.250 nan 0.000 0.454 566 K N -0.214 120.117 120.400 -0.116 0.000 2.166 566 K HA -0.039 4.280 4.320 -0.002 0.000 0.201 566 K C 2.035 178.560 176.600 -0.126 0.000 1.052 566 K CA 0.797 57.024 56.287 -0.100 0.000 0.969 566 K CB -0.073 32.386 32.500 -0.067 0.000 0.761 566 K HN 0.112 nan 8.250 nan 0.000 0.459 567 L N 0.929 122.058 121.223 -0.157 0.000 2.042 567 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 567 L C 1.825 178.535 176.870 -0.266 0.000 1.076 567 L CA 1.616 56.304 54.840 -0.253 0.000 0.749 567 L CB -0.345 41.499 42.059 -0.359 0.000 0.893 567 L HN -0.130 nan 8.230 nan 0.000 0.432 568 V N -0.874 118.905 119.914 -0.225 0.000 2.231 568 V HA -0.278 3.840 4.120 -0.002 0.000 0.240 568 V C 2.545 178.541 176.094 -0.163 0.000 1.039 568 V CA 1.928 64.104 62.300 -0.207 0.000 0.998 568 V CB -0.895 30.814 31.823 -0.191 0.000 0.639 568 V HN 0.649 nan 8.190 nan 0.000 0.451 569 c N -0.173 118.344 118.600 -0.138 0.000 2.432 569 c HA -0.035 4.534 4.570 -0.002 0.000 0.280 569 c C 2.491 176.523 174.090 -0.096 0.000 1.353 569 c CA 0.292 56.555 56.329 -0.109 0.000 1.766 569 c CB -1.205 41.247 42.510 -0.096 0.000 1.924 569 c HN 0.493 nan 8.230 nan 0.000 0.509 570 L N 1.407 122.571 121.223 -0.099 0.000 2.551 570 L HA 0.005 4.343 4.340 -0.002 0.000 0.228 570 L C 1.704 178.520 176.870 -0.091 0.000 1.153 570 L CA 1.507 56.297 54.840 -0.083 0.000 0.851 570 L CB -0.648 41.367 42.059 -0.074 0.000 0.959 570 L HN 0.413 nan 8.230 nan 0.000 0.451 571 N N -1.586 117.047 118.700 -0.113 0.000 2.184 571 N HA 0.104 4.842 4.740 -0.002 0.000 0.206 571 N C 0.413 175.847 175.510 -0.126 0.000 1.151 571 N CA 0.419 53.396 53.050 -0.123 0.000 0.878 571 N CB 0.742 39.139 38.487 -0.150 0.000 1.014 571 N HN 0.345 nan 8.380 nan 0.000 0.512 572 T N -3.741 110.746 114.554 -0.110 0.000 2.926 572 T HA 0.563 4.911 4.350 -0.002 0.000 0.289 572 T C 1.288 175.943 174.700 -0.074 0.000 1.054 572 T CA -0.502 61.537 62.100 -0.101 0.000 1.015 572 T CB 1.972 70.780 68.868 -0.099 0.000 1.167 572 T HN -0.018 nan 8.240 nan 0.000 0.526 573 K N 0.725 121.089 120.400 -0.060 0.000 2.001 573 K HA 0.203 4.522 4.320 -0.002 0.000 0.208 573 K C 1.490 178.069 176.600 -0.036 0.000 1.048 573 K CA 1.718 57.980 56.287 -0.042 0.000 0.932 573 K CB -1.419 31.063 32.500 -0.030 0.000 0.715 573 K HN 1.077 nan 8.250 nan 0.000 0.437 574 T N -3.643 110.891 114.554 -0.034 0.000 2.949 574 T HA 0.460 4.809 4.350 -0.002 0.000 0.287 574 T C -0.181 174.495 174.700 -0.040 0.000 1.034 574 T CA -0.596 61.486 62.100 -0.030 0.000 1.018 574 T CB 1.447 70.305 68.868 -0.017 0.000 1.135 574 T HN 0.351 nan 8.240 nan 0.000 0.532 575 c N 4.067 122.646 118.600 -0.036 0.000 2.251 575 c HA 0.701 5.270 4.570 -0.002 0.000 0.323 575 c C -1.984 172.086 174.090 -0.032 0.000 1.241 575 c CA -1.320 54.981 56.329 -0.047 0.000 1.601 575 c CB -0.561 41.918 42.510 -0.051 0.000 2.251 575 c HN 0.868 nan 8.230 nan 0.000 0.488 576 P HA 0.226 nan 4.420 nan 0.000 0.301 576 P C -1.211 176.095 177.300 0.010 0.000 1.309 576 P CA -0.540 62.561 63.100 0.001 0.000 0.782 576 P CB 0.453 32.149 31.700 -0.006 0.000 1.282 577 Y N 0.208 120.477 120.300 -0.051 0.000 2.620 577 Y HA 0.333 4.882 4.550 -0.002 0.000 0.330 577 Y C -0.227 175.634 175.900 -0.065 0.000 1.186 577 Y CA 0.480 58.546 58.100 -0.057 0.000 1.467 577 Y CB 0.125 38.557 38.460 -0.046 0.000 1.262 577 Y HN 0.179 nan 8.280 nan 0.000 0.550 578 V N 5.793 125.261 119.914 -0.742 0.000 2.932 578 V HA 0.788 4.907 4.120 -0.002 0.000 0.307 578 V C -1.233 174.406 176.094 -0.759 0.000 1.147 578 V CA 0.186 62.168 62.300 -0.530 0.000 0.951 578 V CB 2.051 33.694 31.823 -0.300 0.000 1.031 578 V HN 0.934 nan 8.190 nan 0.000 0.426 579 S N 3.737 119.115 115.700 -0.536 0.000 2.735 579 S HA 0.376 4.844 4.470 -0.002 0.000 0.279 579 S C -0.600 173.869 174.600 -0.219 0.000 0.989 579 S CA -0.249 57.634 58.200 -0.529 0.000 0.883 579 S CB 0.635 63.371 63.200 -0.773 0.000 1.117 579 S HN 0.722 nan 8.310 nan 0.000 0.458 580 F N 1.508 121.436 119.950 -0.037 0.000 2.765 580 F HA 0.215 4.740 4.527 -0.002 0.000 0.302 580 F C 0.952 176.824 175.800 0.119 0.000 1.111 580 F CA -0.028 58.053 58.000 0.135 0.000 1.359 580 F CB 0.254 39.388 39.000 0.222 0.000 1.097 580 F HN 0.642 nan 8.300 nan 0.000 0.577 581 H N -2.051 117.160 119.070 0.235 0.000 2.637 581 H HA 0.525 5.079 4.556 -0.002 0.000 0.363 581 H C -0.476 174.988 175.328 0.227 0.000 1.131 581 H CA -1.659 54.482 56.048 0.155 0.000 1.183 581 H CB 0.536 30.338 29.762 0.067 0.000 1.637 581 H HN -0.137 nan 8.280 nan 0.000 0.531 582 V N 0.221 120.282 119.914 0.245 0.000 2.872 582 V HA 0.219 4.337 4.120 -0.002 0.000 0.307 582 V C -2.116 174.073 176.094 0.159 0.000 1.072 582 V CA -1.417 60.974 62.300 0.152 0.000 1.148 582 V CB -0.381 31.490 31.823 0.080 0.000 0.954 582 V HN 0.741 nan 8.190 nan 0.000 0.490 583 P HA 0.131 nan 4.420 nan 0.000 0.273 583 P C -0.218 177.096 177.300 0.023 0.000 1.258 583 P CA -0.112 62.954 63.100 -0.057 0.000 0.802 583 P CB 0.266 31.774 31.700 -0.320 0.000 1.040 584 D N 0.000 120.415 120.400 0.026 0.000 6.856 584 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 584 D CA 0.000 54.005 54.000 0.009 0.000 0.868 584 D CB 0.000 40.808 40.800 0.014 0.000 0.688 584 D HN 0.000 nan 8.370 nan 0.000 0.683