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 3l70_1_P DATA FIRST_RESID 2 DATA SEQUENCE APNIRKSHPL LKMINNSLID LPAPSNISAW WNFGSLLAVC LMTQILTGLL DATA SEQUENCE LAMHYTADTS LAFSSVAHTC RNVQYGWLIR NLHANGASFF FICIFLHIGR DATA SEQUENCE GLYYGSYLYK ETWNTGVILL LTLMATAFVG YVLPWGQMSF WGATVITNLF DATA SEQUENCE SAIPYIGHTL VEWAWGGFSV DNPTLTRFFA LHFLLPFAIA GITIIHLTFL DATA SEQUENCE HESGSNNPLG ISSDSDKIPF HPYYSFKDIL GLTLMLTPFL TLALFSPNLL DATA SEQUENCE GDPENFTPAN PLVTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAASVLI DATA SEQUENCE LFLIPFLHKS KQRTMTFRPL SQTLFWLLVA NLLILTWIGS QPVEHPFIII DATA SEQUENCE GQMASLSYFT ILLILFPTIG TLENKMLNY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 P HA -0.115 nan 4.420 nan 0.000 0.205 3 P C 0.134 177.441 177.300 0.012 0.000 1.164 3 P CA 1.295 64.402 63.100 0.011 0.000 0.938 3 P CB -0.471 31.235 31.700 0.010 0.000 0.777 4 N N 0.574 119.283 118.700 0.014 0.000 2.514 4 N HA 0.028 4.768 4.740 0.000 0.000 0.277 4 N C 0.902 176.424 175.510 0.019 0.000 1.126 4 N CA -0.373 52.685 53.050 0.014 0.000 0.978 4 N CB 1.145 39.640 38.487 0.014 0.000 1.106 4 N HN -0.041 nan 8.380 nan 0.000 0.461 5 I N 0.490 121.069 120.570 0.014 0.000 3.241 5 I HA -0.098 4.072 4.170 0.000 0.000 0.280 5 I C 2.117 178.254 176.117 0.033 0.000 1.320 5 I CA 0.635 61.949 61.300 0.022 0.000 1.413 5 I CB -1.207 36.788 38.000 -0.008 0.000 1.060 5 I HN 0.678 nan 8.210 nan 0.000 0.500 6 R N 1.424 121.940 120.500 0.025 0.000 2.200 6 R HA -0.052 4.288 4.340 0.000 0.000 0.208 6 R C 1.798 178.126 176.300 0.047 0.000 1.033 6 R CA 0.770 56.889 56.100 0.031 0.000 1.000 6 R CB 0.334 30.646 30.300 0.020 0.000 0.906 6 R HN 0.303 nan 8.270 nan 0.000 0.462 7 K N -0.734 119.692 120.400 0.043 0.000 2.287 7 K HA 0.052 4.372 4.320 0.000 0.000 0.199 7 K C 2.081 178.706 176.600 0.041 0.000 1.061 7 K CA 0.897 57.206 56.287 0.037 0.000 0.976 7 K CB 0.368 32.883 32.500 0.026 0.000 0.898 7 K HN 0.095 nan 8.250 nan 0.000 0.492 8 S N 0.584 116.315 115.700 0.051 0.000 2.345 8 S HA -0.149 4.321 4.470 0.000 0.000 0.219 8 S C 0.967 175.605 174.600 0.063 0.000 1.031 8 S CA 0.480 58.709 58.200 0.048 0.000 0.984 8 S CB -0.802 62.425 63.200 0.046 0.000 0.874 8 S HN 0.340 nan 8.310 nan 0.000 0.451 9 H N 5.775 124.844 119.070 -0.002 0.000 3.173 9 H HA 0.085 4.641 4.556 0.000 0.000 0.311 9 H C -1.496 173.830 175.328 -0.004 0.000 0.972 9 H CA -0.570 55.476 56.048 -0.003 0.000 1.384 9 H CB 0.663 30.423 29.762 -0.004 0.000 1.349 9 H HN 0.104 nan 8.280 nan 0.000 0.582 10 P HA -0.150 nan 4.420 nan 0.000 0.225 10 P C 0.921 178.072 177.300 -0.249 0.000 1.148 10 P CA 1.186 64.105 63.100 -0.301 0.000 0.779 10 P CB 0.547 32.081 31.700 -0.277 0.000 0.780 11 L N -1.558 119.464 121.223 -0.335 0.000 2.435 11 L HA 0.113 4.453 4.340 0.000 0.000 0.195 11 L C 2.736 179.705 176.870 0.165 0.000 1.072 11 L CA 0.296 55.139 54.840 0.004 0.000 0.833 11 L CB -0.767 41.358 42.059 0.110 0.000 1.081 11 L HN -0.190 nan 8.230 nan 0.000 0.485 12 L N 0.649 122.125 121.223 0.422 0.000 2.081 12 L HA -0.276 4.064 4.340 0.000 0.000 0.212 12 L C 2.659 179.592 176.870 0.104 0.000 1.080 12 L CA 1.450 56.404 54.840 0.190 0.000 0.754 12 L CB -0.602 41.532 42.059 0.126 0.000 0.893 12 L HN 0.330 nan 8.230 nan 0.000 0.433 13 K N 0.589 121.050 120.400 0.101 0.000 2.074 13 K HA -0.231 4.089 4.320 0.000 0.000 0.209 13 K C 2.109 178.725 176.600 0.025 0.000 1.048 13 K CA 1.704 58.019 56.287 0.046 0.000 0.926 13 K CB -0.081 32.432 32.500 0.022 0.000 0.713 13 K HN 0.277 nan 8.250 nan 0.000 0.444 14 M N 0.418 120.032 119.600 0.023 0.000 2.132 14 M HA -0.116 4.364 4.480 0.000 0.000 0.263 14 M C 2.224 178.533 176.300 0.016 0.000 1.065 14 M CA 1.432 56.741 55.300 0.015 0.000 1.122 14 M CB -0.272 32.333 32.600 0.009 0.000 1.365 14 M HN 0.136 nan 8.290 nan 0.000 0.411 15 I N 0.440 121.023 120.570 0.021 0.000 2.286 15 I HA -0.282 3.888 4.170 0.000 0.000 0.248 15 I C 2.200 178.315 176.117 -0.004 0.000 1.115 15 I CA 1.247 62.551 61.300 0.007 0.000 1.392 15 I CB -0.604 37.404 38.000 0.013 0.000 1.065 15 I HN 0.398 nan 8.210 nan 0.000 0.418 16 N N 1.341 120.046 118.700 0.009 0.000 2.171 16 N HA -0.141 4.599 4.740 0.000 0.000 0.184 16 N C 1.369 176.876 175.510 -0.005 0.000 1.021 16 N CA 1.231 54.288 53.050 0.011 0.000 0.854 16 N CB -0.068 38.432 38.487 0.023 0.000 0.994 16 N HN 0.162 nan 8.380 nan 0.000 0.426 17 N N -0.642 118.047 118.700 -0.017 0.000 2.521 17 N HA -0.000 4.740 4.740 0.000 0.000 0.188 17 N C 0.256 175.689 175.510 -0.128 0.000 1.146 17 N CA 0.753 53.771 53.050 -0.053 0.000 0.893 17 N CB 0.251 38.717 38.487 -0.035 0.000 0.975 17 N HN 0.447 nan 8.380 nan 0.000 0.451 18 S N -1.678 113.963 115.700 -0.098 0.000 2.817 18 S HA 0.313 4.783 4.470 0.000 0.000 0.262 18 S C 0.741 175.201 174.600 -0.234 0.000 1.051 18 S CA -0.394 57.736 58.200 -0.117 0.000 1.185 18 S CB 0.349 63.644 63.200 0.158 0.000 1.152 18 S HN 0.098 nan 8.310 nan 0.000 0.653 19 L N 0.324 121.421 121.223 -0.210 0.000 3.664 19 L HA 0.546 4.886 4.340 0.000 0.000 0.341 19 L C 0.343 177.242 176.870 0.049 0.000 1.247 19 L CA 0.231 54.873 54.840 -0.331 0.000 1.133 19 L CB 0.549 42.487 42.059 -0.201 0.000 1.498 19 L HN 0.237 nan 8.230 nan 0.000 0.628 20 I N -1.452 119.188 120.570 0.117 0.000 3.663 20 I HA 0.096 4.266 4.170 0.000 0.000 0.263 20 I C 0.400 176.652 176.117 0.224 0.000 1.104 20 I CA 0.167 61.605 61.300 0.231 0.000 1.426 20 I CB 0.758 38.821 38.000 0.106 0.000 1.771 20 I HN -0.080 nan 8.210 nan 0.000 0.402 21 D N 1.699 122.173 120.400 0.123 0.000 2.340 21 D HA 0.167 4.807 4.640 0.000 0.000 0.217 21 D C 0.287 176.635 176.300 0.080 0.000 1.081 21 D CA -0.021 54.040 54.000 0.103 0.000 0.842 21 D CB 0.318 41.154 40.800 0.061 0.000 0.934 21 D HN -0.017 nan 8.370 nan 0.000 0.511 22 L N 1.736 123.003 121.223 0.074 0.000 2.562 22 L HA 0.241 4.581 4.340 0.000 0.000 0.271 22 L C -2.450 174.469 176.870 0.081 0.000 1.167 22 L CA -1.202 53.639 54.840 0.001 0.000 0.917 22 L CB 0.261 42.261 42.059 -0.098 0.000 1.187 22 L HN -0.231 nan 8.230 nan 0.000 0.482 23 P HA 0.247 nan 4.420 nan 0.000 0.270 23 P C -1.184 176.150 177.300 0.057 0.000 1.242 23 P CA 0.119 63.253 63.100 0.056 0.000 0.768 23 P CB 0.827 32.539 31.700 0.021 0.000 0.820 24 A N 5.713 128.596 122.820 0.104 0.000 2.374 24 A HA 0.726 5.046 4.320 0.000 0.000 0.317 24 A C -2.688 174.912 177.584 0.027 0.000 1.094 24 A CA -2.263 49.801 52.037 0.044 0.000 0.765 24 A CB 0.701 19.720 19.000 0.032 0.000 1.268 24 A HN 0.272 nan 8.150 nan 0.000 0.438 25 P HA 0.030 nan 4.420 nan 0.000 0.267 25 P C 0.931 178.220 177.300 -0.018 0.000 1.200 25 P CA 0.442 63.492 63.100 -0.084 0.000 0.772 25 P CB 0.751 32.334 31.700 -0.195 0.000 0.855 26 S N 0.904 116.581 115.700 -0.038 0.000 2.489 26 S HA -0.086 4.384 4.470 0.000 0.000 0.228 26 S C 1.075 175.637 174.600 -0.063 0.000 0.995 26 S CA 0.553 58.718 58.200 -0.058 0.000 0.934 26 S CB -0.718 62.411 63.200 -0.118 0.000 0.771 26 S HN 0.579 nan 8.310 nan 0.000 0.522 27 N N 2.054 120.696 118.700 -0.097 0.000 2.238 27 N HA 0.114 4.854 4.740 0.000 0.000 0.222 27 N C 0.364 175.745 175.510 -0.215 0.000 1.133 27 N CA -0.475 52.503 53.050 -0.120 0.000 0.854 27 N CB -0.386 38.039 38.487 -0.104 0.000 1.041 27 N HN 0.708 nan 8.380 nan 0.000 0.510 28 I N -0.002 120.386 120.570 -0.303 0.000 2.588 28 I HA 0.198 4.368 4.170 0.000 0.000 0.283 28 I C 0.718 176.721 176.117 -0.190 0.000 1.119 28 I CA -0.727 60.196 61.300 -0.628 0.000 1.419 28 I CB 0.802 38.196 38.000 -1.011 0.000 1.394 28 I HN 0.028 nan 8.210 nan 0.000 0.562 29 S N 4.649 120.303 115.700 -0.077 0.000 2.607 29 S HA 0.558 5.028 4.470 0.000 0.000 0.272 29 S C 1.335 176.050 174.600 0.191 0.000 1.166 29 S CA -0.236 58.042 58.200 0.129 0.000 1.021 29 S CB 1.052 64.385 63.200 0.221 0.000 1.113 29 S HN 0.889 nan 8.310 nan 0.000 0.531 30 A N -0.715 122.111 122.820 0.010 0.000 2.067 30 A HA 0.059 4.379 4.320 0.000 0.000 0.219 30 A C 1.672 179.157 177.584 -0.165 0.000 1.158 30 A CA 0.727 52.669 52.037 -0.158 0.000 0.661 30 A CB -1.220 17.579 19.000 -0.335 0.000 0.801 30 A HN 0.870 nan 8.150 nan 0.000 0.452 31 W N -1.487 119.983 121.300 0.283 0.000 2.525 31 W HA -0.065 4.595 4.660 0.000 0.000 0.259 31 W C 1.747 178.391 176.519 0.208 0.000 1.253 31 W CA -0.210 57.331 57.345 0.326 0.000 1.262 31 W CB -0.108 29.493 29.460 0.235 0.000 1.122 31 W HN 0.456 nan 8.180 nan 0.000 0.607 32 W N 0.072 121.481 121.300 0.181 0.000 3.256 32 W HA 0.015 4.675 4.660 0.000 0.000 0.269 32 W C 0.771 177.331 176.519 0.068 0.000 1.310 32 W CA 0.183 57.607 57.345 0.132 0.000 1.673 32 W CB -0.394 29.081 29.460 0.025 0.000 1.115 32 W HN -0.069 nan 8.180 nan 0.000 0.686 33 N N -0.046 118.679 118.700 0.042 0.000 2.463 33 N HA -0.064 4.676 4.740 0.000 0.000 0.181 33 N C 1.111 176.484 175.510 -0.228 0.000 1.078 33 N CA 0.856 53.821 53.050 -0.141 0.000 0.902 33 N CB -0.529 37.752 38.487 -0.343 0.000 0.970 33 N HN -0.052 nan 8.380 nan 0.000 0.451 34 F N -0.111 119.936 119.950 0.162 0.000 2.407 34 F HA 0.181 4.708 4.527 0.000 0.000 0.299 34 F C 2.364 178.153 175.800 -0.017 0.000 1.097 34 F CA 0.446 58.502 58.000 0.093 0.000 1.422 34 F CB -0.822 38.278 39.000 0.165 0.000 1.067 34 F HN 0.032 nan 8.300 nan 0.000 0.539 35 G N 0.055 108.974 108.800 0.198 0.000 2.433 35 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 35 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 35 G C 1.844 176.746 174.900 0.004 0.000 1.186 35 G CA 1.250 46.364 45.100 0.023 0.000 0.779 35 G HN 0.428 nan 8.290 nan 0.000 0.543 36 S N 0.638 116.383 115.700 0.076 0.000 2.382 36 S HA 0.012 4.482 4.470 0.000 0.000 0.228 36 S C 2.361 176.969 174.600 0.012 0.000 1.027 36 S CA 1.123 59.361 58.200 0.063 0.000 0.991 36 S CB -0.405 62.875 63.200 0.134 0.000 0.823 36 S HN 0.278 nan 8.310 nan 0.000 0.469 37 L N 0.649 121.883 121.223 0.018 0.000 2.093 37 L HA 0.009 4.349 4.340 0.000 0.000 0.208 37 L C 2.652 179.477 176.870 -0.075 0.000 1.085 37 L CA 1.006 55.871 54.840 0.041 0.000 0.755 37 L CB -0.603 41.523 42.059 0.111 0.000 0.904 37 L HN 0.307 nan 8.230 nan 0.000 0.435 38 L N -0.468 120.658 121.223 -0.163 0.000 2.042 38 L HA -0.229 4.111 4.340 0.000 0.000 0.210 38 L C 2.874 179.505 176.870 -0.398 0.000 1.076 38 L CA 1.224 55.843 54.840 -0.368 0.000 0.749 38 L CB -0.679 41.185 42.059 -0.325 0.000 0.893 38 L HN 0.263 nan 8.230 nan 0.000 0.432 39 A N -0.343 122.352 122.820 -0.208 0.000 1.858 39 A HA -0.165 4.155 4.320 0.000 0.000 0.216 39 A C 2.299 179.782 177.584 -0.168 0.000 1.190 39 A CA 1.875 53.821 52.037 -0.151 0.000 0.617 39 A CB -0.931 18.028 19.000 -0.069 0.000 0.827 39 A HN 0.175 nan 8.150 nan 0.000 0.443 40 V N -0.993 118.844 119.914 -0.127 0.000 2.392 40 V HA -0.314 3.806 4.120 0.000 0.000 0.249 40 V C 2.677 178.665 176.094 -0.177 0.000 1.059 40 V CA 1.919 64.155 62.300 -0.108 0.000 1.051 40 V CB -1.118 30.674 31.823 -0.051 0.000 0.658 40 V HN 0.797 nan 8.190 nan 0.000 0.455 41 C N -0.313 118.818 119.300 -0.282 0.000 2.413 41 C HA -0.156 4.304 4.460 0.000 0.000 0.276 41 C C 2.661 177.352 174.990 -0.497 0.000 1.236 41 C CA 1.457 60.211 59.018 -0.440 0.000 1.735 41 C CB -0.984 26.325 27.740 -0.718 0.000 2.031 41 C HN 0.606 nan 8.230 nan 0.000 0.474 42 L N 0.589 121.480 121.223 -0.553 0.000 2.046 42 L HA -0.087 4.253 4.340 0.000 0.000 0.208 42 L C 2.375 179.182 176.870 -0.105 0.000 1.077 42 L CA 2.118 56.847 54.840 -0.186 0.000 0.747 42 L CB -0.672 41.336 42.059 -0.084 0.000 0.896 42 L HN 0.349 nan 8.230 nan 0.000 0.432 43 M N -1.415 118.113 119.600 -0.119 0.000 2.159 43 M HA -0.190 4.290 4.480 0.000 0.000 0.263 43 M C 1.982 178.246 176.300 -0.061 0.000 1.063 43 M CA 2.175 57.429 55.300 -0.077 0.000 1.110 43 M CB -0.507 32.056 32.600 -0.063 0.000 1.374 43 M HN 0.286 nan 8.290 nan 0.000 0.411 44 T N -0.355 114.157 114.554 -0.070 0.000 2.777 44 T HA -0.125 4.225 4.350 0.000 0.000 0.266 44 T C 1.869 176.580 174.700 0.019 0.000 1.040 44 T CA 0.892 62.972 62.100 -0.034 0.000 1.141 44 T CB -0.135 68.703 68.868 -0.050 0.000 0.868 44 T HN 0.308 nan 8.240 nan 0.000 0.444 45 Q N 0.630 120.442 119.800 0.021 0.000 2.050 45 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 45 Q C 2.440 178.507 176.000 0.111 0.000 0.980 45 Q CA 1.198 57.058 55.803 0.096 0.000 0.840 45 Q CB -0.606 28.182 28.738 0.082 0.000 0.898 45 Q HN 0.533 nan 8.270 nan 0.000 0.424 46 I N 0.297 120.851 120.570 -0.027 0.000 2.208 46 I HA -0.294 3.876 4.170 0.000 0.000 0.245 46 I C 2.251 178.331 176.117 -0.061 0.000 1.097 46 I CA 0.637 61.864 61.300 -0.123 0.000 1.363 46 I CB -0.242 37.635 38.000 -0.206 0.000 1.051 46 I HN 0.157 nan 8.210 nan 0.000 0.413 47 L N 0.609 121.819 121.223 -0.021 0.000 1.994 47 L HA -0.211 4.129 4.340 0.000 0.000 0.208 47 L C 2.794 179.656 176.870 -0.013 0.000 1.071 47 L CA 2.623 57.456 54.840 -0.012 0.000 0.745 47 L CB -1.033 41.020 42.059 -0.011 0.000 0.892 47 L HN 0.439 nan 8.230 nan 0.000 0.431 48 T N -3.699 110.871 114.554 0.028 0.000 2.915 48 T HA -0.040 4.310 4.350 0.000 0.000 0.269 48 T C 1.923 176.542 174.700 -0.136 0.000 1.071 48 T CA 0.800 62.911 62.100 0.017 0.000 1.132 48 T CB -1.236 67.719 68.868 0.144 0.000 0.878 48 T HN 0.397 nan 8.240 nan 0.000 0.479 49 G N 1.718 110.419 108.800 -0.166 0.000 2.414 49 G HA2 -0.026 3.934 3.960 0.000 0.000 0.215 49 G HA3 -0.026 3.934 3.960 0.000 0.000 0.215 49 G C 1.503 176.235 174.900 -0.281 0.000 1.188 49 G CA 0.686 45.528 45.100 -0.431 0.000 0.783 49 G HN 0.504 nan 8.290 nan 0.000 0.537 50 L N 0.005 121.110 121.223 -0.197 0.000 2.012 50 L HA -0.085 4.255 4.340 0.000 0.000 0.210 50 L C 2.967 179.820 176.870 -0.028 0.000 1.073 50 L CA 0.807 55.570 54.840 -0.128 0.000 0.748 50 L CB -0.448 41.585 42.059 -0.043 0.000 0.891 50 L HN 0.188 nan 8.230 nan 0.000 0.431 51 L N -0.678 120.534 121.223 -0.018 0.000 2.081 51 L HA -0.272 4.068 4.340 0.000 0.000 0.212 51 L C 2.484 179.416 176.870 0.104 0.000 1.080 51 L CA 1.276 56.144 54.840 0.047 0.000 0.754 51 L CB -0.400 41.671 42.059 0.020 0.000 0.893 51 L HN 0.313 nan 8.230 nan 0.000 0.433 52 L N -0.850 120.375 121.223 0.003 0.000 2.072 52 L HA -0.109 4.231 4.340 0.000 0.000 0.205 52 L C 2.858 179.811 176.870 0.137 0.000 1.079 52 L CA 0.927 55.790 54.840 0.039 0.000 0.752 52 L CB -0.670 41.313 42.059 -0.126 0.000 0.906 52 L HN 0.199 nan 8.230 nan 0.000 0.436 53 A N -0.062 122.821 122.820 0.105 0.000 2.032 53 A HA -0.242 4.078 4.320 0.000 0.000 0.221 53 A C 2.188 179.934 177.584 0.271 0.000 1.165 53 A CA 1.725 53.932 52.037 0.284 0.000 0.645 53 A CB -0.574 18.589 19.000 0.271 0.000 0.807 53 A HN 0.421 nan 8.150 nan 0.000 0.453 54 M N -1.546 118.140 119.600 0.144 0.000 2.686 54 M HA -0.040 4.440 4.480 0.000 0.000 0.246 54 M C 0.662 176.795 176.300 -0.279 0.000 1.096 54 M CA 0.975 56.253 55.300 -0.037 0.000 1.076 54 M CB -0.153 32.380 32.600 -0.111 0.000 1.504 54 M HN 0.578 nan 8.290 nan 0.000 0.524 55 H N -3.265 115.894 119.070 0.147 0.000 3.398 55 H HA 0.178 4.734 4.556 0.000 0.000 0.260 55 H C -0.695 174.727 175.328 0.157 0.000 1.189 55 H CA -0.383 55.755 56.048 0.151 0.000 1.145 55 H CB 0.595 30.448 29.762 0.151 0.000 1.599 55 H HN 0.183 nan 8.280 nan 0.000 0.615 56 Y N 1.265 121.607 120.300 0.069 0.000 2.354 56 Y HA 0.500 5.050 4.550 0.000 0.000 0.322 56 Y C -0.362 175.449 175.900 -0.149 0.000 1.253 56 Y CA -0.426 57.640 58.100 -0.057 0.000 1.272 56 Y CB 1.356 39.731 38.460 -0.142 0.000 1.255 56 Y HN -0.117 nan 8.280 nan 0.000 0.500 57 T N 4.534 118.440 114.554 -1.079 0.000 2.965 57 T HA 0.511 4.861 4.350 0.000 0.000 0.306 57 T C -0.850 173.145 174.700 -1.175 0.000 0.991 57 T CA -0.491 61.115 62.100 -0.823 0.000 1.001 57 T CB 0.667 69.264 68.868 -0.450 0.000 0.984 57 T HN 0.795 nan 8.240 nan 0.000 0.446 58 A N 3.494 125.792 122.820 -0.869 0.000 2.906 58 A HA 0.529 4.849 4.320 0.000 0.000 0.289 58 A C -0.004 177.358 177.584 -0.370 0.000 1.675 58 A CA -0.047 51.664 52.037 -0.543 0.000 1.372 58 A CB -0.598 18.277 19.000 -0.208 0.000 1.091 58 A HN 0.819 nan 8.150 nan 0.000 0.579 59 D N 0.330 120.469 120.400 -0.435 0.000 2.937 59 D HA 0.299 4.939 4.640 0.000 0.000 0.215 59 D C 1.294 177.319 176.300 -0.458 0.000 1.274 59 D CA 0.295 54.074 54.000 -0.369 0.000 0.869 59 D CB 1.285 41.921 40.800 -0.274 0.000 1.675 59 D HN 0.251 nan 8.370 nan 0.000 0.538 60 T N -0.471 113.749 114.554 -0.556 0.000 2.803 60 T HA -0.212 4.138 4.350 0.000 0.000 0.269 60 T C 1.760 176.291 174.700 -0.282 0.000 1.052 60 T CA 1.635 63.315 62.100 -0.699 0.000 1.136 60 T CB -0.353 68.207 68.868 -0.512 0.000 0.864 60 T HN 0.310 nan 8.240 nan 0.000 0.467 61 S N 0.570 116.152 115.700 -0.196 0.000 2.561 61 S HA 0.255 4.725 4.470 0.000 0.000 0.225 61 S C 1.563 176.114 174.600 -0.081 0.000 0.977 61 S CA 0.107 58.248 58.200 -0.099 0.000 0.926 61 S CB -0.431 62.715 63.200 -0.091 0.000 0.769 61 S HN 0.599 nan 8.310 nan 0.000 0.533 62 L N -0.619 120.523 121.223 -0.136 0.000 3.128 62 L HA 0.480 4.820 4.340 0.000 0.000 0.277 62 L C 2.454 179.241 176.870 -0.139 0.000 1.171 62 L CA 0.442 55.210 54.840 -0.121 0.000 1.008 62 L CB -0.346 41.609 42.059 -0.173 0.000 1.442 62 L HN 0.259 nan 8.230 nan 0.000 0.584 63 A N 1.106 123.813 122.820 -0.189 0.000 1.849 63 A HA -0.297 4.023 4.320 0.000 0.000 0.217 63 A C 2.050 179.691 177.584 0.095 0.000 1.202 63 A CA 2.128 54.075 52.037 -0.150 0.000 0.629 63 A CB -0.926 18.044 19.000 -0.050 0.000 0.834 63 A HN 0.349 nan 8.150 nan 0.000 0.447 64 F N 1.852 121.855 119.950 0.088 0.000 2.043 64 F HA -0.291 4.236 4.527 0.000 0.000 0.297 64 F C 2.917 178.759 175.800 0.069 0.000 1.118 64 F CA 2.763 60.826 58.000 0.105 0.000 1.202 64 F CB -0.404 38.665 39.000 0.115 0.000 0.965 64 F HN 0.335 nan 8.300 nan 0.000 0.482 65 S N -0.597 115.244 115.700 0.236 0.000 2.423 65 S HA -0.183 4.287 4.470 0.000 0.000 0.231 65 S C 2.179 176.810 174.600 0.052 0.000 1.014 65 S CA 1.053 59.331 58.200 0.131 0.000 0.965 65 S CB -1.204 62.086 63.200 0.151 0.000 0.785 65 S HN 0.584 nan 8.310 nan 0.000 0.495 66 S N 1.523 117.232 115.700 0.015 0.000 2.383 66 S HA -0.029 4.441 4.470 0.000 0.000 0.227 66 S C 1.817 176.486 174.600 0.114 0.000 1.026 66 S CA 0.973 59.198 58.200 0.042 0.000 0.981 66 S CB -0.984 62.157 63.200 -0.099 0.000 0.818 66 S HN 0.364 nan 8.310 nan 0.000 0.472 67 V N 2.483 122.429 119.914 0.053 0.000 2.358 67 V HA -0.073 4.047 4.120 0.000 0.000 0.246 67 V C 3.175 179.233 176.094 -0.060 0.000 1.047 67 V CA 1.636 63.940 62.300 0.006 0.000 1.035 67 V CB -1.464 30.308 31.823 -0.084 0.000 0.658 67 V HN 0.683 nan 8.190 nan 0.000 0.452 68 A N -0.572 122.173 122.820 -0.125 0.000 1.902 68 A HA -0.288 4.032 4.320 0.000 0.000 0.217 68 A C 2.259 179.855 177.584 0.020 0.000 1.181 68 A CA 1.926 53.916 52.037 -0.078 0.000 0.623 68 A CB -0.925 18.028 19.000 -0.079 0.000 0.818 68 A HN 0.736 nan 8.150 nan 0.000 0.443 69 H N -0.056 119.003 119.070 -0.017 0.000 2.387 69 H HA -0.115 4.441 4.556 0.000 0.000 0.299 69 H C 1.870 177.191 175.328 -0.011 0.000 1.090 69 H CA 2.021 58.069 56.048 0.001 0.000 1.332 69 H CB -0.235 29.535 29.762 0.012 0.000 1.386 69 H HN 0.406 nan 8.280 nan 0.000 0.516 70 T N 0.316 114.798 114.554 -0.119 0.000 2.708 70 T HA -0.154 4.196 4.350 0.000 0.000 0.266 70 T C 2.442 177.040 174.700 -0.171 0.000 1.037 70 T CA 1.482 63.453 62.100 -0.214 0.000 1.146 70 T CB -0.673 68.165 68.868 -0.050 0.000 0.865 70 T HN 0.489 nan 8.240 nan 0.000 0.435 71 C N 1.005 120.272 119.300 -0.054 0.000 2.435 71 C HA 0.070 4.530 4.460 0.000 0.000 0.279 71 C C 2.829 177.850 174.990 0.052 0.000 1.321 71 C CA 0.389 59.438 59.018 0.052 0.000 1.752 71 C CB -0.960 26.831 27.740 0.085 0.000 1.959 71 C HN 0.507 nan 8.230 nan 0.000 0.500 72 R N 0.306 120.790 120.500 -0.028 0.000 2.156 72 R HA 0.075 4.415 4.340 0.000 0.000 0.207 72 R C 1.546 177.798 176.300 -0.081 0.000 1.040 72 R CA 0.728 56.810 56.100 -0.030 0.000 1.013 72 R CB -0.020 30.276 30.300 -0.007 0.000 0.931 72 R HN 0.542 nan 8.270 nan 0.000 0.465 73 N N -0.414 118.163 118.700 -0.205 0.000 2.460 73 N HA 0.052 4.792 4.740 0.000 0.000 0.193 73 N C 0.036 175.399 175.510 -0.246 0.000 1.080 73 N CA 0.221 53.136 53.050 -0.225 0.000 0.869 73 N CB 0.625 38.948 38.487 -0.273 0.000 1.201 73 N HN -0.137 nan 8.380 nan 0.000 0.457 74 V N 3.683 123.381 119.914 -0.360 0.000 2.655 74 V HA 0.001 4.121 4.120 0.000 0.000 0.300 74 V C 0.445 176.416 176.094 -0.206 0.000 1.044 74 V CA -0.278 61.822 62.300 -0.333 0.000 1.095 74 V CB 0.701 32.179 31.823 -0.574 0.000 0.952 74 V HN 0.169 nan 8.190 nan 0.000 0.485 75 Q N 4.482 124.193 119.800 -0.149 0.000 2.239 75 Q HA 0.052 4.392 4.340 0.000 0.000 0.286 75 Q C 0.175 176.106 176.000 -0.115 0.000 1.102 75 Q CA 0.421 56.127 55.803 -0.162 0.000 0.936 75 Q CB -0.458 28.267 28.738 -0.022 0.000 1.127 75 Q HN 0.766 nan 8.270 nan 0.000 0.380 76 Y N -0.185 120.031 120.300 -0.141 0.000 4.324 76 Y HA -0.338 4.212 4.550 0.000 0.000 0.224 76 Y C 1.549 177.159 175.900 -0.483 0.000 1.113 76 Y CA 0.554 58.405 58.100 -0.414 0.000 1.887 76 Y CB -1.765 36.489 38.460 -0.343 0.000 1.602 76 Y HN 0.779 nan 8.280 nan 0.000 0.654 77 G N 0.682 109.350 108.800 -0.221 0.000 2.418 77 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 77 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 77 G C 1.352 176.163 174.900 -0.149 0.000 1.158 77 G CA 0.947 45.933 45.100 -0.191 0.000 0.771 77 G HN 0.807 nan 8.290 nan 0.000 0.545 78 W N 0.744 122.015 121.300 -0.050 0.000 2.342 78 W HA -0.040 4.620 4.660 0.000 0.000 0.297 78 W C 1.747 178.278 176.519 0.019 0.000 1.213 78 W CA 0.854 58.188 57.345 -0.018 0.000 1.251 78 W CB -1.097 28.348 29.460 -0.026 0.000 1.136 78 W HN 0.199 nan 8.180 nan 0.000 0.526 79 L N 1.787 122.290 121.223 -1.199 0.000 2.056 79 L HA -0.055 4.285 4.340 0.000 0.000 0.207 79 L C 2.528 179.160 176.870 -0.397 0.000 1.078 79 L CA 1.793 55.985 54.840 -1.080 0.000 0.749 79 L CB -1.000 40.288 42.059 -1.285 0.000 0.901 79 L HN -0.080 nan 8.230 nan 0.000 0.433 80 I N -0.778 119.613 120.570 -0.299 0.000 2.226 80 I HA -0.241 3.929 4.170 0.000 0.000 0.245 80 I C 2.682 178.785 176.117 -0.023 0.000 1.100 80 I CA 0.901 62.121 61.300 -0.132 0.000 1.374 80 I CB -0.498 37.436 38.000 -0.111 0.000 1.057 80 I HN 0.298 nan 8.210 nan 0.000 0.413 81 R N 1.599 122.091 120.500 -0.013 0.000 2.083 81 R HA -0.169 4.171 4.340 0.000 0.000 0.237 81 R C 1.816 178.196 176.300 0.133 0.000 1.137 81 R CA 1.925 58.066 56.100 0.068 0.000 0.951 81 R CB -0.946 29.392 30.300 0.064 0.000 0.851 81 R HN 0.505 nan 8.270 nan 0.000 0.434 82 N N 0.266 119.040 118.700 0.124 0.000 2.043 82 N HA -0.182 4.558 4.740 0.000 0.000 0.193 82 N C 2.042 177.656 175.510 0.174 0.000 1.037 82 N CA 1.572 54.722 53.050 0.167 0.000 0.851 82 N CB -0.224 38.372 38.487 0.181 0.000 1.027 82 N HN 0.154 nan 8.380 nan 0.000 0.422 83 L N 0.014 121.297 121.223 0.100 0.000 2.079 83 L HA -0.229 4.111 4.340 0.000 0.000 0.210 83 L C 2.448 179.485 176.870 0.280 0.000 1.081 83 L CA 1.217 56.151 54.840 0.156 0.000 0.752 83 L CB -0.555 41.516 42.059 0.021 0.000 0.896 83 L HN 0.313 nan 8.230 nan 0.000 0.433 84 H N -0.220 118.925 119.070 0.126 0.000 2.307 84 H HA -0.071 4.485 4.556 0.000 0.000 0.303 84 H C 2.169 177.595 175.328 0.164 0.000 1.073 84 H CA 1.536 57.659 56.048 0.124 0.000 1.338 84 H CB 0.032 29.842 29.762 0.079 0.000 1.389 84 H HN 0.252 nan 8.280 nan 0.000 0.503 85 A N 0.362 123.313 122.820 0.219 0.000 1.865 85 A HA -0.233 4.087 4.320 0.000 0.000 0.217 85 A C 2.200 179.910 177.584 0.209 0.000 1.191 85 A CA 2.069 54.218 52.037 0.187 0.000 0.623 85 A CB -0.819 18.306 19.000 0.209 0.000 0.826 85 A HN 0.670 nan 8.150 nan 0.000 0.444 86 N N -0.515 118.357 118.700 0.286 0.000 2.309 86 N HA -0.015 4.725 4.740 0.000 0.000 0.182 86 N C 1.730 177.381 175.510 0.236 0.000 1.018 86 N CA 0.785 54.055 53.050 0.367 0.000 0.876 86 N CB -0.236 38.572 38.487 0.535 0.000 0.972 86 N HN 0.498 nan 8.380 nan 0.000 0.434 87 G N 0.598 109.503 108.800 0.176 0.000 2.432 87 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 87 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 87 G C 1.566 176.458 174.900 -0.013 0.000 1.135 87 G CA 0.802 45.849 45.100 -0.088 0.000 0.767 87 G HN 0.366 nan 8.290 nan 0.000 0.550 88 A N 0.656 123.482 122.820 0.010 0.000 1.940 88 A HA -0.012 4.309 4.320 0.000 0.000 0.219 88 A C 2.691 180.291 177.584 0.028 0.000 1.176 88 A CA 2.288 54.315 52.037 -0.017 0.000 0.631 88 A CB -0.604 18.379 19.000 -0.028 0.000 0.814 88 A HN 0.314 nan 8.150 nan 0.000 0.446 89 S N -1.610 114.193 115.700 0.172 0.000 2.368 89 S HA -0.074 4.396 4.470 0.000 0.000 0.224 89 S C 1.631 176.435 174.600 0.340 0.000 1.029 89 S CA 1.212 59.636 58.200 0.373 0.000 0.988 89 S CB -0.464 63.140 63.200 0.673 0.000 0.838 89 S HN 0.613 nan 8.310 nan 0.000 0.462 90 F N 1.268 121.195 119.950 -0.039 0.000 2.126 90 F HA -0.150 4.377 4.527 0.000 0.000 0.299 90 F C 1.842 177.592 175.800 -0.083 0.000 1.096 90 F CA 1.235 59.131 58.000 -0.174 0.000 1.255 90 F CB -0.324 38.279 39.000 -0.662 0.000 0.997 90 F HN 0.178 nan 8.300 nan 0.000 0.479 91 F N 0.025 119.925 119.950 -0.083 0.000 2.069 91 F HA -0.208 4.319 4.527 0.000 0.000 0.298 91 F C 2.071 177.557 175.800 -0.525 0.000 1.113 91 F CA 1.674 59.490 58.000 -0.306 0.000 1.214 91 F CB -1.162 37.586 39.000 -0.421 0.000 0.978 91 F HN -0.032 nan 8.300 nan 0.000 0.474 92 F N -0.138 119.644 119.950 -0.280 0.000 2.186 92 F HA -0.167 4.360 4.527 0.000 0.000 0.299 92 F C 2.400 177.933 175.800 -0.444 0.000 1.090 92 F CA 1.235 58.842 58.000 -0.655 0.000 1.307 92 F CB -0.716 37.663 39.000 -1.035 0.000 1.019 92 F HN -0.100 nan 8.300 nan 0.000 0.489 93 I N -0.958 119.724 120.570 0.187 0.000 2.127 93 I HA -0.386 3.784 4.170 0.000 0.000 0.241 93 I C 2.440 178.512 176.117 -0.076 0.000 1.075 93 I CA 1.234 62.675 61.300 0.234 0.000 1.334 93 I CB -0.713 37.359 38.000 0.121 0.000 1.040 93 I HN 0.216 nan 8.210 nan 0.000 0.405 94 C N 0.388 119.536 119.300 -0.255 0.000 2.413 94 C HA -0.186 4.274 4.460 0.000 0.000 0.276 94 C C 2.771 177.636 174.990 -0.208 0.000 1.248 94 C CA 0.678 59.528 59.018 -0.279 0.000 1.742 94 C CB -0.800 26.781 27.740 -0.266 0.000 2.017 94 C HN 0.492 nan 8.230 nan 0.000 0.481 95 I N -0.223 120.206 120.570 -0.236 0.000 2.394 95 I HA -0.163 4.007 4.170 0.000 0.000 0.251 95 I C 1.979 178.063 176.117 -0.056 0.000 1.136 95 I CA 1.577 62.752 61.300 -0.208 0.000 1.425 95 I CB -0.142 37.612 38.000 -0.409 0.000 1.079 95 I HN 0.185 nan 8.210 nan 0.000 0.425 96 F N 0.497 120.445 119.950 -0.005 0.000 2.206 96 F HA -0.102 4.425 4.527 0.000 0.000 0.298 96 F C 2.176 177.940 175.800 -0.061 0.000 1.090 96 F CA 1.056 59.055 58.000 -0.003 0.000 1.323 96 F CB -0.955 38.082 39.000 0.062 0.000 1.028 96 F HN -0.008 nan 8.300 nan 0.000 0.492 97 L N -1.136 120.088 121.223 0.002 0.000 2.093 97 L HA -0.211 4.129 4.340 0.000 0.000 0.208 97 L C 2.481 179.300 176.870 -0.084 0.000 1.085 97 L CA 1.426 56.154 54.840 -0.187 0.000 0.755 97 L CB -0.900 40.695 42.059 -0.774 0.000 0.904 97 L HN 0.150 nan 8.230 nan 0.000 0.435 98 H N 0.663 119.648 119.070 -0.143 0.000 2.319 98 H HA -0.163 4.393 4.556 0.000 0.000 0.299 98 H C 2.189 177.538 175.328 0.034 0.000 1.092 98 H CA 1.952 58.013 56.048 0.021 0.000 1.302 98 H CB -0.010 29.770 29.762 0.030 0.000 1.373 98 H HN 0.165 nan 8.280 nan 0.000 0.497 99 I N -0.367 120.262 120.570 0.098 0.000 2.179 99 I HA -0.191 3.979 4.170 0.000 0.000 0.242 99 I C 2.780 178.976 176.117 0.132 0.000 1.088 99 I CA 1.148 62.499 61.300 0.086 0.000 1.357 99 I CB -0.777 37.296 38.000 0.121 0.000 1.051 99 I HN 0.462 nan 8.210 nan 0.000 0.409 100 G N 1.174 110.028 108.800 0.090 0.000 2.491 100 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 100 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 100 G C 1.797 176.710 174.900 0.022 0.000 1.180 100 G CA 0.754 45.911 45.100 0.095 0.000 0.774 100 G HN 0.194 nan 8.290 nan 0.000 0.562 101 R N 1.377 121.827 120.500 -0.082 0.000 2.103 101 R HA -0.096 4.244 4.340 0.000 0.000 0.242 101 R C 2.650 178.932 176.300 -0.030 0.000 1.142 101 R CA 2.224 58.254 56.100 -0.116 0.000 0.960 101 R CB -1.361 28.861 30.300 -0.130 0.000 0.858 101 R HN 0.318 nan 8.270 nan 0.000 0.439 102 G N 1.131 109.922 108.800 -0.016 0.000 2.408 102 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 102 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 102 G C 1.491 176.456 174.900 0.108 0.000 1.150 102 G CA 0.669 45.824 45.100 0.093 0.000 0.776 102 G HN 0.377 nan 8.290 nan 0.000 0.542 103 L N -0.752 120.573 121.223 0.169 0.000 2.044 103 L HA 0.124 4.464 4.340 0.000 0.000 0.205 103 L C 2.470 179.296 176.870 -0.073 0.000 1.075 103 L CA 1.549 56.460 54.840 0.120 0.000 0.747 103 L CB -0.785 41.338 42.059 0.106 0.000 0.903 103 L HN 0.295 nan 8.230 nan 0.000 0.435 104 Y N -1.076 118.961 120.300 -0.439 0.000 2.274 104 Y HA -0.254 4.296 4.550 0.000 0.000 0.290 104 Y C 1.322 176.739 175.900 -0.805 0.000 1.145 104 Y CA 1.858 59.402 58.100 -0.927 0.000 1.203 104 Y CB -0.093 37.492 38.460 -1.460 0.000 0.984 104 Y HN 0.310 nan 8.280 nan 0.000 0.533 105 Y N -0.727 119.443 120.300 -0.216 0.000 2.507 105 Y HA 0.306 4.856 4.550 0.000 0.000 0.254 105 Y C 1.579 177.240 175.900 -0.397 0.000 1.171 105 Y CA 0.074 58.051 58.100 -0.205 0.000 1.238 105 Y CB 0.465 38.927 38.460 0.004 0.000 1.148 105 Y HN 0.117 nan 8.280 nan 0.000 0.525 106 G N -0.049 108.410 108.800 -0.568 0.000 2.225 106 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 106 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 106 G C 1.107 175.261 174.900 -1.243 0.000 1.024 106 G CA 0.716 45.006 45.100 -1.351 0.000 0.784 106 G HN 0.391 nan 8.290 nan 0.000 0.507 107 S N -0.605 114.653 115.700 -0.736 0.000 2.442 107 S HA -0.104 4.366 4.470 0.000 0.000 0.236 107 S C 1.915 176.267 174.600 -0.413 0.000 1.007 107 S CA 1.708 59.641 58.200 -0.446 0.000 0.965 107 S CB -0.383 62.752 63.200 -0.109 0.000 0.773 107 S HN 0.985 nan 8.310 nan 0.000 0.504 108 Y N 0.795 120.848 120.300 -0.411 0.000 2.651 108 Y HA 0.163 4.713 4.550 0.000 0.000 0.296 108 Y C 1.448 177.061 175.900 -0.479 0.000 1.150 108 Y CA 0.006 57.696 58.100 -0.682 0.000 1.348 108 Y CB -1.027 36.386 38.460 -1.745 0.000 0.983 108 Y HN 0.141 nan 8.280 nan 0.000 0.555 109 L N -0.685 120.190 121.223 -0.580 0.000 2.465 109 L HA -0.095 4.245 4.340 0.000 0.000 0.224 109 L C 0.260 177.043 176.870 -0.144 0.000 1.145 109 L CA 0.392 55.005 54.840 -0.378 0.000 0.834 109 L CB -0.377 41.349 42.059 -0.556 0.000 0.944 109 L HN 0.227 nan 8.230 nan 0.000 0.451 110 Y N 0.961 121.207 120.300 -0.090 0.000 2.667 110 Y HA 0.078 4.628 4.550 0.000 0.000 0.340 110 Y C 1.455 177.368 175.900 0.023 0.000 1.303 110 Y CA -0.949 57.140 58.100 -0.018 0.000 1.769 110 Y CB -0.761 37.708 38.460 0.015 0.000 1.804 110 Y HN 0.022 nan 8.280 nan 0.000 0.451 111 K N 0.528 121.003 120.400 0.126 0.000 2.071 111 K HA -0.310 4.010 4.320 0.000 0.000 0.217 111 K C 1.381 178.018 176.600 0.062 0.000 1.054 111 K CA 2.505 58.841 56.287 0.080 0.000 0.937 111 K CB 0.152 32.659 32.500 0.012 0.000 0.719 111 K HN 0.490 nan 8.250 nan 0.000 0.454 112 E N -0.312 119.806 120.200 -0.137 0.000 2.107 112 E HA -0.092 4.258 4.350 0.000 0.000 0.191 112 E C 2.028 178.454 176.600 -0.292 0.000 0.982 112 E CA 1.441 57.539 56.400 -0.503 0.000 0.809 112 E CB -0.247 28.582 29.700 -1.452 0.000 0.756 112 E HN 0.221 nan 8.360 nan 0.000 0.459 113 T N 0.642 115.161 114.554 -0.059 0.000 2.788 113 T HA -0.180 4.170 4.350 0.000 0.000 0.268 113 T C 1.212 176.043 174.700 0.219 0.000 1.044 113 T CA 1.068 63.210 62.100 0.070 0.000 1.139 113 T CB -0.296 68.599 68.868 0.045 0.000 0.867 113 T HN 0.389 nan 8.240 nan 0.000 0.454 114 W N 2.489 123.843 121.300 0.089 0.000 2.378 114 W HA -0.129 4.531 4.660 0.000 0.000 0.313 114 W C 1.803 178.400 176.519 0.129 0.000 1.197 114 W CA 0.952 58.367 57.345 0.117 0.000 1.304 114 W CB -0.429 29.073 29.460 0.071 0.000 1.148 114 W HN 0.217 nan 8.180 nan 0.000 0.494 115 N N 0.165 119.000 118.700 0.224 0.000 2.120 115 N HA -0.179 4.562 4.740 0.000 0.000 0.188 115 N C 1.813 177.431 175.510 0.181 0.000 1.024 115 N CA 2.916 56.130 53.050 0.272 0.000 0.852 115 N CB -1.068 37.596 38.487 0.295 0.000 1.003 115 N HN 0.263 nan 8.380 nan 0.000 0.424 116 T N -1.783 112.863 114.554 0.153 0.000 2.746 116 T HA -0.070 4.280 4.350 0.000 0.000 0.267 116 T C 2.125 176.831 174.700 0.011 0.000 1.039 116 T CA 1.410 63.612 62.100 0.170 0.000 1.142 116 T CB -1.005 68.062 68.868 0.333 0.000 0.866 116 T HN 0.198 nan 8.240 nan 0.000 0.444 117 G N 1.408 110.196 108.800 -0.020 0.000 2.476 117 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 117 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 117 G C 1.673 176.354 174.900 -0.366 0.000 1.164 117 G CA 1.161 46.083 45.100 -0.295 0.000 0.768 117 G HN 0.501 nan 8.290 nan 0.000 0.560 118 V N 1.167 120.814 119.914 -0.445 0.000 2.332 118 V HA -0.188 3.932 4.120 0.000 0.000 0.248 118 V C 2.775 178.707 176.094 -0.270 0.000 1.055 118 V CA 1.644 63.638 62.300 -0.511 0.000 1.038 118 V CB -0.442 30.810 31.823 -0.951 0.000 0.651 118 V HN 0.405 nan 8.190 nan 0.000 0.450 119 I N -0.572 119.948 120.570 -0.083 0.000 2.286 119 I HA -0.257 3.913 4.170 0.000 0.000 0.248 119 I C 2.361 178.436 176.117 -0.069 0.000 1.115 119 I CA 1.505 62.813 61.300 0.014 0.000 1.392 119 I CB -0.279 37.782 38.000 0.100 0.000 1.065 119 I HN 0.272 nan 8.210 nan 0.000 0.418 120 L N -0.156 120.982 121.223 -0.143 0.000 2.042 120 L HA -0.250 4.090 4.340 0.000 0.000 0.210 120 L C 2.573 179.324 176.870 -0.197 0.000 1.076 120 L CA 1.096 55.826 54.840 -0.184 0.000 0.749 120 L CB -0.542 41.351 42.059 -0.277 0.000 0.893 120 L HN 0.295 nan 8.230 nan 0.000 0.432 121 L N -0.228 120.875 121.223 -0.200 0.000 2.017 121 L HA -0.220 4.120 4.340 0.000 0.000 0.208 121 L C 2.322 179.148 176.870 -0.072 0.000 1.073 121 L CA 1.754 56.496 54.840 -0.162 0.000 0.745 121 L CB -0.468 41.519 42.059 -0.121 0.000 0.894 121 L HN 0.100 nan 8.230 nan 0.000 0.432 122 L N -1.087 120.103 121.223 -0.054 0.000 2.012 122 L HA -0.228 4.112 4.340 0.000 0.000 0.210 122 L C 2.386 179.253 176.870 -0.005 0.000 1.073 122 L CA 1.929 56.768 54.840 -0.002 0.000 0.748 122 L CB -1.225 40.842 42.059 0.013 0.000 0.891 122 L HN 0.317 nan 8.230 nan 0.000 0.431 123 T N 0.378 114.909 114.554 -0.039 0.000 2.746 123 T HA -0.199 4.151 4.350 0.000 0.000 0.267 123 T C 1.838 176.492 174.700 -0.077 0.000 1.039 123 T CA 1.389 63.462 62.100 -0.044 0.000 1.142 123 T CB -0.317 68.516 68.868 -0.058 0.000 0.866 123 T HN 0.150 nan 8.240 nan 0.000 0.444 124 L N 0.751 121.870 121.223 -0.173 0.000 2.079 124 L HA -0.025 4.315 4.340 0.000 0.000 0.210 124 L C 2.232 179.066 176.870 -0.059 0.000 1.081 124 L CA 1.741 56.387 54.840 -0.324 0.000 0.752 124 L CB -0.627 41.027 42.059 -0.675 0.000 0.896 124 L HN 0.269 nan 8.230 nan 0.000 0.433 125 M N -1.004 118.683 119.600 0.144 0.000 2.077 125 M HA -0.139 4.341 4.480 0.000 0.000 0.261 125 M C 2.369 178.873 176.300 0.340 0.000 1.070 125 M CA 1.736 57.296 55.300 0.434 0.000 1.125 125 M CB -0.694 32.120 32.600 0.357 0.000 1.339 125 M HN 0.417 nan 8.290 nan 0.000 0.409 126 A N 0.206 123.123 122.820 0.161 0.000 1.917 126 A HA -0.188 4.132 4.320 0.000 0.000 0.219 126 A C 2.207 179.919 177.584 0.213 0.000 1.182 126 A CA 2.464 54.587 52.037 0.143 0.000 0.633 126 A CB -1.323 17.710 19.000 0.055 0.000 0.819 126 A HN 0.497 nan 8.150 nan 0.000 0.448 127 T N 0.265 114.911 114.554 0.152 0.000 2.652 127 T HA -0.078 4.272 4.350 0.000 0.000 0.267 127 T C 2.208 177.095 174.700 0.312 0.000 1.039 127 T CA 1.887 64.101 62.100 0.191 0.000 1.153 127 T CB -0.515 68.362 68.868 0.016 0.000 0.863 127 T HN 0.638 nan 8.240 nan 0.000 0.428 128 A N 0.593 123.576 122.820 0.273 0.000 2.015 128 A HA 0.026 4.346 4.320 0.000 0.000 0.219 128 A C 1.988 179.787 177.584 0.358 0.000 1.163 128 A CA 1.125 53.331 52.037 0.281 0.000 0.646 128 A CB -0.845 18.300 19.000 0.242 0.000 0.806 128 A HN 0.494 nan 8.150 nan 0.000 0.448 129 F N 1.250 121.381 119.950 0.302 0.000 2.084 129 F HA -0.172 4.355 4.527 0.000 0.000 0.296 129 F C 2.339 178.240 175.800 0.168 0.000 1.111 129 F CA 2.275 60.438 58.000 0.272 0.000 1.224 129 F CB -0.445 38.651 39.000 0.160 0.000 0.991 129 F HN 0.115 nan 8.300 nan 0.000 0.471 130 V N -0.602 119.334 119.914 0.037 0.000 2.515 130 V HA -0.022 4.098 4.120 0.000 0.000 0.250 130 V C 2.424 178.449 176.094 -0.116 0.000 1.058 130 V CA 1.803 64.003 62.300 -0.166 0.000 1.064 130 V CB -2.021 29.699 31.823 -0.172 0.000 0.675 130 V HN 0.411 nan 8.190 nan 0.000 0.461 131 G N -1.037 107.585 108.800 -0.296 0.000 2.421 131 G HA2 -0.329 3.631 3.960 0.000 0.000 0.216 131 G HA3 -0.329 3.631 3.960 0.000 0.000 0.216 131 G C 1.503 176.272 174.900 -0.218 0.000 1.171 131 G CA 1.165 45.784 45.100 -0.801 0.000 0.775 131 G HN 0.584 nan 8.290 nan 0.000 0.543 132 Y N 1.277 121.487 120.300 -0.151 0.000 2.241 132 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 132 Y C 2.869 178.750 175.900 -0.031 0.000 1.166 132 Y CA 1.345 59.404 58.100 -0.069 0.000 1.203 132 Y CB -0.159 38.273 38.460 -0.048 0.000 0.977 132 Y HN 0.058 nan 8.280 nan 0.000 0.529 133 V N 0.023 119.945 119.914 0.014 0.000 2.515 133 V HA -0.307 3.813 4.120 0.000 0.000 0.250 133 V C 2.401 178.617 176.094 0.203 0.000 1.058 133 V CA 1.604 63.970 62.300 0.110 0.000 1.064 133 V CB -0.776 31.223 31.823 0.293 0.000 0.675 133 V HN 0.410 nan 8.190 nan 0.000 0.461 134 L N 0.804 122.093 121.223 0.110 0.000 2.051 134 L HA -0.162 4.178 4.340 0.000 0.000 0.214 134 L C 0.135 177.129 176.870 0.206 0.000 1.076 134 L CA 1.870 56.778 54.840 0.114 0.000 0.758 134 L CB -2.177 39.756 42.059 -0.211 0.000 0.890 134 L HN 0.399 nan 8.230 nan 0.000 0.433 135 P HA -0.244 nan 4.420 nan 0.000 0.230 135 P C 0.419 177.914 177.300 0.325 0.000 1.158 135 P CA 0.691 63.856 63.100 0.110 0.000 0.769 135 P CB -0.157 31.483 31.700 -0.100 0.000 0.807 136 W N 0.416 121.746 121.300 0.050 0.000 5.963 136 W HA -0.149 4.511 4.660 0.000 0.000 0.400 136 W C -0.119 176.498 176.519 0.163 0.000 1.530 136 W CA 0.222 57.626 57.345 0.098 0.000 1.004 136 W CB -1.404 28.120 29.460 0.106 0.000 2.706 136 W HN -0.036 nan 8.180 nan 0.000 1.495 137 G N 0.529 109.382 108.800 0.088 0.000 2.557 137 G HA2 0.215 4.175 3.960 0.000 0.000 0.302 137 G HA3 0.215 4.175 3.960 0.000 0.000 0.302 137 G C 0.548 175.411 174.900 -0.062 0.000 1.311 137 G CA -0.004 45.146 45.100 0.084 0.000 1.030 137 G HN 0.177 nan 8.290 nan 0.000 0.509 138 Q N -1.123 118.696 119.800 0.032 0.000 2.061 138 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 138 Q C 2.471 178.643 176.000 0.286 0.000 0.984 138 Q CA 1.331 57.235 55.803 0.169 0.000 0.846 138 Q CB -0.291 28.558 28.738 0.185 0.000 0.902 138 Q HN 0.493 nan 8.270 nan 0.000 0.421 139 M N 0.142 119.865 119.600 0.206 0.000 2.319 139 M HA -0.039 4.441 4.480 0.000 0.000 0.265 139 M C 1.937 178.378 176.300 0.236 0.000 1.068 139 M CA 0.982 56.445 55.300 0.271 0.000 1.118 139 M CB -0.122 32.669 32.600 0.318 0.000 1.395 139 M HN -0.023 nan 8.290 nan 0.000 0.435 140 S N -0.121 115.583 115.700 0.008 0.000 2.348 140 S HA -0.151 4.319 4.470 0.000 0.000 0.221 140 S C 1.708 176.247 174.600 -0.101 0.000 1.033 140 S CA 1.647 59.778 58.200 -0.115 0.000 1.010 140 S CB -0.718 62.373 63.200 -0.182 0.000 0.891 140 S HN 0.617 nan 8.310 nan 0.000 0.442 141 F N 0.775 120.459 119.950 -0.442 0.000 2.113 141 F HA -0.056 4.471 4.527 0.000 0.000 0.297 141 F C 1.835 177.341 175.800 -0.490 0.000 1.103 141 F CA 1.192 58.764 58.000 -0.713 0.000 1.248 141 F CB -0.503 37.822 39.000 -1.125 0.000 0.999 141 F HN 0.211 nan 8.300 nan 0.000 0.475 142 W N 0.395 121.605 121.300 -0.150 0.000 2.402 142 W HA 0.049 4.709 4.660 0.000 0.000 0.286 142 W C 2.659 179.116 176.519 -0.104 0.000 1.221 142 W CA 1.178 58.431 57.345 -0.154 0.000 1.257 142 W CB -1.097 28.379 29.460 0.027 0.000 1.120 142 W HN 0.125 nan 8.180 nan 0.000 0.551 143 G N 0.222 109.119 108.800 0.162 0.000 2.402 143 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 143 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 143 G C 1.666 176.661 174.900 0.158 0.000 1.162 143 G CA 1.272 46.467 45.100 0.157 0.000 0.777 143 G HN 0.282 nan 8.290 nan 0.000 0.539 144 A N 0.423 123.256 122.820 0.021 0.000 1.877 144 A HA -0.033 4.287 4.320 0.000 0.000 0.216 144 A C 2.540 180.195 177.584 0.118 0.000 1.186 144 A CA 2.519 54.611 52.037 0.092 0.000 0.620 144 A CB -1.029 17.931 19.000 -0.067 0.000 0.822 144 A HN 0.301 nan 8.150 nan 0.000 0.443 145 T N -0.293 114.135 114.554 -0.211 0.000 2.643 145 T HA -0.143 4.207 4.350 0.000 0.000 0.264 145 T C 1.902 176.669 174.700 0.112 0.000 1.045 145 T CA 1.676 63.678 62.100 -0.163 0.000 1.155 145 T CB -0.652 67.922 68.868 -0.489 0.000 0.863 145 T HN 0.128 nan 8.240 nan 0.000 0.420 146 V N 1.877 121.873 119.914 0.137 0.000 2.252 146 V HA -0.190 3.930 4.120 0.000 0.000 0.249 146 V C 2.525 178.681 176.094 0.104 0.000 1.056 146 V CA 1.526 63.922 62.300 0.161 0.000 1.022 146 V CB -0.606 31.337 31.823 0.200 0.000 0.641 146 V HN 0.434 nan 8.190 nan 0.000 0.445 147 I N 0.868 121.514 120.570 0.127 0.000 2.202 147 I HA -0.171 3.999 4.170 0.000 0.000 0.242 147 I C 2.794 178.836 176.117 -0.126 0.000 1.091 147 I CA 2.335 63.630 61.300 -0.009 0.000 1.368 147 I CB -1.851 36.173 38.000 0.040 0.000 1.058 147 I HN 0.563 nan 8.210 nan 0.000 0.410 148 T N -1.389 113.258 114.554 0.154 0.000 2.915 148 T HA -0.106 4.244 4.350 0.000 0.000 0.269 148 T C 1.674 176.377 174.700 0.005 0.000 1.071 148 T CA 1.010 63.216 62.100 0.176 0.000 1.132 148 T CB -0.433 68.742 68.868 0.511 0.000 0.878 148 T HN 0.176 nan 8.240 nan 0.000 0.479 149 N N 1.129 119.888 118.700 0.098 0.000 2.381 149 N HA 0.111 4.851 4.740 0.000 0.000 0.182 149 N C 1.763 177.200 175.510 -0.122 0.000 1.025 149 N CA 0.505 53.600 53.050 0.076 0.000 0.888 149 N CB -0.324 38.272 38.487 0.182 0.000 0.965 149 N HN 0.466 nan 8.380 nan 0.000 0.438 150 L N -0.578 120.458 121.223 -0.312 0.000 2.131 150 L HA -0.124 4.216 4.340 0.000 0.000 0.210 150 L C 1.551 178.169 176.870 -0.420 0.000 1.092 150 L CA 1.024 55.608 54.840 -0.426 0.000 0.759 150 L CB -0.477 41.201 42.059 -0.636 0.000 0.903 150 L HN 0.122 nan 8.230 nan 0.000 0.435 151 F N -0.383 119.519 119.950 -0.081 0.000 2.661 151 F HA -0.111 4.416 4.527 0.000 0.000 0.298 151 F C 2.640 178.353 175.800 -0.145 0.000 1.137 151 F CA 0.562 58.498 58.000 -0.106 0.000 1.454 151 F CB -0.299 38.638 39.000 -0.107 0.000 1.103 151 F HN 0.141 nan 8.300 nan 0.000 0.577 152 S N 0.128 115.775 115.700 -0.089 0.000 2.515 152 S HA -0.013 4.457 4.470 0.000 0.000 0.231 152 S C 1.938 176.414 174.600 -0.206 0.000 0.987 152 S CA 0.529 58.580 58.200 -0.248 0.000 0.936 152 S CB -0.361 62.607 63.200 -0.388 0.000 0.766 152 S HN 0.270 nan 8.310 nan 0.000 0.528 153 A N 1.321 124.082 122.820 -0.098 0.000 2.119 153 A HA 0.368 4.688 4.320 0.000 0.000 0.216 153 A C 0.943 178.509 177.584 -0.029 0.000 1.152 153 A CA 0.012 52.013 52.037 -0.059 0.000 0.708 153 A CB -0.512 18.455 19.000 -0.055 0.000 0.805 153 A HN 0.587 nan 8.150 nan 0.000 0.460 154 I N 1.791 122.360 120.570 -0.001 0.000 2.505 154 I HA 0.088 4.258 4.170 0.000 0.000 0.287 154 I C -2.298 173.806 176.117 -0.022 0.000 1.104 154 I CA -1.732 59.565 61.300 -0.005 0.000 1.387 154 I CB 0.787 38.803 38.000 0.026 0.000 1.404 154 I HN 0.050 nan 8.210 nan 0.000 0.528 155 P HA 0.014 nan 4.420 nan 0.000 0.266 155 P C -0.190 177.136 177.300 0.043 0.000 1.195 155 P CA 0.523 63.593 63.100 -0.051 0.000 0.768 155 P CB 0.305 31.865 31.700 -0.233 0.000 0.838 156 Y N -0.025 120.290 120.300 0.025 0.000 2.817 156 Y HA -0.355 4.195 4.550 0.000 0.000 0.471 156 Y C 1.663 177.579 175.900 0.026 0.000 1.168 156 Y CA 0.531 58.647 58.100 0.026 0.000 2.677 156 Y CB -1.716 36.750 38.460 0.009 0.000 1.163 156 Y HN 0.328 nan 8.280 nan 0.000 0.613 157 I N 1.475 122.168 120.570 0.206 0.000 3.551 157 I HA 0.180 4.350 4.170 0.000 0.000 0.307 157 I C 1.489 177.642 176.117 0.060 0.000 1.215 157 I CA 1.023 62.378 61.300 0.092 0.000 1.195 157 I CB -0.789 37.232 38.000 0.034 0.000 0.998 157 I HN 0.423 nan 8.210 nan 0.000 0.510 158 G N 1.240 110.083 108.800 0.072 0.000 2.605 158 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 158 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 158 G C 1.369 176.252 174.900 -0.029 0.000 1.279 158 G CA 0.484 45.582 45.100 -0.003 0.000 0.831 158 G HN 0.500 nan 8.290 nan 0.000 0.560 159 H N 0.552 119.664 119.070 0.070 0.000 2.460 159 H HA -0.077 4.479 4.556 0.000 0.000 0.297 159 H C 2.825 178.194 175.328 0.068 0.000 1.103 159 H CA 1.716 57.805 56.048 0.069 0.000 1.292 159 H CB -0.319 29.504 29.762 0.101 0.000 1.376 159 H HN 0.266 nan 8.280 nan 0.000 0.531 160 T N 1.486 116.143 114.554 0.173 0.000 2.668 160 T HA -0.117 4.233 4.350 0.000 0.000 0.258 160 T C 2.240 177.015 174.700 0.125 0.000 1.051 160 T CA 0.941 63.124 62.100 0.138 0.000 1.155 160 T CB -0.604 68.315 68.868 0.085 0.000 0.864 160 T HN 0.145 nan 8.240 nan 0.000 0.413 161 L N 1.592 122.856 121.223 0.070 0.000 2.089 161 L HA -0.119 4.221 4.340 0.000 0.000 0.213 161 L C 2.322 179.252 176.870 0.099 0.000 1.079 161 L CA 1.614 56.504 54.840 0.083 0.000 0.758 161 L CB -0.775 41.286 42.059 0.004 0.000 0.891 161 L HN 0.095 nan 8.230 nan 0.000 0.433 162 V N -0.270 119.617 119.914 -0.045 0.000 2.323 162 V HA -0.227 3.893 4.120 0.000 0.000 0.244 162 V C 2.443 178.279 176.094 -0.430 0.000 1.041 162 V CA 2.035 64.123 62.300 -0.354 0.000 1.025 162 V CB -0.647 30.858 31.823 -0.530 0.000 0.656 162 V HN 0.503 nan 8.190 nan 0.000 0.451 163 E N -1.381 118.764 120.200 -0.092 0.000 2.338 163 E HA -0.239 4.111 4.350 0.000 0.000 0.197 163 E C 1.870 178.556 176.600 0.144 0.000 1.007 163 E CA 1.141 57.613 56.400 0.120 0.000 0.849 163 E CB -0.119 29.722 29.700 0.236 0.000 0.774 163 E HN 0.791 nan 8.360 nan 0.000 0.506 164 W N 1.409 122.698 121.300 -0.018 0.000 2.443 164 W HA 0.033 4.693 4.660 0.000 0.000 0.296 164 W C 2.351 178.891 176.519 0.035 0.000 1.202 164 W CA 1.473 58.823 57.345 0.009 0.000 1.312 164 W CB -0.269 29.191 29.460 -0.001 0.000 1.120 164 W HN -0.025 nan 8.180 nan 0.000 0.536 165 A N -0.294 122.535 122.820 0.014 0.000 1.902 165 A HA -0.183 4.137 4.320 0.000 0.000 0.217 165 A C 1.751 179.364 177.584 0.049 0.000 1.181 165 A CA 1.601 53.611 52.037 -0.045 0.000 0.623 165 A CB -1.462 17.573 19.000 0.058 0.000 0.818 165 A HN 0.477 nan 8.150 nan 0.000 0.443 166 W N -1.274 120.017 121.300 -0.015 0.000 2.518 166 W HA 0.250 4.910 4.660 0.000 0.000 0.273 166 W C 1.730 178.159 176.519 -0.150 0.000 1.247 166 W CA 0.908 58.208 57.345 -0.076 0.000 1.288 166 W CB -1.135 28.308 29.460 -0.029 0.000 1.107 166 W HN 0.650 nan 8.180 nan 0.000 0.586 167 G N 0.380 109.210 108.800 0.051 0.000 2.147 167 G HA2 0.027 3.987 3.960 0.000 0.000 0.244 167 G HA3 0.027 3.987 3.960 0.000 0.000 0.244 167 G C 0.426 175.267 174.900 -0.099 0.000 1.005 167 G CA 0.470 45.521 45.100 -0.082 0.000 0.713 167 G HN 0.695 nan 8.290 nan 0.000 0.515 168 G N -1.857 106.895 108.800 -0.081 0.000 2.435 168 G HA2 0.531 4.491 3.960 0.000 0.000 0.228 168 G HA3 0.531 4.491 3.960 0.000 0.000 0.228 168 G C -0.017 174.694 174.900 -0.315 0.000 1.198 168 G CA 0.077 44.960 45.100 -0.361 0.000 0.948 168 G HN 0.441 nan 8.290 nan 0.000 0.487 169 F N 1.857 121.923 119.950 0.194 0.000 2.695 169 F HA 0.518 5.045 4.527 0.000 0.000 0.303 169 F C 1.208 177.001 175.800 -0.013 0.000 1.091 169 F CA 0.420 58.561 58.000 0.235 0.000 1.300 169 F CB 0.920 40.001 39.000 0.134 0.000 1.071 169 F HN 0.596 nan 8.300 nan 0.000 0.578 170 S N -1.805 113.710 115.700 -0.308 0.000 2.643 170 S HA 0.419 4.889 4.470 0.000 0.000 0.266 170 S C -1.091 172.845 174.600 -1.107 0.000 1.130 170 S CA -1.121 56.430 58.200 -1.082 0.000 0.817 170 S CB 0.985 63.934 63.200 -0.419 0.000 1.107 170 S HN -0.255 nan 8.310 nan 0.000 0.471 171 V N 2.287 121.532 119.914 -1.115 0.000 2.446 171 V HA 0.461 4.581 4.120 0.000 0.000 0.276 171 V C -0.014 176.075 176.094 -0.008 0.000 1.030 171 V CA 0.824 62.782 62.300 -0.569 0.000 1.033 171 V CB 0.211 31.713 31.823 -0.535 0.000 0.993 171 V HN 0.883 nan 8.190 nan 0.000 0.477 172 D N 3.085 123.479 120.400 -0.010 0.000 2.895 172 D HA 0.201 4.841 4.640 0.000 0.000 0.320 172 D C 0.953 177.183 176.300 -0.116 0.000 1.249 172 D CA -0.709 53.320 54.000 0.049 0.000 0.997 172 D CB 1.345 42.129 40.800 -0.028 0.000 1.430 172 D HN 0.240 nan 8.370 nan 0.000 0.558 173 N N 0.130 118.718 118.700 -0.186 0.000 2.060 173 N HA -0.102 4.638 4.740 0.000 0.000 0.195 173 N C -1.307 174.081 175.510 -0.204 0.000 1.028 173 N CA 2.271 55.156 53.050 -0.275 0.000 0.861 173 N CB -0.477 37.880 38.487 -0.217 0.000 1.029 173 N HN 0.260 nan 8.380 nan 0.000 0.428 174 P HA -0.078 nan 4.420 nan 0.000 0.219 174 P C 0.808 178.039 177.300 -0.115 0.000 1.146 174 P CA 1.365 64.399 63.100 -0.109 0.000 0.808 174 P CB -0.123 31.522 31.700 -0.092 0.000 0.779 175 T N 0.603 115.060 114.554 -0.162 0.000 2.770 175 T HA -0.091 4.259 4.350 0.000 0.000 0.263 175 T C 1.806 176.299 174.700 -0.346 0.000 1.039 175 T CA 0.716 62.648 62.100 -0.280 0.000 1.142 175 T CB -0.946 67.726 68.868 -0.326 0.000 0.868 175 T HN -0.005 nan 8.240 nan 0.000 0.435 176 L N 2.249 123.298 121.223 -0.290 0.000 2.013 176 L HA -0.154 4.186 4.340 0.000 0.000 0.212 176 L C 2.691 179.577 176.870 0.026 0.000 1.073 176 L CA 2.517 57.236 54.840 -0.201 0.000 0.753 176 L CB -1.502 40.251 42.059 -0.510 0.000 0.890 176 L HN 0.485 nan 8.230 nan 0.000 0.432 177 T N -1.715 112.833 114.554 -0.009 0.000 2.777 177 T HA -0.237 4.113 4.350 0.000 0.000 0.266 177 T C 1.927 176.754 174.700 0.211 0.000 1.040 177 T CA 1.250 63.420 62.100 0.116 0.000 1.141 177 T CB -0.680 68.209 68.868 0.036 0.000 0.868 177 T HN 0.632 nan 8.240 nan 0.000 0.444 178 R N -0.296 120.299 120.500 0.158 0.000 2.148 178 R HA 0.050 4.390 4.340 0.000 0.000 0.223 178 R C 1.905 178.452 176.300 0.412 0.000 1.088 178 R CA 0.944 57.174 56.100 0.216 0.000 0.985 178 R CB -0.785 29.602 30.300 0.146 0.000 0.880 178 R HN 0.299 nan 8.270 nan 0.000 0.451 179 F N 0.947 121.000 119.950 0.172 0.000 2.234 179 F HA 0.004 4.531 4.527 0.000 0.000 0.299 179 F C 2.055 178.034 175.800 0.298 0.000 1.087 179 F CA 0.099 58.227 58.000 0.214 0.000 1.340 179 F CB -0.754 38.363 39.000 0.194 0.000 1.031 179 F HN -0.043 nan 8.300 nan 0.000 0.500 180 F N 0.310 120.471 119.950 0.352 0.000 2.146 180 F HA -0.118 4.409 4.527 0.000 0.000 0.298 180 F C 2.333 178.327 175.800 0.324 0.000 1.096 180 F CA 1.277 59.471 58.000 0.324 0.000 1.275 180 F CB -0.192 39.003 39.000 0.326 0.000 1.008 180 F HN -0.082 nan 8.300 nan 0.000 0.480 181 A N 0.887 123.793 122.820 0.143 0.000 1.877 181 A HA -0.171 4.149 4.320 0.000 0.000 0.216 181 A C 2.211 179.826 177.584 0.053 0.000 1.186 181 A CA 1.722 53.743 52.037 -0.027 0.000 0.620 181 A CB -1.206 17.809 19.000 0.025 0.000 0.822 181 A HN 0.516 nan 8.150 nan 0.000 0.443 182 L N -1.625 119.680 121.223 0.137 0.000 2.046 182 L HA -0.223 4.117 4.340 0.000 0.000 0.208 182 L C 2.682 179.642 176.870 0.151 0.000 1.077 182 L CA 1.839 56.754 54.840 0.124 0.000 0.747 182 L CB -0.522 41.594 42.059 0.095 0.000 0.896 182 L HN 0.631 nan 8.230 nan 0.000 0.432 183 H N -0.772 118.354 119.070 0.093 0.000 2.389 183 H HA -0.223 4.333 4.556 0.000 0.000 0.299 183 H C 1.962 177.343 175.328 0.088 0.000 1.081 183 H CA 1.650 57.751 56.048 0.089 0.000 1.345 183 H CB -0.172 29.674 29.762 0.141 0.000 1.393 183 H HN 0.275 nan 8.280 nan 0.000 0.520 184 F N -0.652 119.201 119.950 -0.163 0.000 2.146 184 F HA -0.141 4.386 4.527 0.000 0.000 0.298 184 F C 2.170 177.997 175.800 0.046 0.000 1.096 184 F CA 0.803 58.700 58.000 -0.172 0.000 1.275 184 F CB -0.030 38.754 39.000 -0.360 0.000 1.008 184 F HN 0.288 nan 8.300 nan 0.000 0.480 185 L N 0.602 122.026 121.223 0.334 0.000 2.007 185 L HA -0.148 4.192 4.340 0.000 0.000 0.205 185 L C 2.055 179.076 176.870 0.252 0.000 1.073 185 L CA 1.714 56.743 54.840 0.315 0.000 0.744 185 L CB -1.078 41.065 42.059 0.138 0.000 0.898 185 L HN 0.168 nan 8.230 nan 0.000 0.435 186 L N -0.153 121.128 121.223 0.097 0.000 2.034 186 L HA -0.236 4.104 4.340 0.000 0.000 0.217 186 L C -0.050 176.782 176.870 -0.063 0.000 1.077 186 L CA 1.786 56.641 54.840 0.023 0.000 0.769 186 L CB -2.223 39.839 42.059 0.004 0.000 0.890 186 L HN 0.273 nan 8.230 nan 0.000 0.435 187 P HA -0.197 nan 4.420 nan 0.000 0.217 187 P C 1.445 178.504 177.300 -0.402 0.000 1.148 187 P CA 1.590 64.472 63.100 -0.362 0.000 0.828 187 P CB -0.065 31.301 31.700 -0.558 0.000 0.783 188 F N -0.784 119.157 119.950 -0.016 0.000 2.325 188 F HA -0.043 4.484 4.527 0.000 0.000 0.299 188 F C 2.383 178.181 175.800 -0.003 0.000 1.090 188 F CA 0.935 58.936 58.000 0.001 0.000 1.392 188 F CB -1.078 37.936 39.000 0.025 0.000 1.053 188 F HN -0.106 nan 8.300 nan 0.000 0.521 189 A N 0.567 123.453 122.820 0.110 0.000 1.897 189 A HA -0.090 4.230 4.320 0.000 0.000 0.215 189 A C 2.197 179.788 177.584 0.011 0.000 1.181 189 A CA 1.253 53.327 52.037 0.063 0.000 0.620 189 A CB -0.963 18.065 19.000 0.047 0.000 0.821 189 A HN 0.348 nan 8.150 nan 0.000 0.443 190 I N 0.004 120.551 120.570 -0.039 0.000 2.151 190 I HA -0.344 3.826 4.170 0.000 0.000 0.243 190 I C 3.005 179.097 176.117 -0.043 0.000 1.080 190 I CA 1.262 62.523 61.300 -0.066 0.000 1.339 190 I CB -0.439 37.493 38.000 -0.113 0.000 1.039 190 I HN 0.366 nan 8.210 nan 0.000 0.409 191 A N 0.989 123.783 122.820 -0.043 0.000 1.908 191 A HA -0.161 4.159 4.320 0.000 0.000 0.218 191 A C 2.434 180.026 177.584 0.013 0.000 1.181 191 A CA 2.094 54.120 52.037 -0.017 0.000 0.627 191 A CB -1.518 17.478 19.000 -0.007 0.000 0.818 191 A HN 0.486 nan 8.150 nan 0.000 0.445 192 G N 0.144 108.965 108.800 0.035 0.000 2.480 192 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 192 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 192 G C 1.515 176.430 174.900 0.025 0.000 1.200 192 G CA 1.182 46.304 45.100 0.037 0.000 0.782 192 G HN 0.488 nan 8.290 nan 0.000 0.554 193 I N 0.921 121.506 120.570 0.024 0.000 2.335 193 I HA -0.181 3.989 4.170 0.000 0.000 0.251 193 I C 2.896 179.036 176.117 0.040 0.000 1.129 193 I CA 1.382 62.702 61.300 0.034 0.000 1.402 193 I CB -0.580 37.431 38.000 0.018 0.000 1.069 193 I HN 0.105 nan 8.210 nan 0.000 0.424 194 T N 1.354 115.912 114.554 0.007 0.000 2.803 194 T HA -0.112 4.238 4.350 0.000 0.000 0.269 194 T C 1.924 176.661 174.700 0.062 0.000 1.052 194 T CA 1.091 63.205 62.100 0.023 0.000 1.136 194 T CB -0.077 68.784 68.868 -0.011 0.000 0.864 194 T HN 0.180 nan 8.240 nan 0.000 0.467 195 I N 1.098 121.681 120.570 0.022 0.000 2.252 195 I HA -0.083 4.087 4.170 0.000 0.000 0.245 195 I C 2.275 178.375 176.117 -0.027 0.000 1.102 195 I CA 1.018 62.311 61.300 -0.012 0.000 1.385 195 I CB -1.049 36.939 38.000 -0.021 0.000 1.064 195 I HN 0.233 nan 8.210 nan 0.000 0.414 196 I N 0.393 120.967 120.570 0.007 0.000 2.226 196 I HA -0.296 3.874 4.170 0.000 0.000 0.245 196 I C 2.631 178.808 176.117 0.100 0.000 1.100 196 I CA 1.528 62.817 61.300 -0.020 0.000 1.374 196 I CB -1.732 36.304 38.000 0.061 0.000 1.057 196 I HN 0.278 nan 8.210 nan 0.000 0.413 197 H N 1.696 120.812 119.070 0.077 0.000 2.265 197 H HA -0.161 4.395 4.556 0.000 0.000 0.295 197 H C 2.203 177.561 175.328 0.050 0.000 1.084 197 H CA 1.958 58.079 56.048 0.122 0.000 1.261 197 H CB -0.370 29.429 29.762 0.062 0.000 1.360 197 H HN 0.206 nan 8.280 nan 0.000 0.487 198 L N -0.753 120.456 121.223 -0.024 0.000 2.275 198 L HA -0.135 4.205 4.340 0.000 0.000 0.215 198 L C 2.337 178.939 176.870 -0.447 0.000 1.119 198 L CA 1.391 56.059 54.840 -0.287 0.000 0.790 198 L CB -0.398 41.487 42.059 -0.289 0.000 0.919 198 L HN 0.369 nan 8.230 nan 0.000 0.443 199 T N -0.518 113.876 114.554 -0.267 0.000 2.812 199 T HA -0.085 4.265 4.350 0.000 0.000 0.264 199 T C 1.616 176.198 174.700 -0.198 0.000 1.042 199 T CA 1.114 63.050 62.100 -0.273 0.000 1.140 199 T CB -0.181 68.508 68.868 -0.298 0.000 0.870 199 T HN 0.069 nan 8.240 nan 0.000 0.445 200 F N 1.110 120.999 119.950 -0.101 0.000 2.102 200 F HA 0.035 4.562 4.527 0.000 0.000 0.298 200 F C 2.105 177.822 175.800 -0.139 0.000 1.105 200 F CA 0.307 58.259 58.000 -0.080 0.000 1.239 200 F CB -0.957 38.019 39.000 -0.040 0.000 0.991 200 F HN 0.050 nan 8.300 nan 0.000 0.474 201 L N 0.077 121.300 121.223 0.000 0.000 2.013 201 L HA -0.289 4.051 4.340 0.000 0.000 0.212 201 L C 2.269 179.120 176.870 -0.031 0.000 1.073 201 L CA 2.136 56.910 54.840 -0.110 0.000 0.753 201 L CB -1.106 40.865 42.059 -0.148 0.000 0.890 201 L HN 0.275 nan 8.230 nan 0.000 0.432 202 H N -1.174 117.847 119.070 -0.082 0.000 2.543 202 H HA -0.093 4.463 4.556 0.000 0.000 0.286 202 H C 1.742 177.024 175.328 -0.076 0.000 1.037 202 H CA 0.412 56.415 56.048 -0.076 0.000 1.250 202 H CB 0.285 30.010 29.762 -0.061 0.000 1.373 202 H HN 0.470 nan 8.280 nan 0.000 0.580 203 E N 0.358 120.584 120.200 0.043 0.000 2.077 203 E HA -0.120 4.230 4.350 0.000 0.000 0.193 203 E C 2.357 178.933 176.600 -0.041 0.000 0.989 203 E CA 1.463 57.870 56.400 0.011 0.000 0.800 203 E CB 0.027 29.751 29.700 0.041 0.000 0.746 203 E HN 0.540 nan 8.360 nan 0.000 0.452 204 S N -1.084 114.530 115.700 -0.145 0.000 2.499 204 S HA 0.359 4.829 4.470 0.000 0.000 0.225 204 S C 1.121 175.642 174.600 -0.133 0.000 1.050 204 S CA 0.427 58.507 58.200 -0.199 0.000 0.928 204 S CB 0.755 63.629 63.200 -0.542 0.000 0.803 204 S HN 0.383 nan 8.310 nan 0.000 0.506 205 G N 0.852 109.575 108.800 -0.128 0.000 2.710 205 G HA2 -0.033 3.927 3.960 0.000 0.000 0.668 205 G HA3 -0.033 3.927 3.960 0.000 0.000 0.668 205 G C -0.516 174.400 174.900 0.027 0.000 1.320 205 G CA -0.509 44.578 45.100 -0.022 0.000 0.860 205 G HN 0.597 nan 8.290 nan 0.000 0.538 206 S N -0.202 115.565 115.700 0.111 0.000 2.585 206 S HA 0.367 4.837 4.470 0.000 0.000 0.273 206 S C 0.973 175.739 174.600 0.275 0.000 1.339 206 S CA 0.085 58.431 58.200 0.244 0.000 1.028 206 S CB 1.014 64.309 63.200 0.158 0.000 0.906 206 S HN 0.805 nan 8.310 nan 0.000 0.528 207 N N 0.803 119.770 118.700 0.445 0.000 2.405 207 N HA 0.295 5.035 4.740 0.000 0.000 0.269 207 N C -0.517 175.024 175.510 0.052 0.000 1.249 207 N CA -0.530 52.683 53.050 0.272 0.000 0.974 207 N CB 0.486 39.099 38.487 0.210 0.000 1.204 207 N HN 0.801 nan 8.380 nan 0.000 0.565 208 N N -1.502 117.156 118.700 -0.070 0.000 2.525 208 N HA 0.396 5.136 4.740 0.000 0.000 0.270 208 N C -2.530 172.837 175.510 -0.238 0.000 1.321 208 N CA -1.221 51.558 53.050 -0.451 0.000 0.797 208 N CB 2.019 40.303 38.487 -0.340 0.000 1.529 208 N HN 0.185 nan 8.380 nan 0.000 0.491 209 P HA -0.132 nan 4.420 nan 0.000 0.219 209 P C 0.804 178.195 177.300 0.152 0.000 1.146 209 P CA 1.180 64.304 63.100 0.041 0.000 0.808 209 P CB 0.272 31.989 31.700 0.029 0.000 0.779 210 L N -1.976 119.260 121.223 0.022 0.000 2.509 210 L HA 0.201 4.541 4.340 0.000 0.000 0.222 210 L C 1.723 178.611 176.870 0.030 0.000 1.123 210 L CA 0.802 55.643 54.840 0.002 0.000 0.856 210 L CB -1.064 41.054 42.059 0.098 0.000 0.985 210 L HN 0.097 nan 8.230 nan 0.000 0.456 211 G N 1.795 110.617 108.800 0.038 0.000 2.153 211 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 211 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 211 G C 0.288 175.205 174.900 0.029 0.000 0.994 211 G CA 0.702 45.816 45.100 0.022 0.000 0.698 211 G HN 0.492 nan 8.290 nan 0.000 0.521 212 I N -2.683 117.914 120.570 0.045 0.000 2.797 212 I HA 0.810 4.980 4.170 0.000 0.000 0.307 212 I C 0.619 176.753 176.117 0.028 0.000 1.033 212 I CA -0.918 60.410 61.300 0.047 0.000 1.071 212 I CB 1.894 39.940 38.000 0.076 0.000 1.255 212 I HN 0.077 nan 8.210 nan 0.000 0.445 213 S N 1.914 117.631 115.700 0.028 0.000 2.575 213 S HA 0.016 4.486 4.470 0.000 0.000 0.295 213 S C 1.014 175.623 174.600 0.015 0.000 1.267 213 S CA 0.162 58.377 58.200 0.025 0.000 1.074 213 S CB -0.005 63.210 63.200 0.026 0.000 0.829 213 S HN 0.791 nan 8.310 nan 0.000 0.497 214 S N 3.050 118.755 115.700 0.008 0.000 2.614 214 S HA 0.158 4.628 4.470 0.000 0.000 0.230 214 S C 0.635 175.233 174.600 -0.002 0.000 0.952 214 S CA -0.451 57.745 58.200 -0.007 0.000 0.949 214 S CB 0.138 63.319 63.200 -0.032 0.000 0.786 214 S HN 0.710 nan 8.310 nan 0.000 0.478 215 D N 3.024 123.429 120.400 0.008 0.000 2.218 215 D HA -0.085 4.555 4.640 0.000 0.000 0.204 215 D C 1.973 178.276 176.300 0.005 0.000 0.976 215 D CA 1.503 55.508 54.000 0.009 0.000 0.853 215 D CB -0.321 40.486 40.800 0.013 0.000 0.939 215 D HN 0.629 nan 8.370 nan 0.000 0.481 216 S N -0.714 114.988 115.700 0.003 0.000 2.481 216 S HA -0.086 4.384 4.470 0.000 0.000 0.231 216 S C 0.601 175.197 174.600 -0.007 0.000 0.996 216 S CA 0.375 58.574 58.200 -0.000 0.000 0.942 216 S CB 0.354 63.555 63.200 0.002 0.000 0.768 216 S HN 0.034 nan 8.310 nan 0.000 0.520 217 D N 0.783 121.176 120.400 -0.012 0.000 2.668 217 D HA 0.325 4.965 4.640 0.000 0.000 0.247 217 D C -1.186 175.099 176.300 -0.025 0.000 1.268 217 D CA -0.216 53.770 54.000 -0.024 0.000 0.842 217 D CB 0.413 41.192 40.800 -0.034 0.000 1.399 217 D HN 0.122 nan 8.370 nan 0.000 0.530 218 K N 1.668 122.062 120.400 -0.010 0.000 2.203 218 K HA 0.706 5.026 4.320 0.000 0.000 0.251 218 K C 0.059 176.671 176.600 0.020 0.000 0.944 218 K CA -0.997 55.296 56.287 0.008 0.000 0.829 218 K CB 2.342 34.854 32.500 0.021 0.000 1.125 218 K HN 0.389 nan 8.250 nan 0.000 0.430 219 I N -1.329 119.275 120.570 0.058 0.000 2.828 219 I HA 0.536 4.706 4.170 0.000 0.000 0.302 219 I C -2.664 173.584 176.117 0.219 0.000 1.101 219 I CA -2.999 58.360 61.300 0.097 0.000 1.031 219 I CB 2.221 40.175 38.000 -0.077 0.000 1.231 219 I HN 0.357 nan 8.210 nan 0.000 0.427 220 P HA 0.008 nan 4.420 nan 0.000 0.271 220 P C 0.463 177.975 177.300 0.354 0.000 1.216 220 P CA 0.048 63.303 63.100 0.260 0.000 0.771 220 P CB 0.793 32.603 31.700 0.183 0.000 0.864 221 F N 3.228 123.336 119.950 0.263 0.000 2.115 221 F HA -0.216 4.311 4.527 0.000 0.000 0.300 221 F C 1.139 177.134 175.800 0.325 0.000 1.092 221 F CA 1.679 59.890 58.000 0.353 0.000 1.245 221 F CB -0.440 38.697 39.000 0.229 0.000 0.995 221 F HN 0.436 nan 8.300 nan 0.000 0.481 222 H N 0.928 120.128 119.070 0.217 0.000 2.457 222 H HA 0.303 4.859 4.556 0.000 0.000 0.335 222 H C -1.912 173.342 175.328 -0.123 0.000 1.115 222 H CA -2.527 53.556 56.048 0.057 0.000 1.219 222 H CB 1.594 31.473 29.762 0.195 0.000 1.471 222 H HN -0.145 nan 8.280 nan 0.000 0.491 223 P HA -0.050 nan 4.420 nan 0.000 0.251 223 P C 0.617 177.567 177.300 -0.584 0.000 1.223 223 P CA 0.541 63.062 63.100 -0.964 0.000 0.796 223 P CB 0.301 31.247 31.700 -1.257 0.000 1.068 224 Y N -0.004 120.029 120.300 -0.445 0.000 2.014 224 Y HA -0.257 4.293 4.550 0.000 0.000 0.272 224 Y C 2.451 177.955 175.900 -0.660 0.000 1.164 224 Y CA 1.717 59.472 58.100 -0.574 0.000 1.114 224 Y CB -1.396 36.655 38.460 -0.682 0.000 0.961 224 Y HN -0.084 nan 8.280 nan 0.000 0.489 225 Y N -0.727 119.401 120.300 -0.286 0.000 2.420 225 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 225 Y C 2.663 178.256 175.900 -0.512 0.000 1.119 225 Y CA 0.613 58.425 58.100 -0.479 0.000 1.229 225 Y CB -0.291 37.745 38.460 -0.707 0.000 1.026 225 Y HN 0.130 nan 8.280 nan 0.000 0.554 226 S N -0.281 115.160 115.700 -0.432 0.000 2.382 226 S HA -0.206 4.264 4.470 0.000 0.000 0.228 226 S C 1.767 176.394 174.600 0.045 0.000 1.027 226 S CA 1.129 59.322 58.200 -0.011 0.000 0.991 226 S CB -1.088 62.294 63.200 0.305 0.000 0.823 226 S HN 0.388 nan 8.310 nan 0.000 0.469 227 F N 2.043 121.917 119.950 -0.127 0.000 2.128 227 F HA 0.115 4.642 4.527 0.000 0.000 0.295 227 F C 2.730 178.483 175.800 -0.078 0.000 1.100 227 F CA 1.255 59.197 58.000 -0.095 0.000 1.260 227 F CB -0.207 38.708 39.000 -0.143 0.000 1.009 227 F HN 0.122 nan 8.300 nan 0.000 0.476 228 K N 0.422 120.874 120.400 0.085 0.000 2.063 228 K HA -0.222 4.098 4.320 0.000 0.000 0.208 228 K C 1.510 178.138 176.600 0.047 0.000 1.048 228 K CA 2.104 58.415 56.287 0.039 0.000 0.928 228 K CB -0.181 32.325 32.500 0.010 0.000 0.713 228 K HN 0.113 nan 8.250 nan 0.000 0.442 229 D N 0.487 120.929 120.400 0.070 0.000 2.144 229 D HA -0.102 4.538 4.640 0.000 0.000 0.200 229 D C 1.860 178.180 176.300 0.034 0.000 0.978 229 D CA 0.924 54.969 54.000 0.075 0.000 0.833 229 D CB -0.053 40.843 40.800 0.160 0.000 0.961 229 D HN 0.264 nan 8.370 nan 0.000 0.470 230 I N 0.318 120.889 120.570 0.001 0.000 2.286 230 I HA -0.228 3.942 4.170 0.000 0.000 0.248 230 I C 2.213 178.314 176.117 -0.027 0.000 1.115 230 I CA 0.455 61.731 61.300 -0.039 0.000 1.392 230 I CB -0.025 37.893 38.000 -0.137 0.000 1.065 230 I HN 0.027 nan 8.210 nan 0.000 0.418 231 L N 1.003 122.217 121.223 -0.016 0.000 2.017 231 L HA -0.063 4.277 4.340 0.000 0.000 0.208 231 L C 2.354 179.224 176.870 0.000 0.000 1.073 231 L CA 2.270 57.108 54.840 -0.004 0.000 0.745 231 L CB -1.346 40.718 42.059 0.009 0.000 0.894 231 L HN 0.179 nan 8.230 nan 0.000 0.432 232 G N -0.429 108.365 108.800 -0.010 0.000 2.450 232 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 232 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 232 G C 1.592 176.501 174.900 0.016 0.000 1.130 232 G CA 1.027 46.107 45.100 -0.034 0.000 0.760 232 G HN 0.438 nan 8.290 nan 0.000 0.557 233 L N 1.529 122.773 121.223 0.035 0.000 1.976 233 L HA -0.056 4.284 4.340 0.000 0.000 0.209 233 L C 3.221 180.143 176.870 0.087 0.000 1.071 233 L CA 2.959 57.845 54.840 0.076 0.000 0.746 233 L CB -1.088 40.995 42.059 0.040 0.000 0.890 233 L HN 0.337 nan 8.230 nan 0.000 0.432 234 T N -2.534 112.047 114.554 0.045 0.000 2.788 234 T HA -0.198 4.152 4.350 0.000 0.000 0.268 234 T C 2.048 176.792 174.700 0.073 0.000 1.044 234 T CA 1.650 63.776 62.100 0.044 0.000 1.139 234 T CB -0.869 68.010 68.868 0.017 0.000 0.867 234 T HN 0.381 nan 8.240 nan 0.000 0.454 235 L N -0.530 120.734 121.223 0.069 0.000 2.046 235 L HA -0.030 4.310 4.340 0.000 0.000 0.208 235 L C 3.065 180.019 176.870 0.140 0.000 1.077 235 L CA 1.195 56.083 54.840 0.079 0.000 0.747 235 L CB -0.529 41.556 42.059 0.043 0.000 0.896 235 L HN 0.264 nan 8.230 nan 0.000 0.432 236 M N -1.101 118.619 119.600 0.201 0.000 2.160 236 M HA -0.127 4.353 4.480 0.000 0.000 0.264 236 M C 2.317 178.890 176.300 0.454 0.000 1.073 236 M CA 1.322 56.836 55.300 0.355 0.000 1.142 236 M CB -0.970 31.905 32.600 0.457 0.000 1.358 236 M HN 0.171 nan 8.290 nan 0.000 0.422 237 L N 0.642 122.058 121.223 0.322 0.000 2.197 237 L HA -0.200 4.140 4.340 0.000 0.000 0.215 237 L C 2.217 179.189 176.870 0.170 0.000 1.095 237 L CA 1.727 56.683 54.840 0.194 0.000 0.764 237 L CB -0.911 41.185 42.059 0.061 0.000 0.897 237 L HN 0.325 nan 8.230 nan 0.000 0.436 238 T N -0.254 114.395 114.554 0.159 0.000 2.668 238 T HA -0.090 4.260 4.350 0.000 0.000 0.262 238 T C -0.304 174.499 174.700 0.171 0.000 1.045 238 T CA 1.743 63.918 62.100 0.125 0.000 1.152 238 T CB -1.046 67.887 68.868 0.109 0.000 0.864 238 T HN 0.250 nan 8.240 nan 0.000 0.419 239 P HA -0.042 nan 4.420 nan 0.000 0.216 239 P C 1.319 178.813 177.300 0.322 0.000 1.150 239 P CA 0.832 64.076 63.100 0.241 0.000 0.837 239 P CB -0.184 31.654 31.700 0.231 0.000 0.786 240 F N 0.343 120.410 119.950 0.195 0.000 2.025 240 F HA -0.255 4.272 4.527 0.000 0.000 0.297 240 F C 1.886 177.742 175.800 0.092 0.000 1.132 240 F CA 1.327 59.429 58.000 0.169 0.000 1.191 240 F CB -0.585 38.440 39.000 0.041 0.000 0.963 240 F HN -0.250 nan 8.300 nan 0.000 0.481 241 L N 0.024 121.151 121.223 -0.161 0.000 2.083 241 L HA -0.235 4.105 4.340 0.000 0.000 0.209 241 L C 2.391 179.214 176.870 -0.078 0.000 1.083 241 L CA 1.737 56.392 54.840 -0.309 0.000 0.752 241 L CB -1.244 40.659 42.059 -0.261 0.000 0.899 241 L HN 0.258 nan 8.230 nan 0.000 0.433 242 T N 0.511 115.120 114.554 0.093 0.000 2.720 242 T HA -0.213 4.137 4.350 0.000 0.000 0.268 242 T C 1.806 176.669 174.700 0.272 0.000 1.037 242 T CA 1.719 63.976 62.100 0.262 0.000 1.144 242 T CB -0.255 68.785 68.868 0.288 0.000 0.864 242 T HN 0.188 nan 8.240 nan 0.000 0.444 243 L N 1.494 122.852 121.223 0.225 0.000 2.005 243 L HA 0.151 4.491 4.340 0.000 0.000 0.207 243 L C 2.565 179.547 176.870 0.187 0.000 1.072 243 L CA 2.107 57.086 54.840 0.231 0.000 0.744 243 L CB -1.098 41.125 42.059 0.273 0.000 0.895 243 L HN 0.184 nan 8.230 nan 0.000 0.433 244 A N -0.866 122.035 122.820 0.135 0.000 2.019 244 A HA -0.069 4.251 4.320 0.000 0.000 0.219 244 A C 2.208 179.814 177.584 0.037 0.000 1.164 244 A CA 1.885 53.975 52.037 0.088 0.000 0.644 244 A CB -0.695 18.285 19.000 -0.035 0.000 0.805 244 A HN 0.552 nan 8.150 nan 0.000 0.449 245 L N -3.186 117.991 121.223 -0.077 0.000 2.408 245 L HA 0.188 4.528 4.340 0.000 0.000 0.215 245 L C 1.848 178.530 176.870 -0.313 0.000 1.081 245 L CA 0.454 55.159 54.840 -0.225 0.000 0.840 245 L CB -0.004 41.777 42.059 -0.463 0.000 1.002 245 L HN 0.428 nan 8.230 nan 0.000 0.468 246 F N -2.105 117.890 119.950 0.074 0.000 2.653 246 F HA 0.142 4.669 4.527 0.000 0.000 0.288 246 F C 1.505 177.342 175.800 0.062 0.000 1.121 246 F CA 0.011 58.045 58.000 0.057 0.000 1.384 246 F CB 0.697 39.727 39.000 0.048 0.000 1.115 246 F HN -0.175 nan 8.300 nan 0.000 0.599 247 S N 0.045 115.890 115.700 0.242 0.000 2.399 247 S HA 0.288 4.758 4.470 0.000 0.000 0.198 247 S C -2.065 172.639 174.600 0.173 0.000 1.294 247 S CA -1.256 57.054 58.200 0.183 0.000 1.237 247 S CB -0.146 63.157 63.200 0.171 0.000 1.286 247 S HN -0.173 nan 8.310 nan 0.000 0.404 248 P HA -0.116 nan 4.420 nan 0.000 0.218 248 P C 0.648 178.076 177.300 0.213 0.000 1.154 248 P CA 1.370 64.583 63.100 0.188 0.000 0.872 248 P CB 0.070 31.877 31.700 0.178 0.000 0.790 249 N N -1.451 117.365 118.700 0.195 0.000 2.235 249 N HA 0.051 4.791 4.740 0.000 0.000 0.209 249 N C 1.345 176.968 175.510 0.187 0.000 1.122 249 N CA -0.165 53.016 53.050 0.218 0.000 0.845 249 N CB -0.245 38.365 38.487 0.205 0.000 1.004 249 N HN 0.078 nan 8.380 nan 0.000 0.499 250 L N 0.939 122.265 121.223 0.170 0.000 1.990 250 L HA -0.097 4.243 4.340 0.000 0.000 0.213 250 L C 1.712 178.677 176.870 0.157 0.000 1.072 250 L CA 1.771 56.699 54.840 0.146 0.000 0.755 250 L CB -0.364 41.777 42.059 0.138 0.000 0.889 250 L HN 0.125 nan 8.230 nan 0.000 0.432 251 L N -1.078 120.263 121.223 0.197 0.000 2.509 251 L HA 0.203 4.543 4.340 0.000 0.000 0.222 251 L C 1.296 178.300 176.870 0.223 0.000 1.123 251 L CA 0.096 55.071 54.840 0.225 0.000 0.856 251 L CB -0.887 41.360 42.059 0.314 0.000 0.985 251 L HN 0.338 nan 8.230 nan 0.000 0.456 252 G N -0.862 108.077 108.800 0.232 0.000 2.476 252 G HA2 0.155 4.115 3.960 0.000 0.000 0.286 252 G HA3 0.155 4.115 3.960 0.000 0.000 0.286 252 G C -1.181 173.862 174.900 0.238 0.000 1.177 252 G CA -0.343 44.905 45.100 0.246 0.000 0.870 252 G HN -0.106 nan 8.290 nan 0.000 0.528 253 D N 0.949 121.498 120.400 0.248 0.000 2.280 253 D HA 0.221 4.861 4.640 0.000 0.000 0.243 253 D C -0.960 175.519 176.300 0.298 0.000 1.129 253 D CA -1.912 52.227 54.000 0.232 0.000 0.848 253 D CB 2.134 43.061 40.800 0.211 0.000 1.107 253 D HN 0.050 nan 8.370 nan 0.000 0.471 254 P HA -0.166 nan 4.420 nan 0.000 0.221 254 P C 0.971 178.473 177.300 0.337 0.000 1.145 254 P CA 0.716 64.011 63.100 0.325 0.000 0.795 254 P CB 0.565 32.358 31.700 0.155 0.000 0.775 255 E N 0.444 120.787 120.200 0.237 0.000 2.267 255 E HA -0.162 4.188 4.350 0.000 0.000 0.197 255 E C 1.605 178.328 176.600 0.205 0.000 0.998 255 E CA 0.871 57.386 56.400 0.190 0.000 0.830 255 E CB -0.881 28.909 29.700 0.150 0.000 0.751 255 E HN 0.039 nan 8.360 nan 0.000 0.491 256 N N -0.960 117.873 118.700 0.221 0.000 2.398 256 N HA 0.022 4.762 4.740 0.000 0.000 0.188 256 N C -0.357 175.217 175.510 0.106 0.000 1.122 256 N CA 0.157 53.276 53.050 0.114 0.000 0.866 256 N CB -0.003 38.482 38.487 -0.004 0.000 0.970 256 N HN 0.133 nan 8.380 nan 0.000 0.462 257 F N -0.470 119.605 119.950 0.208 0.000 2.645 257 F HA 0.264 4.791 4.527 0.000 0.000 0.300 257 F C 0.265 176.230 175.800 0.274 0.000 1.115 257 F CA 0.134 58.303 58.000 0.282 0.000 1.355 257 F CB 0.483 39.593 39.000 0.182 0.000 1.026 257 F HN -0.280 nan 8.300 nan 0.000 0.536 258 T N 1.213 115.926 114.554 0.265 0.000 2.840 258 T HA 0.293 4.643 4.350 0.000 0.000 0.287 258 T C -2.603 171.964 174.700 -0.223 0.000 0.991 258 T CA -1.774 60.333 62.100 0.011 0.000 0.964 258 T CB 1.818 70.711 68.868 0.041 0.000 0.954 258 T HN -0.306 nan 8.240 nan 0.000 0.438 259 P HA 0.144 nan 4.420 nan 0.000 0.262 259 P C -0.330 176.777 177.300 -0.321 0.000 1.182 259 P CA -0.120 62.578 63.100 -0.670 0.000 0.761 259 P CB 0.275 31.560 31.700 -0.692 0.000 0.795 260 A N 3.453 126.067 122.820 -0.343 0.000 2.587 260 A HA 0.120 4.440 4.320 0.000 0.000 0.233 260 A C 0.557 177.892 177.584 -0.415 0.000 1.049 260 A CA 0.677 52.431 52.037 -0.472 0.000 0.754 260 A CB -0.482 17.876 19.000 -1.070 0.000 0.977 260 A HN 0.628 nan 8.150 nan 0.000 0.509 261 N N 1.975 120.473 118.700 -0.337 0.000 2.549 261 N HA 0.380 5.120 4.740 0.000 0.000 0.290 261 N C -2.795 172.602 175.510 -0.189 0.000 1.122 261 N CA -1.932 50.981 53.050 -0.229 0.000 0.885 261 N CB 1.963 40.416 38.487 -0.058 0.000 1.455 261 N HN 0.086 nan 8.380 nan 0.000 0.521 262 P HA 0.142 nan 4.420 nan 0.000 0.242 262 P C 0.484 177.902 177.300 0.197 0.000 1.197 262 P CA 0.710 63.645 63.100 -0.276 0.000 0.765 262 P CB 0.322 31.773 31.700 -0.415 0.000 0.936 263 L N -1.086 120.218 121.223 0.136 0.000 2.928 263 L HA 0.252 4.592 4.340 0.000 0.000 0.246 263 L C -0.282 176.664 176.870 0.126 0.000 1.239 263 L CA -0.170 54.749 54.840 0.132 0.000 1.035 263 L CB 0.498 42.583 42.059 0.044 0.000 1.360 263 L HN -0.285 nan 8.230 nan 0.000 0.529 264 V N -1.030 119.011 119.914 0.212 0.000 2.674 264 V HA 0.107 4.227 4.120 0.000 0.000 0.279 264 V C -0.140 175.847 176.094 -0.179 0.000 1.051 264 V CA -0.456 61.862 62.300 0.031 0.000 0.912 264 V CB 1.814 33.648 31.823 0.019 0.000 1.044 264 V HN 0.112 nan 8.190 nan 0.000 0.464 265 T N 6.837 121.096 114.554 -0.491 0.000 2.761 265 T HA 0.370 4.720 4.350 0.000 0.000 0.296 265 T C -2.238 172.055 174.700 -0.679 0.000 0.934 265 T CA -0.781 60.666 62.100 -1.088 0.000 1.091 265 T CB 1.235 69.600 68.868 -0.838 0.000 0.896 265 T HN 0.358 nan 8.240 nan 0.000 0.515 266 P HA 0.154 nan 4.420 nan 0.000 0.269 266 P C -1.751 175.357 177.300 -0.321 0.000 1.215 266 P CA -1.274 61.616 63.100 -0.351 0.000 0.780 266 P CB 0.194 31.764 31.700 -0.217 0.000 0.898 267 P HA -0.113 nan 4.420 nan 0.000 0.215 267 P C -0.396 176.591 177.300 -0.520 0.000 1.157 267 P CA 1.478 64.297 63.100 -0.468 0.000 0.863 267 P CB 0.003 31.340 31.700 -0.605 0.000 0.787 268 H N -1.334 117.719 119.070 -0.028 0.000 2.791 268 H HA 0.356 4.912 4.556 0.000 0.000 0.272 268 H C -0.333 175.009 175.328 0.024 0.000 1.188 268 H CA -0.616 55.436 56.048 0.006 0.000 1.436 268 H CB 0.143 29.916 29.762 0.018 0.000 1.467 268 H HN -0.025 nan 8.280 nan 0.000 0.500 269 I N 5.101 125.748 120.570 0.128 0.000 2.329 269 I HA 0.089 4.259 4.170 0.000 0.000 0.295 269 I C -0.120 176.076 176.117 0.132 0.000 1.109 269 I CA 0.116 61.487 61.300 0.119 0.000 1.297 269 I CB -0.160 37.920 38.000 0.134 0.000 1.433 269 I HN 0.534 nan 8.210 nan 0.000 0.509 270 K N 7.870 128.279 120.400 0.016 0.000 2.502 270 K HA 0.688 5.008 4.320 0.000 0.000 0.257 270 K C -3.028 173.403 176.600 -0.282 0.000 0.938 270 K CA -1.693 54.497 56.287 -0.160 0.000 0.819 270 K CB 2.273 34.788 32.500 0.026 0.000 1.333 270 K HN 0.065 nan 8.250 nan 0.000 0.434 271 P HA 0.086 nan 4.420 nan 0.000 0.279 271 P C -0.647 176.398 177.300 -0.424 0.000 1.282 271 P CA -0.339 62.502 63.100 -0.431 0.000 0.788 271 P CB 0.511 31.988 31.700 -0.372 0.000 1.139 272 E N 0.080 119.860 120.200 -0.701 0.000 2.422 272 E HA -0.060 4.290 4.350 0.000 0.000 0.260 272 E C 1.655 177.812 176.600 -0.737 0.000 1.108 272 E CA -0.010 55.904 56.400 -0.810 0.000 0.943 272 E CB 0.099 28.927 29.700 -1.452 0.000 0.961 272 E HN 0.640 nan 8.360 nan 0.000 0.443 273 W N 3.483 124.498 121.300 -0.474 0.000 2.304 273 W HA -0.309 4.351 4.660 0.000 0.000 0.315 273 W C 1.481 177.894 176.519 -0.176 0.000 1.233 273 W CA 1.512 58.722 57.345 -0.226 0.000 1.261 273 W CB -1.210 28.221 29.460 -0.048 0.000 1.150 273 W HN 0.631 nan 8.180 nan 0.000 0.494 274 Y N -2.100 117.509 120.300 -1.153 0.000 2.716 274 Y HA 0.083 4.633 4.550 0.000 0.000 0.302 274 Y C 1.688 177.425 175.900 -0.272 0.000 1.160 274 Y CA 0.706 58.185 58.100 -1.035 0.000 1.362 274 Y CB -1.828 35.427 38.460 -2.008 0.000 0.988 274 Y HN -0.026 nan 8.280 nan 0.000 0.546 275 F N -1.030 118.704 119.950 -0.360 0.000 2.752 275 F HA 0.168 4.695 4.527 0.000 0.000 0.310 275 F C 1.796 177.451 175.800 -0.243 0.000 1.097 275 F CA -0.349 57.487 58.000 -0.273 0.000 1.238 275 F CB 0.265 39.025 39.000 -0.400 0.000 1.061 275 F HN 0.013 nan 8.300 nan 0.000 0.591 276 L N 0.519 121.787 121.223 0.074 0.000 2.021 276 L HA -0.306 4.034 4.340 0.000 0.000 0.215 276 L C 2.582 179.499 176.870 0.079 0.000 1.074 276 L CA 2.036 56.935 54.840 0.099 0.000 0.760 276 L CB -1.003 41.139 42.059 0.139 0.000 0.889 276 L HN 0.298 nan 8.230 nan 0.000 0.433 277 F N 0.250 120.219 119.950 0.031 0.000 2.126 277 F HA -0.185 4.342 4.527 0.000 0.000 0.299 277 F C 2.356 178.104 175.800 -0.086 0.000 1.096 277 F CA 1.121 59.087 58.000 -0.058 0.000 1.255 277 F CB -0.886 38.035 39.000 -0.132 0.000 0.997 277 F HN -0.058 nan 8.300 nan 0.000 0.479 278 A N -0.817 121.189 122.820 -1.355 0.000 2.016 278 A HA -0.081 4.239 4.320 0.000 0.000 0.217 278 A C 2.069 179.428 177.584 -0.376 0.000 1.162 278 A CA 0.954 52.379 52.037 -1.020 0.000 0.662 278 A CB -1.450 16.848 19.000 -1.170 0.000 0.812 278 A HN 0.596 nan 8.150 nan 0.000 0.450 279 Y N 0.672 120.742 120.300 -0.385 0.000 2.314 279 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 279 Y C 2.575 178.367 175.900 -0.179 0.000 1.129 279 Y CA 0.577 58.536 58.100 -0.234 0.000 1.201 279 Y CB -0.507 37.853 38.460 -0.167 0.000 0.999 279 Y HN 0.312 nan 8.280 nan 0.000 0.541 280 A N 0.203 122.944 122.820 -0.132 0.000 1.873 280 A HA -0.143 4.177 4.320 0.000 0.000 0.215 280 A C 2.308 179.800 177.584 -0.154 0.000 1.186 280 A CA 1.844 53.782 52.037 -0.165 0.000 0.616 280 A CB -1.040 17.901 19.000 -0.097 0.000 0.823 280 A HN 0.472 nan 8.150 nan 0.000 0.442 281 I N -0.554 119.935 120.570 -0.136 0.000 2.286 281 I HA -0.217 3.953 4.170 0.000 0.000 0.248 281 I C 2.441 178.510 176.117 -0.080 0.000 1.115 281 I CA 1.109 62.368 61.300 -0.067 0.000 1.392 281 I CB -0.322 37.651 38.000 -0.045 0.000 1.065 281 I HN 0.426 nan 8.210 nan 0.000 0.418 282 L N 1.405 122.540 121.223 -0.145 0.000 1.989 282 L HA -0.197 4.143 4.340 0.000 0.000 0.211 282 L C 2.542 179.310 176.870 -0.170 0.000 1.071 282 L CA 1.914 56.663 54.840 -0.152 0.000 0.749 282 L CB -0.586 41.364 42.059 -0.182 0.000 0.890 282 L HN 0.099 nan 8.230 nan 0.000 0.431 283 R N -0.368 119.983 120.500 -0.248 0.000 2.280 283 R HA -0.017 4.323 4.340 0.000 0.000 0.207 283 R C 2.307 178.527 176.300 -0.133 0.000 1.043 283 R CA 0.942 56.909 56.100 -0.222 0.000 1.006 283 R CB -0.562 29.543 30.300 -0.324 0.000 0.885 283 R HN 0.694 nan 8.270 nan 0.000 0.467 284 S N 0.733 116.373 115.700 -0.101 0.000 2.399 284 S HA -0.048 4.422 4.470 0.000 0.000 0.231 284 S C 1.111 175.689 174.600 -0.036 0.000 1.022 284 S CA 0.583 58.754 58.200 -0.050 0.000 0.983 284 S CB 0.033 63.227 63.200 -0.010 0.000 0.803 284 S HN 0.053 nan 8.310 nan 0.000 0.480 285 I N 4.212 124.754 120.570 -0.046 0.000 2.310 285 I HA 0.347 4.517 4.170 0.000 0.000 0.287 285 I C -2.522 173.567 176.117 -0.047 0.000 1.073 285 I CA -2.937 58.339 61.300 -0.041 0.000 1.216 285 I CB 0.404 38.377 38.000 -0.044 0.000 1.415 285 I HN 0.134 nan 8.210 nan 0.000 0.480 286 P HA 0.121 nan 4.420 nan 0.000 0.268 286 P C -0.210 177.072 177.300 -0.031 0.000 1.282 286 P CA 0.223 63.302 63.100 -0.036 0.000 0.880 286 P CB 0.595 32.279 31.700 -0.026 0.000 0.971 287 N N 3.490 122.169 118.700 -0.035 0.000 6.279 287 N HA -0.068 4.672 4.740 0.000 0.000 0.127 287 N C 0.664 176.151 175.510 -0.038 0.000 1.061 287 N CA -0.234 52.798 53.050 -0.030 0.000 1.110 287 N CB 0.240 38.710 38.487 -0.028 0.000 1.480 287 N HN 0.129 nan 8.380 nan 0.000 1.172 288 K N 1.581 121.960 120.400 -0.036 0.000 2.066 288 K HA -0.233 4.087 4.320 0.000 0.000 0.221 288 K C 1.771 178.340 176.600 -0.051 0.000 1.056 288 K CA 2.395 58.654 56.287 -0.046 0.000 0.950 288 K CB -0.024 32.454 32.500 -0.037 0.000 0.726 288 K HN 0.453 nan 8.250 nan 0.000 0.456 289 L N 0.159 121.358 121.223 -0.039 0.000 2.017 289 L HA -0.047 4.293 4.340 0.000 0.000 0.208 289 L C 2.210 179.057 176.870 -0.037 0.000 1.073 289 L CA 2.346 57.165 54.840 -0.035 0.000 0.745 289 L CB -1.022 41.017 42.059 -0.033 0.000 0.894 289 L HN 0.366 nan 8.230 nan 0.000 0.432 290 G N -1.254 107.522 108.800 -0.040 0.000 2.418 290 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 290 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 290 G C 1.521 176.391 174.900 -0.049 0.000 1.158 290 G CA 0.603 45.676 45.100 -0.045 0.000 0.771 290 G HN 0.586 nan 8.290 nan 0.000 0.545 291 G N 0.333 109.101 108.800 -0.053 0.000 2.418 291 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 291 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 291 G C 1.776 176.641 174.900 -0.059 0.000 1.158 291 G CA 1.140 46.203 45.100 -0.062 0.000 0.771 291 G HN 0.316 nan 8.290 nan 0.000 0.545 292 V N 1.031 120.910 119.914 -0.058 0.000 2.295 292 V HA -0.141 3.979 4.120 0.000 0.000 0.246 292 V C 2.938 179.034 176.094 0.003 0.000 1.049 292 V CA 1.533 63.809 62.300 -0.040 0.000 1.024 292 V CB -0.423 31.383 31.823 -0.029 0.000 0.648 292 V HN 0.355 nan 8.190 nan 0.000 0.447 293 L N -0.020 121.201 121.223 -0.005 0.000 2.046 293 L HA -0.170 4.170 4.340 0.000 0.000 0.208 293 L C 2.768 179.638 176.870 -0.001 0.000 1.077 293 L CA 1.608 56.449 54.840 0.000 0.000 0.747 293 L CB -0.937 41.107 42.059 -0.025 0.000 0.896 293 L HN 0.372 nan 8.230 nan 0.000 0.432 294 A N 0.214 123.020 122.820 -0.023 0.000 1.883 294 A HA -0.245 4.075 4.320 0.000 0.000 0.217 294 A C 2.221 179.865 177.584 0.099 0.000 1.186 294 A CA 1.837 53.873 52.037 -0.003 0.000 0.624 294 A CB -0.733 18.260 19.000 -0.011 0.000 0.822 294 A HN 0.323 nan 8.150 nan 0.000 0.444 295 L N -0.109 121.133 121.223 0.031 0.000 1.989 295 L HA -0.112 4.228 4.340 0.000 0.000 0.211 295 L C 2.703 179.603 176.870 0.050 0.000 1.071 295 L CA 2.423 57.262 54.840 -0.002 0.000 0.749 295 L CB -1.177 40.842 42.059 -0.066 0.000 0.890 295 L HN 0.372 nan 8.230 nan 0.000 0.431 296 A N -0.332 122.527 122.820 0.065 0.000 1.873 296 A HA -0.196 4.124 4.320 0.000 0.000 0.218 296 A C 2.458 180.135 177.584 0.154 0.000 1.193 296 A CA 2.477 54.570 52.037 0.094 0.000 0.629 296 A CB -1.432 17.621 19.000 0.088 0.000 0.826 296 A HN 0.634 nan 8.150 nan 0.000 0.447 297 A N 0.212 123.139 122.820 0.178 0.000 1.978 297 A HA -0.104 4.216 4.320 0.000 0.000 0.220 297 A C 2.445 180.323 177.584 0.489 0.000 1.170 297 A CA 2.359 54.564 52.037 0.279 0.000 0.636 297 A CB -1.058 18.039 19.000 0.163 0.000 0.810 297 A HN 1.179 nan 8.150 nan 0.000 0.448 298 S N -0.858 115.138 115.700 0.492 0.000 2.440 298 S HA -0.095 4.375 4.470 0.000 0.000 0.238 298 S C 1.502 176.314 174.600 0.353 0.000 1.010 298 S CA 1.670 60.130 58.200 0.433 0.000 0.972 298 S CB -0.408 62.897 63.200 0.175 0.000 0.774 298 S HN 0.295 nan 8.310 nan 0.000 0.501 299 V N 0.733 120.807 119.914 0.266 0.000 2.908 299 V HA 0.263 4.383 4.120 0.000 0.000 0.240 299 V C 2.254 178.425 176.094 0.128 0.000 1.117 299 V CA 0.426 62.849 62.300 0.205 0.000 1.133 299 V CB -0.440 31.479 31.823 0.160 0.000 0.857 299 V HN 0.389 nan 8.190 nan 0.000 0.478 300 L N 0.023 121.349 121.223 0.172 0.000 2.265 300 L HA -0.161 4.179 4.340 0.000 0.000 0.215 300 L C 2.441 179.455 176.870 0.240 0.000 1.117 300 L CA 1.191 56.159 54.840 0.213 0.000 0.782 300 L CB -0.566 41.660 42.059 0.278 0.000 0.914 300 L HN 0.347 nan 8.230 nan 0.000 0.441 301 I N 0.435 121.159 120.570 0.256 0.000 2.315 301 I HA -0.309 3.861 4.170 0.000 0.000 0.251 301 I C 2.213 178.439 176.117 0.181 0.000 1.125 301 I CA 1.561 63.012 61.300 0.252 0.000 1.392 301 I CB -0.196 37.980 38.000 0.294 0.000 1.065 301 I HN 0.145 nan 8.210 nan 0.000 0.424 302 L N -1.011 120.285 121.223 0.121 0.000 2.187 302 L HA -0.237 4.103 4.340 0.000 0.000 0.213 302 L C 2.259 179.288 176.870 0.265 0.000 1.100 302 L CA 1.317 56.244 54.840 0.146 0.000 0.765 302 L CB -0.744 41.312 42.059 -0.006 0.000 0.904 302 L HN 0.212 nan 8.230 nan 0.000 0.437 303 F N -0.559 119.534 119.950 0.238 0.000 2.604 303 F HA -0.126 4.401 4.527 0.000 0.000 0.298 303 F C 2.017 177.892 175.800 0.125 0.000 1.131 303 F CA 0.367 58.494 58.000 0.211 0.000 1.457 303 F CB 0.057 39.162 39.000 0.175 0.000 1.095 303 F HN 0.042 nan 8.300 nan 0.000 0.574 304 L N -0.882 120.503 121.223 0.270 0.000 2.416 304 L HA -0.077 4.263 4.340 0.000 0.000 0.216 304 L C 2.209 179.031 176.870 -0.080 0.000 1.098 304 L CA -0.104 54.850 54.840 0.190 0.000 0.840 304 L CB -0.340 41.846 42.059 0.212 0.000 0.981 304 L HN 0.063 nan 8.230 nan 0.000 0.462 305 I N 1.073 121.522 120.570 -0.203 0.000 2.143 305 I HA -0.237 3.933 4.170 0.000 0.000 0.245 305 I C -0.067 175.595 176.117 -0.758 0.000 1.068 305 I CA 2.091 63.062 61.300 -0.549 0.000 1.326 305 I CB -2.454 35.084 38.000 -0.770 0.000 1.028 305 I HN 0.185 nan 8.210 nan 0.000 0.412 306 P HA -0.151 nan 4.420 nan 0.000 0.219 306 P C 1.395 178.414 177.300 -0.467 0.000 1.146 306 P CA 1.365 64.062 63.100 -0.671 0.000 0.808 306 P CB -0.147 31.096 31.700 -0.763 0.000 0.779 307 F N -2.108 117.789 119.950 -0.089 0.000 2.732 307 F HA 0.207 4.734 4.527 0.000 0.000 0.303 307 F C 1.380 177.155 175.800 -0.042 0.000 1.110 307 F CA 0.319 58.297 58.000 -0.036 0.000 1.355 307 F CB -0.688 38.306 39.000 -0.010 0.000 1.081 307 F HN -0.158 nan 8.300 nan 0.000 0.565 308 L N -0.762 120.467 121.223 0.009 0.000 3.066 308 L HA 0.222 4.562 4.340 0.000 0.000 0.265 308 L C -0.320 176.528 176.870 -0.038 0.000 1.232 308 L CA -0.214 54.620 54.840 -0.011 0.000 1.031 308 L CB -0.284 41.744 42.059 -0.052 0.000 1.379 308 L HN 0.021 nan 8.230 nan 0.000 0.563 309 H N 0.981 119.996 119.070 -0.093 0.000 2.652 309 H HA 0.236 4.792 4.556 0.000 0.000 0.298 309 H C 0.694 176.012 175.328 -0.016 0.000 1.076 309 H CA -0.064 55.951 56.048 -0.055 0.000 1.360 309 H CB 0.840 30.615 29.762 0.022 0.000 1.421 309 H HN -0.109 nan 8.280 nan 0.000 0.464 310 K N 2.690 122.904 120.400 -0.310 0.000 2.399 310 K HA 0.065 4.385 4.320 0.000 0.000 0.196 310 K C 0.736 177.194 176.600 -0.237 0.000 1.103 310 K CA -0.021 56.161 56.287 -0.175 0.000 0.986 310 K CB 0.435 32.876 32.500 -0.098 0.000 0.952 310 K HN 0.483 nan 8.250 nan 0.000 0.541 311 S N 1.457 116.868 115.700 -0.481 0.000 2.566 311 S HA 0.002 4.472 4.470 0.000 0.000 0.280 311 S C 1.056 175.589 174.600 -0.111 0.000 1.343 311 S CA 0.160 58.187 58.200 -0.290 0.000 1.036 311 S CB 0.589 63.594 63.200 -0.325 0.000 0.866 311 S HN 0.050 nan 8.310 nan 0.000 0.526 312 K N 1.663 122.034 120.400 -0.049 0.000 2.393 312 K HA 0.150 4.470 4.320 0.000 0.000 0.193 312 K C 0.232 176.830 176.600 -0.003 0.000 1.026 312 K CA 0.415 56.663 56.287 -0.065 0.000 1.064 312 K CB 0.197 32.569 32.500 -0.212 0.000 0.833 312 K HN 0.644 nan 8.250 nan 0.000 0.521 313 Q N -0.033 119.799 119.800 0.053 0.000 2.301 313 Q HA 0.286 4.627 4.340 0.000 0.000 0.267 313 Q C 0.698 176.765 176.000 0.112 0.000 1.035 313 Q CA -0.394 55.457 55.803 0.080 0.000 0.856 313 Q CB 2.486 31.290 28.738 0.110 0.000 1.337 313 Q HN -0.044 nan 8.270 nan 0.000 0.450 314 R N 0.431 120.950 120.500 0.031 0.000 2.052 314 R HA -0.045 4.295 4.340 0.000 0.000 0.226 314 R C 1.022 177.256 176.300 -0.110 0.000 1.145 314 R CA 1.757 57.813 56.100 -0.073 0.000 0.952 314 R CB -0.071 30.133 30.300 -0.161 0.000 0.847 314 R HN 0.815 nan 8.270 nan 0.000 0.431 315 T N -2.565 111.911 114.554 -0.129 0.000 2.833 315 T HA 0.203 4.553 4.350 0.000 0.000 0.292 315 T C 1.003 175.473 174.700 -0.384 0.000 1.031 315 T CA -0.559 61.388 62.100 -0.255 0.000 0.937 315 T CB 0.871 69.650 68.868 -0.148 0.000 1.256 315 T HN 0.161 nan 8.240 nan 0.000 0.551 316 M N -0.052 119.110 119.600 -0.731 0.000 2.346 316 M HA 0.135 4.615 4.480 0.000 0.000 0.280 316 M C 1.796 177.715 176.300 -0.635 0.000 1.075 316 M CA -0.172 54.660 55.300 -0.780 0.000 0.989 316 M CB 0.061 31.858 32.600 -1.339 0.000 1.447 316 M HN 0.749 nan 8.290 nan 0.000 0.511 317 T N 0.601 114.817 114.554 -0.564 0.000 2.699 317 T HA -0.128 4.222 4.350 0.000 0.000 0.268 317 T C 0.839 175.309 174.700 -0.384 0.000 1.036 317 T CA 1.583 63.396 62.100 -0.478 0.000 1.147 317 T CB -0.227 68.188 68.868 -0.756 0.000 0.862 317 T HN 0.400 nan 8.240 nan 0.000 0.446 318 F N 0.731 120.665 119.950 -0.027 0.000 2.750 318 F HA 0.373 4.900 4.527 0.000 0.000 0.297 318 F C 0.831 176.621 175.800 -0.015 0.000 1.138 318 F CA -0.642 57.358 58.000 0.001 0.000 1.346 318 F CB 0.314 39.324 39.000 0.017 0.000 0.965 318 F HN -0.297 nan 8.300 nan 0.000 0.514 319 R N 1.767 122.301 120.500 0.058 0.000 2.494 319 R HA 0.182 4.522 4.340 0.000 0.000 0.284 319 R C -2.069 174.244 176.300 0.022 0.000 1.525 319 R CA -1.389 54.727 56.100 0.026 0.000 1.460 319 R CB 0.676 30.951 30.300 -0.041 0.000 1.134 319 R HN -0.035 nan 8.270 nan 0.000 0.592 320 P HA -0.185 nan 4.420 nan 0.000 0.218 320 P C 1.171 178.521 177.300 0.084 0.000 1.148 320 P CA 1.137 64.291 63.100 0.089 0.000 0.822 320 P CB 0.397 32.153 31.700 0.092 0.000 0.784 321 L N -0.511 120.747 121.223 0.059 0.000 2.056 321 L HA -0.101 4.239 4.340 0.000 0.000 0.207 321 L C 2.683 179.586 176.870 0.055 0.000 1.078 321 L CA 1.551 56.420 54.840 0.048 0.000 0.749 321 L CB -1.082 40.994 42.059 0.028 0.000 0.901 321 L HN 0.018 nan 8.230 nan 0.000 0.433 322 S N -0.625 115.113 115.700 0.064 0.000 2.383 322 S HA -0.189 4.281 4.470 0.000 0.000 0.227 322 S C 1.904 176.605 174.600 0.168 0.000 1.026 322 S CA 1.022 59.302 58.200 0.134 0.000 0.981 322 S CB -0.129 63.123 63.200 0.087 0.000 0.818 322 S HN 0.425 nan 8.310 nan 0.000 0.472 323 Q N 0.482 120.344 119.800 0.102 0.000 2.077 323 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 323 Q C 2.626 178.855 176.000 0.382 0.000 0.989 323 Q CA 1.930 57.862 55.803 0.214 0.000 0.853 323 Q CB -0.614 28.276 28.738 0.255 0.000 0.907 323 Q HN 0.796 nan 8.270 nan 0.000 0.418 324 T N -0.623 114.102 114.554 0.286 0.000 2.812 324 T HA -0.120 4.230 4.350 0.000 0.000 0.264 324 T C 1.825 176.635 174.700 0.183 0.000 1.042 324 T CA 0.746 63.017 62.100 0.284 0.000 1.140 324 T CB -0.324 68.641 68.868 0.162 0.000 0.870 324 T HN 0.086 nan 8.240 nan 0.000 0.445 325 L N 0.517 121.775 121.223 0.058 0.000 2.042 325 L HA 0.093 4.433 4.340 0.000 0.000 0.210 325 L C 2.177 178.999 176.870 -0.081 0.000 1.076 325 L CA 1.443 56.192 54.840 -0.153 0.000 0.749 325 L CB -1.370 40.430 42.059 -0.433 0.000 0.893 325 L HN 0.374 nan 8.230 nan 0.000 0.432 326 F N -1.054 118.913 119.950 0.029 0.000 2.069 326 F HA -0.276 4.251 4.527 0.000 0.000 0.298 326 F C 1.954 177.661 175.800 -0.155 0.000 1.113 326 F CA 1.930 59.953 58.000 0.037 0.000 1.214 326 F CB -0.732 38.178 39.000 -0.149 0.000 0.978 326 F HN 0.117 nan 8.300 nan 0.000 0.474 327 W N -0.380 120.984 121.300 0.106 0.000 2.425 327 W HA -0.093 4.567 4.660 0.000 0.000 0.277 327 W C 2.084 178.545 176.519 -0.096 0.000 1.231 327 W CA 0.103 57.424 57.345 -0.041 0.000 1.248 327 W CB -0.550 28.969 29.460 0.098 0.000 1.117 327 W HN 0.065 nan 8.180 nan 0.000 0.568 328 L N -0.072 121.217 121.223 0.111 0.000 2.017 328 L HA -0.194 4.146 4.340 0.000 0.000 0.208 328 L C 2.372 179.218 176.870 -0.039 0.000 1.073 328 L CA 1.584 56.441 54.840 0.030 0.000 0.745 328 L CB -1.401 40.642 42.059 -0.025 0.000 0.894 328 L HN 0.018 nan 8.230 nan 0.000 0.432 329 L N -1.378 119.767 121.223 -0.131 0.000 2.012 329 L HA -0.180 4.160 4.340 0.000 0.000 0.210 329 L C 2.402 179.168 176.870 -0.173 0.000 1.073 329 L CA 1.669 56.412 54.840 -0.161 0.000 0.748 329 L CB -0.634 41.303 42.059 -0.204 0.000 0.891 329 L HN 0.072 nan 8.230 nan 0.000 0.431 330 V N 0.061 119.808 119.914 -0.278 0.000 2.287 330 V HA -0.318 3.802 4.120 0.000 0.000 0.248 330 V C 2.790 178.857 176.094 -0.045 0.000 1.053 330 V CA 1.741 63.919 62.300 -0.203 0.000 1.027 330 V CB -1.403 30.335 31.823 -0.142 0.000 0.646 330 V HN 0.624 nan 8.190 nan 0.000 0.447 331 A N 0.131 122.961 122.820 0.016 0.000 1.933 331 A HA -0.253 4.067 4.320 0.000 0.000 0.218 331 A C 2.167 179.767 177.584 0.027 0.000 1.175 331 A CA 1.884 53.941 52.037 0.034 0.000 0.628 331 A CB -0.772 18.256 19.000 0.047 0.000 0.814 331 A HN 0.565 nan 8.150 nan 0.000 0.444 332 N N 0.439 119.149 118.700 0.016 0.000 2.094 332 N HA -0.149 4.591 4.740 0.000 0.000 0.191 332 N C 1.640 177.177 175.510 0.043 0.000 1.023 332 N CA 1.780 54.855 53.050 0.042 0.000 0.857 332 N CB -0.398 38.115 38.487 0.045 0.000 1.013 332 N HN 0.525 nan 8.380 nan 0.000 0.426 333 L N 0.469 121.690 121.223 -0.003 0.000 2.056 333 L HA -0.110 4.230 4.340 0.000 0.000 0.207 333 L C 2.475 179.350 176.870 0.008 0.000 1.078 333 L CA 0.668 55.479 54.840 -0.048 0.000 0.749 333 L CB -0.398 41.559 42.059 -0.170 0.000 0.901 333 L HN 0.162 nan 8.230 nan 0.000 0.433 334 L N -0.469 120.768 121.223 0.023 0.000 2.083 334 L HA -0.245 4.095 4.340 0.000 0.000 0.209 334 L C 2.496 179.449 176.870 0.139 0.000 1.083 334 L CA 1.358 56.235 54.840 0.063 0.000 0.752 334 L CB -0.414 41.665 42.059 0.033 0.000 0.899 334 L HN 0.254 nan 8.230 nan 0.000 0.433 335 I N -0.331 120.326 120.570 0.144 0.000 2.179 335 I HA -0.333 3.837 4.170 0.000 0.000 0.242 335 I C 2.484 178.750 176.117 0.247 0.000 1.088 335 I CA 1.394 62.852 61.300 0.262 0.000 1.357 335 I CB -0.245 37.882 38.000 0.211 0.000 1.051 335 I HN 0.209 nan 8.210 nan 0.000 0.409 336 L N 0.066 121.370 121.223 0.136 0.000 2.042 336 L HA -0.238 4.102 4.340 0.000 0.000 0.210 336 L C 2.670 179.602 176.870 0.103 0.000 1.076 336 L CA 1.680 56.569 54.840 0.083 0.000 0.749 336 L CB -0.890 41.202 42.059 0.056 0.000 0.893 336 L HN 0.289 nan 8.230 nan 0.000 0.432 337 T N -1.275 113.377 114.554 0.163 0.000 2.665 337 T HA -0.282 4.068 4.350 0.000 0.000 0.268 337 T C 1.290 176.092 174.700 0.169 0.000 1.035 337 T CA 1.897 64.112 62.100 0.192 0.000 1.151 337 T CB -0.447 68.546 68.868 0.209 0.000 0.862 337 T HN 0.544 nan 8.240 nan 0.000 0.438 338 W N 1.907 123.204 121.300 -0.006 0.000 2.355 338 W HA -0.054 4.606 4.660 0.000 0.000 0.309 338 W C 1.695 178.132 176.519 -0.137 0.000 1.206 338 W CA 0.422 57.728 57.345 -0.064 0.000 1.284 338 W CB -0.603 28.822 29.460 -0.059 0.000 1.145 338 W HN 0.053 nan 8.180 nan 0.000 0.502 339 I N 1.432 121.743 120.570 -0.431 0.000 2.264 339 I HA -0.187 3.983 4.170 0.000 0.000 0.248 339 I C 2.570 178.423 176.117 -0.440 0.000 1.111 339 I CA 1.835 62.731 61.300 -0.673 0.000 1.382 339 I CB -2.065 35.725 38.000 -0.350 0.000 1.060 339 I HN 0.235 nan 8.210 nan 0.000 0.418 340 G N 0.592 109.275 108.800 -0.196 0.000 2.450 340 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 340 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 340 G C 1.645 176.525 174.900 -0.034 0.000 1.130 340 G CA 1.173 46.239 45.100 -0.057 0.000 0.760 340 G HN 0.553 nan 8.290 nan 0.000 0.557 341 S N -0.919 114.703 115.700 -0.130 0.000 2.593 341 S HA 0.230 4.700 4.470 0.000 0.000 0.217 341 S C 0.819 175.262 174.600 -0.262 0.000 0.966 341 S CA -0.031 58.099 58.200 -0.115 0.000 0.914 341 S CB 0.177 63.346 63.200 -0.052 0.000 0.776 341 S HN 0.226 nan 8.310 nan 0.000 0.523 342 Q N 2.389 121.906 119.800 -0.472 0.000 2.226 342 Q HA 0.529 4.869 4.340 0.000 0.000 0.256 342 Q C -2.591 173.196 176.000 -0.355 0.000 0.962 342 Q CA -2.508 52.906 55.803 -0.649 0.000 0.887 342 Q CB 0.909 28.705 28.738 -1.569 0.000 1.282 342 Q HN 0.231 nan 8.270 nan 0.000 0.449 343 P HA 0.037 nan 4.420 nan 0.000 0.271 343 P C -0.300 177.034 177.300 0.056 0.000 1.233 343 P CA -0.216 62.875 63.100 -0.015 0.000 0.789 343 P CB 0.566 32.296 31.700 0.051 0.000 0.951 344 V N 1.908 121.847 119.914 0.043 0.000 2.229 344 V HA 0.150 4.270 4.120 0.000 0.000 0.245 344 V C 0.676 176.806 176.094 0.060 0.000 1.243 344 V CA 0.661 62.977 62.300 0.027 0.000 1.176 344 V CB -1.632 30.179 31.823 -0.019 0.000 1.323 344 V HN 0.541 nan 8.190 nan 0.000 0.499 345 E N 0.601 120.861 120.200 0.101 0.000 2.458 345 E HA 0.408 4.758 4.350 0.000 0.000 0.278 345 E C -1.133 175.455 176.600 -0.020 0.000 1.004 345 E CA -1.149 55.282 56.400 0.051 0.000 0.823 345 E CB 1.921 31.646 29.700 0.042 0.000 1.396 345 E HN 0.638 nan 8.360 nan 0.000 0.463 346 H N 2.142 121.138 119.070 -0.122 0.000 2.732 346 H HA 0.125 4.681 4.556 0.000 0.000 0.351 346 H C -1.582 173.521 175.328 -0.374 0.000 1.090 346 H CA -1.141 54.804 56.048 -0.172 0.000 1.431 346 H CB 0.990 30.684 29.762 -0.113 0.000 1.447 346 H HN 0.211 nan 8.280 nan 0.000 0.582 347 P HA -0.016 nan 4.420 nan 0.000 0.261 347 P C 0.886 177.924 177.300 -0.436 0.000 1.268 347 P CA 0.452 62.893 63.100 -1.098 0.000 0.833 347 P CB 0.188 31.360 31.700 -0.880 0.000 1.231 348 F N 0.411 120.202 119.950 -0.265 0.000 2.154 348 F HA -0.173 4.354 4.527 0.000 0.000 0.301 348 F C 2.437 178.117 175.800 -0.201 0.000 1.087 348 F CA 0.538 58.367 58.000 -0.285 0.000 1.274 348 F CB -0.766 38.039 39.000 -0.324 0.000 1.009 348 F HN -0.194 nan 8.300 nan 0.000 0.485 349 I N -0.172 120.417 120.570 0.032 0.000 2.142 349 I HA -0.295 3.875 4.170 0.000 0.000 0.240 349 I C 2.455 178.581 176.117 0.015 0.000 1.078 349 I CA 1.235 62.545 61.300 0.017 0.000 1.343 349 I CB -0.441 37.578 38.000 0.032 0.000 1.046 349 I HN 0.110 nan 8.210 nan 0.000 0.405 350 I N 1.197 121.781 120.570 0.023 0.000 2.226 350 I HA -0.253 3.917 4.170 0.000 0.000 0.245 350 I C 2.296 178.432 176.117 0.032 0.000 1.100 350 I CA 1.615 62.938 61.300 0.038 0.000 1.374 350 I CB -0.258 37.785 38.000 0.071 0.000 1.057 350 I HN 0.089 nan 8.210 nan 0.000 0.413 351 I N 0.381 120.965 120.570 0.023 0.000 2.208 351 I HA -0.262 3.908 4.170 0.000 0.000 0.245 351 I C 2.550 178.695 176.117 0.047 0.000 1.097 351 I CA 1.511 62.847 61.300 0.060 0.000 1.363 351 I CB -1.295 36.769 38.000 0.106 0.000 1.051 351 I HN 0.386 nan 8.210 nan 0.000 0.413 352 G N 0.249 109.054 108.800 0.007 0.000 2.446 352 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 352 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 352 G C 1.550 176.461 174.900 0.018 0.000 1.168 352 G CA 0.614 45.706 45.100 -0.013 0.000 0.771 352 G HN 0.436 nan 8.290 nan 0.000 0.551 353 Q N -0.665 119.151 119.800 0.026 0.000 2.167 353 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 353 Q C 2.709 178.749 176.000 0.067 0.000 0.970 353 Q CA 0.889 56.718 55.803 0.044 0.000 0.855 353 Q CB -0.169 28.589 28.738 0.034 0.000 0.911 353 Q HN 0.328 nan 8.270 nan 0.000 0.438 354 M N 0.281 119.919 119.600 0.063 0.000 2.067 354 M HA -0.106 4.374 4.480 0.000 0.000 0.260 354 M C 2.361 178.715 176.300 0.088 0.000 1.069 354 M CA 1.647 56.990 55.300 0.072 0.000 1.117 354 M CB -1.264 31.377 32.600 0.068 0.000 1.334 354 M HN 0.273 nan 8.290 nan 0.000 0.407 355 A N -0.033 122.839 122.820 0.087 0.000 1.908 355 A HA -0.133 4.187 4.320 0.000 0.000 0.218 355 A C 2.501 180.157 177.584 0.121 0.000 1.181 355 A CA 2.276 54.371 52.037 0.096 0.000 0.627 355 A CB -0.876 18.175 19.000 0.086 0.000 0.818 355 A HN 0.520 nan 8.150 nan 0.000 0.445 356 S N -0.540 115.233 115.700 0.121 0.000 2.356 356 S HA -0.134 4.336 4.470 0.000 0.000 0.223 356 S C 1.863 176.666 174.600 0.340 0.000 1.032 356 S CA 1.435 59.753 58.200 0.196 0.000 1.005 356 S CB -0.445 62.861 63.200 0.177 0.000 0.867 356 S HN 0.460 nan 8.310 nan 0.000 0.449 357 L N 2.331 123.698 121.223 0.240 0.000 2.046 357 L HA -0.097 4.243 4.340 0.000 0.000 0.208 357 L C 2.421 179.417 176.870 0.210 0.000 1.077 357 L CA 1.981 56.961 54.840 0.234 0.000 0.747 357 L CB -0.860 41.278 42.059 0.132 0.000 0.896 357 L HN 0.408 nan 8.230 nan 0.000 0.432 358 S N -1.818 113.971 115.700 0.149 0.000 2.402 358 S HA -0.273 4.197 4.470 0.000 0.000 0.229 358 S C 2.055 176.701 174.600 0.076 0.000 1.021 358 S CA 1.069 59.323 58.200 0.090 0.000 0.974 358 S CB -1.250 61.987 63.200 0.061 0.000 0.800 358 S HN 0.565 nan 8.310 nan 0.000 0.484 359 Y N 2.159 122.442 120.300 -0.028 0.000 2.053 359 Y HA -0.190 4.360 4.550 0.000 0.000 0.277 359 Y C 1.850 177.635 175.900 -0.192 0.000 1.159 359 Y CA 1.622 59.625 58.100 -0.161 0.000 1.125 359 Y CB -0.875 37.413 38.460 -0.287 0.000 0.969 359 Y HN 0.244 nan 8.280 nan 0.000 0.492 360 F N -0.315 119.653 119.950 0.029 0.000 2.234 360 F HA -0.187 4.340 4.527 0.000 0.000 0.299 360 F C 2.431 178.184 175.800 -0.079 0.000 1.087 360 F CA 1.745 59.707 58.000 -0.063 0.000 1.340 360 F CB -0.858 38.193 39.000 0.086 0.000 1.031 360 F HN -0.000 nan 8.300 nan 0.000 0.500 361 T N 0.697 115.320 114.554 0.115 0.000 2.737 361 T HA -0.154 4.196 4.350 0.000 0.000 0.265 361 T C 2.111 176.785 174.700 -0.043 0.000 1.038 361 T CA 1.407 63.532 62.100 0.041 0.000 1.144 361 T CB -0.454 68.433 68.868 0.032 0.000 0.866 361 T HN 0.169 nan 8.240 nan 0.000 0.434 362 I N 0.671 121.174 120.570 -0.112 0.000 2.208 362 I HA -0.160 4.010 4.170 0.000 0.000 0.245 362 I C 2.232 178.274 176.117 -0.125 0.000 1.097 362 I CA 1.362 62.533 61.300 -0.215 0.000 1.363 362 I CB -0.364 37.476 38.000 -0.268 0.000 1.051 362 I HN 0.202 nan 8.210 nan 0.000 0.413 363 L N -0.289 120.881 121.223 -0.089 0.000 2.095 363 L HA -0.113 4.227 4.340 0.000 0.000 0.204 363 L C 2.388 179.279 176.870 0.034 0.000 1.080 363 L CA 0.930 55.782 54.840 0.019 0.000 0.759 363 L CB -0.289 41.658 42.059 -0.186 0.000 0.914 363 L HN 0.221 nan 8.230 nan 0.000 0.439 364 L N -0.914 120.323 121.223 0.024 0.000 2.127 364 L HA -0.061 4.279 4.340 0.000 0.000 0.203 364 L C 2.179 179.072 176.870 0.038 0.000 1.080 364 L CA 1.154 56.025 54.840 0.052 0.000 0.768 364 L CB -0.025 42.087 42.059 0.088 0.000 0.924 364 L HN 0.205 nan 8.230 nan 0.000 0.444 365 I N -1.290 119.292 120.570 0.020 0.000 3.136 365 I HA -0.101 4.069 4.170 0.000 0.000 0.262 365 I C 2.189 178.297 176.117 -0.015 0.000 1.132 365 I CA 0.268 61.571 61.300 0.006 0.000 1.450 365 I CB 0.127 38.128 38.000 0.002 0.000 1.315 365 I HN 0.053 nan 8.210 nan 0.000 0.460 366 L N 0.118 121.304 121.223 -0.061 0.000 2.027 366 L HA -0.179 4.161 4.340 0.000 0.000 0.206 366 L C 2.597 179.404 176.870 -0.104 0.000 1.074 366 L CA 1.772 56.540 54.840 -0.120 0.000 0.745 366 L CB -0.626 41.302 42.059 -0.219 0.000 0.898 366 L HN 0.160 nan 8.230 nan 0.000 0.433 367 F N 0.681 120.586 119.950 -0.075 0.000 2.069 367 F HA -0.182 4.345 4.527 0.000 0.000 0.298 367 F C 0.074 175.815 175.800 -0.099 0.000 1.113 367 F CA 1.662 59.607 58.000 -0.093 0.000 1.214 367 F CB -1.429 37.500 39.000 -0.118 0.000 0.978 367 F HN 0.142 nan 8.300 nan 0.000 0.474 368 P HA -0.130 nan 4.420 nan 0.000 0.216 368 P C 1.457 178.762 177.300 0.009 0.000 1.153 368 P CA 1.847 64.964 63.100 0.028 0.000 0.848 368 P CB -0.314 31.398 31.700 0.020 0.000 0.787 369 T N 0.831 115.391 114.554 0.009 0.000 2.674 369 T HA -0.086 4.264 4.350 0.000 0.000 0.265 369 T C 1.921 176.617 174.700 -0.007 0.000 1.039 369 T CA 1.117 63.215 62.100 -0.005 0.000 1.150 369 T CB -0.605 68.255 68.868 -0.013 0.000 0.864 369 T HN -0.061 nan 8.240 nan 0.000 0.427 370 I N 1.547 122.112 120.570 -0.009 0.000 2.264 370 I HA -0.108 4.062 4.170 0.000 0.000 0.248 370 I C 2.821 178.940 176.117 0.003 0.000 1.111 370 I CA 1.304 62.600 61.300 -0.006 0.000 1.382 370 I CB -1.824 36.165 38.000 -0.019 0.000 1.060 370 I HN 0.318 nan 8.210 nan 0.000 0.418 371 G N 0.162 108.964 108.800 0.003 0.000 2.418 371 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 371 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 371 G C 1.709 176.587 174.900 -0.037 0.000 1.158 371 G CA 1.358 46.434 45.100 -0.040 0.000 0.771 371 G HN 0.307 nan 8.290 nan 0.000 0.545 372 T N 0.996 115.534 114.554 -0.026 0.000 2.708 372 T HA -0.131 4.219 4.350 0.000 0.000 0.266 372 T C 2.262 176.964 174.700 0.004 0.000 1.037 372 T CA 1.250 63.343 62.100 -0.012 0.000 1.146 372 T CB -0.292 68.571 68.868 -0.007 0.000 0.865 372 T HN 0.138 nan 8.240 nan 0.000 0.435 373 L N 1.507 122.731 121.223 0.003 0.000 2.013 373 L HA -0.117 4.223 4.340 0.000 0.000 0.212 373 L C 2.223 179.103 176.870 0.016 0.000 1.073 373 L CA 1.910 56.754 54.840 0.008 0.000 0.753 373 L CB -0.676 41.385 42.059 0.003 0.000 0.890 373 L HN 0.288 nan 8.230 nan 0.000 0.432 374 E N -0.788 119.422 120.200 0.017 0.000 2.153 374 E HA -0.197 4.153 4.350 0.000 0.000 0.194 374 E C 1.866 178.497 176.600 0.052 0.000 0.988 374 E CA 0.934 57.351 56.400 0.029 0.000 0.811 374 E CB -0.131 29.584 29.700 0.025 0.000 0.746 374 E HN 0.543 nan 8.360 nan 0.000 0.466 375 N N 0.905 119.638 118.700 0.056 0.000 2.166 375 N HA -0.132 4.608 4.740 0.000 0.000 0.186 375 N C 1.425 177.006 175.510 0.118 0.000 1.019 375 N CA 1.045 54.162 53.050 0.112 0.000 0.856 375 N CB -0.003 38.530 38.487 0.077 0.000 0.993 375 N HN 0.152 nan 8.380 nan 0.000 0.426 376 K N 0.347 120.786 120.400 0.064 0.000 2.057 376 K HA 0.054 4.374 4.320 0.000 0.000 0.206 376 K C 1.884 178.494 176.600 0.018 0.000 1.050 376 K CA 0.918 57.230 56.287 0.042 0.000 0.935 376 K CB -0.130 32.385 32.500 0.026 0.000 0.715 376 K HN 0.143 nan 8.250 nan 0.000 0.439 377 M N 0.688 120.297 119.600 0.016 0.000 2.629 377 M HA -0.099 4.381 4.480 0.000 0.000 0.257 377 M C 1.250 177.537 176.300 -0.021 0.000 1.071 377 M CA 1.088 56.388 55.300 -0.000 0.000 1.077 377 M CB 0.040 32.645 32.600 0.008 0.000 1.423 377 M HN 0.110 nan 8.290 nan 0.000 0.508 378 L N -0.821 120.388 121.223 -0.024 0.000 2.693 378 L HA 0.175 4.515 4.340 0.000 0.000 0.235 378 L C 0.277 176.988 176.870 -0.266 0.000 1.127 378 L CA -0.278 54.497 54.840 -0.108 0.000 0.914 378 L CB -0.006 42.045 42.059 -0.013 0.000 1.193 378 L HN 0.337 nan 8.230 nan 0.000 0.502 379 N N 0.086 118.700 118.700 -0.143 0.000 2.746 379 N HA -0.260 4.480 4.740 0.000 0.000 0.250 379 N C -0.869 174.541 175.510 -0.167 0.000 1.055 379 N CA 0.707 53.672 53.050 -0.141 0.000 0.699 379 N CB -1.278 37.108 38.487 -0.168 0.000 0.919 379 N HN 0.390 nan 8.380 nan 0.000 0.548 380 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 380 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 380 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 380 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758