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 2v6g_1_A DATA FIRST_RESID 26 DATA SEQUENCE SSVALIVGVT GIIGNSLAEI LPLADTPGGP WKVYGVARRT RPAWHEDNPI DATA SEQUENCE NYVQCDISDP DDSQAKLSPL TDVTHVFYVT WANRSTEQEN CEANSKMFRN DATA SEQUENCE VLDAVIPNCP NLKHISLQTG RKHYMGPFES YGKIESHDPP YTEDLPRLKY DATA SEQUENCE MNFYYDLEDI MLEEVEKKEG LTWSVHRPGN IFGFSPYSMM NLVGTLCVYA DATA SEQUENCE AICKHEGKVL RFTGCKAAWD GYSDCSDADL IAEHHIWAAV DPYAKNEAFN DATA SEQUENCE VSNGDVFKWK HFWKVLAEQF GVECGEYEEG VDLKLQDLMK GKEPVWEEIV DATA SEQUENCE RENGLTPTKL KDVGIWWFGD VILGNECFLD SMNKSKEHGF LGFRNSKNAF DATA SEQUENCE ISWIDKAKAY KIVP 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.507 174.600 -0.154 0.000 1.055 26 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 26 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 27 S N 2.406 117.905 115.700 -0.334 0.000 2.480 27 S HA 0.722 5.190 4.470 -0.005 0.000 0.286 27 S C -0.454 174.033 174.600 -0.188 0.000 1.180 27 S CA -0.655 57.226 58.200 -0.532 0.000 1.075 27 S CB 1.363 63.611 63.200 -1.587 0.000 0.996 27 S HN 0.931 nan 8.310 nan 0.000 0.487 28 V N 2.568 122.581 119.914 0.165 0.000 2.419 28 V HA 0.629 4.746 4.120 -0.005 0.000 0.287 28 V C 0.060 176.511 176.094 0.595 0.000 1.017 28 V CA -0.812 61.706 62.300 0.363 0.000 0.844 28 V CB 1.140 33.126 31.823 0.271 0.000 1.011 28 V HN 0.974 nan 8.190 nan 0.000 0.429 29 A N 5.387 128.616 122.820 0.683 0.000 2.310 29 A HA 0.828 5.145 4.320 -0.005 0.000 0.299 29 A C -0.596 177.288 177.584 0.501 0.000 1.147 29 A CA -0.467 51.956 52.037 0.643 0.000 0.818 29 A CB 1.001 20.294 19.000 0.489 0.000 1.096 29 A HN 0.802 nan 8.150 nan 0.000 0.495 30 L N 3.953 125.450 121.223 0.457 0.000 2.318 30 L HA 0.441 4.779 4.340 -0.005 0.000 0.277 30 L C -1.181 175.894 176.870 0.342 0.000 1.008 30 L CA -0.479 54.573 54.840 0.354 0.000 0.846 30 L CB 0.683 42.886 42.059 0.240 0.000 1.220 30 L HN 0.676 nan 8.230 nan 0.000 0.423 31 I N 5.343 126.071 120.570 0.264 0.000 2.322 31 I HA 0.149 4.316 4.170 -0.005 0.000 0.292 31 I C 0.006 176.188 176.117 0.108 0.000 1.060 31 I CA -0.434 60.974 61.300 0.179 0.000 1.309 31 I CB 1.355 39.390 38.000 0.058 0.000 1.415 31 I HN 0.215 nan 8.210 nan 0.000 0.492 32 V N 5.969 125.944 119.914 0.101 0.000 2.334 32 V HA 0.556 4.673 4.120 -0.005 0.000 0.267 32 V C 0.821 176.865 176.094 -0.083 0.000 1.040 32 V CA -0.323 61.989 62.300 0.019 0.000 0.866 32 V CB 0.483 32.353 31.823 0.079 0.000 1.019 32 V HN 1.090 nan 8.190 nan 0.000 0.468 33 G N 3.306 112.074 108.800 -0.053 0.000 2.580 33 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.204 33 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.204 33 G C 0.222 175.116 174.900 -0.011 0.000 1.107 33 G CA -0.017 45.060 45.100 -0.038 0.000 0.881 33 G HN 0.742 nan 8.290 nan 0.000 0.497 34 V N 0.526 120.443 119.914 0.004 0.000 2.809 34 V HA 0.007 4.124 4.120 -0.005 0.000 0.256 34 V C 2.518 178.621 176.094 0.015 0.000 1.080 34 V CA 3.201 65.512 62.300 0.019 0.000 1.102 34 V CB -0.125 31.729 31.823 0.052 0.000 0.705 34 V HN 1.092 nan 8.190 nan 0.000 0.475 35 T N -2.338 112.222 114.554 0.012 0.000 3.107 35 T HA 0.294 4.641 4.350 -0.005 0.000 0.249 35 T C 0.984 175.652 174.700 -0.054 0.000 1.096 35 T CA 0.391 62.433 62.100 -0.096 0.000 1.012 35 T CB -0.110 68.609 68.868 -0.248 0.000 0.977 35 T HN 0.517 nan 8.240 nan 0.000 0.527 36 G N 0.839 109.638 108.800 -0.003 0.000 2.653 36 G HA2 0.474 4.431 3.960 -0.005 0.000 0.265 36 G HA3 0.474 4.431 3.960 -0.005 0.000 0.265 36 G C 0.729 175.613 174.900 -0.027 0.000 1.237 36 G CA -0.623 44.483 45.100 0.009 0.000 0.946 36 G HN 0.316 nan 8.290 nan 0.000 0.522 37 I N -0.688 119.863 120.570 -0.032 0.000 2.394 37 I HA -0.093 4.074 4.170 -0.005 0.000 0.251 37 I C 1.834 177.920 176.117 -0.052 0.000 1.136 37 I CA 0.764 62.021 61.300 -0.071 0.000 1.425 37 I CB 0.102 38.050 38.000 -0.088 0.000 1.079 37 I HN 0.252 nan 8.210 nan 0.000 0.425 38 I N 0.338 120.893 120.570 -0.024 0.000 2.628 38 I HA 0.034 4.201 4.170 -0.005 0.000 0.255 38 I C 2.663 178.741 176.117 -0.065 0.000 1.119 38 I CA 1.202 62.486 61.300 -0.027 0.000 1.448 38 I CB -2.242 35.757 38.000 -0.001 0.000 1.133 38 I HN 0.211 nan 8.210 nan 0.000 0.438 39 G N 1.714 110.478 108.800 -0.061 0.000 2.503 39 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.221 39 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.221 39 G C 1.571 176.439 174.900 -0.054 0.000 1.131 39 G CA 1.005 46.064 45.100 -0.068 0.000 0.756 39 G HN 0.365 nan 8.290 nan 0.000 0.572 40 N N 0.289 118.974 118.700 -0.025 0.000 2.142 40 N HA -0.088 4.649 4.740 -0.005 0.000 0.186 40 N C 2.427 177.953 175.510 0.027 0.000 1.023 40 N CA 1.393 54.448 53.050 0.009 0.000 0.852 40 N CB -0.109 38.405 38.487 0.044 0.000 0.998 40 N HN 0.235 nan 8.380 nan 0.000 0.424 41 S N 1.228 116.950 115.700 0.037 0.000 2.356 41 S HA -0.014 4.454 4.470 -0.005 0.000 0.223 41 S C 2.143 176.722 174.600 -0.034 0.000 1.032 41 S CA 0.599 58.835 58.200 0.060 0.000 1.005 41 S CB -0.211 63.051 63.200 0.104 0.000 0.867 41 S HN 0.280 nan 8.310 nan 0.000 0.449 42 L N 1.059 122.209 121.223 -0.122 0.000 2.042 42 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 42 L C 2.729 179.472 176.870 -0.211 0.000 1.076 42 L CA 1.251 55.935 54.840 -0.259 0.000 0.749 42 L CB -0.610 41.204 42.059 -0.409 0.000 0.893 42 L HN 0.334 nan 8.230 nan 0.000 0.432 43 A N -0.485 122.264 122.820 -0.119 0.000 1.933 43 A HA -0.203 4.115 4.320 -0.005 0.000 0.218 43 A C 2.165 179.722 177.584 -0.046 0.000 1.175 43 A CA 1.560 53.556 52.037 -0.069 0.000 0.628 43 A CB -0.332 18.656 19.000 -0.020 0.000 0.814 43 A HN 0.463 nan 8.150 nan 0.000 0.444 44 E N -0.688 119.496 120.200 -0.026 0.000 2.112 44 E HA -0.033 4.314 4.350 -0.005 0.000 0.190 44 E C 1.811 178.398 176.600 -0.021 0.000 0.979 44 E CA 0.968 57.367 56.400 -0.002 0.000 0.814 44 E CB -0.123 29.595 29.700 0.031 0.000 0.762 44 E HN 0.704 nan 8.360 nan 0.000 0.460 45 I N 0.693 121.230 120.570 -0.054 0.000 2.429 45 I HA -0.166 4.001 4.170 -0.005 0.000 0.247 45 I C 2.315 178.366 176.117 -0.110 0.000 1.099 45 I CA 0.355 61.617 61.300 -0.062 0.000 1.422 45 I CB -0.052 37.912 38.000 -0.060 0.000 1.112 45 I HN 0.046 nan 8.210 nan 0.000 0.430 46 L N 1.203 122.292 121.223 -0.224 0.000 2.021 46 L HA -0.193 4.144 4.340 -0.005 0.000 0.215 46 L C -0.533 176.286 176.870 -0.086 0.000 1.074 46 L CA 1.914 56.537 54.840 -0.361 0.000 0.760 46 L CB -1.727 40.017 42.059 -0.525 0.000 0.889 46 L HN 0.236 nan 8.230 nan 0.000 0.433 47 P HA -0.004 nan 4.420 nan 0.000 0.245 47 P C 0.252 177.598 177.300 0.078 0.000 1.212 47 P CA 0.536 63.680 63.100 0.074 0.000 0.774 47 P CB 0.064 31.787 31.700 0.039 0.000 0.999 48 L N -0.664 120.593 121.223 0.057 0.000 2.483 48 L HA 0.104 4.441 4.340 -0.005 0.000 0.275 48 L C 1.887 178.805 176.870 0.080 0.000 1.220 48 L CA -0.287 54.585 54.840 0.055 0.000 0.833 48 L CB 0.146 42.227 42.059 0.036 0.000 1.102 48 L HN -0.039 nan 8.230 nan 0.000 0.490 49 A N 1.170 124.026 122.820 0.060 0.000 1.930 49 A HA -0.135 4.182 4.320 -0.005 0.000 0.217 49 A C 1.344 178.967 177.584 0.065 0.000 1.175 49 A CA 1.424 53.496 52.037 0.058 0.000 0.627 49 A CB -0.272 18.751 19.000 0.038 0.000 0.815 49 A HN 0.841 nan 8.150 nan 0.000 0.443 50 D N -0.246 120.191 120.400 0.061 0.000 2.342 50 D HA 0.112 4.749 4.640 -0.005 0.000 0.221 50 D C -0.162 176.191 176.300 0.088 0.000 1.101 50 D CA 0.253 54.290 54.000 0.062 0.000 0.837 50 D CB -0.126 40.699 40.800 0.042 0.000 0.938 50 D HN 0.178 nan 8.370 nan 0.000 0.508 51 T N 3.045 117.671 114.554 0.121 0.000 2.853 51 T HA 0.160 4.507 4.350 -0.005 0.000 0.298 51 T C -2.300 172.541 174.700 0.235 0.000 0.978 51 T CA -1.020 61.179 62.100 0.164 0.000 1.152 51 T CB 0.967 69.933 68.868 0.164 0.000 0.914 51 T HN -0.050 nan 8.240 nan 0.000 0.539 52 P HA 0.180 nan 4.420 nan 0.000 0.264 52 P C 1.078 178.593 177.300 0.358 0.000 1.183 52 P CA 0.799 64.035 63.100 0.227 0.000 0.763 52 P CB 0.242 32.072 31.700 0.215 0.000 0.807 53 G N 1.426 110.330 108.800 0.174 0.000 2.199 53 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.254 53 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.254 53 G C 0.644 175.287 174.900 -0.429 0.000 0.982 53 G CA -0.119 44.964 45.100 -0.028 0.000 0.632 53 G HN 0.901 nan 8.290 nan 0.000 0.529 54 G N 0.441 109.162 108.800 -0.132 0.000 2.621 54 G HA2 0.612 4.569 3.960 -0.005 0.000 0.271 54 G HA3 0.612 4.569 3.960 -0.005 0.000 0.271 54 G C -1.308 173.492 174.900 -0.165 0.000 1.236 54 G CA -0.140 44.857 45.100 -0.171 0.000 0.958 54 G HN 0.364 nan 8.290 nan 0.000 0.512 55 P HA 0.149 nan 4.420 nan 0.000 0.276 55 P C -1.231 176.017 177.300 -0.086 0.000 1.230 55 P CA -0.251 62.832 63.100 -0.027 0.000 0.776 55 P CB 0.755 32.454 31.700 -0.002 0.000 0.888 56 W N 2.432 123.733 121.300 0.002 0.000 2.417 56 W HA 0.394 5.051 4.660 -0.004 0.000 0.317 56 W C 0.917 177.429 176.519 -0.012 0.000 1.121 56 W CA -0.351 56.997 57.345 0.005 0.000 1.208 56 W CB 1.270 30.734 29.460 0.007 0.000 1.253 56 W HN 0.274 nan 8.180 nan 0.000 0.533 57 K N 2.417 122.949 120.400 0.220 0.000 2.172 57 K HA 0.594 4.911 4.320 -0.005 0.000 0.276 57 K C -1.248 175.421 176.600 0.115 0.000 1.013 57 K CA -0.417 55.919 56.287 0.080 0.000 0.913 57 K CB 0.905 33.393 32.500 -0.020 0.000 1.055 57 K HN 0.353 nan 8.250 nan 0.000 0.461 58 V N 4.958 124.856 119.914 -0.027 0.000 2.531 58 V HA 0.335 4.452 4.120 -0.005 0.000 0.301 58 V C -1.289 174.736 176.094 -0.116 0.000 1.034 58 V CA -0.873 61.432 62.300 0.009 0.000 0.865 58 V CB 1.152 32.992 31.823 0.030 0.000 0.995 58 V HN 0.683 nan 8.190 nan 0.000 0.424 59 Y N 1.692 122.067 120.300 0.124 0.000 2.387 59 Y HA 0.757 5.304 4.550 -0.005 0.000 0.336 59 Y C 0.779 176.713 175.900 0.055 0.000 1.067 59 Y CA -0.568 57.581 58.100 0.082 0.000 1.114 59 Y CB 2.306 40.812 38.460 0.077 0.000 1.208 59 Y HN 0.723 nan 8.280 nan 0.000 0.458 60 G N 1.765 110.665 108.800 0.166 0.000 2.609 60 G HA2 0.564 4.521 3.960 -0.005 0.000 0.308 60 G HA3 0.564 4.521 3.960 -0.005 0.000 0.308 60 G C -1.790 173.018 174.900 -0.153 0.000 1.369 60 G CA -0.590 44.538 45.100 0.047 0.000 0.958 60 G HN 0.453 nan 8.290 nan 0.000 0.499 61 V N 1.142 120.982 119.914 -0.123 0.000 2.459 61 V HA 0.895 5.012 4.120 -0.005 0.000 0.295 61 V C 0.374 176.373 176.094 -0.159 0.000 1.029 61 V CA -0.186 61.995 62.300 -0.198 0.000 0.874 61 V CB 0.984 32.761 31.823 -0.077 0.000 0.985 61 V HN 1.263 nan 8.190 nan 0.000 0.438 62 A N 4.257 126.957 122.820 -0.200 0.000 2.601 62 A HA 0.696 5.013 4.320 -0.005 0.000 0.291 62 A C 0.239 177.832 177.584 0.015 0.000 1.075 62 A CA -0.670 51.355 52.037 -0.020 0.000 0.671 62 A CB 1.383 20.454 19.000 0.119 0.000 1.277 62 A HN 0.674 nan 8.150 nan 0.000 0.417 63 R N -0.091 120.451 120.500 0.070 0.000 2.057 63 R HA 0.092 4.429 4.340 -0.005 0.000 0.224 63 R C 0.680 177.066 176.300 0.143 0.000 1.136 63 R CA 0.671 56.818 56.100 0.077 0.000 0.968 63 R CB -0.097 30.229 30.300 0.044 0.000 0.863 63 R HN 0.678 nan 8.270 nan 0.000 0.433 64 R N 1.190 121.804 120.500 0.190 0.000 2.738 64 R HA 0.026 4.363 4.340 -0.005 0.000 0.268 64 R C 0.152 176.621 176.300 0.282 0.000 1.062 64 R CA 0.221 56.450 56.100 0.214 0.000 1.158 64 R CB 0.474 30.920 30.300 0.244 0.000 1.046 64 R HN 0.184 nan 8.270 nan 0.000 0.493 65 T N -0.118 114.552 114.554 0.194 0.000 2.926 65 T HA 0.113 4.460 4.350 -0.005 0.000 0.307 65 T C 0.111 174.806 174.700 -0.009 0.000 1.059 65 T CA -0.855 61.310 62.100 0.108 0.000 1.122 65 T CB 0.485 69.390 68.868 0.061 0.000 0.972 65 T HN 0.588 nan 8.240 nan 0.000 0.545 66 R N 2.727 122.997 120.500 -0.384 0.000 2.537 66 R HA 0.410 4.748 4.340 -0.005 0.000 0.280 66 R C -2.132 174.042 176.300 -0.210 0.000 1.058 66 R CA -1.325 54.464 56.100 -0.520 0.000 1.057 66 R CB -0.755 28.963 30.300 -0.970 0.000 0.973 66 R HN 0.491 nan 8.270 nan 0.000 0.438 67 P HA 0.053 nan 4.420 nan 0.000 0.274 67 P C -0.389 176.908 177.300 -0.005 0.000 1.231 67 P CA -0.464 62.633 63.100 -0.006 0.000 0.790 67 P CB 1.203 32.903 31.700 0.001 0.000 0.951 68 A N 0.228 123.075 122.820 0.045 0.000 2.265 68 A HA 0.269 4.586 4.320 -0.005 0.000 0.213 68 A C 0.999 178.623 177.584 0.067 0.000 1.255 68 A CA -0.304 51.755 52.037 0.037 0.000 0.862 68 A CB -1.542 17.484 19.000 0.043 0.000 0.852 68 A HN 0.689 nan 8.150 nan 0.000 0.484 69 W N -0.916 120.446 121.300 0.103 0.000 2.218 69 W HA 0.488 5.146 4.660 -0.005 0.000 0.326 69 W C 0.183 176.788 176.519 0.142 0.000 1.276 69 W CA -0.373 57.070 57.345 0.163 0.000 1.210 69 W CB -0.538 29.109 29.460 0.312 0.000 1.143 69 W HN 0.617 nan 8.180 nan 0.000 0.563 70 H N 1.756 120.857 119.070 0.053 0.000 3.001 70 H HA 0.274 4.827 4.556 -0.005 0.000 0.334 70 H C 0.016 175.378 175.328 0.055 0.000 1.034 70 H CA 1.442 57.510 56.048 0.032 0.000 1.420 70 H CB 0.666 30.427 29.762 -0.001 0.000 1.405 70 H HN 0.651 nan 8.280 nan 0.000 0.593 71 E N 4.257 124.193 120.200 -0.440 0.000 2.165 71 E HA 0.053 4.400 4.350 -0.005 0.000 0.266 71 E C 0.031 176.405 176.600 -0.378 0.000 0.889 71 E CA -0.768 55.483 56.400 -0.248 0.000 0.756 71 E CB 1.454 31.064 29.700 -0.149 0.000 1.131 71 E HN 0.738 nan 8.360 nan 0.000 0.411 72 D N 1.594 121.969 120.400 -0.042 0.000 2.149 72 D HA -0.107 4.530 4.640 -0.005 0.000 0.198 72 D C -0.031 176.263 176.300 -0.010 0.000 0.990 72 D CA 1.329 55.362 54.000 0.054 0.000 0.839 72 D CB 0.174 41.032 40.800 0.097 0.000 0.948 72 D HN 0.311 nan 8.370 nan 0.000 0.460 73 N N 1.103 119.787 118.700 -0.025 0.000 2.762 73 N HA 0.217 4.954 4.740 -0.005 0.000 0.252 73 N C -2.699 172.793 175.510 -0.029 0.000 1.269 73 N CA -0.943 52.096 53.050 -0.018 0.000 0.799 73 N CB 1.952 40.443 38.487 0.006 0.000 1.173 73 N HN -0.057 nan 8.380 nan 0.000 0.516 74 P HA 0.046 nan 4.420 nan 0.000 0.265 74 P C 0.343 177.639 177.300 -0.006 0.000 1.187 74 P CA 0.150 63.228 63.100 -0.038 0.000 0.766 74 P CB 0.663 32.336 31.700 -0.044 0.000 0.820 75 I N -0.887 119.693 120.570 0.018 0.000 2.924 75 I HA 0.465 4.632 4.170 -0.005 0.000 0.316 75 I C -0.330 175.827 176.117 0.067 0.000 1.014 75 I CA -1.221 60.099 61.300 0.033 0.000 1.106 75 I CB 1.395 39.428 38.000 0.055 0.000 1.311 75 I HN 0.051 nan 8.210 nan 0.000 0.502 76 N N 2.495 121.224 118.700 0.048 0.000 2.415 76 N HA 0.203 4.940 4.740 -0.005 0.000 0.250 76 N C -1.282 174.361 175.510 0.221 0.000 1.127 76 N CA -0.266 52.852 53.050 0.114 0.000 0.945 76 N CB 0.200 38.712 38.487 0.041 0.000 1.196 76 N HN 0.532 nan 8.380 nan 0.000 0.499 77 Y N 2.445 122.800 120.300 0.092 0.000 2.316 77 Y HA 0.391 4.938 4.550 -0.004 0.000 0.331 77 Y C -0.518 175.442 175.900 0.100 0.000 1.083 77 Y CA -0.512 57.639 58.100 0.086 0.000 1.206 77 Y CB 0.697 39.185 38.460 0.048 0.000 1.195 77 Y HN 0.160 nan 8.280 nan 0.000 0.497 78 V N 7.192 126.853 119.914 -0.423 0.000 2.409 78 V HA 0.199 4.316 4.120 -0.005 0.000 0.290 78 V C -0.577 175.272 176.094 -0.409 0.000 1.017 78 V CA -0.905 61.246 62.300 -0.250 0.000 0.841 78 V CB 1.424 33.175 31.823 -0.120 0.000 1.003 78 V HN 0.719 nan 8.190 nan 0.000 0.426 79 Q N 3.160 122.858 119.800 -0.170 0.000 2.307 79 Q HA 0.509 4.846 4.340 -0.005 0.000 0.259 79 Q C -0.740 175.233 176.000 -0.045 0.000 0.998 79 Q CA 0.031 55.794 55.803 -0.066 0.000 0.923 79 Q CB 1.095 29.898 28.738 0.109 0.000 1.196 79 Q HN 0.863 nan 8.270 nan 0.000 0.416 80 C N 3.761 123.031 119.300 -0.051 0.000 3.006 80 C HA 0.303 4.761 4.460 -0.005 0.000 0.359 80 C C -1.496 173.487 174.990 -0.012 0.000 1.103 80 C CA -0.839 58.162 59.018 -0.028 0.000 1.286 80 C CB 1.847 29.563 27.740 -0.040 0.000 1.694 80 C HN 0.868 nan 8.230 nan 0.000 0.511 81 D N 3.803 124.203 120.400 -0.001 0.000 2.347 81 D HA 0.267 4.904 4.640 -0.005 0.000 0.235 81 D C 1.255 177.561 176.300 0.011 0.000 1.149 81 D CA -0.372 53.630 54.000 0.003 0.000 0.850 81 D CB 0.827 41.628 40.800 0.000 0.000 1.061 81 D HN 0.664 nan 8.370 nan 0.000 0.487 82 I N 1.315 121.901 120.570 0.026 0.000 3.111 82 I HA -0.081 4.087 4.170 -0.005 0.000 0.272 82 I C 1.475 177.624 176.117 0.053 0.000 1.268 82 I CA 0.407 61.739 61.300 0.053 0.000 1.467 82 I CB -0.133 37.932 38.000 0.109 0.000 1.087 82 I HN 0.167 nan 8.210 nan 0.000 0.467 83 S N -0.184 115.535 115.700 0.032 0.000 2.522 83 S HA -0.071 4.396 4.470 -0.005 0.000 0.227 83 S C 0.729 175.334 174.600 0.009 0.000 0.986 83 S CA 0.170 58.383 58.200 0.021 0.000 0.929 83 S CB -0.535 62.664 63.200 -0.001 0.000 0.769 83 S HN 0.580 nan 8.310 nan 0.000 0.529 84 D N 2.622 123.026 120.400 0.006 0.000 2.329 84 D HA 0.346 4.983 4.640 -0.005 0.000 0.232 84 D C -1.473 174.827 176.300 0.000 0.000 1.088 84 D CA -2.585 51.415 54.000 -0.000 0.000 0.835 84 D CB 1.872 42.671 40.800 -0.002 0.000 1.078 84 D HN 0.009 nan 8.370 nan 0.000 0.495 85 P HA -0.108 nan 4.420 nan 0.000 0.217 85 P C 0.471 177.766 177.300 -0.009 0.000 1.150 85 P CA 0.854 63.950 63.100 -0.007 0.000 0.832 85 P CB 0.600 32.294 31.700 -0.010 0.000 0.787 86 D N -0.212 120.183 120.400 -0.008 0.000 2.097 86 D HA -0.159 4.478 4.640 -0.005 0.000 0.195 86 D C 1.859 178.154 176.300 -0.008 0.000 0.989 86 D CA 1.259 55.254 54.000 -0.008 0.000 0.827 86 D CB -0.909 39.887 40.800 -0.007 0.000 0.966 86 D HN 0.109 nan 8.370 nan 0.000 0.456 87 D N -0.290 120.106 120.400 -0.006 0.000 2.097 87 D HA -0.107 4.530 4.640 -0.005 0.000 0.197 87 D C 2.011 178.305 176.300 -0.010 0.000 0.984 87 D CA 1.609 55.605 54.000 -0.006 0.000 0.826 87 D CB -0.149 40.649 40.800 -0.003 0.000 0.973 87 D HN 0.148 nan 8.370 nan 0.000 0.460 88 S N -0.324 115.372 115.700 -0.007 0.000 2.370 88 S HA -0.261 4.206 4.470 -0.005 0.000 0.226 88 S C 2.016 176.604 174.600 -0.020 0.000 1.033 88 S CA 1.336 59.531 58.200 -0.009 0.000 1.011 88 S CB -0.592 62.610 63.200 0.003 0.000 0.852 88 S HN 0.180 nan 8.310 nan 0.000 0.457 89 Q N 2.173 121.961 119.800 -0.019 0.000 2.050 89 Q HA 0.099 4.436 4.340 -0.005 0.000 0.202 89 Q C 2.262 178.248 176.000 -0.024 0.000 0.980 89 Q CA 1.917 57.706 55.803 -0.023 0.000 0.840 89 Q CB -1.053 27.673 28.738 -0.020 0.000 0.898 89 Q HN 0.632 nan 8.270 nan 0.000 0.424 90 A N 0.320 123.129 122.820 -0.019 0.000 1.908 90 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 90 A C 1.912 179.481 177.584 -0.025 0.000 1.181 90 A CA 1.784 53.810 52.037 -0.018 0.000 0.627 90 A CB -0.361 18.632 19.000 -0.011 0.000 0.818 90 A HN 0.223 nan 8.150 nan 0.000 0.445 91 K N -0.761 119.621 120.400 -0.031 0.000 2.202 91 K HA 0.249 4.566 4.320 -0.005 0.000 0.201 91 K C 1.730 178.286 176.600 -0.074 0.000 1.051 91 K CA 0.684 56.944 56.287 -0.044 0.000 0.977 91 K CB -0.197 32.279 32.500 -0.040 0.000 0.792 91 K HN 0.530 nan 8.250 nan 0.000 0.469 92 L N 0.262 121.443 121.223 -0.070 0.000 2.408 92 L HA 0.091 4.428 4.340 -0.005 0.000 0.215 92 L C 2.151 178.966 176.870 -0.091 0.000 1.081 92 L CA 0.192 54.976 54.840 -0.094 0.000 0.840 92 L CB -0.202 41.819 42.059 -0.062 0.000 1.002 92 L HN -0.044 nan 8.230 nan 0.000 0.468 93 S N 0.952 116.614 115.700 -0.063 0.000 2.370 93 S HA -0.091 4.377 4.470 -0.005 0.000 0.226 93 S C -0.521 174.045 174.600 -0.056 0.000 1.033 93 S CA 1.543 59.712 58.200 -0.052 0.000 1.011 93 S CB -0.992 62.186 63.200 -0.036 0.000 0.852 93 S HN 0.296 nan 8.310 nan 0.000 0.457 94 P HA 0.016 nan 4.420 nan 0.000 0.225 94 P C -0.060 177.195 177.300 -0.076 0.000 1.148 94 P CA 0.623 63.692 63.100 -0.051 0.000 0.779 94 P CB -0.072 31.604 31.700 -0.040 0.000 0.780 95 L N 0.621 121.752 121.223 -0.152 0.000 2.533 95 L HA 0.095 4.432 4.340 -0.005 0.000 0.239 95 L C 1.523 178.332 176.870 -0.102 0.000 1.376 95 L CA 0.808 55.493 54.840 -0.258 0.000 1.240 95 L CB -1.604 40.118 42.059 -0.561 0.000 1.487 95 L HN 0.030 nan 8.230 nan 0.000 0.419 96 T N -4.352 110.189 114.554 -0.021 0.000 3.148 96 T HA -0.056 4.291 4.350 -0.005 0.000 0.253 96 T C 1.018 175.749 174.700 0.052 0.000 1.134 96 T CA 0.550 62.656 62.100 0.011 0.000 1.051 96 T CB -0.190 68.685 68.868 0.013 0.000 0.959 96 T HN 0.471 nan 8.240 nan 0.000 0.525 97 D N 0.887 121.350 120.400 0.105 0.000 2.349 97 D HA 0.082 4.719 4.640 -0.005 0.000 0.214 97 D C 0.322 176.729 176.300 0.178 0.000 1.063 97 D CA -0.354 53.729 54.000 0.139 0.000 0.847 97 D CB -0.500 40.395 40.800 0.158 0.000 0.933 97 D HN 0.291 nan 8.370 nan 0.000 0.513 98 V N 2.000 122.022 119.914 0.180 0.000 2.529 98 V HA 0.080 4.197 4.120 -0.005 0.000 0.292 98 V C 1.868 178.060 176.094 0.163 0.000 1.028 98 V CA 0.993 63.425 62.300 0.219 0.000 1.074 98 V CB 0.979 32.903 31.823 0.168 0.000 0.958 98 V HN 0.411 nan 8.190 nan 0.000 0.481 99 T N 1.116 115.809 114.554 0.231 0.000 3.042 99 T HA 0.159 4.507 4.350 -0.005 0.000 0.245 99 T C 0.425 175.141 174.700 0.026 0.000 1.029 99 T CA 0.208 62.404 62.100 0.160 0.000 1.120 99 T CB 0.089 69.120 68.868 0.271 0.000 0.917 99 T HN 0.646 nan 8.240 nan 0.000 0.467 100 H N 0.085 119.281 119.070 0.209 0.000 2.589 100 H HA 0.711 5.264 4.556 -0.005 0.000 0.351 100 H C -1.295 173.990 175.328 -0.071 0.000 1.074 100 H CA -0.697 55.400 56.048 0.082 0.000 1.203 100 H CB 2.052 31.923 29.762 0.181 0.000 1.558 100 H HN 0.045 nan 8.280 nan 0.000 0.522 101 V N 4.344 124.198 119.914 -0.100 0.000 2.398 101 V HA 0.282 4.400 4.120 -0.005 0.000 0.286 101 V C -0.736 175.228 176.094 -0.216 0.000 1.026 101 V CA -0.593 61.681 62.300 -0.043 0.000 0.868 101 V CB 0.488 32.353 31.823 0.070 0.000 0.982 101 V HN 0.585 nan 8.190 nan 0.000 0.443 102 F N 4.682 124.769 119.950 0.228 0.000 2.325 102 F HA 0.395 4.920 4.527 -0.004 0.000 0.369 102 F C -0.335 175.567 175.800 0.169 0.000 1.095 102 F CA -0.667 57.425 58.000 0.153 0.000 1.082 102 F CB 0.847 39.812 39.000 -0.057 0.000 1.289 102 F HN 0.468 nan 8.300 nan 0.000 0.462 103 Y N 4.230 124.687 120.300 0.262 0.000 2.518 103 Y HA 0.483 5.031 4.550 -0.004 0.000 0.344 103 Y C 0.105 176.118 175.900 0.187 0.000 0.982 103 Y CA -0.893 57.346 58.100 0.231 0.000 1.234 103 Y CB 0.882 39.508 38.460 0.277 0.000 1.114 103 Y HN 0.363 nan 8.280 nan 0.000 0.515 104 V N 2.633 122.457 119.914 -0.149 0.000 2.647 104 V HA 0.471 4.588 4.120 -0.005 0.000 0.305 104 V C -0.302 175.740 176.094 -0.087 0.000 1.162 104 V CA 0.014 62.281 62.300 -0.055 0.000 1.248 104 V CB 0.168 31.963 31.823 -0.047 0.000 1.508 104 V HN 0.693 nan 8.190 nan 0.000 0.647 105 T N 1.268 115.704 114.554 -0.196 0.000 2.816 105 T HA 0.831 5.179 4.350 -0.005 0.000 0.299 105 T C -2.158 172.684 174.700 0.238 0.000 1.230 105 T CA -0.156 61.925 62.100 -0.032 0.000 1.007 105 T CB 2.440 71.188 68.868 -0.199 0.000 1.289 105 T HN 1.114 nan 8.240 nan 0.000 0.508 106 W N 0.578 121.874 121.300 -0.006 0.000 2.982 106 W HA 0.750 5.407 4.660 -0.005 0.000 0.344 106 W C -2.294 174.194 176.519 -0.051 0.000 1.215 106 W CA -1.273 56.091 57.345 0.032 0.000 1.182 106 W CB 0.724 30.278 29.460 0.157 0.000 1.437 106 W HN 0.930 nan 8.180 nan 0.000 0.570 107 A N 2.519 125.135 122.820 -0.340 0.000 2.303 107 A HA 0.498 4.815 4.320 -0.005 0.000 0.320 107 A C -0.939 176.134 177.584 -0.852 0.000 1.192 107 A CA -0.668 51.029 52.037 -0.566 0.000 0.821 107 A CB 0.962 19.780 19.000 -0.302 0.000 1.188 107 A HN 0.494 nan 8.150 nan 0.000 0.492 108 N N 2.239 120.315 118.700 -1.041 0.000 2.457 108 N HA 0.376 5.113 4.740 -0.005 0.000 0.250 108 N C -0.546 174.713 175.510 -0.418 0.000 0.982 108 N CA -0.215 52.270 53.050 -0.942 0.000 0.941 108 N CB 0.401 38.301 38.487 -0.979 0.000 1.120 108 N HN 0.593 nan 8.380 nan 0.000 0.505 109 R N 1.054 121.408 120.500 -0.243 0.000 2.888 109 R HA 0.307 4.644 4.340 -0.005 0.000 0.266 109 R C 0.935 177.168 176.300 -0.112 0.000 1.020 109 R CA -0.578 55.421 56.100 -0.170 0.000 0.963 109 R CB 0.875 31.087 30.300 -0.145 0.000 1.197 109 R HN 0.668 nan 8.270 nan 0.000 0.481 110 S N -1.121 114.514 115.700 -0.108 0.000 2.515 110 S HA -0.054 4.413 4.470 -0.005 0.000 0.231 110 S C 0.741 175.310 174.600 -0.052 0.000 0.987 110 S CA 0.698 58.840 58.200 -0.096 0.000 0.936 110 S CB -0.225 62.920 63.200 -0.092 0.000 0.766 110 S HN 0.725 nan 8.310 nan 0.000 0.528 111 T N -2.085 112.448 114.554 -0.034 0.000 2.900 111 T HA 0.567 4.914 4.350 -0.005 0.000 0.303 111 T C 0.086 174.790 174.700 0.008 0.000 1.142 111 T CA -0.641 61.455 62.100 -0.007 0.000 1.007 111 T CB 1.871 70.730 68.868 -0.016 0.000 1.156 111 T HN -0.069 nan 8.240 nan 0.000 0.490 112 E N 0.187 120.406 120.200 0.031 0.000 2.208 112 E HA -0.092 4.255 4.350 -0.005 0.000 0.193 112 E C 1.982 178.586 176.600 0.006 0.000 0.988 112 E CA 1.037 57.462 56.400 0.042 0.000 0.828 112 E CB -0.090 29.645 29.700 0.058 0.000 0.763 112 E HN 0.595 nan 8.360 nan 0.000 0.478 113 Q N 0.637 120.423 119.800 -0.023 0.000 2.050 113 Q HA -0.216 4.121 4.340 -0.005 0.000 0.202 113 Q C 1.970 177.954 176.000 -0.027 0.000 0.980 113 Q CA 1.862 57.644 55.803 -0.035 0.000 0.840 113 Q CB -0.195 28.516 28.738 -0.045 0.000 0.898 113 Q HN 0.459 nan 8.270 nan 0.000 0.424 114 E N -0.037 120.143 120.200 -0.034 0.000 2.085 114 E HA -0.183 4.165 4.350 -0.005 0.000 0.194 114 E C 1.770 178.329 176.600 -0.068 0.000 0.994 114 E CA 1.304 57.674 56.400 -0.050 0.000 0.801 114 E CB -0.013 29.651 29.700 -0.059 0.000 0.743 114 E HN 0.463 nan 8.360 nan 0.000 0.453 115 N N -0.558 118.103 118.700 -0.065 0.000 2.069 115 N HA -0.200 4.537 4.740 -0.005 0.000 0.191 115 N C 1.940 177.382 175.510 -0.115 0.000 1.031 115 N CA 1.434 54.398 53.050 -0.143 0.000 0.852 115 N CB -0.159 38.293 38.487 -0.058 0.000 1.018 115 N HN 0.247 nan 8.380 nan 0.000 0.423 116 C N 0.762 120.079 119.300 0.028 0.000 2.413 116 C HA -0.102 4.356 4.460 -0.005 0.000 0.276 116 C C 2.580 177.590 174.990 0.034 0.000 1.236 116 C CA 0.552 59.619 59.018 0.082 0.000 1.735 116 C CB -1.070 26.707 27.740 0.061 0.000 2.031 116 C HN 0.516 nan 8.230 nan 0.000 0.474 117 E N 0.797 120.996 120.200 -0.003 0.000 2.012 117 E HA -0.209 4.138 4.350 -0.005 0.000 0.197 117 E C 2.255 178.847 176.600 -0.013 0.000 1.007 117 E CA 1.750 58.144 56.400 -0.009 0.000 0.816 117 E CB -0.258 29.427 29.700 -0.025 0.000 0.762 117 E HN 0.568 nan 8.360 nan 0.000 0.451 118 A N 0.708 123.499 122.820 -0.048 0.000 1.898 118 A HA -0.150 4.167 4.320 -0.005 0.000 0.216 118 A C 1.930 179.496 177.584 -0.030 0.000 1.181 118 A CA 1.433 53.437 52.037 -0.055 0.000 0.620 118 A CB -0.529 18.409 19.000 -0.104 0.000 0.819 118 A HN 0.259 nan 8.150 nan 0.000 0.442 119 N N 0.147 118.811 118.700 -0.060 0.000 2.244 119 N HA -0.084 4.653 4.740 -0.005 0.000 0.183 119 N C 1.859 177.460 175.510 0.152 0.000 1.016 119 N CA 1.403 54.465 53.050 0.020 0.000 0.866 119 N CB -0.133 38.274 38.487 -0.133 0.000 0.980 119 N HN 0.418 nan 8.380 nan 0.000 0.430 120 S N 1.045 116.820 115.700 0.126 0.000 2.368 120 S HA -0.110 4.357 4.470 -0.005 0.000 0.224 120 S C 2.463 177.138 174.600 0.126 0.000 1.029 120 S CA 1.697 59.988 58.200 0.151 0.000 0.988 120 S CB -0.209 63.054 63.200 0.106 0.000 0.838 120 S HN 0.576 nan 8.310 nan 0.000 0.462 121 K N 1.584 122.033 120.400 0.080 0.000 2.002 121 K HA 0.015 4.333 4.320 -0.005 0.000 0.209 121 K C 1.980 178.630 176.600 0.083 0.000 1.048 121 K CA 1.827 58.148 56.287 0.056 0.000 0.930 121 K CB -1.172 31.345 32.500 0.029 0.000 0.714 121 K HN 0.410 nan 8.250 nan 0.000 0.438 122 M N -1.172 118.504 119.600 0.126 0.000 2.073 122 M HA -0.030 4.447 4.480 -0.005 0.000 0.258 122 M C 2.325 178.779 176.300 0.257 0.000 1.070 122 M CA 2.304 57.717 55.300 0.189 0.000 1.103 122 M CB -0.364 32.381 32.600 0.241 0.000 1.321 122 M HN 0.485 nan 8.290 nan 0.000 0.405 123 F N 0.275 120.258 119.950 0.054 0.000 2.146 123 F HA -0.200 4.324 4.527 -0.005 0.000 0.298 123 F C 2.660 178.391 175.800 -0.115 0.000 1.096 123 F CA 1.338 59.234 58.000 -0.173 0.000 1.275 123 F CB -0.071 38.734 39.000 -0.324 0.000 1.008 123 F HN -0.044 nan 8.300 nan 0.000 0.480 124 R N 0.366 120.812 120.500 -0.090 0.000 2.081 124 R HA -0.180 4.157 4.340 -0.005 0.000 0.235 124 R C 1.901 178.122 176.300 -0.131 0.000 1.131 124 R CA 1.685 57.684 56.100 -0.169 0.000 0.960 124 R CB -0.347 29.916 30.300 -0.063 0.000 0.856 124 R HN 0.291 nan 8.270 nan 0.000 0.436 125 N N -0.021 118.651 118.700 -0.047 0.000 2.104 125 N HA -0.155 4.582 4.740 -0.005 0.000 0.190 125 N C 1.749 177.236 175.510 -0.038 0.000 1.024 125 N CA 1.219 54.254 53.050 -0.026 0.000 0.853 125 N CB -0.436 38.062 38.487 0.018 0.000 1.008 125 N HN 0.019 nan 8.380 nan 0.000 0.424 126 V N 1.437 121.336 119.914 -0.024 0.000 2.261 126 V HA -0.173 3.944 4.120 -0.005 0.000 0.246 126 V C 2.355 178.378 176.094 -0.118 0.000 1.047 126 V CA 1.299 63.590 62.300 -0.016 0.000 1.015 126 V CB -0.556 31.335 31.823 0.114 0.000 0.642 126 V HN 0.251 nan 8.190 nan 0.000 0.446 127 L N -0.221 120.842 121.223 -0.267 0.000 2.046 127 L HA -0.182 4.156 4.340 -0.005 0.000 0.208 127 L C 2.358 179.127 176.870 -0.168 0.000 1.077 127 L CA 1.533 56.207 54.840 -0.276 0.000 0.747 127 L CB -0.825 40.964 42.059 -0.450 0.000 0.896 127 L HN 0.352 nan 8.230 nan 0.000 0.432 128 D N 0.311 120.625 120.400 -0.144 0.000 2.178 128 D HA -0.146 4.491 4.640 -0.005 0.000 0.201 128 D C 2.172 178.429 176.300 -0.071 0.000 0.980 128 D CA 1.461 55.404 54.000 -0.096 0.000 0.842 128 D CB 0.039 40.792 40.800 -0.078 0.000 0.948 128 D HN 0.325 nan 8.370 nan 0.000 0.472 129 A N 0.108 122.889 122.820 -0.065 0.000 1.970 129 A HA -0.009 4.308 4.320 -0.005 0.000 0.216 129 A C 2.377 179.930 177.584 -0.051 0.000 1.170 129 A CA 0.699 52.705 52.037 -0.050 0.000 0.645 129 A CB -0.156 18.820 19.000 -0.042 0.000 0.816 129 A HN 0.141 nan 8.150 nan 0.000 0.447 130 V N -0.164 119.715 119.914 -0.058 0.000 2.426 130 V HA -0.087 4.030 4.120 -0.005 0.000 0.242 130 V C 2.337 178.403 176.094 -0.047 0.000 1.036 130 V CA 1.329 63.600 62.300 -0.049 0.000 1.044 130 V CB -0.597 31.202 31.823 -0.041 0.000 0.688 130 V HN 0.511 nan 8.190 nan 0.000 0.462 131 I N 0.829 121.362 120.570 -0.062 0.000 2.208 131 I HA -0.157 4.011 4.170 -0.005 0.000 0.245 131 I C -0.197 175.895 176.117 -0.041 0.000 1.097 131 I CA 1.702 62.969 61.300 -0.055 0.000 1.363 131 I CB -1.345 36.611 38.000 -0.072 0.000 1.051 131 I HN 0.392 nan 8.210 nan 0.000 0.413 132 P HA -0.045 nan 4.420 nan 0.000 0.225 132 P C 0.764 178.049 177.300 -0.025 0.000 1.156 132 P CA 1.209 64.290 63.100 -0.032 0.000 0.787 132 P CB -0.003 31.677 31.700 -0.033 0.000 0.802 133 N N -1.797 116.888 118.700 -0.026 0.000 2.184 133 N HA 0.064 4.801 4.740 -0.005 0.000 0.206 133 N C -0.524 174.978 175.510 -0.013 0.000 1.151 133 N CA 0.124 53.162 53.050 -0.020 0.000 0.878 133 N CB 0.378 38.849 38.487 -0.027 0.000 1.014 133 N HN 0.096 nan 8.380 nan 0.000 0.512 134 C N 2.208 121.501 119.300 -0.011 0.000 2.317 134 C HA 0.316 4.774 4.460 -0.005 0.000 0.306 134 C C -1.265 173.726 174.990 0.001 0.000 1.087 134 C CA -1.233 57.786 59.018 0.001 0.000 1.529 134 C CB 1.222 28.966 27.740 0.005 0.000 1.880 134 C HN 0.183 nan 8.230 nan 0.000 0.417 135 P HA -0.077 nan 4.420 nan 0.000 0.220 135 P C 0.578 177.880 177.300 0.003 0.000 1.148 135 P CA 1.418 64.519 63.100 0.002 0.000 0.803 135 P CB 0.033 31.736 31.700 0.005 0.000 0.782 136 N N -1.142 117.565 118.700 0.011 0.000 2.235 136 N HA 0.086 4.823 4.740 -0.005 0.000 0.209 136 N C -0.080 175.430 175.510 0.001 0.000 1.122 136 N CA -0.521 52.535 53.050 0.010 0.000 0.845 136 N CB -0.091 38.410 38.487 0.024 0.000 1.004 136 N HN 0.024 nan 8.380 nan 0.000 0.499 137 L N 1.404 122.624 121.223 -0.006 0.000 2.559 137 L HA -0.065 4.273 4.340 -0.005 0.000 0.274 137 L C 0.956 177.789 176.870 -0.062 0.000 1.205 137 L CA 0.862 55.684 54.840 -0.029 0.000 0.907 137 L CB 0.712 42.756 42.059 -0.025 0.000 1.153 137 L HN -0.191 nan 8.230 nan 0.000 0.490 138 K N 2.126 122.443 120.400 -0.138 0.000 2.403 138 K HA 0.241 4.558 4.320 -0.005 0.000 0.199 138 K C -0.278 176.262 176.600 -0.100 0.000 1.199 138 K CA 0.481 56.676 56.287 -0.154 0.000 0.924 138 K CB 0.072 32.425 32.500 -0.244 0.000 1.137 138 K HN 0.842 nan 8.250 nan 0.000 0.510 139 H N -1.460 117.422 119.070 -0.313 0.000 3.038 139 H HA 0.555 5.108 4.556 -0.005 0.000 0.362 139 H C -1.741 173.532 175.328 -0.092 0.000 1.167 139 H CA -0.670 55.272 56.048 -0.177 0.000 1.197 139 H CB 1.064 30.717 29.762 -0.182 0.000 1.840 139 H HN 0.033 nan 8.280 nan 0.000 0.540 140 I N 3.448 123.769 120.570 -0.414 0.000 2.382 140 I HA 0.250 4.417 4.170 -0.005 0.000 0.286 140 I C -0.356 175.646 176.117 -0.191 0.000 1.002 140 I CA -0.514 60.679 61.300 -0.178 0.000 1.135 140 I CB 1.764 39.756 38.000 -0.014 0.000 1.288 140 I HN 0.421 nan 8.210 nan 0.000 0.448 141 S N 7.060 122.804 115.700 0.074 0.000 2.422 141 S HA 0.540 5.008 4.470 -0.005 0.000 0.308 141 S C -0.826 174.041 174.600 0.446 0.000 1.097 141 S CA -0.538 57.886 58.200 0.373 0.000 1.099 141 S CB 0.559 64.088 63.200 0.548 0.000 0.976 141 S HN 0.430 nan 8.310 nan 0.000 0.471 142 L N 5.793 127.269 121.223 0.421 0.000 2.287 142 L HA 0.551 4.888 4.340 -0.005 0.000 0.287 142 L C -0.254 176.818 176.870 0.336 0.000 1.022 142 L CA -0.101 54.923 54.840 0.306 0.000 0.814 142 L CB 1.571 43.661 42.059 0.052 0.000 1.217 142 L HN 0.750 nan 8.230 nan 0.000 0.420 143 Q N 3.267 123.277 119.800 0.349 0.000 2.296 143 Q HA 0.455 4.792 4.340 -0.005 0.000 0.257 143 Q C -0.210 175.783 176.000 -0.012 0.000 0.942 143 Q CA 0.047 55.991 55.803 0.236 0.000 0.939 143 Q CB 1.002 29.932 28.738 0.321 0.000 1.198 143 Q HN 0.918 nan 8.270 nan 0.000 0.429 144 T N 0.808 115.208 114.554 -0.257 0.000 1.701 144 T HA 0.900 5.247 4.350 -0.005 0.000 0.180 144 T C 0.519 174.810 174.700 -0.682 0.000 0.686 144 T CA -0.038 61.542 62.100 -0.866 0.000 1.314 144 T CB 0.751 68.808 68.868 -1.351 0.000 3.356 144 T HN 0.737 nan 8.240 nan 0.000 0.410 145 G N -0.666 107.707 108.800 -0.711 0.000 2.315 145 G HA2 0.370 4.327 3.960 -0.005 0.000 0.294 145 G HA3 0.370 4.327 3.960 -0.005 0.000 0.294 145 G C -0.141 174.790 174.900 0.051 0.000 1.300 145 G CA -0.297 44.716 45.100 -0.145 0.000 0.843 145 G HN 0.567 nan 8.290 nan 0.000 0.527 146 R N -0.050 120.573 120.500 0.205 0.000 2.237 146 R HA 0.070 4.407 4.340 -0.005 0.000 0.219 146 R C 2.091 178.527 176.300 0.227 0.000 1.080 146 R CA 1.259 57.544 56.100 0.309 0.000 0.995 146 R CB -0.224 30.308 30.300 0.386 0.000 0.875 146 R HN 0.445 nan 8.270 nan 0.000 0.462 147 K N -1.028 119.494 120.400 0.202 0.000 2.360 147 K HA -0.198 4.119 4.320 -0.005 0.000 0.201 147 K C 1.466 178.046 176.600 -0.032 0.000 1.046 147 K CA 1.107 57.413 56.287 0.032 0.000 0.945 147 K CB -0.163 32.179 32.500 -0.264 0.000 0.750 147 K HN 0.329 nan 8.250 nan 0.000 0.464 148 H N -0.349 118.711 119.070 -0.016 0.000 2.357 148 H HA -0.218 4.335 4.556 -0.005 0.000 0.296 148 H C 1.135 176.349 175.328 -0.189 0.000 1.108 148 H CA 2.217 58.186 56.048 -0.132 0.000 1.273 148 H CB 0.053 29.532 29.762 -0.471 0.000 1.367 148 H HN 0.255 nan 8.280 nan 0.000 0.498 149 Y N -1.678 118.645 120.300 0.039 0.000 2.503 149 Y HA 0.097 4.644 4.550 -0.005 0.000 0.278 149 Y C 2.196 177.956 175.900 -0.234 0.000 1.111 149 Y CA 0.382 58.386 58.100 -0.159 0.000 1.270 149 Y CB 0.137 38.124 38.460 -0.789 0.000 1.063 149 Y HN 0.223 nan 8.280 nan 0.000 0.548 150 M N -0.730 118.836 119.600 -0.056 0.000 2.534 150 M HA 0.377 4.854 4.480 -0.005 0.000 0.263 150 M C 0.896 177.200 176.300 0.005 0.000 1.152 150 M CA 0.723 56.009 55.300 -0.022 0.000 1.145 150 M CB 0.349 32.995 32.600 0.077 0.000 1.333 150 M HN 0.229 nan 8.290 nan 0.000 0.477 151 G N 1.908 110.686 108.800 -0.037 0.000 2.712 151 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.683 151 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.683 151 G C -3.141 171.702 174.900 -0.095 0.000 1.320 151 G CA -1.217 43.830 45.100 -0.087 0.000 0.847 151 G HN 0.096 nan 8.290 nan 0.000 0.553 152 P HA 0.307 nan 4.420 nan 0.000 0.274 152 P C 1.036 178.161 177.300 -0.292 0.000 1.231 152 P CA -0.291 62.660 63.100 -0.250 0.000 0.790 152 P CB 0.391 32.048 31.700 -0.073 0.000 0.951 153 F N 0.921 120.624 119.950 -0.412 0.000 2.141 153 F HA -0.296 4.228 4.527 -0.004 0.000 0.300 153 F C 2.473 178.013 175.800 -0.434 0.000 1.079 153 F CA 1.856 59.416 58.000 -0.733 0.000 1.264 153 F CB -0.577 38.216 39.000 -0.345 0.000 1.011 153 F HN 0.442 nan 8.300 nan 0.000 0.487 154 E N 0.341 120.539 120.200 -0.003 0.000 2.204 154 E HA -0.189 4.159 4.350 -0.005 0.000 0.194 154 E C 1.851 178.460 176.600 0.015 0.000 0.989 154 E CA 1.412 57.831 56.400 0.031 0.000 0.824 154 E CB -0.464 29.284 29.700 0.080 0.000 0.756 154 E HN 0.411 nan 8.360 nan 0.000 0.477 155 S N -0.441 115.233 115.700 -0.044 0.000 2.496 155 S HA -0.036 4.431 4.470 -0.005 0.000 0.224 155 S C 0.313 174.958 174.600 0.075 0.000 0.996 155 S CA -0.501 57.610 58.200 -0.147 0.000 0.927 155 S CB -0.416 62.513 63.200 -0.452 0.000 0.774 155 S HN 0.172 nan 8.310 nan 0.000 0.524 156 Y N 3.057 123.359 120.300 0.003 0.000 2.865 156 Y HA 0.331 4.878 4.550 -0.005 0.000 0.338 156 Y C 1.842 177.767 175.900 0.041 0.000 1.269 156 Y CA 0.511 58.647 58.100 0.061 0.000 1.585 156 Y CB -0.844 37.711 38.460 0.158 0.000 1.224 156 Y HN 0.428 nan 8.280 nan 0.000 0.554 157 G N 3.140 112.019 108.800 0.131 0.000 2.184 157 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.264 157 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.264 157 G C 1.109 176.033 174.900 0.039 0.000 0.975 157 G CA 0.627 45.772 45.100 0.075 0.000 0.642 157 G HN 0.625 nan 8.290 nan 0.000 0.536 158 K N -0.832 119.579 120.400 0.018 0.000 2.373 158 K HA 0.591 4.908 4.320 -0.005 0.000 0.200 158 K C 0.460 177.028 176.600 -0.055 0.000 1.054 158 K CA 0.122 56.400 56.287 -0.015 0.000 1.065 158 K CB 1.095 33.582 32.500 -0.021 0.000 0.886 158 K HN 0.426 nan 8.250 nan 0.000 0.546 159 I N 1.075 121.601 120.570 -0.074 0.000 2.656 159 I HA 0.078 4.245 4.170 -0.005 0.000 0.292 159 I C -1.122 174.938 176.117 -0.096 0.000 1.144 159 I CA -1.079 60.151 61.300 -0.117 0.000 1.038 159 I CB 2.597 40.451 38.000 -0.242 0.000 1.244 159 I HN -0.048 nan 8.210 nan 0.000 0.420 160 E N 4.867 125.013 120.200 -0.089 0.000 2.366 160 E HA 0.272 4.619 4.350 -0.005 0.000 0.266 160 E C -0.632 175.886 176.600 -0.137 0.000 1.015 160 E CA -0.021 56.322 56.400 -0.095 0.000 0.906 160 E CB 0.773 30.429 29.700 -0.074 0.000 0.979 160 E HN 0.534 nan 8.360 nan 0.000 0.443 161 S N 3.591 119.201 115.700 -0.150 0.000 2.753 161 S HA 0.450 4.917 4.470 -0.005 0.000 0.302 161 S C -0.152 174.361 174.600 -0.146 0.000 1.104 161 S CA -0.941 57.152 58.200 -0.178 0.000 0.968 161 S CB 0.386 63.498 63.200 -0.146 0.000 1.278 161 S HN 0.608 nan 8.310 nan 0.000 0.549 162 H N 0.755 119.842 119.070 0.028 0.000 2.547 162 H HA 0.370 4.923 4.556 -0.005 0.000 0.362 162 H C -0.663 174.746 175.328 0.134 0.000 1.181 162 H CA 0.079 56.195 56.048 0.113 0.000 1.376 162 H CB 0.602 30.472 29.762 0.180 0.000 1.488 162 H HN 0.613 nan 8.280 nan 0.000 0.583 163 D N 2.908 123.448 120.400 0.233 0.000 2.343 163 D HA 0.125 4.762 4.640 -0.005 0.000 0.255 163 D C -2.051 174.246 176.300 -0.004 0.000 1.187 163 D CA -1.257 52.783 54.000 0.068 0.000 0.875 163 D CB 0.604 41.429 40.800 0.043 0.000 1.136 163 D HN 0.250 nan 8.370 nan 0.000 0.469 164 P HA 0.304 nan 4.420 nan 0.000 0.276 164 P C -2.553 174.612 177.300 -0.225 0.000 1.261 164 P CA -1.295 61.523 63.100 -0.471 0.000 0.800 164 P CB -0.330 31.011 31.700 -0.597 0.000 1.066 165 P HA 0.155 nan 4.420 nan 0.000 0.276 165 P C -0.709 176.424 177.300 -0.278 0.000 1.230 165 P CA 0.014 62.931 63.100 -0.305 0.000 0.776 165 P CB 0.120 31.715 31.700 -0.174 0.000 0.888 166 Y N 1.105 121.263 120.300 -0.236 0.000 2.465 166 Y HA 0.222 4.769 4.550 -0.005 0.000 0.331 166 Y C 1.681 177.288 175.900 -0.488 0.000 1.102 166 Y CA -0.279 57.509 58.100 -0.521 0.000 1.358 166 Y CB 0.443 38.314 38.460 -0.982 0.000 1.213 166 Y HN 0.348 nan 8.280 nan 0.000 0.525 167 T N -1.313 113.102 114.554 -0.232 0.000 2.912 167 T HA 0.300 4.647 4.350 -0.005 0.000 0.288 167 T C 0.399 175.090 174.700 -0.013 0.000 1.030 167 T CA -1.046 60.993 62.100 -0.101 0.000 1.020 167 T CB 1.761 70.604 68.868 -0.042 0.000 1.056 167 T HN 0.562 nan 8.240 nan 0.000 0.480 168 E N 0.512 120.760 120.200 0.079 0.000 2.418 168 E HA -0.042 4.305 4.350 -0.005 0.000 0.197 168 E C 1.270 177.915 176.600 0.075 0.000 1.026 168 E CA 0.774 57.254 56.400 0.133 0.000 0.862 168 E CB -0.082 29.636 29.700 0.029 0.000 0.799 168 E HN 0.785 nan 8.360 nan 0.000 0.518 169 D N 0.065 120.490 120.400 0.041 0.000 2.349 169 D HA -0.073 4.564 4.640 -0.005 0.000 0.224 169 D C 0.306 176.614 176.300 0.014 0.000 1.029 169 D CA 0.008 54.022 54.000 0.023 0.000 0.879 169 D CB -0.168 40.642 40.800 0.017 0.000 0.906 169 D HN 0.164 nan 8.370 nan 0.000 0.528 170 L N 1.628 122.858 121.223 0.012 0.000 2.456 170 L HA 0.209 4.546 4.340 -0.005 0.000 0.272 170 L C -1.736 175.139 176.870 0.010 0.000 1.189 170 L CA -1.468 53.318 54.840 -0.089 0.000 0.846 170 L CB 0.223 42.094 42.059 -0.313 0.000 1.111 170 L HN -0.081 nan 8.230 nan 0.000 0.475 171 P HA 0.178 nan 4.420 nan 0.000 0.276 171 P C -0.795 176.584 177.300 0.132 0.000 1.244 171 P CA -0.634 62.509 63.100 0.072 0.000 0.801 171 P CB 0.546 32.289 31.700 0.072 0.000 1.006 172 R N 0.704 121.156 120.500 -0.080 0.000 2.638 172 R HA 0.076 4.413 4.340 -0.005 0.000 0.268 172 R C 0.213 176.476 176.300 -0.061 0.000 1.006 172 R CA -0.453 55.456 56.100 -0.319 0.000 1.088 172 R CB -0.208 29.631 30.300 -0.769 0.000 0.950 172 R HN 0.349 nan 8.270 nan 0.000 0.419 173 L N 2.640 123.892 121.223 0.049 0.000 2.467 173 L HA 0.059 4.397 4.340 -0.005 0.000 0.270 173 L C 1.241 178.183 176.870 0.120 0.000 1.205 173 L CA 0.554 55.430 54.840 0.060 0.000 0.828 173 L CB 0.200 42.291 42.059 0.054 0.000 1.101 173 L HN 0.655 nan 8.230 nan 0.000 0.479 174 K N 3.855 124.305 120.400 0.083 0.000 2.751 174 K HA 0.260 4.577 4.320 -0.005 0.000 0.252 174 K C -0.990 175.717 176.600 0.177 0.000 1.277 174 K CA 0.020 56.365 56.287 0.097 0.000 1.226 174 K CB -0.843 31.690 32.500 0.054 0.000 1.658 174 K HN 0.555 nan 8.250 nan 0.000 0.303 175 Y N 0.298 120.623 120.300 0.041 0.000 2.480 175 Y HA 0.345 4.892 4.550 -0.005 0.000 0.329 175 Y C -0.005 175.880 175.900 -0.025 0.000 1.127 175 Y CA -1.743 56.357 58.100 -0.001 0.000 1.037 175 Y CB 1.710 40.153 38.460 -0.027 0.000 1.320 175 Y HN 0.521 nan 8.280 nan 0.000 0.446 176 M N 4.140 123.555 119.600 -0.307 0.000 2.252 176 M HA 0.293 4.771 4.480 -0.005 0.000 0.329 176 M C -1.156 175.021 176.300 -0.205 0.000 1.101 176 M CA 0.781 55.958 55.300 -0.205 0.000 1.117 176 M CB 0.438 32.888 32.600 -0.251 0.000 1.563 176 M HN 0.691 nan 8.290 nan 0.000 0.445 177 N N 2.728 121.220 118.700 -0.347 0.000 2.537 177 N HA 0.184 4.921 4.740 -0.005 0.000 0.281 177 N C -0.353 174.905 175.510 -0.420 0.000 1.097 177 N CA -0.610 52.075 53.050 -0.608 0.000 0.964 177 N CB 1.037 38.681 38.487 -1.405 0.000 1.588 177 N HN 0.840 nan 8.380 nan 0.000 0.511 178 F N 3.602 123.375 119.950 -0.295 0.000 2.269 178 F HA 0.003 4.527 4.527 -0.005 0.000 0.301 178 F C 1.074 176.885 175.800 0.018 0.000 1.082 178 F CA 0.793 58.730 58.000 -0.105 0.000 1.360 178 F CB -0.390 38.590 39.000 -0.034 0.000 1.041 178 F HN 0.362 nan 8.300 nan 0.000 0.512 179 Y N 0.570 120.390 120.300 -0.800 0.000 2.128 179 Y HA -0.245 4.302 4.550 -0.005 0.000 0.284 179 Y C 2.488 178.339 175.900 -0.081 0.000 1.154 179 Y CA 1.130 58.933 58.100 -0.495 0.000 1.149 179 Y CB -1.712 36.459 38.460 -0.482 0.000 0.976 179 Y HN 0.127 nan 8.280 nan 0.000 0.505 180 Y N 0.071 120.368 120.300 -0.006 0.000 2.181 180 Y HA -0.187 4.360 4.550 -0.005 0.000 0.288 180 Y C 2.228 178.121 175.900 -0.011 0.000 1.146 180 Y CA 0.778 58.863 58.100 -0.024 0.000 1.164 180 Y CB -1.337 37.077 38.460 -0.076 0.000 0.982 180 Y HN 0.140 nan 8.280 nan 0.000 0.515 181 D N -0.187 120.312 120.400 0.165 0.000 2.117 181 D HA -0.133 4.505 4.640 -0.005 0.000 0.197 181 D C 2.354 178.722 176.300 0.113 0.000 0.987 181 D CA 0.990 55.064 54.000 0.124 0.000 0.829 181 D CB -0.482 40.395 40.800 0.128 0.000 0.961 181 D HN 0.217 nan 8.370 nan 0.000 0.460 182 L N 0.588 121.875 121.223 0.106 0.000 2.046 182 L HA -0.150 4.187 4.340 -0.005 0.000 0.208 182 L C 2.308 179.162 176.870 -0.027 0.000 1.077 182 L CA 1.178 56.021 54.840 0.005 0.000 0.747 182 L CB -0.404 41.550 42.059 -0.176 0.000 0.896 182 L HN 0.080 nan 8.230 nan 0.000 0.432 183 E N 0.135 120.307 120.200 -0.047 0.000 2.058 183 E HA -0.245 4.102 4.350 -0.005 0.000 0.194 183 E C 1.779 178.297 176.600 -0.137 0.000 0.997 183 E CA 1.562 57.885 56.400 -0.127 0.000 0.801 183 E CB -0.057 29.579 29.700 -0.108 0.000 0.746 183 E HN 0.480 nan 8.360 nan 0.000 0.450 184 D N 0.514 120.881 120.400 -0.056 0.000 2.117 184 D HA -0.132 4.506 4.640 -0.005 0.000 0.197 184 D C 2.014 178.289 176.300 -0.042 0.000 0.987 184 D CA 0.794 54.758 54.000 -0.060 0.000 0.829 184 D CB -0.236 40.555 40.800 -0.015 0.000 0.961 184 D HN 0.196 nan 8.370 nan 0.000 0.460 185 I N 0.535 121.122 120.570 0.029 0.000 2.163 185 I HA -0.274 3.893 4.170 -0.005 0.000 0.243 185 I C 2.569 178.686 176.117 0.000 0.000 1.085 185 I CA 0.882 62.209 61.300 0.044 0.000 1.347 185 I CB -0.192 37.903 38.000 0.157 0.000 1.044 185 I HN -0.005 nan 8.210 nan 0.000 0.408 186 M N 0.557 120.208 119.600 0.085 0.000 2.086 186 M HA -0.231 4.246 4.480 -0.005 0.000 0.261 186 M C 2.276 178.462 176.300 -0.191 0.000 1.067 186 M CA 1.870 57.164 55.300 -0.009 0.000 1.116 186 M CB 0.000 32.630 32.600 0.049 0.000 1.348 186 M HN 0.182 nan 8.290 nan 0.000 0.407 187 L N -0.376 120.672 121.223 -0.292 0.000 2.017 187 L HA -0.225 4.113 4.340 -0.005 0.000 0.208 187 L C 2.269 179.056 176.870 -0.138 0.000 1.073 187 L CA 1.627 56.284 54.840 -0.305 0.000 0.745 187 L CB -1.197 40.670 42.059 -0.319 0.000 0.894 187 L HN 0.410 nan 8.230 nan 0.000 0.432 188 E N 0.269 120.406 120.200 -0.105 0.000 2.033 188 E HA -0.299 4.049 4.350 -0.005 0.000 0.199 188 E C 2.070 178.630 176.600 -0.067 0.000 1.011 188 E CA 1.730 58.089 56.400 -0.069 0.000 0.815 188 E CB -0.058 29.607 29.700 -0.058 0.000 0.755 188 E HN 0.369 nan 8.360 nan 0.000 0.451 189 E N 0.277 120.424 120.200 -0.089 0.000 2.208 189 E HA -0.097 4.250 4.350 -0.005 0.000 0.193 189 E C 1.858 178.415 176.600 -0.072 0.000 0.988 189 E CA 0.212 56.554 56.400 -0.098 0.000 0.828 189 E CB 0.192 29.796 29.700 -0.160 0.000 0.763 189 E HN -0.017 nan 8.360 nan 0.000 0.478 190 V N 1.102 120.984 119.914 -0.052 0.000 2.720 190 V HA -0.198 3.919 4.120 -0.005 0.000 0.256 190 V C 1.508 177.611 176.094 0.015 0.000 1.082 190 V CA 1.708 64.011 62.300 0.005 0.000 1.101 190 V CB -0.345 31.533 31.823 0.091 0.000 0.693 190 V HN 0.318 nan 8.190 nan 0.000 0.479 191 E N -0.599 119.600 120.200 -0.002 0.000 2.427 191 E HA -0.125 4.222 4.350 -0.005 0.000 0.196 191 E C 2.019 178.613 176.600 -0.010 0.000 1.028 191 E CA 0.211 56.612 56.400 0.002 0.000 0.864 191 E CB -0.008 29.690 29.700 -0.003 0.000 0.813 191 E HN 0.577 nan 8.360 nan 0.000 0.514 192 K N 1.051 121.438 120.400 -0.022 0.000 2.097 192 K HA -0.087 4.231 4.320 -0.005 0.000 0.206 192 K C 1.086 177.675 176.600 -0.019 0.000 1.049 192 K CA 0.862 57.134 56.287 -0.026 0.000 0.933 192 K CB 0.106 32.583 32.500 -0.040 0.000 0.717 192 K HN -0.136 nan 8.250 nan 0.000 0.442 193 K N 1.566 121.958 120.400 -0.014 0.000 2.502 193 K HA 0.123 4.441 4.320 -0.005 0.000 0.254 193 K C -1.222 175.378 176.600 -0.001 0.000 0.947 193 K CA -0.256 56.025 56.287 -0.010 0.000 0.834 193 K CB 1.396 33.887 32.500 -0.016 0.000 1.112 193 K HN -0.052 nan 8.250 nan 0.000 0.427 194 E N 1.399 121.598 120.200 -0.001 0.000 2.413 194 E HA 0.044 4.391 4.350 -0.005 0.000 0.263 194 E C 0.767 177.367 176.600 -0.000 0.000 1.015 194 E CA 1.239 57.641 56.400 0.002 0.000 0.916 194 E CB 0.694 30.394 29.700 -0.000 0.000 0.947 194 E HN 0.955 nan 8.360 nan 0.000 0.440 195 G N 2.283 111.084 108.800 0.002 0.000 2.299 195 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.237 195 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.237 195 G C 0.053 174.953 174.900 0.000 0.000 1.027 195 G CA 0.091 45.189 45.100 -0.004 0.000 0.619 195 G HN 0.444 nan 8.290 nan 0.000 0.513 196 L N 3.497 124.724 121.223 0.008 0.000 2.477 196 L HA 0.603 4.940 4.340 -0.005 0.000 0.272 196 L C 1.067 177.964 176.870 0.045 0.000 1.157 196 L CA 0.899 55.748 54.840 0.014 0.000 0.889 196 L CB 0.415 42.479 42.059 0.008 0.000 1.158 196 L HN 0.600 nan 8.230 nan 0.000 0.473 197 T N 2.811 117.389 114.554 0.040 0.000 2.937 197 T HA 0.725 5.073 4.350 -0.005 0.000 0.283 197 T C -0.480 174.195 174.700 -0.043 0.000 1.012 197 T CA -0.799 61.307 62.100 0.010 0.000 0.997 197 T CB 1.459 70.348 68.868 0.035 0.000 1.136 197 T HN 0.729 nan 8.240 nan 0.000 0.551 198 W N -0.330 120.877 121.300 -0.154 0.000 3.047 198 W HA 0.712 5.369 4.660 -0.005 0.000 0.341 198 W C -1.399 175.050 176.519 -0.117 0.000 1.225 198 W CA -1.220 55.921 57.345 -0.340 0.000 1.150 198 W CB 0.827 30.191 29.460 -0.161 0.000 1.470 198 W HN 1.032 nan 8.180 nan 0.000 0.578 199 S N 0.062 115.926 115.700 0.274 0.000 2.556 199 S HA 0.741 5.208 4.470 -0.005 0.000 0.271 199 S C -1.573 173.231 174.600 0.340 0.000 1.135 199 S CA -0.759 57.627 58.200 0.311 0.000 0.858 199 S CB 1.976 65.385 63.200 0.349 0.000 1.114 199 S HN 0.487 nan 8.310 nan 0.000 0.468 200 V N 2.612 122.601 119.914 0.124 0.000 2.628 200 V HA 0.566 4.683 4.120 -0.005 0.000 0.306 200 V C -0.795 175.157 176.094 -0.236 0.000 1.045 200 V CA -0.574 61.741 62.300 0.024 0.000 0.905 200 V CB 1.603 33.410 31.823 -0.026 0.000 0.997 200 V HN 0.977 nan 8.190 nan 0.000 0.436 201 H N 4.239 123.342 119.070 0.056 0.000 2.589 201 H HA 0.514 5.067 4.556 -0.005 0.000 0.335 201 H C -0.688 174.620 175.328 -0.032 0.000 1.019 201 H CA -0.645 55.438 56.048 0.058 0.000 1.213 201 H CB 1.928 31.643 29.762 -0.078 0.000 1.472 201 H HN 0.499 nan 8.280 nan 0.000 0.508 202 R N 3.591 124.121 120.500 0.050 0.000 2.477 202 R HA 0.249 4.586 4.340 -0.005 0.000 0.285 202 R C -2.732 173.611 176.300 0.071 0.000 1.415 202 R CA -1.718 54.381 56.100 -0.002 0.000 1.446 202 R CB 1.352 31.642 30.300 -0.016 0.000 1.110 202 R HN 0.397 nan 8.270 nan 0.000 0.590 203 P HA 0.151 nan 4.420 nan 0.000 0.276 203 P C 0.145 177.548 177.300 0.172 0.000 1.261 203 P CA -0.172 62.994 63.100 0.109 0.000 0.800 203 P CB 1.065 32.832 31.700 0.112 0.000 1.066 204 G N 0.571 109.492 108.800 0.202 0.000 2.630 204 G HA2 0.146 4.103 3.960 -0.005 0.000 0.223 204 G HA3 0.146 4.103 3.960 -0.005 0.000 0.223 204 G C -0.220 174.857 174.900 0.296 0.000 1.434 204 G CA -0.635 44.620 45.100 0.259 0.000 1.057 204 G HN 0.481 nan 8.290 nan 0.000 0.570 205 N N 0.556 119.467 118.700 0.352 0.000 2.365 205 N HA 0.009 4.746 4.740 -0.005 0.000 0.265 205 N C -0.080 175.706 175.510 0.461 0.000 1.288 205 N CA 0.483 53.797 53.050 0.440 0.000 0.869 205 N CB 0.734 39.500 38.487 0.464 0.000 1.071 205 N HN 0.236 nan 8.380 nan 0.000 0.480 206 I N 2.721 123.534 120.570 0.407 0.000 2.371 206 I HA 0.173 4.340 4.170 -0.005 0.000 0.290 206 I C 0.178 176.508 176.117 0.356 0.000 1.028 206 I CA -0.311 61.179 61.300 0.317 0.000 1.345 206 I CB 0.255 38.351 38.000 0.159 0.000 1.407 206 I HN 0.239 nan 8.210 nan 0.000 0.501 207 F N 4.834 124.798 119.950 0.023 0.000 2.371 207 F HA 0.595 5.119 4.527 -0.005 0.000 0.363 207 F C 0.887 176.271 175.800 -0.694 0.000 1.122 207 F CA -0.171 57.778 58.000 -0.085 0.000 1.129 207 F CB 1.415 40.504 39.000 0.148 0.000 1.173 207 F HN 0.583 nan 8.300 nan 0.000 0.489 208 G N 2.923 111.226 108.800 -0.828 0.000 2.634 208 G HA2 0.486 4.443 3.960 -0.005 0.000 0.309 208 G HA3 0.486 4.443 3.960 -0.005 0.000 0.309 208 G C -2.414 172.062 174.900 -0.707 0.000 1.299 208 G CA -0.630 43.620 45.100 -1.416 0.000 0.798 208 G HN 0.333 nan 8.290 nan 0.000 0.490 209 F N 0.730 120.340 119.950 -0.566 0.000 2.561 209 F HA 0.751 5.274 4.527 -0.006 0.000 0.313 209 F C -0.341 175.397 175.800 -0.103 0.000 1.126 209 F CA -0.396 57.536 58.000 -0.114 0.000 0.918 209 F CB 2.368 41.460 39.000 0.154 0.000 1.199 209 F HN 0.917 nan 8.300 nan 0.000 0.444 210 S N 7.247 122.373 115.700 -0.956 0.000 2.400 210 S HA 0.229 4.696 4.470 -0.005 0.000 0.329 210 S C -2.763 171.548 174.600 -0.481 0.000 0.795 210 S CA -0.708 57.045 58.200 -0.745 0.000 0.823 210 S CB 0.966 64.000 63.200 -0.275 0.000 1.155 210 S HN 0.484 nan 8.310 nan 0.000 0.473 211 P HA 0.104 nan 4.420 nan 0.000 0.242 211 P C 0.576 177.877 177.300 0.001 0.000 1.197 211 P CA 0.362 63.382 63.100 -0.133 0.000 0.765 211 P CB -0.240 31.444 31.700 -0.026 0.000 0.936 212 Y N -0.195 119.998 120.300 -0.178 0.000 2.517 212 Y HA 0.153 4.700 4.550 -0.005 0.000 0.281 212 Y C 1.689 177.529 175.900 -0.100 0.000 1.125 212 Y CA -0.131 57.905 58.100 -0.106 0.000 1.283 212 Y CB -0.444 37.974 38.460 -0.070 0.000 1.042 212 Y HN -0.082 nan 8.280 nan 0.000 0.547 213 S N 0.045 115.748 115.700 0.006 0.000 2.564 213 S HA 0.074 4.541 4.470 -0.005 0.000 0.278 213 S C 1.263 175.832 174.600 -0.051 0.000 1.333 213 S CA -0.382 57.805 58.200 -0.022 0.000 1.048 213 S CB 0.530 63.688 63.200 -0.070 0.000 0.900 213 S HN 0.354 nan 8.310 nan 0.000 0.505 214 M N 3.515 123.117 119.600 0.004 0.000 2.419 214 M HA 0.138 4.615 4.480 -0.005 0.000 0.264 214 M C -0.004 176.252 176.300 -0.074 0.000 1.082 214 M CA 1.095 56.410 55.300 0.026 0.000 1.119 214 M CB -0.009 32.659 32.600 0.114 0.000 1.398 214 M HN 0.530 nan 8.290 nan 0.000 0.453 215 M N 0.556 120.025 119.600 -0.218 0.000 2.031 215 M HA 0.283 4.760 4.480 -0.005 0.000 0.273 215 M C -0.918 175.142 176.300 -0.400 0.000 0.904 215 M CA -0.370 54.478 55.300 -0.752 0.000 0.963 215 M CB 1.281 33.116 32.600 -1.275 0.000 1.707 215 M HN -0.140 nan 8.290 nan 0.000 0.427 216 N N 3.040 121.645 118.700 -0.158 0.000 2.609 216 N HA 0.226 4.963 4.740 -0.005 0.000 0.268 216 N C -0.365 175.178 175.510 0.055 0.000 1.106 216 N CA -0.330 52.699 53.050 -0.036 0.000 0.823 216 N CB 1.386 39.800 38.487 -0.122 0.000 1.263 216 N HN 0.631 nan 8.380 nan 0.000 0.533 217 L N 3.947 125.261 121.223 0.152 0.000 2.027 217 L HA 0.046 4.384 4.340 -0.005 0.000 0.206 217 L C 1.565 178.427 176.870 -0.013 0.000 1.074 217 L CA 1.729 56.601 54.840 0.052 0.000 0.745 217 L CB -0.367 41.694 42.059 0.003 0.000 0.898 217 L HN 0.380 nan 8.230 nan 0.000 0.433 218 V N 0.191 120.058 119.914 -0.078 0.000 2.295 218 V HA -0.230 3.887 4.120 -0.005 0.000 0.246 218 V C 2.634 178.793 176.094 0.108 0.000 1.049 218 V CA 1.826 64.165 62.300 0.065 0.000 1.024 218 V CB -1.774 30.113 31.823 0.108 0.000 0.648 218 V HN 0.632 nan 8.190 nan 0.000 0.447 219 G N -0.432 108.392 108.800 0.039 0.000 2.476 219 G HA2 -0.287 3.671 3.960 -0.005 0.000 0.218 219 G HA3 -0.287 3.671 3.960 -0.005 0.000 0.218 219 G C 1.704 176.583 174.900 -0.035 0.000 1.164 219 G CA 1.703 46.809 45.100 0.011 0.000 0.768 219 G HN 0.461 nan 8.290 nan 0.000 0.560 220 T N 1.272 115.780 114.554 -0.077 0.000 2.684 220 T HA -0.046 4.301 4.350 -0.005 0.000 0.267 220 T C 2.426 177.175 174.700 0.081 0.000 1.036 220 T CA 1.054 63.081 62.100 -0.121 0.000 1.148 220 T CB -0.219 68.566 68.868 -0.138 0.000 0.863 220 T HN 0.151 nan 8.240 nan 0.000 0.436 221 L N 0.266 121.560 121.223 0.118 0.000 2.093 221 L HA -0.087 4.251 4.340 -0.005 0.000 0.208 221 L C 2.888 179.798 176.870 0.067 0.000 1.085 221 L CA 0.743 55.689 54.840 0.178 0.000 0.755 221 L CB -0.672 41.529 42.059 0.237 0.000 0.904 221 L HN 0.397 nan 8.230 nan 0.000 0.435 222 C N -0.807 118.521 119.300 0.047 0.000 2.432 222 C HA -0.137 4.320 4.460 -0.005 0.000 0.277 222 C C 2.833 177.719 174.990 -0.174 0.000 1.249 222 C CA 0.560 59.538 59.018 -0.067 0.000 1.725 222 C CB -0.526 27.358 27.740 0.240 0.000 2.028 222 C HN 0.341 nan 8.230 nan 0.000 0.477 223 V N -0.047 119.844 119.914 -0.040 0.000 2.343 223 V HA -0.250 3.867 4.120 -0.005 0.000 0.247 223 V C 2.143 178.272 176.094 0.059 0.000 1.051 223 V CA 2.360 64.604 62.300 -0.094 0.000 1.036 223 V CB -1.014 30.591 31.823 -0.363 0.000 0.654 223 V HN 0.597 nan 8.190 nan 0.000 0.451 224 Y N 1.691 122.018 120.300 0.046 0.000 2.128 224 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 224 Y C 2.381 178.207 175.900 -0.124 0.000 1.154 224 Y CA 1.531 59.630 58.100 -0.001 0.000 1.149 224 Y CB -0.813 37.666 38.460 0.032 0.000 0.976 224 Y HN 0.142 nan 8.280 nan 0.000 0.505 225 A N 0.528 123.086 122.820 -0.436 0.000 1.930 225 A HA -0.045 4.272 4.320 -0.005 0.000 0.217 225 A C 2.469 179.730 177.584 -0.539 0.000 1.175 225 A CA 1.859 53.473 52.037 -0.704 0.000 0.627 225 A CB -1.483 16.896 19.000 -1.035 0.000 0.815 225 A HN 0.623 nan 8.150 nan 0.000 0.443 226 A N 0.033 122.597 122.820 -0.427 0.000 1.902 226 A HA -0.106 4.211 4.320 -0.005 0.000 0.217 226 A C 2.116 179.766 177.584 0.110 0.000 1.181 226 A CA 1.582 53.621 52.037 0.003 0.000 0.623 226 A CB -0.599 18.559 19.000 0.263 0.000 0.818 226 A HN 0.501 nan 8.150 nan 0.000 0.443 227 I N -0.745 119.881 120.570 0.094 0.000 2.252 227 I HA -0.308 3.859 4.170 -0.005 0.000 0.245 227 I C 2.518 178.663 176.117 0.047 0.000 1.102 227 I CA 1.044 62.423 61.300 0.132 0.000 1.385 227 I CB -0.451 37.629 38.000 0.135 0.000 1.064 227 I HN 0.386 nan 8.210 nan 0.000 0.414 228 C N 0.668 119.892 119.300 -0.125 0.000 2.413 228 C HA -0.188 4.269 4.460 -0.005 0.000 0.276 228 C C 2.867 177.834 174.990 -0.040 0.000 1.236 228 C CA 1.071 60.001 59.018 -0.148 0.000 1.735 228 C CB -0.809 26.726 27.740 -0.341 0.000 2.031 228 C HN 0.423 nan 8.230 nan 0.000 0.474 229 K N 0.727 121.121 120.400 -0.009 0.000 2.026 229 K HA -0.189 4.128 4.320 -0.005 0.000 0.208 229 K C 1.882 178.534 176.600 0.086 0.000 1.048 229 K CA 1.903 58.224 56.287 0.057 0.000 0.929 229 K CB -0.787 31.786 32.500 0.121 0.000 0.713 229 K HN 0.667 nan 8.250 nan 0.000 0.439 230 H N 0.210 119.301 119.070 0.036 0.000 2.387 230 H HA -0.001 4.559 4.556 0.006 0.000 0.299 230 H C 0.996 176.339 175.328 0.026 0.000 1.099 230 H CA 2.206 58.278 56.048 0.039 0.000 1.315 230 H CB 0.215 30.012 29.762 0.059 0.000 1.380 230 H HN 0.429 nan 8.280 nan 0.000 0.513 231 E N -0.908 119.325 120.200 0.055 0.000 2.479 231 E HA 0.121 4.468 4.350 -0.005 0.000 0.193 231 E C 0.771 177.356 176.600 -0.026 0.000 1.049 231 E CA 0.276 56.676 56.400 0.000 0.000 0.870 231 E CB 0.542 30.274 29.700 0.054 0.000 0.944 231 E HN 0.645 nan 8.360 nan 0.000 0.492 232 G N 2.437 111.223 108.800 -0.024 0.000 2.272 232 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.280 232 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.280 232 G C -0.187 174.710 174.900 -0.005 0.000 1.067 232 G CA 0.542 45.633 45.100 -0.016 0.000 0.902 232 G HN 0.122 nan 8.290 nan 0.000 0.500 233 K N -0.859 119.536 120.400 -0.008 0.000 2.267 233 K HA 0.690 5.007 4.320 -0.005 0.000 0.246 233 K C 0.681 177.278 176.600 -0.004 0.000 0.954 233 K CA -0.618 55.667 56.287 -0.004 0.000 0.824 233 K CB 2.692 35.187 32.500 -0.008 0.000 1.167 233 K HN 0.583 nan 8.250 nan 0.000 0.431 234 V N 1.332 121.261 119.914 0.024 0.000 2.811 234 V HA 0.192 4.309 4.120 -0.005 0.000 0.302 234 V C -0.083 176.047 176.094 0.060 0.000 1.063 234 V CA -0.563 61.770 62.300 0.055 0.000 1.088 234 V CB 0.810 32.686 31.823 0.089 0.000 0.982 234 V HN 0.663 nan 8.190 nan 0.000 0.485 235 L N 6.658 127.929 121.223 0.080 0.000 2.451 235 L HA 0.337 4.674 4.340 -0.005 0.000 0.272 235 L C 0.940 178.111 176.870 0.502 0.000 1.258 235 L CA 0.500 55.409 54.840 0.115 0.000 1.132 235 L CB -0.731 41.324 42.059 -0.006 0.000 1.361 235 L HN 0.725 nan 8.230 nan 0.000 0.438 236 R N 3.005 123.778 120.500 0.454 0.000 2.594 236 R HA 0.093 4.431 4.340 -0.005 0.000 0.272 236 R C -0.427 176.232 176.300 0.599 0.000 1.074 236 R CA -0.384 55.972 56.100 0.427 0.000 1.105 236 R CB 0.650 31.078 30.300 0.215 0.000 1.008 236 R HN 0.472 nan 8.270 nan 0.000 0.472 237 F N 2.301 122.290 119.950 0.064 0.000 2.421 237 F HA 0.072 4.596 4.527 -0.006 0.000 0.358 237 F C 0.388 175.975 175.800 -0.355 0.000 1.115 237 F CA -0.388 57.351 58.000 -0.436 0.000 1.160 237 F CB 0.869 39.379 39.000 -0.816 0.000 1.123 237 F HN 0.418 nan 8.300 nan 0.000 0.508 238 T N 3.157 117.125 114.554 -0.976 0.000 3.281 238 T HA 0.730 5.077 4.350 -0.005 0.000 0.359 238 T C 0.056 174.090 174.700 -1.109 0.000 1.459 238 T CA -0.179 61.447 62.100 -0.791 0.000 1.114 238 T CB 0.265 68.812 68.868 -0.536 0.000 1.162 238 T HN 0.919 nan 8.240 nan 0.000 0.665 239 G N 0.522 108.595 108.800 -1.212 0.000 2.430 239 G HA2 0.491 4.448 3.960 -0.005 0.000 0.300 239 G HA3 0.491 4.448 3.960 -0.005 0.000 0.300 239 G C -0.595 174.184 174.900 -0.202 0.000 1.330 239 G CA -0.307 44.283 45.100 -0.850 0.000 0.813 239 G HN 1.047 nan 8.290 nan 0.000 0.487 240 C N -0.740 118.592 119.300 0.053 0.000 2.325 240 C HA 0.768 5.225 4.460 -0.005 0.000 0.370 240 C C 1.850 176.975 174.990 0.225 0.000 1.217 240 C CA -0.357 58.786 59.018 0.209 0.000 2.254 240 C CB 1.550 29.330 27.740 0.066 0.000 2.282 240 C HN 1.032 nan 8.230 nan 0.000 0.564 241 K N 0.612 120.969 120.400 -0.070 0.000 2.057 241 K HA -0.050 4.267 4.320 -0.005 0.000 0.207 241 K C 2.160 178.664 176.600 -0.160 0.000 1.049 241 K CA 1.715 57.726 56.287 -0.461 0.000 0.931 241 K CB -0.510 31.689 32.500 -0.502 0.000 0.714 241 K HN 0.857 nan 8.250 nan 0.000 0.440 242 A N 0.972 123.741 122.820 -0.087 0.000 1.940 242 A HA -0.136 4.182 4.320 -0.005 0.000 0.219 242 A C 2.253 179.806 177.584 -0.053 0.000 1.176 242 A CA 1.924 53.907 52.037 -0.091 0.000 0.631 242 A CB -0.648 18.293 19.000 -0.098 0.000 0.814 242 A HN 0.474 nan 8.150 nan 0.000 0.446 243 A N -1.545 121.309 122.820 0.056 0.000 1.929 243 A HA -0.101 4.216 4.320 -0.005 0.000 0.216 243 A C 2.100 179.858 177.584 0.290 0.000 1.176 243 A CA 1.151 53.312 52.037 0.206 0.000 0.628 243 A CB -0.765 18.380 19.000 0.243 0.000 0.816 243 A HN 0.847 nan 8.150 nan 0.000 0.444 244 W N 0.220 121.495 121.300 -0.042 0.000 2.378 244 W HA -0.110 4.546 4.660 -0.006 0.000 0.313 244 W C 0.995 177.352 176.519 -0.269 0.000 1.197 244 W CA 1.908 59.072 57.345 -0.302 0.000 1.304 244 W CB 0.025 29.152 29.460 -0.556 0.000 1.148 244 W HN 0.357 nan 8.180 nan 0.000 0.494 245 D N -0.637 119.670 120.400 -0.155 0.000 2.417 245 D HA 0.124 4.761 4.640 -0.005 0.000 0.207 245 D C 0.972 177.072 176.300 -0.332 0.000 1.075 245 D CA 0.326 54.160 54.000 -0.277 0.000 0.851 245 D CB 0.531 41.239 40.800 -0.152 0.000 0.976 245 D HN -0.023 nan 8.370 nan 0.000 0.505 246 G N -0.545 108.080 108.800 -0.292 0.000 2.557 246 G HA2 0.304 4.261 3.960 -0.005 0.000 0.292 246 G HA3 0.304 4.261 3.960 -0.005 0.000 0.292 246 G C -0.653 173.990 174.900 -0.427 0.000 1.237 246 G CA -0.421 44.455 45.100 -0.373 0.000 0.978 246 G HN 0.033 nan 8.290 nan 0.000 0.498 247 Y N -0.291 119.861 120.300 -0.246 0.000 2.309 247 Y HA 0.440 4.987 4.550 -0.005 0.000 0.327 247 Y C 1.005 176.645 175.900 -0.434 0.000 1.172 247 Y CA 0.013 57.913 58.100 -0.333 0.000 1.280 247 Y CB 1.428 39.737 38.460 -0.252 0.000 1.234 247 Y HN 0.314 nan 8.280 nan 0.000 0.512 248 S N 1.548 116.911 115.700 -0.562 0.000 2.634 248 S HA 0.426 4.893 4.470 -0.005 0.000 0.296 248 S C -1.220 172.894 174.600 -0.810 0.000 1.104 248 S CA -0.998 56.751 58.200 -0.752 0.000 0.920 248 S CB 1.625 64.137 63.200 -1.147 0.000 1.111 248 S HN 0.734 nan 8.310 nan 0.000 0.493 249 D N -1.013 119.137 120.400 -0.417 0.000 2.687 249 D HA 0.797 5.434 4.640 -0.005 0.000 0.264 249 D C -0.376 175.985 176.300 0.102 0.000 1.091 249 D CA -0.584 53.333 54.000 -0.138 0.000 1.123 249 D CB 0.654 41.423 40.800 -0.052 0.000 1.407 249 D HN 0.776 nan 8.370 nan 0.000 0.591 250 C N -2.867 116.507 119.300 0.123 0.000 3.314 250 C HA 0.885 5.342 4.460 -0.005 0.000 0.344 250 C C -1.208 173.836 174.990 0.089 0.000 1.461 250 C CA -0.798 58.284 59.018 0.106 0.000 1.249 250 C CB 1.118 28.761 27.740 -0.163 0.000 1.632 250 C HN 0.511 nan 8.230 nan 0.000 0.452 251 S N 1.325 117.116 115.700 0.153 0.000 2.733 251 S HA 0.370 4.838 4.470 -0.005 0.000 0.307 251 S C -1.005 173.709 174.600 0.190 0.000 1.127 251 S CA -0.106 58.186 58.200 0.153 0.000 1.097 251 S CB 0.603 63.894 63.200 0.151 0.000 1.003 251 S HN 0.877 nan 8.310 nan 0.000 0.477 252 D N 2.637 123.157 120.400 0.199 0.000 2.425 252 D HA 0.152 4.789 4.640 -0.005 0.000 0.247 252 D C 1.229 177.673 176.300 0.240 0.000 1.147 252 D CA -0.095 54.081 54.000 0.293 0.000 0.879 252 D CB 1.280 42.285 40.800 0.343 0.000 1.179 252 D HN 0.548 nan 8.370 nan 0.000 0.456 253 A N 4.703 127.615 122.820 0.154 0.000 1.908 253 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 253 A C 1.707 179.418 177.584 0.210 0.000 1.181 253 A CA 1.512 53.592 52.037 0.073 0.000 0.627 253 A CB -0.152 18.717 19.000 -0.219 0.000 0.818 253 A HN 0.640 nan 8.150 nan 0.000 0.445 254 D N -0.556 120.077 120.400 0.388 0.000 2.097 254 D HA -0.112 4.525 4.640 -0.005 0.000 0.197 254 D C 1.849 178.286 176.300 0.228 0.000 0.984 254 D CA 1.210 55.388 54.000 0.296 0.000 0.826 254 D CB -0.530 40.451 40.800 0.302 0.000 0.973 254 D HN 0.319 nan 8.370 nan 0.000 0.460 255 L N 0.836 122.204 121.223 0.242 0.000 2.043 255 L HA -0.150 4.187 4.340 -0.005 0.000 0.212 255 L C 2.107 179.140 176.870 0.272 0.000 1.075 255 L CA 1.386 56.378 54.840 0.254 0.000 0.752 255 L CB -0.391 41.806 42.059 0.230 0.000 0.891 255 L HN 0.024 nan 8.230 nan 0.000 0.432 256 I N -0.881 119.816 120.570 0.210 0.000 2.252 256 I HA -0.282 3.886 4.170 -0.005 0.000 0.245 256 I C 2.556 178.846 176.117 0.288 0.000 1.102 256 I CA 1.074 62.493 61.300 0.199 0.000 1.385 256 I CB -0.576 37.530 38.000 0.176 0.000 1.064 256 I HN 0.364 nan 8.210 nan 0.000 0.414 257 A N 0.611 123.559 122.820 0.213 0.000 1.877 257 A HA -0.241 4.076 4.320 -0.005 0.000 0.216 257 A C 2.175 179.847 177.584 0.146 0.000 1.186 257 A CA 1.771 53.877 52.037 0.115 0.000 0.620 257 A CB -0.656 18.353 19.000 0.016 0.000 0.822 257 A HN 0.431 nan 8.150 nan 0.000 0.443 258 E N -1.353 118.975 120.200 0.213 0.000 2.160 258 E HA -0.236 4.112 4.350 -0.005 0.000 0.195 258 E C 1.993 178.877 176.600 0.473 0.000 0.991 258 E CA 1.168 57.753 56.400 0.309 0.000 0.810 258 E CB -0.297 29.603 29.700 0.334 0.000 0.742 258 E HN 0.799 nan 8.360 nan 0.000 0.466 259 H N 0.107 119.315 119.070 0.230 0.000 2.333 259 H HA -0.092 4.462 4.556 -0.005 0.000 0.302 259 H C 2.064 177.531 175.328 0.231 0.000 1.075 259 H CA 1.312 57.345 56.048 -0.025 0.000 1.348 259 H CB 0.185 29.776 29.762 -0.285 0.000 1.393 259 H HN 0.293 nan 8.280 nan 0.000 0.509 260 H N 0.420 119.546 119.070 0.093 0.000 2.319 260 H HA -0.146 4.407 4.556 -0.005 0.000 0.297 260 H C 2.629 178.094 175.328 0.228 0.000 1.097 260 H CA 1.769 57.803 56.048 -0.025 0.000 1.285 260 H CB -0.077 29.642 29.762 -0.071 0.000 1.368 260 H HN 0.380 nan 8.280 nan 0.000 0.495 261 I N -0.320 120.411 120.570 0.267 0.000 2.252 261 I HA -0.274 3.893 4.170 -0.005 0.000 0.245 261 I C 2.691 178.984 176.117 0.292 0.000 1.102 261 I CA 1.121 62.546 61.300 0.208 0.000 1.385 261 I CB -0.306 37.730 38.000 0.061 0.000 1.064 261 I HN 0.292 nan 8.210 nan 0.000 0.414 262 W N 2.100 123.494 121.300 0.157 0.000 2.335 262 W HA -0.275 4.382 4.660 -0.005 0.000 0.311 262 W C 2.493 179.058 176.519 0.077 0.000 1.213 262 W CA 1.858 59.288 57.345 0.142 0.000 1.274 262 W CB -0.451 29.143 29.460 0.222 0.000 1.148 262 W HN 0.088 nan 8.180 nan 0.000 0.498 263 A N 0.893 123.528 122.820 -0.310 0.000 1.933 263 A HA -0.018 4.299 4.320 -0.005 0.000 0.218 263 A C 2.153 179.499 177.584 -0.396 0.000 1.175 263 A CA 2.536 54.262 52.037 -0.518 0.000 0.628 263 A CB -1.528 17.463 19.000 -0.016 0.000 0.814 263 A HN 0.527 nan 8.150 nan 0.000 0.444 264 A N -0.369 122.374 122.820 -0.128 0.000 1.972 264 A HA 0.035 4.352 4.320 -0.005 0.000 0.219 264 A C 2.146 179.723 177.584 -0.011 0.000 1.169 264 A CA 2.226 54.226 52.037 -0.062 0.000 0.635 264 A CB -0.727 18.455 19.000 0.302 0.000 0.810 264 A HN 1.250 nan 8.150 nan 0.000 0.446 265 V N -3.787 116.119 119.914 -0.014 0.000 3.635 265 V HA 0.227 4.344 4.120 -0.005 0.000 0.266 265 V C 0.196 176.269 176.094 -0.036 0.000 1.316 265 V CA 0.451 62.768 62.300 0.028 0.000 1.060 265 V CB 0.016 31.912 31.823 0.121 0.000 0.820 265 V HN 0.291 nan 8.190 nan 0.000 0.447 266 D N 1.589 121.892 120.400 -0.162 0.000 2.274 266 D HA 0.369 5.006 4.640 -0.005 0.000 0.239 266 D C -1.788 174.420 176.300 -0.154 0.000 1.104 266 D CA -2.095 51.833 54.000 -0.119 0.000 0.840 266 D CB 2.217 42.908 40.800 -0.183 0.000 1.100 266 D HN 0.095 nan 8.370 nan 0.000 0.477 267 P HA -0.129 nan 4.420 nan 0.000 0.218 267 P C 0.771 177.951 177.300 -0.200 0.000 1.148 267 P CA 1.140 64.115 63.100 -0.209 0.000 0.822 267 P CB -0.025 31.481 31.700 -0.325 0.000 0.784 268 Y N -1.031 119.279 120.300 0.017 0.000 2.583 268 Y HA 0.124 4.671 4.550 -0.005 0.000 0.293 268 Y C 2.288 178.324 175.900 0.226 0.000 1.157 268 Y CA 0.435 58.610 58.100 0.125 0.000 1.315 268 Y CB -0.595 37.956 38.460 0.152 0.000 1.021 268 Y HN -0.051 nan 8.280 nan 0.000 0.536 269 A N -0.839 121.993 122.820 0.019 0.000 2.267 269 A HA 0.098 4.415 4.320 -0.005 0.000 0.213 269 A C 0.844 178.379 177.584 -0.082 0.000 1.192 269 A CA -0.041 51.881 52.037 -0.191 0.000 0.851 269 A CB 0.044 18.372 19.000 -1.120 0.000 0.881 269 A HN -0.123 nan 8.150 nan 0.000 0.494 270 K N 1.618 121.941 120.400 -0.127 0.000 2.270 270 K HA 0.157 4.474 4.320 -0.005 0.000 0.276 270 K C -0.377 175.965 176.600 -0.430 0.000 1.023 270 K CA -0.332 55.827 56.287 -0.212 0.000 0.955 270 K CB 0.209 32.606 32.500 -0.170 0.000 0.975 270 K HN 0.284 nan 8.250 nan 0.000 0.471 271 N N 1.890 120.062 118.700 -0.880 0.000 2.714 271 N HA -0.182 4.555 4.740 -0.005 0.000 0.253 271 N C -0.900 173.766 175.510 -1.407 0.000 1.024 271 N CA 1.075 53.029 53.050 -1.828 0.000 0.726 271 N CB -0.644 37.215 38.487 -1.047 0.000 0.908 271 N HN 0.530 nan 8.380 nan 0.000 0.542 272 E N -0.999 118.565 120.200 -1.060 0.000 2.356 272 E HA 0.677 5.024 4.350 -0.005 0.000 0.275 272 E C -0.522 175.762 176.600 -0.527 0.000 0.904 272 E CA -0.762 55.223 56.400 -0.692 0.000 0.757 272 E CB 1.980 31.113 29.700 -0.946 0.000 1.232 272 E HN 0.215 nan 8.360 nan 0.000 0.442 273 A N 2.447 125.008 122.820 -0.432 0.000 2.309 273 A HA 0.756 5.073 4.320 -0.005 0.000 0.298 273 A C -0.979 176.240 177.584 -0.609 0.000 1.165 273 A CA -0.248 51.578 52.037 -0.351 0.000 0.821 273 A CB 0.059 18.936 19.000 -0.205 0.000 1.102 273 A HN 0.459 nan 8.150 nan 0.000 0.500 274 F N 1.541 121.451 119.950 -0.066 0.000 2.569 274 F HA 0.317 4.841 4.527 -0.005 0.000 0.312 274 F C 0.245 176.084 175.800 0.065 0.000 1.109 274 F CA -0.945 57.083 58.000 0.047 0.000 0.919 274 F CB 1.977 41.096 39.000 0.199 0.000 1.211 274 F HN 0.504 nan 8.300 nan 0.000 0.446 275 N N 1.321 120.188 118.700 0.278 0.000 2.453 275 N HA 0.425 5.162 4.740 -0.005 0.000 0.253 275 N C -0.981 174.518 175.510 -0.019 0.000 1.252 275 N CA -0.064 53.084 53.050 0.164 0.000 0.917 275 N CB 1.400 39.989 38.487 0.169 0.000 1.117 275 N HN 0.301 nan 8.380 nan 0.000 0.442 276 V N -0.461 119.377 119.914 -0.128 0.000 2.488 276 V HA 0.585 4.702 4.120 -0.005 0.000 0.293 276 V C -0.261 175.797 176.094 -0.060 0.000 1.027 276 V CA -0.861 61.254 62.300 -0.309 0.000 0.862 276 V CB 0.817 32.340 31.823 -0.501 0.000 1.008 276 V HN 0.799 nan 8.190 nan 0.000 0.428 277 S N 2.103 117.806 115.700 0.005 0.000 2.685 277 S HA 0.537 5.004 4.470 -0.005 0.000 0.282 277 S C 0.167 174.824 174.600 0.095 0.000 1.159 277 S CA -0.839 57.401 58.200 0.065 0.000 0.833 277 S CB 1.866 65.109 63.200 0.072 0.000 1.151 277 S HN 0.355 nan 8.310 nan 0.000 0.485 278 N N 0.588 119.349 118.700 0.101 0.000 2.459 278 N HA 0.181 4.918 4.740 -0.005 0.000 0.181 278 N C 1.361 176.965 175.510 0.157 0.000 1.046 278 N CA 1.373 54.503 53.050 0.133 0.000 0.904 278 N CB -0.398 38.154 38.487 0.108 0.000 0.964 278 N HN 1.245 nan 8.380 nan 0.000 0.444 279 G N 0.762 109.623 108.800 0.102 0.000 2.132 279 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.234 279 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.234 279 G C -0.583 174.331 174.900 0.022 0.000 0.989 279 G CA 0.494 45.633 45.100 0.064 0.000 0.676 279 G HN 0.577 nan 8.290 nan 0.000 0.522 280 D N -1.319 119.099 120.400 0.030 0.000 2.610 280 D HA 0.735 5.372 4.640 -0.005 0.000 0.271 280 D C 0.001 176.292 176.300 -0.014 0.000 1.174 280 D CA -0.228 53.775 54.000 0.005 0.000 0.949 280 D CB 1.490 42.319 40.800 0.048 0.000 1.430 280 D HN 1.117 nan 8.370 nan 0.000 0.467 281 V N -2.725 117.162 119.914 -0.045 0.000 3.074 281 V HA 0.979 5.097 4.120 -0.005 0.000 0.314 281 V C -0.781 175.293 176.094 -0.034 0.000 1.117 281 V CA -0.985 61.249 62.300 -0.110 0.000 1.014 281 V CB 1.331 33.023 31.823 -0.217 0.000 1.057 281 V HN 0.849 nan 8.190 nan 0.000 0.438 282 F N -0.716 119.059 119.950 -0.291 0.000 2.715 282 F HA 0.877 5.402 4.527 -0.005 0.000 0.318 282 F C -0.947 174.575 175.800 -0.465 0.000 1.141 282 F CA -1.222 56.504 58.000 -0.457 0.000 0.950 282 F CB 1.847 40.226 39.000 -1.035 0.000 1.374 282 F HN 0.523 nan 8.300 nan 0.000 0.477 283 K N 0.571 120.792 120.400 -0.297 0.000 2.316 283 K HA 0.230 4.547 4.320 -0.005 0.000 0.251 283 K C -0.698 175.733 176.600 -0.281 0.000 0.934 283 K CA -0.668 55.396 56.287 -0.372 0.000 0.802 283 K CB 2.241 34.547 32.500 -0.324 0.000 1.171 283 K HN 0.878 nan 8.250 nan 0.000 0.426 284 W N 2.134 123.324 121.300 -0.183 0.000 2.402 284 W HA -0.106 4.550 4.660 -0.006 0.000 0.286 284 W C 2.127 178.363 176.519 -0.472 0.000 1.221 284 W CA 0.820 58.147 57.345 -0.029 0.000 1.257 284 W CB 0.144 29.684 29.460 0.134 0.000 1.120 284 W HN 0.694 nan 8.180 nan 0.000 0.551 285 K N -0.205 119.547 120.400 -1.081 0.000 2.097 285 K HA -0.312 4.005 4.320 -0.005 0.000 0.214 285 K C 1.693 177.842 176.600 -0.751 0.000 1.052 285 K CA 2.142 57.318 56.287 -1.853 0.000 0.932 285 K CB -0.453 31.037 32.500 -1.684 0.000 0.716 285 K HN 0.271 nan 8.250 nan 0.000 0.455 286 H N -1.632 117.344 119.070 -0.156 0.000 2.431 286 H HA -0.003 4.550 4.556 -0.005 0.000 0.295 286 H C 2.086 177.645 175.328 0.384 0.000 1.038 286 H CA 0.844 56.960 56.048 0.114 0.000 1.360 286 H CB -0.244 29.584 29.762 0.110 0.000 1.433 286 H HN 0.164 nan 8.280 nan 0.000 0.536 287 F N 0.016 120.118 119.950 0.253 0.000 2.216 287 F HA -0.204 4.320 4.527 -0.004 0.000 0.300 287 F C 2.442 178.649 175.800 0.679 0.000 1.085 287 F CA 0.402 58.610 58.000 0.348 0.000 1.326 287 F CB -0.724 38.197 39.000 -0.131 0.000 1.027 287 F HN 0.299 nan 8.300 nan 0.000 0.497 288 W N 0.965 122.652 121.300 0.645 0.000 2.388 288 W HA -0.261 4.396 4.660 -0.004 0.000 0.294 288 W C 2.402 179.192 176.519 0.451 0.000 1.212 288 W CA 1.645 59.357 57.345 0.612 0.000 1.271 288 W CB -0.209 29.611 29.460 0.600 0.000 1.126 288 W HN 0.006 nan 8.180 nan 0.000 0.535 289 K N 0.440 121.152 120.400 0.519 0.000 2.057 289 K HA -0.173 4.145 4.320 -0.005 0.000 0.207 289 K C 1.698 178.447 176.600 0.249 0.000 1.049 289 K CA 1.850 58.343 56.287 0.343 0.000 0.931 289 K CB -0.742 31.945 32.500 0.311 0.000 0.714 289 K HN -0.049 nan 8.250 nan 0.000 0.440 290 V N 1.332 121.411 119.914 0.275 0.000 2.255 290 V HA -0.272 3.845 4.120 -0.005 0.000 0.247 290 V C 2.341 178.491 176.094 0.093 0.000 1.051 290 V CA 2.021 64.414 62.300 0.156 0.000 1.018 290 V CB -0.528 31.377 31.823 0.137 0.000 0.641 290 V HN 0.402 nan 8.190 nan 0.000 0.445 291 L N -0.170 121.161 121.223 0.180 0.000 1.997 291 L HA -0.308 4.029 4.340 -0.005 0.000 0.216 291 L C 2.644 179.584 176.870 0.118 0.000 1.074 291 L CA 2.303 57.202 54.840 0.099 0.000 0.763 291 L CB -0.667 41.413 42.059 0.034 0.000 0.890 291 L HN 0.423 nan 8.230 nan 0.000 0.434 292 A N -0.573 122.284 122.820 0.061 0.000 1.883 292 A HA -0.274 4.043 4.320 -0.005 0.000 0.217 292 A C 2.007 179.656 177.584 0.109 0.000 1.186 292 A CA 1.975 54.058 52.037 0.077 0.000 0.624 292 A CB -0.606 18.453 19.000 0.097 0.000 0.822 292 A HN 0.576 nan 8.150 nan 0.000 0.444 293 E N -0.622 119.629 120.200 0.086 0.000 2.085 293 E HA -0.206 4.142 4.350 -0.005 0.000 0.194 293 E C 2.168 178.765 176.600 -0.005 0.000 0.994 293 E CA 1.219 57.646 56.400 0.045 0.000 0.801 293 E CB -0.134 29.587 29.700 0.034 0.000 0.743 293 E HN 0.539 nan 8.360 nan 0.000 0.453 294 Q N -0.695 119.083 119.800 -0.036 0.000 2.291 294 Q HA -0.078 4.259 4.340 -0.005 0.000 0.205 294 Q C 1.264 177.038 176.000 -0.377 0.000 0.970 294 Q CA 1.041 56.718 55.803 -0.209 0.000 0.876 294 Q CB 0.063 28.630 28.738 -0.285 0.000 0.935 294 Q HN 0.337 nan 8.270 nan 0.000 0.455 295 F N -0.788 119.134 119.950 -0.047 0.000 2.678 295 F HA 0.307 4.829 4.527 -0.009 0.000 0.305 295 F C 1.157 176.948 175.800 -0.016 0.000 1.090 295 F CA 0.204 58.187 58.000 -0.028 0.000 1.272 295 F CB 0.668 39.647 39.000 -0.036 0.000 1.060 295 F HN 0.077 nan 8.300 nan 0.000 0.576 296 G N 1.890 110.750 108.800 0.099 0.000 2.314 296 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.292 296 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.292 296 G C -0.551 174.396 174.900 0.079 0.000 1.059 296 G CA 0.366 45.506 45.100 0.066 0.000 0.982 296 G HN 0.301 nan 8.290 nan 0.000 0.505 297 V N -0.722 119.245 119.914 0.088 0.000 2.876 297 V HA 0.658 4.775 4.120 -0.005 0.000 0.312 297 V C 0.394 176.531 176.094 0.070 0.000 1.085 297 V CA -0.819 61.521 62.300 0.066 0.000 0.945 297 V CB 1.969 33.818 31.823 0.043 0.000 1.017 297 V HN 0.498 nan 8.190 nan 0.000 0.428 298 E N 3.516 123.757 120.200 0.068 0.000 2.360 298 E HA 0.159 4.506 4.350 -0.005 0.000 0.269 298 E C -0.710 175.971 176.600 0.134 0.000 1.022 298 E CA -0.251 56.205 56.400 0.093 0.000 0.887 298 E CB 0.831 30.579 29.700 0.080 0.000 0.990 298 E HN 0.812 nan 8.360 nan 0.000 0.426 299 C N 4.825 124.236 119.300 0.184 0.000 2.347 299 C HA 0.608 5.065 4.460 -0.005 0.000 0.353 299 C C 0.739 175.935 174.990 0.344 0.000 1.273 299 C CA -0.218 58.978 59.018 0.296 0.000 1.861 299 C CB -0.904 27.035 27.740 0.332 0.000 2.420 299 C HN 0.776 nan 8.230 nan 0.000 0.542 300 G N 5.196 114.268 108.800 0.453 0.000 2.503 300 G HA2 0.466 4.423 3.960 -0.005 0.000 0.257 300 G HA3 0.466 4.423 3.960 -0.005 0.000 0.257 300 G C -0.424 174.663 174.900 0.312 0.000 1.214 300 G CA -0.202 45.105 45.100 0.343 0.000 0.839 300 G HN 0.877 nan 8.290 nan 0.000 0.559 301 E N -0.425 119.826 120.200 0.084 0.000 2.259 301 E HA 0.199 4.546 4.350 -0.005 0.000 0.257 301 E C -1.123 175.149 176.600 -0.547 0.000 0.998 301 E CA -0.877 55.461 56.400 -0.104 0.000 0.866 301 E CB 1.609 31.340 29.700 0.051 0.000 1.220 301 E HN 0.519 nan 8.360 nan 0.000 0.415 302 Y N 1.195 120.796 120.300 -1.165 0.000 2.544 302 Y HA -0.031 4.516 4.550 -0.005 0.000 0.330 302 Y C -0.148 175.485 175.900 -0.445 0.000 1.136 302 Y CA 0.478 57.930 58.100 -1.080 0.000 1.417 302 Y CB 0.470 38.082 38.460 -1.413 0.000 1.229 302 Y HN 0.340 nan 8.280 nan 0.000 0.532 303 E N 5.940 125.550 120.200 -0.984 0.000 2.035 303 E HA 0.072 4.420 4.350 -0.005 0.000 0.271 303 E C -0.610 175.496 176.600 -0.823 0.000 0.953 303 E CA -0.628 55.377 56.400 -0.658 0.000 0.777 303 E CB 0.653 30.106 29.700 -0.411 0.000 1.104 303 E HN 0.578 nan 8.360 nan 0.000 0.408 304 E N 0.837 120.741 120.200 -0.493 0.000 2.384 304 E HA 0.048 4.395 4.350 -0.005 0.000 0.266 304 E C 0.924 177.416 176.600 -0.180 0.000 1.012 304 E CA 0.379 56.630 56.400 -0.248 0.000 0.901 304 E CB 1.191 30.873 29.700 -0.030 0.000 0.967 304 E HN 0.856 nan 8.360 nan 0.000 0.435 305 G N 1.986 110.720 108.800 -0.110 0.000 2.203 305 G HA2 -0.253 3.705 3.960 -0.005 0.000 0.263 305 G HA3 -0.253 3.705 3.960 -0.005 0.000 0.263 305 G C -0.056 174.785 174.900 -0.098 0.000 1.012 305 G CA 0.454 45.511 45.100 -0.073 0.000 0.749 305 G HN 0.361 nan 8.290 nan 0.000 0.512 306 V N 0.468 120.292 119.914 -0.151 0.000 2.569 306 V HA 0.428 4.546 4.120 -0.005 0.000 0.301 306 V C -1.129 174.864 176.094 -0.170 0.000 1.044 306 V CA -1.051 61.164 62.300 -0.143 0.000 0.874 306 V CB 1.987 33.719 31.823 -0.151 0.000 1.002 306 V HN 0.239 nan 8.190 nan 0.000 0.424 307 D N 4.941 125.264 120.400 -0.129 0.000 2.233 307 D HA 0.522 5.159 4.640 -0.005 0.000 0.240 307 D C -0.681 175.529 176.300 -0.150 0.000 1.074 307 D CA -0.028 53.890 54.000 -0.137 0.000 0.838 307 D CB 2.143 42.875 40.800 -0.113 0.000 1.124 307 D HN 0.300 nan 8.370 nan 0.000 0.475 308 L N 2.939 124.043 121.223 -0.199 0.000 2.349 308 L HA 0.382 4.720 4.340 -0.005 0.000 0.278 308 L C -0.036 176.683 176.870 -0.252 0.000 0.996 308 L CA -0.606 54.104 54.840 -0.217 0.000 0.825 308 L CB 1.537 43.449 42.059 -0.245 0.000 1.243 308 L HN 0.042 nan 8.230 nan 0.000 0.412 309 K N 2.885 123.157 120.400 -0.214 0.000 2.259 309 K HA 0.322 4.639 4.320 -0.005 0.000 0.252 309 K C 0.245 176.682 176.600 -0.271 0.000 0.936 309 K CA -0.976 55.181 56.287 -0.217 0.000 0.810 309 K CB 2.628 35.046 32.500 -0.137 0.000 1.143 309 K HN 0.290 nan 8.250 nan 0.000 0.427 310 L N 2.521 123.554 121.223 -0.317 0.000 2.042 310 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 310 L C 2.090 178.682 176.870 -0.462 0.000 1.076 310 L CA 1.851 56.414 54.840 -0.461 0.000 0.749 310 L CB -0.881 40.996 42.059 -0.304 0.000 0.893 310 L HN 0.707 nan 8.230 nan 0.000 0.432 311 Q N -0.709 118.981 119.800 -0.183 0.000 2.077 311 Q HA -0.239 4.098 4.340 -0.005 0.000 0.206 311 Q C 1.835 177.737 176.000 -0.164 0.000 0.989 311 Q CA 1.853 57.604 55.803 -0.086 0.000 0.853 311 Q CB -0.200 28.569 28.738 0.052 0.000 0.907 311 Q HN 0.551 nan 8.270 nan 0.000 0.418 312 D N 0.516 120.822 120.400 -0.157 0.000 2.077 312 D HA -0.109 4.528 4.640 -0.005 0.000 0.196 312 D C 2.038 178.235 176.300 -0.171 0.000 0.986 312 D CA 0.946 54.867 54.000 -0.132 0.000 0.829 312 D CB -0.270 40.465 40.800 -0.110 0.000 0.983 312 D HN 0.203 nan 8.370 nan 0.000 0.453 313 L N 0.183 121.273 121.223 -0.221 0.000 2.127 313 L HA -0.111 4.227 4.340 -0.005 0.000 0.211 313 L C 2.079 178.809 176.870 -0.234 0.000 1.089 313 L CA 0.775 55.500 54.840 -0.191 0.000 0.757 313 L CB -0.211 41.746 42.059 -0.171 0.000 0.899 313 L HN 0.044 nan 8.230 nan 0.000 0.434 314 M N -0.564 118.775 119.600 -0.436 0.000 2.428 314 M HA 0.060 4.538 4.480 -0.005 0.000 0.239 314 M C 0.661 176.823 176.300 -0.231 0.000 1.121 314 M CA 0.178 55.183 55.300 -0.492 0.000 1.019 314 M CB -0.465 31.348 32.600 -1.313 0.000 1.485 314 M HN 0.046 nan 8.290 nan 0.000 0.484 315 K N 1.176 121.482 120.400 -0.157 0.000 2.453 315 K HA 0.182 4.499 4.320 -0.005 0.000 0.280 315 K C 1.023 177.619 176.600 -0.006 0.000 1.045 315 K CA 1.077 57.338 56.287 -0.043 0.000 1.059 315 K CB 0.133 32.608 32.500 -0.041 0.000 0.901 315 K HN 0.519 nan 8.250 nan 0.000 0.475 316 G N 3.823 112.645 108.800 0.036 0.000 2.143 316 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.249 316 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.249 316 G C 0.485 175.425 174.900 0.067 0.000 0.981 316 G CA 0.126 45.254 45.100 0.047 0.000 0.665 316 G HN 0.644 nan 8.290 nan 0.000 0.528 317 K N 0.198 120.648 120.400 0.083 0.000 2.458 317 K HA 0.198 4.515 4.320 -0.005 0.000 0.194 317 K C 1.897 178.605 176.600 0.180 0.000 1.024 317 K CA 0.675 57.033 56.287 0.118 0.000 1.108 317 K CB 0.146 32.710 32.500 0.106 0.000 0.846 317 K HN 0.536 nan 8.250 nan 0.000 0.518 318 E N 0.684 120.983 120.200 0.166 0.000 2.049 318 E HA -0.182 4.165 4.350 -0.005 0.000 0.198 318 E C -0.960 175.753 176.600 0.187 0.000 1.007 318 E CA 1.659 58.174 56.400 0.190 0.000 0.809 318 E CB -1.103 28.680 29.700 0.138 0.000 0.749 318 E HN 0.238 nan 8.360 nan 0.000 0.450 319 P HA -0.073 nan 4.420 nan 0.000 0.219 319 P C 1.235 178.584 177.300 0.082 0.000 1.150 319 P CA 0.747 63.902 63.100 0.091 0.000 0.814 319 P CB 0.124 31.865 31.700 0.068 0.000 0.787 320 V N -0.360 119.620 119.914 0.111 0.000 2.343 320 V HA -0.207 3.911 4.120 -0.005 0.000 0.247 320 V C 2.221 178.348 176.094 0.054 0.000 1.051 320 V CA 1.535 63.888 62.300 0.089 0.000 1.036 320 V CB -1.381 30.526 31.823 0.141 0.000 0.654 320 V HN 0.288 nan 8.190 nan 0.000 0.451 321 W N 1.232 122.519 121.300 -0.022 0.000 2.358 321 W HA -0.172 4.484 4.660 -0.005 0.000 0.303 321 W C 2.286 178.779 176.519 -0.043 0.000 1.208 321 W CA 1.910 59.241 57.345 -0.024 0.000 1.274 321 W CB -0.000 29.487 29.460 0.046 0.000 1.138 321 W HN 0.361 nan 8.180 nan 0.000 0.515 322 E N 0.234 120.375 120.200 -0.098 0.000 2.077 322 E HA -0.296 4.051 4.350 -0.005 0.000 0.193 322 E C 1.983 178.444 176.600 -0.232 0.000 0.989 322 E CA 1.565 57.850 56.400 -0.193 0.000 0.800 322 E CB -0.526 29.154 29.700 -0.033 0.000 0.746 322 E HN 0.429 nan 8.360 nan 0.000 0.452 323 E N 0.978 121.075 120.200 -0.172 0.000 2.085 323 E HA -0.218 4.130 4.350 -0.005 0.000 0.194 323 E C 2.110 178.538 176.600 -0.287 0.000 0.994 323 E CA 1.007 57.308 56.400 -0.166 0.000 0.801 323 E CB -0.066 29.582 29.700 -0.086 0.000 0.743 323 E HN 0.221 nan 8.360 nan 0.000 0.453 324 I N 0.305 120.582 120.570 -0.488 0.000 2.163 324 I HA -0.276 3.891 4.170 -0.005 0.000 0.243 324 I C 2.410 178.254 176.117 -0.455 0.000 1.085 324 I CA 0.802 61.786 61.300 -0.527 0.000 1.347 324 I CB -0.210 37.442 38.000 -0.580 0.000 1.044 324 I HN 0.079 nan 8.210 nan 0.000 0.408 325 V N 0.793 120.334 119.914 -0.621 0.000 2.343 325 V HA -0.267 3.850 4.120 -0.005 0.000 0.247 325 V C 2.573 178.521 176.094 -0.244 0.000 1.051 325 V CA 1.843 63.858 62.300 -0.475 0.000 1.036 325 V CB -0.729 30.788 31.823 -0.511 0.000 0.654 325 V HN 0.369 nan 8.190 nan 0.000 0.451 326 R N -0.276 120.101 120.500 -0.206 0.000 2.075 326 R HA -0.135 4.202 4.340 -0.005 0.000 0.232 326 R C 2.280 178.530 176.300 -0.084 0.000 1.126 326 R CA 1.528 57.559 56.100 -0.115 0.000 0.963 326 R CB -0.273 29.975 30.300 -0.087 0.000 0.858 326 R HN 0.593 nan 8.270 nan 0.000 0.435 327 E N 0.188 120.336 120.200 -0.087 0.000 2.204 327 E HA -0.072 4.275 4.350 -0.005 0.000 0.194 327 E C 0.803 177.382 176.600 -0.033 0.000 0.989 327 E CA 0.676 57.054 56.400 -0.036 0.000 0.824 327 E CB 0.132 29.837 29.700 0.009 0.000 0.756 327 E HN 0.337 nan 8.360 nan 0.000 0.477 328 N N -0.275 118.388 118.700 -0.062 0.000 2.234 328 N HA 0.061 4.798 4.740 -0.005 0.000 0.227 328 N C 0.221 175.706 175.510 -0.042 0.000 1.151 328 N CA 0.482 53.507 53.050 -0.041 0.000 0.865 328 N CB 1.599 40.063 38.487 -0.038 0.000 1.066 328 N HN 0.095 nan 8.380 nan 0.000 0.515 329 G N 1.728 110.499 108.800 -0.049 0.000 2.366 329 G HA2 -0.263 3.695 3.960 -0.005 0.000 0.299 329 G HA3 -0.263 3.695 3.960 -0.005 0.000 0.299 329 G C -0.157 174.727 174.900 -0.026 0.000 1.020 329 G CA 0.138 45.218 45.100 -0.034 0.000 1.026 329 G HN 0.131 nan 8.290 nan 0.000 0.512 330 L N 0.103 121.296 121.223 -0.050 0.000 2.439 330 L HA 0.519 4.856 4.340 -0.005 0.000 0.259 330 L C 1.488 178.365 176.870 0.011 0.000 1.129 330 L CA -0.255 54.573 54.840 -0.021 0.000 0.803 330 L CB 0.544 42.553 42.059 -0.083 0.000 1.161 330 L HN 0.211 nan 8.230 nan 0.000 0.462 331 T N 3.858 118.456 114.554 0.073 0.000 2.866 331 T HA 0.057 4.404 4.350 -0.005 0.000 0.293 331 T C -2.251 172.498 174.700 0.083 0.000 1.005 331 T CA -0.291 61.872 62.100 0.105 0.000 1.162 331 T CB -0.124 68.851 68.868 0.179 0.000 0.968 331 T HN 0.369 nan 8.240 nan 0.000 0.530 332 P HA 0.143 nan 4.420 nan 0.000 0.260 332 P C -0.048 177.309 177.300 0.095 0.000 1.651 332 P CA -0.399 62.729 63.100 0.047 0.000 1.139 332 P CB -0.367 31.352 31.700 0.031 0.000 1.756 333 T N 0.744 115.400 114.554 0.170 0.000 2.943 333 T HA 0.463 4.810 4.350 -0.005 0.000 0.284 333 T C 0.086 174.974 174.700 0.313 0.000 1.015 333 T CA -0.961 61.282 62.100 0.239 0.000 1.042 333 T CB 1.581 70.642 68.868 0.323 0.000 1.055 333 T HN -0.009 nan 8.240 nan 0.000 0.500 334 K N 1.742 122.256 120.400 0.190 0.000 2.110 334 K HA 0.327 4.644 4.320 -0.005 0.000 0.263 334 K C 1.215 177.873 176.600 0.096 0.000 0.975 334 K CA -0.871 55.524 56.287 0.180 0.000 0.895 334 K CB 1.810 34.354 32.500 0.073 0.000 1.060 334 K HN 0.599 nan 8.250 nan 0.000 0.448 335 L N 2.519 123.796 121.223 0.090 0.000 2.043 335 L HA -0.270 4.067 4.340 -0.005 0.000 0.212 335 L C 2.115 178.844 176.870 -0.236 0.000 1.075 335 L CA 2.008 56.737 54.840 -0.186 0.000 0.752 335 L CB -0.119 41.948 42.059 0.013 0.000 0.891 335 L HN 0.665 nan 8.230 nan 0.000 0.432 336 K N -1.596 118.732 120.400 -0.120 0.000 2.362 336 K HA -0.147 4.170 4.320 -0.005 0.000 0.200 336 K C 1.180 177.657 176.600 -0.205 0.000 1.046 336 K CA 1.486 57.678 56.287 -0.160 0.000 0.952 336 K CB -0.167 32.294 32.500 -0.066 0.000 0.753 336 K HN 0.277 nan 8.250 nan 0.000 0.466 337 D N 0.801 121.091 120.400 -0.182 0.000 2.305 337 D HA -0.045 4.592 4.640 -0.005 0.000 0.206 337 D C 1.777 177.939 176.300 -0.230 0.000 0.974 337 D CA 1.170 55.061 54.000 -0.182 0.000 0.871 337 D CB 0.755 41.468 40.800 -0.145 0.000 0.947 337 D HN 0.317 nan 8.370 nan 0.000 0.516 338 V N -3.018 116.712 119.914 -0.307 0.000 3.572 338 V HA 0.441 4.558 4.120 -0.005 0.000 0.260 338 V C 1.185 176.943 176.094 -0.560 0.000 1.324 338 V CA 0.246 62.335 62.300 -0.352 0.000 1.068 338 V CB 0.482 32.145 31.823 -0.267 0.000 0.837 338 V HN -0.014 nan 8.190 nan 0.000 0.450 339 G N 2.240 110.541 108.800 -0.832 0.000 3.005 339 G HA2 0.533 4.490 3.960 -0.005 0.000 0.342 339 G HA3 0.533 4.490 3.960 -0.005 0.000 0.342 339 G C -0.100 173.780 174.900 -1.699 0.000 1.101 339 G CA -0.292 43.848 45.100 -1.600 0.000 1.225 339 G HN 0.202 nan 8.290 nan 0.000 0.462 340 I N 2.556 122.534 120.570 -0.988 0.000 2.204 340 I HA 0.159 4.326 4.170 -0.005 0.000 0.291 340 I C 0.675 176.476 176.117 -0.527 0.000 1.153 340 I CA -1.133 59.775 61.300 -0.653 0.000 1.546 340 I CB -0.905 36.821 38.000 -0.456 0.000 1.490 340 I HN 0.629 nan 8.210 nan 0.000 0.697 341 W N 2.807 124.021 121.300 -0.143 0.000 2.363 341 W HA -0.166 4.491 4.660 -0.005 0.000 0.296 341 W C 2.314 178.763 176.519 -0.116 0.000 1.212 341 W CA 0.239 57.504 57.345 -0.133 0.000 1.260 341 W CB -0.492 28.925 29.460 -0.071 0.000 1.131 341 W HN 0.582 nan 8.180 nan 0.000 0.530 342 W N -0.201 121.186 121.300 0.145 0.000 2.363 342 W HA -0.208 4.450 4.660 -0.004 0.000 0.296 342 W C 1.794 178.346 176.519 0.055 0.000 1.212 342 W CA 0.821 58.202 57.345 0.062 0.000 1.260 342 W CB -1.859 27.609 29.460 0.012 0.000 1.131 342 W HN -0.008 nan 8.180 nan 0.000 0.530 343 F N 2.843 122.066 119.950 -1.211 0.000 2.128 343 F HA 0.152 4.675 4.527 -0.005 0.000 0.295 343 F C 2.636 178.171 175.800 -0.442 0.000 1.100 343 F CA 2.404 59.690 58.000 -1.190 0.000 1.260 343 F CB -0.963 37.162 39.000 -1.457 0.000 1.009 343 F HN -0.105 nan 8.300 nan 0.000 0.476 344 G N -0.153 108.408 108.800 -0.398 0.000 2.442 344 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.219 344 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.219 344 G C 1.375 176.108 174.900 -0.279 0.000 1.141 344 G CA 1.128 46.036 45.100 -0.320 0.000 0.763 344 G HN 0.330 nan 8.290 nan 0.000 0.554 345 D N -0.197 120.098 120.400 -0.175 0.000 2.178 345 D HA -0.056 4.581 4.640 -0.005 0.000 0.202 345 D C 2.551 178.788 176.300 -0.105 0.000 0.974 345 D CA 0.405 54.322 54.000 -0.138 0.000 0.841 345 D CB -0.251 40.519 40.800 -0.050 0.000 0.953 345 D HN 0.171 nan 8.370 nan 0.000 0.478 346 V N 0.629 120.492 119.914 -0.086 0.000 2.427 346 V HA -0.154 3.963 4.120 -0.005 0.000 0.248 346 V C 2.160 178.245 176.094 -0.015 0.000 1.051 346 V CA 0.995 63.311 62.300 0.026 0.000 1.048 346 V CB -0.078 31.813 31.823 0.113 0.000 0.666 346 V HN 0.108 nan 8.190 nan 0.000 0.456 347 I N -0.722 119.730 120.570 -0.196 0.000 2.188 347 I HA -0.176 3.991 4.170 -0.005 0.000 0.237 347 I C 2.185 178.223 176.117 -0.131 0.000 1.073 347 I CA 1.508 62.719 61.300 -0.147 0.000 1.359 347 I CB -0.289 37.560 38.000 -0.252 0.000 1.083 347 I HN 0.201 nan 8.210 nan 0.000 0.412 348 L N 0.534 121.603 121.223 -0.257 0.000 2.275 348 L HA -0.063 4.274 4.340 -0.005 0.000 0.215 348 L C 2.261 178.989 176.870 -0.237 0.000 1.119 348 L CA 1.042 55.677 54.840 -0.341 0.000 0.790 348 L CB -0.797 40.926 42.059 -0.559 0.000 0.919 348 L HN 0.333 nan 8.230 nan 0.000 0.443 349 G N -0.902 107.794 108.800 -0.173 0.000 2.985 349 G HA2 0.004 3.961 3.960 -0.005 0.000 0.209 349 G HA3 0.004 3.961 3.960 -0.005 0.000 0.209 349 G C 0.478 175.353 174.900 -0.042 0.000 1.165 349 G CA -0.103 44.932 45.100 -0.108 0.000 0.776 349 G HN 0.220 nan 8.290 nan 0.000 0.541 350 N N -0.096 118.580 118.700 -0.039 0.000 2.321 350 N HA 0.194 4.931 4.740 -0.005 0.000 0.290 350 N C -1.101 174.347 175.510 -0.103 0.000 1.212 350 N CA -0.596 52.429 53.050 -0.041 0.000 0.767 350 N CB 2.065 40.547 38.487 -0.009 0.000 1.494 350 N HN 0.155 nan 8.380 nan 0.000 0.479 351 E N 0.394 120.472 120.200 -0.204 0.000 2.392 351 E HA 0.042 4.389 4.350 -0.005 0.000 0.264 351 E C -0.602 175.630 176.600 -0.614 0.000 1.024 351 E CA -0.143 56.017 56.400 -0.401 0.000 0.903 351 E CB 0.770 30.151 29.700 -0.531 0.000 0.963 351 E HN 0.412 nan 8.360 nan 0.000 0.432 352 C N 6.388 125.413 119.300 -0.458 0.000 2.394 352 C HA 0.390 4.848 4.460 -0.005 0.000 0.362 352 C C -0.705 173.991 174.990 -0.490 0.000 1.268 352 C CA -0.591 58.217 59.018 -0.351 0.000 1.828 352 C CB -1.399 26.244 27.740 -0.162 0.000 2.442 352 C HN 0.570 nan 8.230 nan 0.000 0.549 353 F N 6.797 126.757 119.950 0.017 0.000 2.404 353 F HA 0.494 5.019 4.527 -0.004 0.000 0.354 353 F C 0.552 176.271 175.800 -0.135 0.000 1.122 353 F CA -0.689 57.263 58.000 -0.080 0.000 1.080 353 F CB 0.686 39.666 39.000 -0.034 0.000 1.131 353 F HN 0.323 nan 8.300 nan 0.000 0.471 354 L N 3.184 124.359 121.223 -0.081 0.000 2.453 354 L HA 0.277 4.614 4.340 -0.005 0.000 0.261 354 L C -0.017 176.740 176.870 -0.188 0.000 1.179 354 L CA -0.608 54.168 54.840 -0.106 0.000 0.813 354 L CB 0.474 42.458 42.059 -0.125 0.000 1.110 354 L HN 0.598 nan 8.230 nan 0.000 0.466 355 D N -0.165 120.210 120.400 -0.042 0.000 2.506 355 D HA 0.373 5.010 4.640 -0.005 0.000 0.254 355 D C -0.710 175.566 176.300 -0.040 0.000 1.089 355 D CA -0.614 53.375 54.000 -0.017 0.000 1.050 355 D CB 1.736 42.611 40.800 0.124 0.000 1.221 355 D HN 0.322 nan 8.370 nan 0.000 0.589 356 S N -0.550 115.136 115.700 -0.025 0.000 2.472 356 S HA 0.389 4.856 4.470 -0.005 0.000 0.303 356 S C 0.396 175.022 174.600 0.044 0.000 1.099 356 S CA -0.758 57.438 58.200 -0.007 0.000 1.077 356 S CB 0.663 63.851 63.200 -0.020 0.000 1.031 356 S HN 0.436 nan 8.310 nan 0.000 0.487 357 M N 3.878 123.507 119.600 0.049 0.000 2.431 357 M HA 0.188 4.665 4.480 -0.005 0.000 0.237 357 M C 1.017 177.375 176.300 0.098 0.000 1.130 357 M CA 0.075 55.426 55.300 0.085 0.000 1.002 357 M CB -1.257 31.391 32.600 0.080 0.000 1.524 357 M HN 0.608 nan 8.290 nan 0.000 0.482 358 N N 1.535 120.282 118.700 0.079 0.000 2.061 358 N HA -0.207 4.531 4.740 -0.005 0.000 0.193 358 N C 1.624 177.226 175.510 0.153 0.000 1.030 358 N CA 1.301 54.402 53.050 0.086 0.000 0.856 358 N CB -0.190 38.334 38.487 0.061 0.000 1.023 358 N HN 0.433 nan 8.380 nan 0.000 0.424 359 K N 0.680 121.203 120.400 0.206 0.000 2.025 359 K HA 0.010 4.327 4.320 -0.005 0.000 0.207 359 K C 2.068 178.935 176.600 0.445 0.000 1.049 359 K CA 1.116 57.606 56.287 0.339 0.000 0.933 359 K CB -0.007 32.670 32.500 0.295 0.000 0.714 359 K HN -0.003 nan 8.250 nan 0.000 0.438 360 S N 1.135 117.038 115.700 0.339 0.000 2.365 360 S HA -0.165 4.302 4.470 -0.005 0.000 0.225 360 S C 1.726 176.353 174.600 0.044 0.000 1.039 360 S CA 1.610 59.857 58.200 0.079 0.000 1.033 360 S CB -0.160 63.080 63.200 0.066 0.000 0.887 360 S HN 0.350 nan 8.310 nan 0.000 0.447 361 K N 0.741 121.198 120.400 0.095 0.000 2.097 361 K HA -0.070 4.247 4.320 -0.005 0.000 0.205 361 K C 2.156 178.792 176.600 0.060 0.000 1.050 361 K CA 1.201 57.511 56.287 0.038 0.000 0.938 361 K CB -0.152 32.364 32.500 0.026 0.000 0.718 361 K HN 0.420 nan 8.250 nan 0.000 0.442 362 E N -0.085 120.198 120.200 0.138 0.000 2.150 362 E HA -0.131 4.216 4.350 -0.005 0.000 0.193 362 E C 1.556 178.194 176.600 0.064 0.000 0.985 362 E CA 0.799 57.260 56.400 0.102 0.000 0.814 362 E CB 0.046 29.837 29.700 0.151 0.000 0.752 362 E HN 0.411 nan 8.360 nan 0.000 0.466 363 H N -1.364 117.808 119.070 0.171 0.000 2.539 363 H HA 0.134 4.687 4.556 -0.005 0.000 0.267 363 H C 1.057 176.591 175.328 0.344 0.000 0.982 363 H CA 0.679 56.899 56.048 0.287 0.000 1.146 363 H CB 1.041 31.126 29.762 0.538 0.000 1.382 363 H HN 0.355 nan 8.280 nan 0.000 0.577 364 G N 0.988 109.912 108.800 0.207 0.000 2.192 364 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.193 364 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.193 364 G C -0.200 174.606 174.900 -0.157 0.000 0.999 364 G CA -0.434 44.731 45.100 0.108 0.000 0.659 364 G HN 0.287 nan 8.290 nan 0.000 0.503 365 F N 2.408 121.926 119.950 -0.719 0.000 2.375 365 F HA 0.647 5.171 4.527 -0.005 0.000 0.362 365 F C 1.112 176.650 175.800 -0.436 0.000 1.129 365 F CA -0.888 56.502 58.000 -1.015 0.000 1.154 365 F CB 0.422 38.375 39.000 -1.746 0.000 1.205 365 F HN -0.041 nan 8.300 nan 0.000 0.513 366 L N 6.017 126.854 121.223 -0.644 0.000 2.769 366 L HA 0.311 4.649 4.340 -0.005 0.000 0.240 366 L C 1.316 177.957 176.870 -0.382 0.000 1.163 366 L CA -0.297 54.325 54.840 -0.364 0.000 0.962 366 L CB -0.482 41.455 42.059 -0.203 0.000 1.258 366 L HN 0.698 nan 8.230 nan 0.000 0.513 367 G N 0.904 109.122 108.800 -0.971 0.000 2.544 367 G HA2 0.305 4.262 3.960 -0.005 0.000 0.242 367 G HA3 0.305 4.262 3.960 -0.005 0.000 0.242 367 G C -0.732 174.147 174.900 -0.035 0.000 1.247 367 G CA 0.046 44.782 45.100 -0.606 0.000 0.840 367 G HN 0.199 nan 8.290 nan 0.000 0.578 368 F N -0.472 119.425 119.950 -0.089 0.000 2.741 368 F HA 0.853 5.377 4.527 -0.005 0.000 0.313 368 F C -0.905 174.911 175.800 0.027 0.000 1.153 368 F CA -1.716 56.283 58.000 -0.001 0.000 0.931 368 F CB 1.514 40.495 39.000 -0.031 0.000 1.335 368 F HN 0.394 nan 8.300 nan 0.000 0.460 369 R N 1.544 122.135 120.500 0.151 0.000 2.651 369 R HA 0.292 4.629 4.340 -0.005 0.000 0.278 369 R C -1.564 174.873 176.300 0.229 0.000 1.010 369 R CA -0.977 55.159 56.100 0.060 0.000 0.896 369 R CB 1.852 32.192 30.300 0.066 0.000 1.211 369 R HN 0.853 nan 8.270 nan 0.000 0.456 370 N N 0.947 119.764 118.700 0.195 0.000 2.416 370 N HA 0.006 4.743 4.740 -0.005 0.000 0.265 370 N C 0.137 175.716 175.510 0.116 0.000 1.195 370 N CA 0.493 53.641 53.050 0.163 0.000 0.943 370 N CB 0.818 39.386 38.487 0.135 0.000 1.115 370 N HN 0.376 nan 8.380 nan 0.000 0.481 371 S N 3.729 119.504 115.700 0.126 0.000 2.383 371 S HA -0.120 4.347 4.470 -0.005 0.000 0.227 371 S C 1.650 176.304 174.600 0.090 0.000 1.026 371 S CA 0.814 59.066 58.200 0.087 0.000 0.981 371 S CB 0.066 63.287 63.200 0.036 0.000 0.818 371 S HN 0.685 nan 8.310 nan 0.000 0.472 372 K N 1.499 121.973 120.400 0.123 0.000 2.002 372 K HA -0.136 4.181 4.320 -0.005 0.000 0.209 372 K C 1.671 178.232 176.600 -0.064 0.000 1.048 372 K CA 1.533 57.748 56.287 -0.121 0.000 0.930 372 K CB -0.200 32.323 32.500 0.038 0.000 0.714 372 K HN 0.160 nan 8.250 nan 0.000 0.438 373 N N 0.874 119.573 118.700 -0.002 0.000 2.104 373 N HA -0.168 4.569 4.740 -0.005 0.000 0.190 373 N C 1.681 177.180 175.510 -0.017 0.000 1.024 373 N CA 1.518 54.556 53.050 -0.020 0.000 0.853 373 N CB -0.573 37.907 38.487 -0.012 0.000 1.008 373 N HN 0.331 nan 8.380 nan 0.000 0.424 374 A N 0.685 123.530 122.820 0.042 0.000 1.902 374 A HA -0.147 4.170 4.320 -0.005 0.000 0.217 374 A C 2.103 179.854 177.584 0.279 0.000 1.181 374 A CA 1.019 53.113 52.037 0.095 0.000 0.623 374 A CB -0.968 18.168 19.000 0.226 0.000 0.818 374 A HN 0.254 nan 8.150 nan 0.000 0.443 375 F N 0.922 120.959 119.950 0.145 0.000 2.065 375 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 375 F C 2.016 177.885 175.800 0.115 0.000 1.112 375 F CA 1.500 59.639 58.000 0.231 0.000 1.212 375 F CB -0.638 38.268 39.000 -0.157 0.000 0.975 375 F HN 0.207 nan 8.300 nan 0.000 0.476 376 I N -0.637 119.881 120.570 -0.086 0.000 2.208 376 I HA -0.346 3.821 4.170 -0.005 0.000 0.245 376 I C 2.767 178.800 176.117 -0.140 0.000 1.097 376 I CA 1.641 62.819 61.300 -0.203 0.000 1.363 376 I CB -0.874 37.029 38.000 -0.162 0.000 1.051 376 I HN 0.245 nan 8.210 nan 0.000 0.413 377 S N 0.174 115.786 115.700 -0.145 0.000 2.370 377 S HA -0.220 4.247 4.470 -0.005 0.000 0.226 377 S C 1.827 176.286 174.600 -0.235 0.000 1.033 377 S CA 1.364 59.407 58.200 -0.261 0.000 1.011 377 S CB -0.457 62.487 63.200 -0.426 0.000 0.852 377 S HN 0.519 nan 8.310 nan 0.000 0.457 378 W N 0.992 122.345 121.300 0.089 0.000 2.453 378 W HA 0.238 4.895 4.660 -0.006 0.000 0.289 378 W C 2.151 178.740 176.519 0.117 0.000 1.215 378 W CA -0.117 57.316 57.345 0.147 0.000 1.297 378 W CB -0.240 29.371 29.460 0.252 0.000 1.113 378 W HN 0.273 nan 8.180 nan 0.000 0.551 379 I N 0.442 121.139 120.570 0.212 0.000 2.163 379 I HA -0.326 3.841 4.170 -0.005 0.000 0.243 379 I C 1.960 178.110 176.117 0.056 0.000 1.085 379 I CA 1.433 62.789 61.300 0.092 0.000 1.347 379 I CB -0.594 37.329 38.000 -0.129 0.000 1.044 379 I HN -0.096 nan 8.210 nan 0.000 0.408 380 D N 0.752 121.137 120.400 -0.026 0.000 2.149 380 D HA -0.219 4.419 4.640 -0.005 0.000 0.198 380 D C 2.083 178.395 176.300 0.020 0.000 0.990 380 D CA 1.257 55.228 54.000 -0.048 0.000 0.839 380 D CB -0.176 40.565 40.800 -0.098 0.000 0.948 380 D HN 0.309 nan 8.370 nan 0.000 0.460 381 K N 0.509 120.952 120.400 0.072 0.000 2.062 381 K HA -0.030 4.287 4.320 -0.005 0.000 0.205 381 K C 2.054 178.773 176.600 0.200 0.000 1.051 381 K CA 1.034 57.370 56.287 0.083 0.000 0.941 381 K CB -0.028 32.498 32.500 0.042 0.000 0.719 381 K HN -0.005 nan 8.250 nan 0.000 0.440 382 A N 1.471 124.513 122.820 0.370 0.000 1.948 382 A HA -0.239 4.078 4.320 -0.005 0.000 0.220 382 A C 1.832 179.622 177.584 0.344 0.000 1.177 382 A CA 1.911 54.234 52.037 0.477 0.000 0.636 382 A CB -0.359 18.897 19.000 0.426 0.000 0.815 382 A HN 0.334 nan 8.150 nan 0.000 0.449 383 K N -0.708 119.815 120.400 0.205 0.000 2.116 383 K HA 0.157 4.474 4.320 -0.005 0.000 0.203 383 K C 2.304 178.957 176.600 0.088 0.000 1.052 383 K CA 0.832 57.193 56.287 0.123 0.000 0.952 383 K CB -0.235 32.270 32.500 0.008 0.000 0.729 383 K HN 0.406 nan 8.250 nan 0.000 0.446 384 A N 0.519 123.376 122.820 0.062 0.000 1.930 384 A HA -0.135 4.182 4.320 -0.005 0.000 0.217 384 A C 1.439 178.957 177.584 -0.110 0.000 1.175 384 A CA 1.165 53.174 52.037 -0.046 0.000 0.627 384 A CB -0.595 18.353 19.000 -0.087 0.000 0.815 384 A HN 0.310 nan 8.150 nan 0.000 0.443 385 Y N -0.372 119.935 120.300 0.013 0.000 2.471 385 Y HA 0.124 4.671 4.550 -0.005 0.000 0.286 385 Y C 0.445 176.437 175.900 0.154 0.000 1.188 385 Y CA 0.452 58.604 58.100 0.086 0.000 1.286 385 Y CB -0.107 38.440 38.460 0.145 0.000 1.072 385 Y HN 0.293 nan 8.280 nan 0.000 0.517 386 K N -0.521 120.005 120.400 0.211 0.000 3.071 386 K HA -0.234 4.083 4.320 -0.005 0.000 0.265 386 K C 0.424 177.166 176.600 0.236 0.000 1.060 386 K CA 0.301 56.692 56.287 0.173 0.000 0.767 386 K CB -1.493 31.066 32.500 0.099 0.000 1.241 386 K HN 0.337 nan 8.250 nan 0.000 0.486 387 I N -0.365 120.403 120.570 0.329 0.000 2.333 387 I HA -0.079 4.088 4.170 -0.005 0.000 0.246 387 I C 1.501 177.864 176.117 0.410 0.000 1.106 387 I CA 1.284 62.800 61.300 0.361 0.000 1.411 387 I CB -0.726 37.495 38.000 0.368 0.000 1.082 387 I HN 0.225 nan 8.210 nan 0.000 0.420 388 V N -2.227 117.912 119.914 0.375 0.000 3.102 388 V HA 0.661 4.778 4.120 -0.005 0.000 0.312 388 V C -2.815 173.443 176.094 0.273 0.000 1.135 388 V CA -1.944 60.603 62.300 0.411 0.000 1.022 388 V CB 1.443 33.573 31.823 0.513 0.000 1.056 388 V HN -0.129 nan 8.190 nan 0.000 0.436 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.190 63.100 0.150 0.000 0.800 389 P CB 0.000 31.778 31.700 0.130 0.000 0.726