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 2zfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASLNDFLSSV LPVSEQFEYL SLQSIPLETH AVVTPNKDDK RVPKSTIKTQ DATA SEQUENCE HFFSLFHQGK VFFSLEVYVY VTLWDEADAE RLIFVSKADT NGYCNTRVSV DATA SEQUENCE RDITKIILEF ILSIDPNYYL QKVKPAIRSY KKISPELISA ASXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXLYLSFT CPREILTKIC LFTRPASQYL DATA SEQUENCE FPDSSKNSKK HILNGEELXK WWGFILDRLL IECFQNDTQA KLRIPGEDPA DATA SEQUENCE RVRSYLRGXK YPLWQVGDIF TSKENSLAVY NIPLFPDDPX ARFIHQLAEE DATA SEQUENCE DRLLKVSLSS FWIELQERQE FKLSVTSSVX GISGYSLATP SLFPSSADVI DATA SEQUENCE VPKSRKQFRA IKKYITGEEY DTEEGAIEAF TNIRDFLLLR XATNLQSLTG DATA SEQUENCE KREH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.496 177.584 -0.147 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 2 S N -2.018 113.788 115.700 0.177 0.000 3.588 2 S HA -0.158 4.314 4.470 0.002 0.000 0.852 2 S C 0.730 175.502 174.600 0.286 0.000 1.287 2 S CA 0.516 58.862 58.200 0.243 0.000 0.783 2 S CB -0.834 62.450 63.200 0.140 0.000 0.441 2 S HN 1.663 nan 8.310 nan 0.000 0.323 3 L N 1.776 122.975 121.223 -0.041 0.000 2.081 3 L HA -0.163 4.178 4.340 0.002 0.000 0.212 3 L C 2.390 179.139 176.870 -0.202 0.000 1.080 3 L CA 2.637 57.188 54.840 -0.481 0.000 0.754 3 L CB -1.293 40.105 42.059 -1.103 0.000 0.893 3 L HN 0.865 nan 8.230 nan 0.000 0.433 4 N N -0.112 118.592 118.700 0.006 0.000 2.036 4 N HA -0.235 4.506 4.740 0.002 0.000 0.195 4 N C 1.478 177.023 175.510 0.058 0.000 1.037 4 N CA 1.950 55.076 53.050 0.127 0.000 0.855 4 N CB -0.229 38.387 38.487 0.215 0.000 1.033 4 N HN 0.435 nan 8.380 nan 0.000 0.423 5 D N -0.016 120.400 120.400 0.026 0.000 2.106 5 D HA -0.165 4.477 4.640 0.002 0.000 0.191 5 D C 1.979 178.213 176.300 -0.109 0.000 0.997 5 D CA 1.010 54.967 54.000 -0.072 0.000 0.834 5 D CB -0.751 39.944 40.800 -0.174 0.000 0.956 5 D HN 0.316 nan 8.370 nan 0.000 0.448 6 F N 0.721 120.641 119.950 -0.050 0.000 2.031 6 F HA -0.122 4.406 4.527 0.002 0.000 0.295 6 F C 2.607 178.335 175.800 -0.120 0.000 1.133 6 F CA 0.778 58.735 58.000 -0.071 0.000 1.188 6 F CB -0.584 38.380 39.000 -0.060 0.000 0.974 6 F HN -0.091 nan 8.300 nan 0.000 0.473 7 L N -0.727 120.505 121.223 0.016 0.000 1.990 7 L HA -0.307 4.035 4.340 0.002 0.000 0.213 7 L C 2.508 179.342 176.870 -0.059 0.000 1.072 7 L CA 1.629 56.416 54.840 -0.088 0.000 0.755 7 L CB -0.928 41.045 42.059 -0.143 0.000 0.889 7 L HN 0.096 nan 8.230 nan 0.000 0.432 8 S N -0.312 115.381 115.700 -0.011 0.000 2.420 8 S HA -0.184 4.287 4.470 0.002 0.000 0.237 8 S C 2.060 176.643 174.600 -0.029 0.000 1.023 8 S CA 1.550 59.752 58.200 0.004 0.000 0.991 8 S CB -0.295 62.925 63.200 0.034 0.000 0.792 8 S HN 0.656 nan 8.310 nan 0.000 0.488 9 S N 0.952 116.627 115.700 -0.042 0.000 2.489 9 S HA 0.005 4.476 4.470 0.002 0.000 0.228 9 S C 1.577 176.143 174.600 -0.057 0.000 0.995 9 S CA 0.710 58.879 58.200 -0.051 0.000 0.934 9 S CB -0.297 62.867 63.200 -0.061 0.000 0.771 9 S HN 0.519 nan 8.310 nan 0.000 0.522 10 V N -2.099 117.771 119.914 -0.072 0.000 3.528 10 V HA 0.518 4.640 4.120 0.002 0.000 0.294 10 V C 0.209 176.224 176.094 -0.132 0.000 1.404 10 V CA -0.476 61.768 62.300 -0.094 0.000 1.065 10 V CB -0.547 31.215 31.823 -0.102 0.000 0.904 10 V HN 0.348 nan 8.190 nan 0.000 0.435 11 L N 2.472 123.608 121.223 -0.145 0.000 2.343 11 L HA 0.550 4.891 4.340 0.002 0.000 0.275 11 L C -2.213 174.618 176.870 -0.064 0.000 1.056 11 L CA -2.079 52.632 54.840 -0.215 0.000 0.804 11 L CB 1.792 43.610 42.059 -0.400 0.000 1.203 11 L HN 0.020 nan 8.230 nan 0.000 0.440 12 P HA 0.004 nan 4.420 nan 0.000 0.268 12 P C -0.589 176.756 177.300 0.075 0.000 1.205 12 P CA -0.263 62.877 63.100 0.067 0.000 0.771 12 P CB 0.335 32.183 31.700 0.245 0.000 0.858 13 V N 1.464 121.346 119.914 -0.053 0.000 2.681 13 V HA -0.097 4.025 4.120 0.002 0.000 0.306 13 V C 1.249 177.385 176.094 0.070 0.000 1.077 13 V CA 0.722 63.014 62.300 -0.013 0.000 1.224 13 V CB -1.326 30.458 31.823 -0.064 0.000 0.879 13 V HN 0.812 nan 8.190 nan 0.000 0.494 14 S N 0.946 116.690 115.700 0.073 0.000 3.143 14 S HA -0.231 4.240 4.470 0.002 0.000 0.291 14 S C 0.327 174.989 174.600 0.102 0.000 1.294 14 S CA 1.701 59.949 58.200 0.080 0.000 1.115 14 S CB -1.476 61.759 63.200 0.059 0.000 1.318 14 S HN 0.974 nan 8.310 nan 0.000 0.685 15 E N 0.896 121.194 120.200 0.162 0.000 2.242 15 E HA 0.385 4.736 4.350 0.002 0.000 0.275 15 E C 0.101 176.798 176.600 0.161 0.000 1.002 15 E CA -0.601 55.886 56.400 0.146 0.000 0.841 15 E CB 0.582 30.402 29.700 0.200 0.000 1.109 15 E HN 0.204 nan 8.360 nan 0.000 0.394 16 Q N 1.916 121.686 119.800 -0.050 0.000 2.256 16 Q HA 0.444 4.785 4.340 0.002 0.000 0.257 16 Q C -1.049 174.809 176.000 -0.238 0.000 0.936 16 Q CA -0.217 55.581 55.803 -0.009 0.000 0.903 16 Q CB 1.171 29.890 28.738 -0.032 0.000 1.263 16 Q HN 0.373 nan 8.270 nan 0.000 0.440 17 F N 0.048 120.140 119.950 0.237 0.000 2.629 17 F HA 0.430 4.958 4.527 0.002 0.000 0.316 17 F C 0.147 176.122 175.800 0.291 0.000 1.081 17 F CA -0.819 57.375 58.000 0.323 0.000 0.954 17 F CB 1.877 41.097 39.000 0.366 0.000 1.337 17 F HN 0.370 nan 8.300 nan 0.000 0.474 18 E N -0.083 120.454 120.200 0.563 0.000 2.336 18 E HA 0.529 4.881 4.350 0.002 0.000 0.267 18 E C -1.885 175.104 176.600 0.647 0.000 0.906 18 E CA -1.012 55.647 56.400 0.431 0.000 0.781 18 E CB 3.103 32.963 29.700 0.266 0.000 1.261 18 E HN 0.513 nan 8.360 nan 0.000 0.436 19 Y N -0.513 120.049 120.300 0.437 0.000 2.524 19 Y HA 0.670 5.221 4.550 0.002 0.000 0.347 19 Y C -1.634 174.527 175.900 0.435 0.000 1.005 19 Y CA -1.527 56.856 58.100 0.471 0.000 1.025 19 Y CB 0.854 39.493 38.460 0.298 0.000 1.275 19 Y HN 0.394 nan 8.280 nan 0.000 0.460 20 L N 2.927 124.578 121.223 0.715 0.000 2.296 20 L HA 0.694 5.035 4.340 0.002 0.000 0.286 20 L C -0.534 176.621 176.870 0.475 0.000 1.023 20 L CA -0.083 55.065 54.840 0.512 0.000 0.812 20 L CB 1.610 43.986 42.059 0.529 0.000 1.223 20 L HN 0.770 nan 8.230 nan 0.000 0.421 21 S N 5.736 121.675 115.700 0.398 0.000 2.669 21 S HA 0.649 5.120 4.470 0.002 0.000 0.315 21 S C -1.098 173.569 174.600 0.112 0.000 1.106 21 S CA -0.567 57.744 58.200 0.184 0.000 1.107 21 S CB 0.422 63.817 63.200 0.324 0.000 0.990 21 S HN 0.654 nan 8.310 nan 0.000 0.471 22 L N 4.453 125.687 121.223 0.019 0.000 2.342 22 L HA 0.702 5.044 4.340 0.002 0.000 0.271 22 L C -0.655 176.348 176.870 0.222 0.000 1.008 22 L CA -0.024 54.899 54.840 0.139 0.000 0.818 22 L CB 1.871 43.979 42.059 0.083 0.000 1.296 22 L HN 0.750 nan 8.230 nan 0.000 0.427 23 Q N 2.182 122.179 119.800 0.328 0.000 2.315 23 Q HA 0.482 4.823 4.340 0.002 0.000 0.273 23 Q C -1.219 174.803 176.000 0.036 0.000 1.053 23 Q CA -0.613 55.279 55.803 0.147 0.000 0.817 23 Q CB 2.057 30.825 28.738 0.050 0.000 1.326 23 Q HN 0.865 nan 8.270 nan 0.000 0.423 24 S N 3.019 118.475 115.700 -0.406 0.000 2.624 24 S HA 0.463 4.934 4.470 0.002 0.000 0.263 24 S C 0.479 174.928 174.600 -0.251 0.000 1.287 24 S CA -0.655 57.178 58.200 -0.613 0.000 0.990 24 S CB 0.500 63.172 63.200 -0.879 0.000 0.950 24 S HN 0.595 nan 8.310 nan 0.000 0.561 25 I N 2.221 122.681 120.570 -0.183 0.000 2.416 25 I HA 0.241 4.413 4.170 0.002 0.000 0.288 25 I C -2.155 173.918 176.117 -0.073 0.000 1.051 25 I CA -2.176 59.073 61.300 -0.085 0.000 1.375 25 I CB 0.447 38.445 38.000 -0.004 0.000 1.407 25 I HN 0.425 nan 8.210 nan 0.000 0.516 26 P HA 0.028 nan 4.420 nan 0.000 0.264 26 P C -1.134 176.175 177.300 0.016 0.000 1.183 26 P CA 0.162 63.250 63.100 -0.020 0.000 0.763 26 P CB 0.390 32.108 31.700 0.029 0.000 0.807 27 L N -0.508 120.707 121.223 -0.015 0.000 2.415 27 L HA 0.606 4.948 4.340 0.002 0.000 0.256 27 L C -0.324 176.542 176.870 -0.006 0.000 1.010 27 L CA -0.958 53.888 54.840 0.009 0.000 0.826 27 L CB 1.083 43.135 42.059 -0.012 0.000 1.405 27 L HN 0.148 nan 8.230 nan 0.000 0.410 28 E N 0.289 120.499 120.200 0.017 0.000 2.354 28 E HA 0.487 4.838 4.350 0.002 0.000 0.269 28 E C -0.762 175.817 176.600 -0.036 0.000 1.036 28 E CA -0.003 56.395 56.400 -0.002 0.000 0.876 28 E CB 1.188 30.908 29.700 0.033 0.000 1.009 28 E HN 0.760 nan 8.360 nan 0.000 0.416 29 T N 1.236 115.748 114.554 -0.070 0.000 2.812 29 T HA 0.160 4.511 4.350 0.002 0.000 0.294 29 T C -0.863 173.761 174.700 -0.127 0.000 1.159 29 T CA -0.829 61.199 62.100 -0.121 0.000 1.008 29 T CB 0.727 69.487 68.868 -0.180 0.000 1.289 29 T HN 0.596 nan 8.240 nan 0.000 0.514 30 H N 0.820 119.866 119.070 -0.040 0.000 2.757 30 H HA 0.602 5.159 4.556 0.002 0.000 0.370 30 H C 0.363 175.629 175.328 -0.104 0.000 1.172 30 H CA -0.356 55.649 56.048 -0.072 0.000 1.426 30 H CB 0.232 29.945 29.762 -0.081 0.000 1.438 30 H HN 0.732 nan 8.280 nan 0.000 0.612 31 A N 2.405 125.249 122.820 0.040 0.000 2.531 31 A HA 0.082 4.404 4.320 0.002 0.000 0.236 31 A C 1.558 179.114 177.584 -0.046 0.000 1.062 31 A CA -0.061 51.936 52.037 -0.067 0.000 0.760 31 A CB 0.059 19.012 19.000 -0.077 0.000 0.995 31 A HN 0.656 nan 8.150 nan 0.000 0.501 32 V N 2.517 122.292 119.914 -0.232 0.000 2.282 32 V HA -0.176 3.946 4.120 0.002 0.000 0.249 32 V C 1.059 176.936 176.094 -0.361 0.000 1.057 32 V CA 1.862 63.915 62.300 -0.412 0.000 1.032 32 V CB -0.712 30.794 31.823 -0.528 0.000 0.645 32 V HN 0.577 nan 8.190 nan 0.000 0.447 33 V N -0.053 119.722 119.914 -0.233 0.000 2.435 33 V HA 0.260 4.382 4.120 0.002 0.000 0.290 33 V C 0.277 176.306 176.094 -0.108 0.000 1.030 33 V CA -0.591 61.584 62.300 -0.208 0.000 0.881 33 V CB 1.390 33.130 31.823 -0.139 0.000 0.983 33 V HN 0.350 nan 8.190 nan 0.000 0.445 34 T N 7.877 122.352 114.554 -0.131 0.000 2.800 34 T HA 0.076 4.427 4.350 0.002 0.000 0.283 34 T C -2.292 172.466 174.700 0.096 0.000 0.999 34 T CA -0.038 62.032 62.100 -0.050 0.000 1.176 34 T CB 0.146 68.944 68.868 -0.117 0.000 0.973 34 T HN 0.472 nan 8.240 nan 0.000 0.519 35 P HA 0.172 nan 4.420 nan 0.000 0.271 35 P C -0.450 176.906 177.300 0.094 0.000 1.216 35 P CA -0.703 62.451 63.100 0.091 0.000 0.776 35 P CB 0.423 32.155 31.700 0.052 0.000 0.881 36 N N 1.785 120.417 118.700 -0.114 0.000 2.498 36 N HA 0.163 4.905 4.740 0.002 0.000 0.287 36 N C 0.568 175.940 175.510 -0.230 0.000 1.097 36 N CA -0.572 52.190 53.050 -0.480 0.000 0.973 36 N CB 0.691 38.690 38.487 -0.813 0.000 1.153 36 N HN 0.228 nan 8.380 nan 0.000 0.472 37 K N 0.469 120.750 120.400 -0.199 0.000 2.063 37 K HA -0.144 4.178 4.320 0.002 0.000 0.208 37 K C -0.351 176.185 176.600 -0.107 0.000 1.048 37 K CA 1.585 57.809 56.287 -0.106 0.000 0.928 37 K CB -0.127 32.328 32.500 -0.074 0.000 0.713 37 K HN 0.596 nan 8.250 nan 0.000 0.442 38 D N 1.028 121.336 120.400 -0.152 0.000 2.870 38 D HA 0.027 4.668 4.640 0.002 0.000 0.241 38 D C -0.776 175.458 176.300 -0.110 0.000 1.234 38 D CA 0.260 54.190 54.000 -0.116 0.000 0.844 38 D CB 0.074 40.802 40.800 -0.119 0.000 1.051 38 D HN 0.096 nan 8.370 nan 0.000 0.469 39 D N -0.335 120.010 120.400 -0.093 0.000 2.457 39 D HA 0.210 4.851 4.640 0.002 0.000 0.240 39 D C 0.566 176.844 176.300 -0.036 0.000 1.041 39 D CA -0.721 53.237 54.000 -0.069 0.000 0.861 39 D CB 1.460 42.220 40.800 -0.067 0.000 1.394 39 D HN -0.232 nan 8.370 nan 0.000 0.473 40 K N 1.231 121.610 120.400 -0.036 0.000 2.361 40 K HA 0.195 4.517 4.320 0.002 0.000 0.196 40 K C 0.439 177.039 176.600 0.000 0.000 1.039 40 K CA 0.315 56.588 56.287 -0.022 0.000 1.001 40 K CB 0.639 33.119 32.500 -0.033 0.000 0.795 40 K HN 0.111 nan 8.250 nan 0.000 0.495 41 R N 1.239 121.743 120.500 0.007 0.000 2.502 41 R HA 0.315 4.656 4.340 0.002 0.000 0.298 41 R C -1.392 175.046 176.300 0.230 0.000 1.018 41 R CA -0.349 55.801 56.100 0.083 0.000 0.899 41 R CB 2.128 32.426 30.300 -0.002 0.000 1.181 41 R HN -0.153 nan 8.270 nan 0.000 0.444 42 V N 4.739 124.807 119.914 0.257 0.000 2.630 42 V HA 0.378 4.500 4.120 0.002 0.000 0.305 42 V C -2.035 174.200 176.094 0.235 0.000 1.046 42 V CA -2.204 60.252 62.300 0.259 0.000 0.934 42 V CB 1.968 33.853 31.823 0.104 0.000 1.003 42 V HN 0.625 nan 8.190 nan 0.000 0.451 43 P HA 0.098 nan 4.420 nan 0.000 0.266 43 P C 0.492 177.674 177.300 -0.197 0.000 1.195 43 P CA -0.104 62.729 63.100 -0.445 0.000 0.768 43 P CB 0.617 31.895 31.700 -0.703 0.000 0.838 44 K N 1.549 121.841 120.400 -0.180 0.000 2.057 44 K HA -0.025 4.297 4.320 0.002 0.000 0.206 44 K C 0.403 176.905 176.600 -0.163 0.000 1.050 44 K CA 1.183 57.407 56.287 -0.105 0.000 0.935 44 K CB 0.068 32.528 32.500 -0.066 0.000 0.715 44 K HN 0.386 nan 8.250 nan 0.000 0.439 45 S N -1.247 114.272 115.700 -0.301 0.000 2.543 45 S HA 0.336 4.807 4.470 0.002 0.000 0.274 45 S C -1.735 172.642 174.600 -0.371 0.000 1.149 45 S CA -0.921 57.088 58.200 -0.318 0.000 0.866 45 S CB 2.016 64.937 63.200 -0.465 0.000 1.111 45 S HN 0.174 nan 8.310 nan 0.000 0.457 46 T N 3.542 117.938 114.554 -0.263 0.000 2.812 46 T HA 0.628 4.979 4.350 0.002 0.000 0.282 46 T C -1.011 173.604 174.700 -0.142 0.000 0.990 46 T CA -0.290 61.682 62.100 -0.213 0.000 0.960 46 T CB 0.790 69.556 68.868 -0.170 0.000 0.948 46 T HN 0.438 nan 8.240 nan 0.000 0.438 47 I N 3.096 123.592 120.570 -0.123 0.000 2.378 47 I HA 0.455 4.627 4.170 0.002 0.000 0.291 47 I C 0.033 176.072 176.117 -0.130 0.000 0.992 47 I CA -0.485 60.759 61.300 -0.094 0.000 1.154 47 I CB 1.599 39.558 38.000 -0.068 0.000 1.315 47 I HN 0.389 nan 8.210 nan 0.000 0.448 48 K N 4.782 125.078 120.400 -0.174 0.000 2.345 48 K HA 0.756 5.078 4.320 0.002 0.000 0.255 48 K C -1.334 175.102 176.600 -0.273 0.000 0.934 48 K CA -0.320 55.751 56.287 -0.359 0.000 0.801 48 K CB 1.472 33.747 32.500 -0.375 0.000 1.137 48 K HN 0.645 nan 8.250 nan 0.000 0.424 49 T N 3.146 117.502 114.554 -0.329 0.000 2.881 49 T HA 0.166 4.517 4.350 0.002 0.000 0.290 49 T C -1.249 173.297 174.700 -0.256 0.000 1.000 49 T CA -0.581 61.362 62.100 -0.262 0.000 0.978 49 T CB 1.597 70.326 68.868 -0.231 0.000 0.997 49 T HN 0.604 nan 8.240 nan 0.000 0.443 50 Q N 2.199 121.814 119.800 -0.307 0.000 2.278 50 Q HA 0.312 4.653 4.340 0.002 0.000 0.257 50 Q C -1.154 174.666 176.000 -0.300 0.000 0.928 50 Q CA -0.562 55.005 55.803 -0.395 0.000 0.932 50 Q CB 0.557 29.032 28.738 -0.438 0.000 1.221 50 Q HN 0.698 nan 8.270 nan 0.000 0.434 51 H N 2.925 121.937 119.070 -0.096 0.000 2.488 51 H HA 0.336 4.893 4.556 0.002 0.000 0.322 51 H C -1.497 173.724 175.328 -0.179 0.000 1.078 51 H CA -0.269 55.708 56.048 -0.119 0.000 1.260 51 H CB 0.840 30.594 29.762 -0.012 0.000 1.425 51 H HN 0.477 nan 8.280 nan 0.000 0.471 52 F N 4.544 124.324 119.950 -0.283 0.000 2.493 52 F HA 0.463 4.992 4.527 0.003 0.000 0.329 52 F C -1.736 173.829 175.800 -0.391 0.000 1.126 52 F CA -0.974 56.889 58.000 -0.227 0.000 0.937 52 F CB 0.515 39.428 39.000 -0.145 0.000 1.146 52 F HN 0.365 nan 8.300 nan 0.000 0.442 53 F N 2.948 122.542 119.950 -0.594 0.000 2.522 53 F HA 0.679 5.207 4.527 0.003 0.000 0.324 53 F C -0.138 175.322 175.800 -0.567 0.000 1.077 53 F CA -0.741 57.057 58.000 -0.337 0.000 0.944 53 F CB 2.310 41.206 39.000 -0.174 0.000 1.175 53 F HN 0.278 nan 8.300 nan 0.000 0.468 54 S N 2.710 118.405 115.700 -0.007 0.000 2.571 54 S HA 0.684 5.156 4.470 0.002 0.000 0.284 54 S C -1.352 173.183 174.600 -0.108 0.000 1.128 54 S CA -0.517 57.581 58.200 -0.169 0.000 0.970 54 S CB 1.765 64.899 63.200 -0.111 0.000 1.039 54 S HN 0.349 nan 8.310 nan 0.000 0.485 55 L N 2.864 123.918 121.223 -0.281 0.000 2.331 55 L HA 0.720 5.061 4.340 0.002 0.000 0.275 55 L C -1.249 175.308 176.870 -0.521 0.000 1.022 55 L CA -0.093 54.615 54.840 -0.220 0.000 0.812 55 L CB 0.793 42.663 42.059 -0.315 0.000 1.257 55 L HN 0.607 nan 8.230 nan 0.000 0.435 56 F N 1.612 121.746 119.950 0.307 0.000 2.577 56 F HA 0.529 5.057 4.527 0.002 0.000 0.318 56 F C -0.173 176.035 175.800 0.680 0.000 1.065 56 F CA -0.691 57.578 58.000 0.449 0.000 0.929 56 F CB 1.674 40.878 39.000 0.341 0.000 1.237 56 F HN 0.380 nan 8.300 nan 0.000 0.468 57 H N 2.248 121.671 119.070 0.587 0.000 2.947 57 H HA 0.207 4.765 4.556 0.002 0.000 0.354 57 H C -0.899 174.423 175.328 -0.011 0.000 1.085 57 H CA -0.530 55.615 56.048 0.161 0.000 1.253 57 H CB 1.650 31.425 29.762 0.022 0.000 1.757 57 H HN 0.852 nan 8.280 nan 0.000 0.523 58 Q N 3.043 122.487 119.800 -0.593 0.000 2.453 58 Q HA -0.202 4.139 4.340 0.002 0.000 0.294 58 Q C 0.723 176.490 176.000 -0.389 0.000 1.295 58 Q CA 1.015 56.512 55.803 -0.511 0.000 0.853 58 Q CB -1.550 26.841 28.738 -0.578 0.000 1.193 58 Q HN 1.147 nan 8.270 nan 0.000 0.461 59 G N -0.173 108.262 108.800 -0.608 0.000 2.160 59 G HA2 -0.320 3.642 3.960 0.002 0.000 0.251 59 G HA3 -0.320 3.642 3.960 0.002 0.000 0.251 59 G C -0.189 174.351 174.900 -0.601 0.000 1.008 59 G CA 0.705 45.107 45.100 -1.163 0.000 0.724 59 G HN 0.280 nan 8.290 nan 0.000 0.514 60 K N -0.499 119.829 120.400 -0.119 0.000 2.535 60 K HA 0.555 4.877 4.320 0.002 0.000 0.250 60 K C -0.126 176.766 176.600 0.486 0.000 0.948 60 K CA -0.882 55.551 56.287 0.243 0.000 0.796 60 K CB 3.098 35.714 32.500 0.193 0.000 1.216 60 K HN 0.199 nan 8.250 nan 0.000 0.432 61 V N 4.497 124.724 119.914 0.523 0.000 2.843 61 V HA 0.167 4.288 4.120 0.002 0.000 0.305 61 V C -0.064 176.130 176.094 0.167 0.000 1.065 61 V CA 0.715 63.088 62.300 0.123 0.000 1.116 61 V CB 0.225 32.089 31.823 0.068 0.000 0.968 61 V HN 0.816 nan 8.190 nan 0.000 0.487 62 F N 4.858 124.795 119.950 -0.022 0.000 2.975 62 F HA 0.544 5.072 4.527 0.002 0.000 0.366 62 F C -0.588 175.211 175.800 -0.001 0.000 1.071 62 F CA -0.829 57.128 58.000 -0.072 0.000 1.102 62 F CB 0.014 39.059 39.000 0.075 0.000 1.176 62 F HN 0.362 nan 8.300 nan 0.000 0.545 63 F N 1.312 120.988 119.950 -0.457 0.000 2.628 63 F HA 0.756 5.285 4.527 0.003 0.000 0.309 63 F C -1.307 174.468 175.800 -0.042 0.000 1.108 63 F CA -0.771 57.129 58.000 -0.166 0.000 0.971 63 F CB 1.919 40.667 39.000 -0.418 0.000 1.279 63 F HN -0.107 nan 8.300 nan 0.000 0.441 64 S N 4.452 119.625 115.700 -0.879 0.000 2.564 64 S HA 0.853 5.324 4.470 0.002 0.000 0.274 64 S C -2.170 171.699 174.600 -1.219 0.000 1.124 64 S CA -0.630 56.950 58.200 -1.033 0.000 0.869 64 S CB 2.137 64.884 63.200 -0.754 0.000 1.105 64 S HN 0.801 nan 8.310 nan 0.000 0.472 65 L N 2.116 122.800 121.223 -0.898 0.000 2.505 65 L HA 0.600 4.942 4.340 0.002 0.000 0.266 65 L C -1.125 175.604 176.870 -0.236 0.000 0.954 65 L CA -0.068 54.521 54.840 -0.419 0.000 0.852 65 L CB 1.826 43.800 42.059 -0.143 0.000 1.282 65 L HN 0.781 nan 8.230 nan 0.000 0.403 66 E N 4.268 124.416 120.200 -0.087 0.000 2.155 66 E HA 0.691 5.042 4.350 0.002 0.000 0.264 66 E C -1.856 174.732 176.600 -0.020 0.000 0.886 66 E CA -0.624 55.788 56.400 0.019 0.000 0.752 66 E CB 1.687 31.463 29.700 0.126 0.000 1.133 66 E HN 0.540 nan 8.360 nan 0.000 0.414 67 V N 4.637 124.543 119.914 -0.014 0.000 2.823 67 V HA 0.428 4.550 4.120 0.002 0.000 0.312 67 V C -1.272 174.760 176.094 -0.103 0.000 1.072 67 V CA -0.798 61.508 62.300 0.010 0.000 0.937 67 V CB 1.627 33.561 31.823 0.186 0.000 1.013 67 V HN 0.610 nan 8.190 nan 0.000 0.430 68 Y N 1.613 121.981 120.300 0.114 0.000 2.376 68 Y HA 0.679 5.230 4.550 0.002 0.000 0.340 68 Y C -0.144 175.755 175.900 -0.003 0.000 0.965 68 Y CA -0.911 57.211 58.100 0.037 0.000 1.078 68 Y CB 2.226 40.743 38.460 0.095 0.000 1.193 68 Y HN 0.346 nan 8.280 nan 0.000 0.452 69 V N 4.366 124.248 119.914 -0.052 0.000 2.417 69 V HA 0.346 4.467 4.120 0.002 0.000 0.291 69 V C -1.092 174.802 176.094 -0.333 0.000 1.024 69 V CA -1.119 61.097 62.300 -0.141 0.000 0.861 69 V CB 0.773 32.378 31.823 -0.362 0.000 0.985 69 V HN 0.594 nan 8.190 nan 0.000 0.436 70 Y N 3.047 123.313 120.300 -0.056 0.000 2.335 70 Y HA 0.587 5.138 4.550 0.002 0.000 0.338 70 Y C 0.032 175.870 175.900 -0.104 0.000 0.977 70 Y CA -0.901 57.153 58.100 -0.077 0.000 1.114 70 Y CB 2.054 40.513 38.460 -0.002 0.000 1.182 70 Y HN 0.360 nan 8.280 nan 0.000 0.463 71 V N 3.648 123.552 119.914 -0.016 0.000 2.347 71 V HA 0.323 4.444 4.120 0.002 0.000 0.280 71 V C -0.122 175.911 176.094 -0.102 0.000 1.021 71 V CA -0.609 61.671 62.300 -0.033 0.000 0.847 71 V CB 1.230 33.036 31.823 -0.028 0.000 0.990 71 V HN 0.801 nan 8.190 nan 0.000 0.444 72 T N 7.054 121.531 114.554 -0.128 0.000 2.767 72 T HA 0.606 4.958 4.350 0.002 0.000 0.284 72 T C -0.258 174.175 174.700 -0.446 0.000 0.973 72 T CA -0.254 61.641 62.100 -0.342 0.000 0.996 72 T CB 0.724 69.343 68.868 -0.415 0.000 0.927 72 T HN 0.344 nan 8.240 nan 0.000 0.456 73 L N 3.192 124.088 121.223 -0.545 0.000 2.296 73 L HA 0.426 4.767 4.340 0.002 0.000 0.286 73 L C 0.024 176.614 176.870 -0.466 0.000 1.023 73 L CA -0.670 53.929 54.840 -0.402 0.000 0.812 73 L CB 1.596 43.429 42.059 -0.376 0.000 1.223 73 L HN 0.849 nan 8.230 nan 0.000 0.421 74 W N 0.291 121.572 121.300 -0.032 0.000 2.777 74 W HA 0.219 4.880 4.660 0.003 0.000 0.260 74 W C 0.729 177.248 176.519 -0.000 0.000 1.194 74 W CA -0.019 57.317 57.345 -0.015 0.000 1.447 74 W CB 0.455 29.914 29.460 -0.003 0.000 1.009 74 W HN 0.428 nan 8.180 nan 0.000 0.613 75 D N -1.512 119.016 120.400 0.213 0.000 3.103 75 D HA 0.048 4.689 4.640 0.002 0.000 0.337 75 D C 0.506 176.880 176.300 0.123 0.000 1.356 75 D CA -0.365 53.720 54.000 0.141 0.000 0.951 75 D CB 0.513 41.392 40.800 0.132 0.000 1.438 75 D HN -0.182 nan 8.370 nan 0.000 0.562 76 E N -0.528 119.740 120.200 0.114 0.000 2.204 76 E HA 0.054 4.405 4.350 0.002 0.000 0.194 76 E C 1.030 177.695 176.600 0.109 0.000 0.989 76 E CA 1.172 57.639 56.400 0.112 0.000 0.824 76 E CB 0.111 29.870 29.700 0.098 0.000 0.756 76 E HN 0.316 nan 8.360 nan 0.000 0.477 77 A N 0.140 123.024 122.820 0.107 0.000 2.390 77 A HA 0.094 4.415 4.320 0.002 0.000 0.232 77 A C -0.019 177.639 177.584 0.123 0.000 1.233 77 A CA -0.179 51.919 52.037 0.102 0.000 0.907 77 A CB 0.618 19.666 19.000 0.079 0.000 0.967 77 A HN -0.028 nan 8.150 nan 0.000 0.512 78 D N 0.148 120.643 120.400 0.158 0.000 2.440 78 D HA 0.685 5.326 4.640 0.002 0.000 0.252 78 D C -0.592 175.914 176.300 0.343 0.000 1.180 78 D CA 0.396 54.528 54.000 0.220 0.000 0.894 78 D CB 1.267 42.193 40.800 0.210 0.000 1.111 78 D HN 0.351 nan 8.370 nan 0.000 0.544 79 A N 2.908 125.915 122.820 0.312 0.000 2.609 79 A HA 0.800 5.121 4.320 0.002 0.000 0.291 79 A C -1.116 176.614 177.584 0.244 0.000 1.096 79 A CA -0.748 51.443 52.037 0.256 0.000 0.684 79 A CB 1.604 20.678 19.000 0.124 0.000 1.282 79 A HN 0.349 nan 8.150 nan 0.000 0.412 80 E N -0.004 120.308 120.200 0.187 0.000 2.356 80 E HA 0.524 4.875 4.350 0.002 0.000 0.275 80 E C -1.109 175.549 176.600 0.096 0.000 0.904 80 E CA -0.855 55.638 56.400 0.155 0.000 0.757 80 E CB 2.766 32.604 29.700 0.231 0.000 1.232 80 E HN 0.728 nan 8.360 nan 0.000 0.442 81 R N 1.712 122.262 120.500 0.084 0.000 2.803 81 R HA 0.785 5.126 4.340 0.002 0.000 0.276 81 R C -1.162 175.206 176.300 0.113 0.000 0.978 81 R CA -0.948 55.204 56.100 0.086 0.000 0.939 81 R CB 1.601 31.945 30.300 0.073 0.000 1.179 81 R HN 0.463 nan 8.270 nan 0.000 0.472 82 L N 2.826 124.144 121.223 0.159 0.000 2.438 82 L HA 0.533 4.874 4.340 0.002 0.000 0.270 82 L C -1.425 175.594 176.870 0.247 0.000 0.972 82 L CA -0.867 54.097 54.840 0.206 0.000 0.831 82 L CB 1.931 44.138 42.059 0.246 0.000 1.273 82 L HN 0.710 nan 8.230 nan 0.000 0.405 83 I N 5.130 125.813 120.570 0.189 0.000 2.306 83 I HA 0.202 4.373 4.170 0.002 0.000 0.288 83 I C -0.871 175.348 176.117 0.170 0.000 1.036 83 I CA -0.356 61.046 61.300 0.171 0.000 1.221 83 I CB 1.044 39.109 38.000 0.108 0.000 1.385 83 I HN 0.458 nan 8.210 nan 0.000 0.472 84 F N 8.553 128.526 119.950 0.039 0.000 2.371 84 F HA 0.399 4.927 4.527 0.002 0.000 0.363 84 F C -0.214 175.565 175.800 -0.034 0.000 1.122 84 F CA -0.784 57.117 58.000 -0.164 0.000 1.129 84 F CB 0.733 39.481 39.000 -0.420 0.000 1.173 84 F HN 0.066 nan 8.300 nan 0.000 0.489 85 V N 7.005 126.564 119.914 -0.592 0.000 2.387 85 V HA 0.116 4.237 4.120 0.002 0.000 0.260 85 V C 0.808 176.323 176.094 -0.965 0.000 1.054 85 V CA 0.466 62.424 62.300 -0.570 0.000 0.967 85 V CB 0.295 31.893 31.823 -0.376 0.000 1.036 85 V HN 0.969 nan 8.190 nan 0.000 0.481 86 S N 4.513 119.750 115.700 -0.773 0.000 2.384 86 S HA 0.240 4.711 4.470 0.002 0.000 0.217 86 S C 0.657 175.070 174.600 -0.311 0.000 1.041 86 S CA 0.519 58.307 58.200 -0.687 0.000 0.948 86 S CB 0.248 63.388 63.200 -0.101 0.000 0.872 86 S HN 0.738 nan 8.310 nan 0.000 0.512 87 K N 0.437 120.733 120.400 -0.172 0.000 2.513 87 K HA 0.688 5.009 4.320 0.002 0.000 0.251 87 K C -1.656 174.925 176.600 -0.032 0.000 0.939 87 K CA -0.454 55.735 56.287 -0.163 0.000 0.793 87 K CB 2.142 34.586 32.500 -0.092 0.000 1.241 87 K HN 0.290 nan 8.250 nan 0.000 0.431 88 A N 2.158 125.030 122.820 0.086 0.000 2.365 88 A HA 0.749 5.070 4.320 0.002 0.000 0.318 88 A C -1.347 176.302 177.584 0.109 0.000 1.091 88 A CA -0.371 51.748 52.037 0.138 0.000 0.763 88 A CB 1.346 20.640 19.000 0.490 0.000 1.248 88 A HN 0.684 nan 8.150 nan 0.000 0.442 89 D N -0.616 119.792 120.400 0.013 0.000 2.622 89 D HA 0.671 5.313 4.640 0.002 0.000 0.255 89 D C -0.805 175.687 176.300 0.319 0.000 1.246 89 D CA 0.428 54.531 54.000 0.171 0.000 0.795 89 D CB 2.147 43.039 40.800 0.153 0.000 1.369 89 D HN 0.792 nan 8.370 nan 0.000 0.425 90 T N -1.051 113.704 114.554 0.335 0.000 2.883 90 T HA 0.562 4.913 4.350 0.002 0.000 0.296 90 T C 0.210 174.843 174.700 -0.113 0.000 1.117 90 T CA -0.749 61.465 62.100 0.191 0.000 1.006 90 T CB 1.475 70.452 68.868 0.181 0.000 1.191 90 T HN 0.357 nan 8.240 nan 0.000 0.508 91 N N -0.865 117.566 118.700 -0.449 0.000 2.159 91 N HA 0.307 5.048 4.740 0.002 0.000 0.217 91 N C 1.460 176.683 175.510 -0.477 0.000 1.223 91 N CA 0.303 53.048 53.050 -0.509 0.000 0.896 91 N CB 0.210 38.192 38.487 -0.841 0.000 1.064 91 N HN 1.421 nan 8.380 nan 0.000 0.518 92 G N -0.206 108.409 108.800 -0.308 0.000 2.184 92 G HA2 -0.321 3.640 3.960 0.002 0.000 0.264 92 G HA3 -0.321 3.640 3.960 0.002 0.000 0.264 92 G C -0.594 174.075 174.900 -0.385 0.000 0.975 92 G CA 0.480 45.378 45.100 -0.337 0.000 0.642 92 G HN 0.405 nan 8.290 nan 0.000 0.536 93 Y N 0.227 120.531 120.300 0.007 0.000 2.880 93 Y HA 0.582 5.134 4.550 0.002 0.000 0.386 93 Y C 1.008 176.938 175.900 0.050 0.000 1.172 93 Y CA -1.004 57.119 58.100 0.039 0.000 1.770 93 Y CB 0.019 38.524 38.460 0.075 0.000 1.809 93 Y HN 0.341 nan 8.280 nan 0.000 0.472 94 C N 2.449 121.771 119.300 0.038 0.000 2.441 94 C HA 0.374 4.835 4.460 0.002 0.000 0.318 94 C C 0.849 175.785 174.990 -0.091 0.000 1.222 94 C CA -0.706 58.240 59.018 -0.119 0.000 1.474 94 C CB 0.374 27.774 27.740 -0.567 0.000 2.125 94 C HN 0.769 nan 8.230 nan 0.000 0.479 95 N N 3.072 121.765 118.700 -0.013 0.000 2.235 95 N HA 0.072 4.813 4.740 0.002 0.000 0.209 95 N C -0.023 175.441 175.510 -0.077 0.000 1.122 95 N CA 0.112 53.154 53.050 -0.014 0.000 0.845 95 N CB 0.519 39.033 38.487 0.046 0.000 1.004 95 N HN 0.627 nan 8.380 nan 0.000 0.499 96 T N -0.078 114.341 114.554 -0.224 0.000 2.916 96 T HA 0.354 4.705 4.350 0.002 0.000 0.292 96 T C -1.010 173.556 174.700 -0.224 0.000 1.055 96 T CA -0.888 61.069 62.100 -0.238 0.000 1.009 96 T CB 1.912 70.568 68.868 -0.354 0.000 1.118 96 T HN 0.202 nan 8.240 nan 0.000 0.497 97 R N 2.553 122.965 120.500 -0.146 0.000 2.267 97 R HA 0.566 4.908 4.340 0.002 0.000 0.319 97 R C -0.481 175.765 176.300 -0.090 0.000 1.067 97 R CA -0.357 55.669 56.100 -0.123 0.000 0.936 97 R CB -0.058 30.176 30.300 -0.110 0.000 1.006 97 R HN 0.493 nan 8.270 nan 0.000 0.452 98 V N 0.458 120.303 119.914 -0.115 0.000 3.102 98 V HA 0.526 4.647 4.120 0.002 0.000 0.312 98 V C -0.704 175.335 176.094 -0.092 0.000 1.135 98 V CA -0.963 61.274 62.300 -0.105 0.000 1.022 98 V CB 2.016 33.747 31.823 -0.153 0.000 1.056 98 V HN 0.682 nan 8.190 nan 0.000 0.436 99 S N 1.182 116.820 115.700 -0.103 0.000 2.404 99 S HA 0.395 4.867 4.470 0.002 0.000 0.309 99 S C 0.721 175.247 174.600 -0.123 0.000 1.076 99 S CA -0.222 57.919 58.200 -0.098 0.000 1.095 99 S CB 0.667 63.797 63.200 -0.117 0.000 0.972 99 S HN 0.826 nan 8.310 nan 0.000 0.484 100 V N 6.699 126.585 119.914 -0.047 0.000 2.407 100 V HA -0.121 4.000 4.120 0.002 0.000 0.248 100 V C 2.710 178.782 176.094 -0.036 0.000 1.055 100 V CA 1.941 64.196 62.300 -0.075 0.000 1.049 100 V CB -0.784 31.102 31.823 0.105 0.000 0.662 100 V HN 0.841 nan 8.190 nan 0.000 0.455 101 R N 0.326 120.836 120.500 0.017 0.000 2.115 101 R HA -0.241 4.100 4.340 0.002 0.000 0.239 101 R C 2.063 178.095 176.300 -0.445 0.000 1.133 101 R CA 2.517 58.273 56.100 -0.574 0.000 0.935 101 R CB -0.414 29.516 30.300 -0.617 0.000 0.853 101 R HN 0.489 nan 8.270 nan 0.000 0.433 102 D N 0.090 120.323 120.400 -0.279 0.000 2.144 102 D HA -0.097 4.544 4.640 0.002 0.000 0.200 102 D C 1.956 178.127 176.300 -0.214 0.000 0.978 102 D CA 1.021 54.902 54.000 -0.198 0.000 0.833 102 D CB -0.154 40.562 40.800 -0.138 0.000 0.961 102 D HN 0.326 nan 8.370 nan 0.000 0.470 103 I N 0.861 121.263 120.570 -0.279 0.000 2.163 103 I HA -0.296 3.875 4.170 0.002 0.000 0.243 103 I C 2.266 178.186 176.117 -0.329 0.000 1.085 103 I CA 1.219 62.307 61.300 -0.352 0.000 1.347 103 I CB -0.379 37.288 38.000 -0.556 0.000 1.044 103 I HN 0.000 nan 8.210 nan 0.000 0.408 104 T N 0.347 114.708 114.554 -0.321 0.000 2.708 104 T HA -0.243 4.108 4.350 0.002 0.000 0.266 104 T C 1.934 176.551 174.700 -0.138 0.000 1.037 104 T CA 1.503 63.514 62.100 -0.148 0.000 1.146 104 T CB -0.215 68.575 68.868 -0.129 0.000 0.865 104 T HN 0.295 nan 8.240 nan 0.000 0.435 105 K N 0.348 120.638 120.400 -0.183 0.000 2.009 105 K HA -0.124 4.198 4.320 0.002 0.000 0.210 105 K C 2.280 178.823 176.600 -0.094 0.000 1.049 105 K CA 1.446 57.672 56.287 -0.102 0.000 0.929 105 K CB -0.347 32.104 32.500 -0.081 0.000 0.714 105 K HN 0.142 nan 8.250 nan 0.000 0.440 106 I N 1.530 122.036 120.570 -0.107 0.000 2.286 106 I HA -0.221 3.951 4.170 0.002 0.000 0.248 106 I C 1.947 177.943 176.117 -0.203 0.000 1.115 106 I CA 1.080 62.338 61.300 -0.070 0.000 1.392 106 I CB -0.103 37.895 38.000 -0.002 0.000 1.065 106 I HN 0.241 nan 8.210 nan 0.000 0.418 107 I N -0.452 119.962 120.570 -0.261 0.000 2.208 107 I HA -0.336 3.836 4.170 0.002 0.000 0.245 107 I C 2.268 178.194 176.117 -0.320 0.000 1.097 107 I CA 1.444 62.500 61.300 -0.407 0.000 1.363 107 I CB -0.369 37.261 38.000 -0.615 0.000 1.051 107 I HN 0.182 nan 8.210 nan 0.000 0.413 108 L N -0.017 121.084 121.223 -0.203 0.000 2.156 108 L HA -0.150 4.191 4.340 0.002 0.000 0.208 108 L C 2.392 179.156 176.870 -0.177 0.000 1.095 108 L CA 1.122 55.885 54.840 -0.129 0.000 0.770 108 L CB -0.539 41.510 42.059 -0.017 0.000 0.914 108 L HN 0.250 nan 8.230 nan 0.000 0.439 109 E N -0.204 119.866 120.200 -0.217 0.000 2.150 109 E HA -0.231 4.120 4.350 0.002 0.000 0.193 109 E C 1.985 178.199 176.600 -0.643 0.000 0.985 109 E CA 1.069 57.297 56.400 -0.288 0.000 0.814 109 E CB -0.124 29.492 29.700 -0.141 0.000 0.752 109 E HN 0.402 nan 8.360 nan 0.000 0.466 110 F N 1.789 121.086 119.950 -1.089 0.000 2.102 110 F HA -0.177 4.352 4.527 0.002 0.000 0.298 110 F C 1.955 177.435 175.800 -0.534 0.000 1.105 110 F CA 1.304 58.590 58.000 -1.191 0.000 1.239 110 F CB -0.220 38.261 39.000 -0.866 0.000 0.991 110 F HN -0.119 nan 8.300 nan 0.000 0.474 111 I N 0.200 120.441 120.570 -0.548 0.000 2.226 111 I HA -0.322 3.850 4.170 0.002 0.000 0.245 111 I C 2.392 178.300 176.117 -0.349 0.000 1.100 111 I CA 1.330 62.346 61.300 -0.474 0.000 1.374 111 I CB -0.625 37.252 38.000 -0.205 0.000 1.057 111 I HN 0.215 nan 8.210 nan 0.000 0.413 112 L N 0.516 121.573 121.223 -0.276 0.000 2.265 112 L HA -0.175 4.167 4.340 0.002 0.000 0.215 112 L C 2.584 179.320 176.870 -0.224 0.000 1.117 112 L CA 1.416 56.135 54.840 -0.201 0.000 0.782 112 L CB -0.468 41.479 42.059 -0.185 0.000 0.914 112 L HN 0.367 nan 8.230 nan 0.000 0.441 113 S N -0.833 114.682 115.700 -0.309 0.000 2.562 113 S HA 0.091 4.563 4.470 0.002 0.000 0.221 113 S C 0.788 175.232 174.600 -0.260 0.000 0.975 113 S CA -0.268 57.800 58.200 -0.220 0.000 0.918 113 S CB -0.432 62.703 63.200 -0.109 0.000 0.772 113 S HN 0.226 nan 8.310 nan 0.000 0.531 114 I N 2.972 123.328 120.570 -0.357 0.000 2.496 114 I HA 0.146 4.318 4.170 0.002 0.000 0.285 114 I C 0.289 176.286 176.117 -0.200 0.000 1.080 114 I CA -0.483 60.597 61.300 -0.367 0.000 1.404 114 I CB 0.514 38.251 38.000 -0.438 0.000 1.403 114 I HN 0.124 nan 8.210 nan 0.000 0.539 115 D N 9.754 130.015 120.400 -0.232 0.000 2.450 115 D HA 0.015 4.656 4.640 0.002 0.000 0.247 115 D C -1.390 174.838 176.300 -0.121 0.000 1.162 115 D CA -1.783 52.136 54.000 -0.136 0.000 0.879 115 D CB 1.295 42.033 40.800 -0.105 0.000 1.163 115 D HN 0.266 nan 8.370 nan 0.000 0.472 116 P HA -0.138 nan 4.420 nan 0.000 0.221 116 P C 0.505 177.887 177.300 0.137 0.000 1.145 116 P CA 0.941 64.157 63.100 0.193 0.000 0.795 116 P CB 0.220 32.016 31.700 0.159 0.000 0.775 117 N N -1.148 117.581 118.700 0.048 0.000 2.443 117 N HA -0.182 4.559 4.740 0.002 0.000 0.184 117 N C 1.671 177.146 175.510 -0.058 0.000 1.037 117 N CA 0.450 53.561 53.050 0.102 0.000 0.896 117 N CB -0.890 37.762 38.487 0.275 0.000 0.959 117 N HN 0.186 nan 8.380 nan 0.000 0.442 118 Y N 0.248 120.123 120.300 -0.709 0.000 2.181 118 Y HA -0.251 4.301 4.550 0.002 0.000 0.288 118 Y C 1.134 176.781 175.900 -0.421 0.000 1.146 118 Y CA 1.517 59.052 58.100 -0.942 0.000 1.164 118 Y CB -0.347 37.342 38.460 -1.286 0.000 0.982 118 Y HN 0.116 nan 8.280 nan 0.000 0.515 119 Y N -0.370 119.794 120.300 -0.227 0.000 2.516 119 Y HA -0.002 4.549 4.550 0.002 0.000 0.291 119 Y C 1.857 177.700 175.900 -0.094 0.000 1.131 119 Y CA 0.744 58.713 58.100 -0.217 0.000 1.281 119 Y CB -0.263 38.158 38.460 -0.064 0.000 1.013 119 Y HN 0.122 nan 8.280 nan 0.000 0.554 120 L N 0.263 121.560 121.223 0.123 0.000 2.567 120 L HA -0.015 4.327 4.340 0.002 0.000 0.225 120 L C 2.140 179.109 176.870 0.164 0.000 1.119 120 L CA 0.284 55.259 54.840 0.224 0.000 0.871 120 L CB -0.278 41.944 42.059 0.273 0.000 1.036 120 L HN 0.318 nan 8.230 nan 0.000 0.459 121 Q N 0.951 120.792 119.800 0.069 0.000 2.245 121 Q HA -0.080 4.261 4.340 0.002 0.000 0.201 121 Q C 0.637 176.633 176.000 -0.007 0.000 0.955 121 Q CA 0.905 56.739 55.803 0.052 0.000 0.870 121 Q CB 0.208 29.001 28.738 0.092 0.000 0.945 121 Q HN 0.161 nan 8.270 nan 0.000 0.461 122 K N 0.628 121.010 120.400 -0.031 0.000 2.695 122 K HA 0.401 4.722 4.320 0.002 0.000 0.255 122 K C -2.134 174.490 176.600 0.039 0.000 1.016 122 K CA -0.280 55.972 56.287 -0.059 0.000 0.928 122 K CB 2.347 34.702 32.500 -0.242 0.000 1.235 122 K HN 0.003 nan 8.250 nan 0.000 0.467 123 V N 4.066 124.096 119.914 0.192 0.000 2.531 123 V HA 0.363 4.484 4.120 0.002 0.000 0.301 123 V C -0.376 175.890 176.094 0.287 0.000 1.034 123 V CA -0.990 61.448 62.300 0.230 0.000 0.865 123 V CB 1.680 33.668 31.823 0.275 0.000 0.995 123 V HN 0.610 nan 8.190 nan 0.000 0.424 124 K N 7.025 127.574 120.400 0.249 0.000 2.416 124 K HA 0.241 4.562 4.320 0.002 0.000 0.283 124 K C -2.317 174.288 176.600 0.009 0.000 1.037 124 K CA -1.184 55.133 56.287 0.050 0.000 0.995 124 K CB 0.943 33.474 32.500 0.050 0.000 0.938 124 K HN 0.365 nan 8.250 nan 0.000 0.475 125 P HA 0.016 nan 4.420 nan 0.000 0.272 125 P C -0.376 176.921 177.300 -0.006 0.000 1.223 125 P CA -0.038 63.054 63.100 -0.013 0.000 0.784 125 P CB 1.251 32.920 31.700 -0.051 0.000 0.923 126 A N 3.114 125.942 122.820 0.014 0.000 2.014 126 A HA 0.044 4.365 4.320 0.002 0.000 0.218 126 A C 1.091 178.683 177.584 0.013 0.000 1.163 126 A CA 1.062 53.105 52.037 0.011 0.000 0.652 126 A CB -0.624 18.385 19.000 0.014 0.000 0.808 126 A HN 0.550 nan 8.150 nan 0.000 0.449 127 I N 0.317 120.894 120.570 0.011 0.000 2.439 127 I HA 0.295 4.466 4.170 0.002 0.000 0.283 127 I C -0.404 175.717 176.117 0.008 0.000 1.023 127 I CA -0.377 60.934 61.300 0.018 0.000 1.100 127 I CB 1.675 39.686 38.000 0.017 0.000 1.238 127 I HN 0.083 nan 8.210 nan 0.000 0.445 128 R N 3.676 124.197 120.500 0.035 0.000 2.460 128 R HA 0.577 4.918 4.340 0.002 0.000 0.303 128 R C -0.588 175.731 176.300 0.032 0.000 0.968 128 R CA -0.667 55.427 56.100 -0.009 0.000 0.889 128 R CB 2.227 32.520 30.300 -0.011 0.000 1.123 128 R HN 0.479 nan 8.270 nan 0.000 0.455 129 S N 1.917 117.568 115.700 -0.082 0.000 2.562 129 S HA 0.404 4.876 4.470 0.002 0.000 0.275 129 S C -1.107 173.390 174.600 -0.171 0.000 1.281 129 S CA -0.221 57.951 58.200 -0.045 0.000 1.045 129 S CB 0.482 63.649 63.200 -0.056 0.000 0.962 129 S HN 0.338 nan 8.310 nan 0.000 0.503 130 Y N 0.997 121.281 120.300 -0.026 0.000 2.524 130 Y HA 0.406 4.958 4.550 0.003 0.000 0.347 130 Y C 0.002 175.892 175.900 -0.017 0.000 1.005 130 Y CA -0.868 57.219 58.100 -0.023 0.000 1.025 130 Y CB 1.687 40.134 38.460 -0.022 0.000 1.275 130 Y HN 0.405 nan 8.280 nan 0.000 0.460 131 K N 3.330 123.817 120.400 0.145 0.000 2.358 131 K HA 0.417 4.738 4.320 0.002 0.000 0.260 131 K C -1.135 175.528 176.600 0.106 0.000 0.956 131 K CA -0.871 55.471 56.287 0.093 0.000 0.834 131 K CB 1.888 34.413 32.500 0.042 0.000 1.102 131 K HN 0.496 nan 8.250 nan 0.000 0.431 132 K N 3.305 123.751 120.400 0.077 0.000 2.183 132 K HA 0.421 4.742 4.320 0.002 0.000 0.274 132 K C -0.240 176.378 176.600 0.030 0.000 1.009 132 K CA -0.482 55.835 56.287 0.050 0.000 0.888 132 K CB 1.156 33.667 32.500 0.018 0.000 1.078 132 K HN 0.428 nan 8.250 nan 0.000 0.459 133 I N 1.770 122.355 120.570 0.026 0.000 2.331 133 I HA 0.084 4.256 4.170 0.002 0.000 0.292 133 I C 0.421 176.544 176.117 0.010 0.000 0.998 133 I CA -0.522 60.789 61.300 0.018 0.000 1.267 133 I CB 1.669 39.680 38.000 0.019 0.000 1.386 133 I HN 0.497 nan 8.210 nan 0.000 0.476 134 S N 7.421 123.125 115.700 0.007 0.000 2.481 134 S HA 0.220 4.692 4.470 0.002 0.000 0.276 134 S C -1.359 173.243 174.600 0.003 0.000 1.247 134 S CA -1.188 57.014 58.200 0.003 0.000 1.053 134 S CB 0.706 63.907 63.200 0.002 0.000 0.925 134 S HN 0.414 nan 8.310 nan 0.000 0.491 135 P HA -0.134 nan 4.420 nan 0.000 0.224 135 P C 0.873 178.174 177.300 0.002 0.000 1.138 135 P CA 0.791 63.892 63.100 0.002 0.000 0.780 135 P CB 0.108 31.808 31.700 0.000 0.000 0.755 136 E N -0.733 119.468 120.200 0.002 0.000 2.338 136 E HA -0.057 4.295 4.350 0.002 0.000 0.197 136 E C 1.645 178.246 176.600 0.002 0.000 1.007 136 E CA 0.697 57.098 56.400 0.001 0.000 0.849 136 E CB -0.303 29.397 29.700 0.001 0.000 0.774 136 E HN 0.414 nan 8.360 nan 0.000 0.506 137 L N 0.511 121.736 121.223 0.003 0.000 2.599 137 L HA 0.109 4.450 4.340 0.002 0.000 0.230 137 L C 0.737 177.609 176.870 0.004 0.000 1.141 137 L CA 0.089 54.931 54.840 0.004 0.000 0.877 137 L CB 0.111 42.173 42.059 0.005 0.000 1.009 137 L HN -0.062 nan 8.230 nan 0.000 0.447 138 I N -0.183 120.389 120.570 0.003 0.000 2.321 138 I HA 0.096 4.267 4.170 0.002 0.000 0.291 138 I C 0.741 176.859 176.117 0.003 0.000 0.998 138 I CA -0.082 61.220 61.300 0.003 0.000 1.227 138 I CB 1.501 39.503 38.000 0.004 0.000 1.368 138 I HN 0.025 nan 8.210 nan 0.000 0.466 139 S N 4.780 120.482 115.700 0.002 0.000 2.738 139 S HA 0.587 5.059 4.470 0.002 0.000 0.284 139 S C 1.138 175.739 174.600 0.002 0.000 1.146 139 S CA -0.204 57.997 58.200 0.002 0.000 0.997 139 S CB 1.644 64.845 63.200 0.002 0.000 1.081 139 S HN 0.653 nan 8.310 nan 0.000 0.553 140 A N -0.028 122.793 122.820 0.002 0.000 2.172 140 A HA 0.344 4.666 4.320 0.002 0.000 0.216 140 A C 1.979 179.564 177.584 0.002 0.000 1.154 140 A CA 1.150 53.188 52.037 0.001 0.000 0.701 140 A CB -1.307 17.693 19.000 0.001 0.000 0.789 140 A HN 1.272 nan 8.150 nan 0.000 0.465 141 A N -0.879 121.942 122.820 0.002 0.000 2.251 141 A HA 0.438 4.759 4.320 0.002 0.000 0.209 141 A C 1.122 178.707 177.584 0.002 0.000 1.187 141 A CA 0.630 52.668 52.037 0.002 0.000 0.823 141 A CB -0.073 18.928 19.000 0.002 0.000 0.846 141 A HN 0.360 nan 8.150 nan 0.000 0.486 176 Y N 4.341 124.602 120.300 -0.064 0.000 2.429 176 Y HA 0.717 5.268 4.550 0.002 0.000 0.342 176 Y C -0.060 175.779 175.900 -0.100 0.000 1.004 176 Y CA -0.704 57.358 58.100 -0.064 0.000 1.075 176 Y CB 1.909 40.338 38.460 -0.052 0.000 1.214 176 Y HN 0.470 nan 8.280 nan 0.000 0.455 177 L N 2.528 123.758 121.223 0.012 0.000 2.439 177 L HA 0.619 4.961 4.340 0.002 0.000 0.261 177 L C 0.087 176.808 176.870 -0.249 0.000 1.153 177 L CA -0.450 54.279 54.840 -0.185 0.000 0.808 177 L CB 0.947 42.853 42.059 -0.256 0.000 1.126 177 L HN 0.731 nan 8.230 nan 0.000 0.460 178 S N -0.088 115.316 115.700 -0.494 0.000 2.588 178 S HA 0.847 5.318 4.470 0.002 0.000 0.275 178 S C -1.052 173.141 174.600 -0.679 0.000 1.130 178 S CA -0.773 57.187 58.200 -0.400 0.000 0.855 178 S CB 1.884 65.000 63.200 -0.140 0.000 1.116 178 S HN 0.339 nan 8.310 nan 0.000 0.472 179 F N -0.124 119.853 119.950 0.046 0.000 2.685 179 F HA 0.779 5.308 4.527 0.002 0.000 0.315 179 F C 0.237 176.075 175.800 0.063 0.000 1.126 179 F CA -0.516 57.512 58.000 0.047 0.000 0.950 179 F CB 2.157 41.181 39.000 0.039 0.000 1.360 179 F HN 0.912 nan 8.300 nan 0.000 0.469 180 T N -1.581 113.137 114.554 0.274 0.000 2.901 180 T HA 0.837 5.189 4.350 0.002 0.000 0.293 180 T C -0.783 174.021 174.700 0.173 0.000 1.084 180 T CA -0.816 61.403 62.100 0.198 0.000 1.008 180 T CB 1.597 70.553 68.868 0.147 0.000 1.170 180 T HN 1.264 nan 8.240 nan 0.000 0.509 181 C N -1.073 118.317 119.300 0.149 0.000 3.320 181 C HA 0.871 5.333 4.460 0.002 0.000 0.335 181 C C -3.044 172.020 174.990 0.124 0.000 1.430 181 C CA -1.951 57.144 59.018 0.128 0.000 1.271 181 C CB 0.331 28.140 27.740 0.115 0.000 1.609 181 C HN 0.769 nan 8.230 nan 0.000 0.457 182 P HA 0.311 nan 4.420 nan 0.000 0.269 182 P C 0.631 178.000 177.300 0.115 0.000 1.215 182 P CA -0.040 63.127 63.100 0.111 0.000 0.780 182 P CB 0.506 32.273 31.700 0.112 0.000 0.898 183 R N 0.922 121.486 120.500 0.107 0.000 2.075 183 R HA -0.105 4.236 4.340 0.002 0.000 0.232 183 R C 0.591 176.949 176.300 0.098 0.000 1.126 183 R CA 1.095 57.256 56.100 0.101 0.000 0.963 183 R CB -0.100 30.257 30.300 0.094 0.000 0.858 183 R HN 0.503 nan 8.270 nan 0.000 0.435 184 E N 1.932 122.197 120.200 0.108 0.000 1.924 184 E HA 0.128 4.480 4.350 0.002 0.000 0.261 184 E C -0.510 176.232 176.600 0.235 0.000 1.088 184 E CA -0.213 56.273 56.400 0.142 0.000 0.909 184 E CB -0.139 29.625 29.700 0.107 0.000 1.112 184 E HN 0.242 nan 8.360 nan 0.000 0.425 185 I N -0.034 120.658 120.570 0.203 0.000 2.910 185 I HA 0.495 4.667 4.170 0.002 0.000 0.310 185 I C -0.481 175.646 176.117 0.016 0.000 1.043 185 I CA -1.844 59.579 61.300 0.206 0.000 1.053 185 I CB 1.104 39.189 38.000 0.141 0.000 1.242 185 I HN 0.199 nan 8.210 nan 0.000 0.452 186 L N 2.580 123.728 121.223 -0.125 0.000 2.559 186 L HA 0.237 4.579 4.340 0.002 0.000 0.274 186 L C -0.266 176.493 176.870 -0.184 0.000 1.205 186 L CA 1.386 55.940 54.840 -0.476 0.000 0.907 186 L CB 0.290 42.186 42.059 -0.271 0.000 1.153 186 L HN 0.746 nan 8.230 nan 0.000 0.490 187 T N 5.775 120.224 114.554 -0.175 0.000 2.792 187 T HA 0.473 4.824 4.350 0.002 0.000 0.280 187 T C -0.418 174.336 174.700 0.089 0.000 0.990 187 T CA -0.734 61.380 62.100 0.023 0.000 0.960 187 T CB 0.979 69.889 68.868 0.069 0.000 0.939 187 T HN 0.517 nan 8.240 nan 0.000 0.439 188 K N 2.689 123.142 120.400 0.090 0.000 2.259 188 K HA 0.693 5.015 4.320 0.002 0.000 0.252 188 K C -0.847 175.807 176.600 0.090 0.000 0.936 188 K CA -0.754 55.574 56.287 0.069 0.000 0.810 188 K CB 2.107 34.670 32.500 0.104 0.000 1.143 188 K HN 0.482 nan 8.250 nan 0.000 0.427 189 I N 2.207 122.791 120.570 0.024 0.000 2.466 189 I HA 0.332 4.503 4.170 0.002 0.000 0.289 189 I C -0.867 175.266 176.117 0.027 0.000 1.026 189 I CA -0.809 60.509 61.300 0.030 0.000 1.078 189 I CB 1.692 39.686 38.000 -0.010 0.000 1.249 189 I HN 0.568 nan 8.210 nan 0.000 0.429 190 C N 6.688 126.031 119.300 0.071 0.000 2.563 190 C HA 0.873 5.335 4.460 0.002 0.000 0.314 190 C C -0.545 174.482 174.990 0.062 0.000 1.199 190 C CA -0.672 58.419 59.018 0.122 0.000 1.564 190 C CB 1.260 29.150 27.740 0.249 0.000 2.173 190 C HN 0.661 nan 8.230 nan 0.000 0.485 191 L N 0.005 121.257 121.223 0.047 0.000 2.582 191 L HA 0.756 5.097 4.340 0.002 0.000 0.257 191 L C -1.301 175.609 176.870 0.066 0.000 0.974 191 L CA -0.542 54.243 54.840 -0.091 0.000 0.851 191 L CB 1.237 43.002 42.059 -0.490 0.000 1.424 191 L HN 0.574 nan 8.230 nan 0.000 0.412 192 F N 1.542 121.477 119.950 -0.025 0.000 2.427 192 F HA 0.671 5.200 4.527 0.003 0.000 0.348 192 F C 0.336 176.106 175.800 -0.051 0.000 1.125 192 F CA -0.250 57.782 58.000 0.054 0.000 0.989 192 F CB 1.598 40.712 39.000 0.190 0.000 1.165 192 F HN 0.822 nan 8.300 nan 0.000 0.442 193 T N 4.022 118.562 114.554 -0.023 0.000 2.780 193 T HA 0.445 4.796 4.350 0.002 0.000 0.294 193 T C -0.470 174.390 174.700 0.266 0.000 0.949 193 T CA -0.612 61.550 62.100 0.102 0.000 1.074 193 T CB 1.087 70.041 68.868 0.144 0.000 0.910 193 T HN 0.821 nan 8.240 nan 0.000 0.501 194 R N 4.103 124.799 120.500 0.327 0.000 2.518 194 R HA 0.395 4.737 4.340 0.002 0.000 0.287 194 R C -3.031 173.479 176.300 0.351 0.000 1.135 194 R CA -1.620 54.687 56.100 0.345 0.000 0.967 194 R CB 1.856 32.408 30.300 0.420 0.000 1.212 194 R HN 0.518 nan 8.270 nan 0.000 0.422 195 P HA 0.372 nan 4.420 nan 0.000 0.274 195 P C -1.314 176.084 177.300 0.162 0.000 1.231 195 P CA -0.292 62.934 63.100 0.210 0.000 0.790 195 P CB 1.821 33.573 31.700 0.087 0.000 0.951 196 A N 0.925 123.785 122.820 0.067 0.000 2.602 196 A HA 0.486 4.807 4.320 0.002 0.000 0.290 196 A C 1.168 178.660 177.584 -0.154 0.000 1.114 196 A CA 0.100 52.038 52.037 -0.164 0.000 0.683 196 A CB 0.426 19.082 19.000 -0.574 0.000 1.281 196 A HN 0.464 nan 8.150 nan 0.000 0.416 197 S N -0.505 115.106 115.700 -0.150 0.000 2.400 197 S HA 0.061 4.532 4.470 0.002 0.000 0.232 197 S C 0.602 175.152 174.600 -0.082 0.000 1.025 197 S CA 1.902 60.047 58.200 -0.092 0.000 0.993 197 S CB -0.479 62.681 63.200 -0.066 0.000 0.808 197 S HN 1.710 nan 8.310 nan 0.000 0.478 198 Q N -2.247 117.453 119.800 -0.166 0.000 2.647 198 Q HA 0.571 4.913 4.340 0.002 0.000 0.283 198 Q C -0.908 174.922 176.000 -0.284 0.000 0.943 198 Q CA -0.912 54.839 55.803 -0.087 0.000 0.813 198 Q CB 0.154 28.913 28.738 0.036 0.000 1.477 198 Q HN 0.104 nan 8.270 nan 0.000 0.393 199 Y N -0.185 120.138 120.300 0.039 0.000 2.652 199 Y HA 0.448 5.000 4.550 0.003 0.000 0.274 199 Y C 0.967 176.845 175.900 -0.037 0.000 1.148 199 Y CA -0.086 58.025 58.100 0.018 0.000 1.219 199 Y CB 1.184 39.662 38.460 0.030 0.000 1.337 199 Y HN 0.494 nan 8.280 nan 0.000 0.490 200 L N -1.391 119.829 121.223 -0.005 0.000 2.920 200 L HA 0.268 4.609 4.340 0.002 0.000 0.257 200 L C -1.080 175.501 176.870 -0.482 0.000 1.150 200 L CA 0.218 54.890 54.840 -0.280 0.000 0.959 200 L CB 0.719 42.478 42.059 -0.500 0.000 1.321 200 L HN -0.023 nan 8.230 nan 0.000 0.555 201 F N 0.798 120.732 119.950 -0.026 0.000 2.686 201 F HA 0.409 4.937 4.527 0.002 0.000 0.365 201 F C -2.443 173.427 175.800 0.116 0.000 1.196 201 F CA -2.813 55.083 58.000 -0.173 0.000 1.198 201 F CB 0.571 39.255 39.000 -0.526 0.000 1.454 201 F HN -0.279 nan 8.300 nan 0.000 0.539 202 P HA 0.000 nan 4.420 nan 0.000 0.262 202 P C 0.193 177.690 177.300 0.328 0.000 1.182 202 P CA 0.885 64.163 63.100 0.296 0.000 0.761 202 P CB 0.421 32.264 31.700 0.238 0.000 0.795 203 D N 0.987 121.508 120.400 0.201 0.000 3.059 203 D HA -0.168 4.474 4.640 0.002 0.000 0.220 203 D C 0.973 177.394 176.300 0.202 0.000 1.169 203 D CA 1.571 55.672 54.000 0.169 0.000 0.902 203 D CB -1.343 39.547 40.800 0.150 0.000 1.116 203 D HN 0.534 nan 8.370 nan 0.000 0.417 204 S N -0.774 115.063 115.700 0.228 0.000 2.474 204 S HA -0.132 4.340 4.470 0.002 0.000 0.235 204 S C 1.913 176.543 174.600 0.050 0.000 0.997 204 S CA 1.242 59.547 58.200 0.174 0.000 0.949 204 S CB -0.054 63.205 63.200 0.098 0.000 0.766 204 S HN 0.405 nan 8.310 nan 0.000 0.517 205 S N 1.811 117.537 115.700 0.043 0.000 2.515 205 S HA 0.093 4.564 4.470 0.002 0.000 0.231 205 S C 1.509 176.116 174.600 0.012 0.000 0.987 205 S CA 0.106 58.307 58.200 0.003 0.000 0.936 205 S CB -0.460 62.736 63.200 -0.007 0.000 0.766 205 S HN 0.554 nan 8.310 nan 0.000 0.528 206 K N 1.356 121.784 120.400 0.047 0.000 2.439 206 K HA 0.063 4.384 4.320 0.002 0.000 0.197 206 K C 0.379 177.010 176.600 0.053 0.000 1.041 206 K CA 0.296 56.616 56.287 0.055 0.000 0.970 206 K CB -0.364 32.185 32.500 0.081 0.000 0.773 206 K HN 0.369 nan 8.250 nan 0.000 0.479 207 N N 0.960 119.674 118.700 0.024 0.000 2.411 207 N HA 0.013 4.755 4.740 0.002 0.000 0.259 207 N C 0.162 175.631 175.510 -0.069 0.000 1.103 207 N CA 0.214 53.237 53.050 -0.044 0.000 0.954 207 N CB 1.130 39.438 38.487 -0.298 0.000 1.085 207 N HN -0.185 nan 8.380 nan 0.000 0.485 208 S N 2.927 118.608 115.700 -0.032 0.000 2.474 208 S HA -0.042 4.429 4.470 0.002 0.000 0.235 208 S C 1.234 175.805 174.600 -0.048 0.000 0.997 208 S CA 0.905 59.088 58.200 -0.028 0.000 0.949 208 S CB 0.030 63.226 63.200 -0.006 0.000 0.766 208 S HN 0.615 nan 8.310 nan 0.000 0.517 209 K N 1.150 121.497 120.400 -0.090 0.000 2.459 209 K HA 0.106 4.427 4.320 0.002 0.000 0.193 209 K C 0.673 177.210 176.600 -0.105 0.000 1.030 209 K CA 0.194 56.422 56.287 -0.098 0.000 1.026 209 K CB 0.187 32.618 32.500 -0.116 0.000 0.809 209 K HN 0.153 nan 8.250 nan 0.000 0.504 210 K N 1.304 121.625 120.400 -0.131 0.000 2.412 210 K HA -0.044 4.278 4.320 0.002 0.000 0.281 210 K C -0.981 175.611 176.600 -0.012 0.000 1.027 210 K CA -0.051 56.177 56.287 -0.100 0.000 0.989 210 K CB 0.332 32.758 32.500 -0.123 0.000 0.935 210 K HN -0.020 nan 8.250 nan 0.000 0.475 211 H N 4.913 123.923 119.070 -0.101 0.000 2.685 211 H HA 0.288 4.846 4.556 0.002 0.000 0.286 211 H C -0.977 174.288 175.328 -0.105 0.000 1.102 211 H CA -0.506 55.485 56.048 -0.095 0.000 1.254 211 H CB 0.068 29.771 29.762 -0.097 0.000 1.397 211 H HN 0.471 nan 8.280 nan 0.000 0.473 212 I N 6.670 127.004 120.570 -0.394 0.000 2.304 212 I HA 0.115 4.286 4.170 0.002 0.000 0.291 212 I C -0.096 175.740 176.117 -0.469 0.000 1.018 212 I CA -0.356 60.742 61.300 -0.336 0.000 1.260 212 I CB 0.897 38.792 38.000 -0.175 0.000 1.390 212 I HN 0.435 nan 8.210 nan 0.000 0.475 213 L N 6.317 127.275 121.223 -0.442 0.000 2.453 213 L HA 0.094 4.435 4.340 0.002 0.000 0.272 213 L C 0.568 177.332 176.870 -0.175 0.000 1.182 213 L CA -0.332 54.311 54.840 -0.327 0.000 0.858 213 L CB 0.141 42.007 42.059 -0.322 0.000 1.120 213 L HN 0.708 nan 8.230 nan 0.000 0.474 214 N N 1.490 120.117 118.700 -0.121 0.000 2.317 214 N HA 0.081 4.822 4.740 0.002 0.000 0.245 214 N C 1.061 176.557 175.510 -0.023 0.000 1.294 214 N CA 0.009 53.023 53.050 -0.059 0.000 0.924 214 N CB 0.427 38.886 38.487 -0.046 0.000 1.186 214 N HN 0.576 nan 8.380 nan 0.000 0.495 215 G N -0.910 107.893 108.800 0.006 0.000 2.422 215 G HA2 -0.321 3.641 3.960 0.002 0.000 0.218 215 G HA3 -0.321 3.641 3.960 0.002 0.000 0.218 215 G C 1.268 176.179 174.900 0.018 0.000 1.146 215 G CA 1.072 46.194 45.100 0.035 0.000 0.769 215 G HN 0.761 nan 8.290 nan 0.000 0.547 216 E N 0.945 121.135 120.200 -0.015 0.000 2.047 216 E HA -0.075 4.276 4.350 0.002 0.000 0.191 216 E C 2.328 178.898 176.600 -0.049 0.000 0.987 216 E CA 1.499 57.868 56.400 -0.052 0.000 0.799 216 E CB -0.321 29.345 29.700 -0.057 0.000 0.752 216 E HN 0.571 nan 8.360 nan 0.000 0.449 217 E N -0.181 120.004 120.200 -0.025 0.000 2.110 217 E HA -0.117 4.234 4.350 0.002 0.000 0.193 217 E C 0.769 177.401 176.600 0.054 0.000 0.988 217 E CA 0.319 56.718 56.400 -0.002 0.000 0.804 217 E CB -0.153 29.532 29.700 -0.025 0.000 0.745 217 E HN 0.188 nan 8.360 nan 0.000 0.458 221 W N 1.545 122.868 121.300 0.037 0.000 2.378 221 W HA -0.111 4.550 4.660 0.003 0.000 0.313 221 W C 1.396 177.909 176.519 -0.010 0.000 1.197 221 W CA 1.725 59.039 57.345 -0.052 0.000 1.304 221 W CB -0.257 29.093 29.460 -0.183 0.000 1.148 221 W HN 0.192 nan 8.180 nan 0.000 0.494 222 W N 0.095 121.616 121.300 0.368 0.000 2.363 222 W HA -0.045 4.616 4.660 0.002 0.000 0.296 222 W C 2.614 179.219 176.519 0.144 0.000 1.212 222 W CA 1.512 58.972 57.345 0.193 0.000 1.260 222 W CB -0.970 28.638 29.460 0.247 0.000 1.131 222 W HN 0.007 nan 8.180 nan 0.000 0.530 223 G N -0.534 108.503 108.800 0.394 0.000 2.422 223 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 223 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 223 G C 1.282 176.293 174.900 0.185 0.000 1.140 223 G CA 0.702 45.952 45.100 0.249 0.000 0.775 223 G HN 0.297 nan 8.290 nan 0.000 0.545 224 F N 1.163 121.150 119.950 0.062 0.000 2.113 224 F HA 0.012 4.540 4.527 0.002 0.000 0.297 224 F C 2.486 178.259 175.800 -0.044 0.000 1.103 224 F CA 1.172 59.161 58.000 -0.019 0.000 1.248 224 F CB -0.070 38.880 39.000 -0.083 0.000 0.999 224 F HN 0.077 nan 8.300 nan 0.000 0.475 225 I N 0.387 121.065 120.570 0.180 0.000 2.118 225 I HA -0.378 3.793 4.170 0.002 0.000 0.241 225 I C 2.391 178.561 176.117 0.088 0.000 1.070 225 I CA 1.525 62.858 61.300 0.054 0.000 1.327 225 I CB -0.684 37.251 38.000 -0.108 0.000 1.034 225 I HN 0.203 nan 8.210 nan 0.000 0.405 226 L N 0.016 121.357 121.223 0.197 0.000 2.046 226 L HA -0.258 4.084 4.340 0.002 0.000 0.208 226 L C 2.259 179.233 176.870 0.173 0.000 1.077 226 L CA 1.632 56.590 54.840 0.197 0.000 0.747 226 L CB -0.834 41.425 42.059 0.334 0.000 0.896 226 L HN 0.326 nan 8.230 nan 0.000 0.432 227 D N 0.067 120.618 120.400 0.251 0.000 2.104 227 D HA -0.184 4.457 4.640 0.002 0.000 0.194 227 D C 2.321 178.621 176.300 -0.001 0.000 0.994 227 D CA 1.204 55.341 54.000 0.228 0.000 0.830 227 D CB 0.168 41.002 40.800 0.057 0.000 0.959 227 D HN 0.014 nan 8.370 nan 0.000 0.452 228 R N -0.064 120.352 120.500 -0.140 0.000 2.115 228 R HA 0.005 4.346 4.340 0.002 0.000 0.230 228 R C 2.511 178.802 176.300 -0.016 0.000 1.111 228 R CA 0.306 56.334 56.100 -0.121 0.000 0.976 228 R CB -0.816 29.388 30.300 -0.160 0.000 0.870 228 R HN 0.370 nan 8.270 nan 0.000 0.445 229 L N 0.456 121.687 121.223 0.013 0.000 2.083 229 L HA -0.147 4.195 4.340 0.002 0.000 0.209 229 L C 2.405 179.356 176.870 0.135 0.000 1.083 229 L CA 1.055 55.945 54.840 0.084 0.000 0.752 229 L CB -0.455 41.668 42.059 0.107 0.000 0.899 229 L HN 0.108 nan 8.230 nan 0.000 0.433 230 L N -0.582 120.606 121.223 -0.058 0.000 2.056 230 L HA -0.200 4.142 4.340 0.002 0.000 0.207 230 L C 2.400 179.257 176.870 -0.021 0.000 1.078 230 L CA 1.307 55.992 54.840 -0.258 0.000 0.749 230 L CB -0.202 41.367 42.059 -0.817 0.000 0.901 230 L HN 0.179 nan 8.230 nan 0.000 0.433 231 I N -0.812 119.781 120.570 0.039 0.000 2.406 231 I HA -0.203 3.969 4.170 0.002 0.000 0.249 231 I C 2.247 178.412 176.117 0.080 0.000 1.122 231 I CA 1.127 62.486 61.300 0.098 0.000 1.431 231 I CB -0.061 37.983 38.000 0.073 0.000 1.087 231 I HN 0.230 nan 8.210 nan 0.000 0.424 232 E N -0.506 119.732 120.200 0.064 0.000 2.170 232 E HA -0.087 4.265 4.350 0.002 0.000 0.191 232 E C 1.754 178.383 176.600 0.049 0.000 0.981 232 E CA 0.952 57.385 56.400 0.054 0.000 0.830 232 E CB 0.203 29.932 29.700 0.049 0.000 0.775 232 E HN 0.499 nan 8.360 nan 0.000 0.470 233 C N -0.655 118.687 119.300 0.069 0.000 3.580 233 C HA 0.326 4.788 4.460 0.002 0.000 0.337 233 C C 0.106 174.975 174.990 -0.203 0.000 1.412 233 C CA -0.645 58.342 59.018 -0.051 0.000 1.797 233 C CB -0.170 27.511 27.740 -0.099 0.000 2.470 233 C HN 0.087 nan 8.230 nan 0.000 0.691 234 F N 1.207 121.121 119.950 -0.061 0.000 2.556 234 F HA 0.455 4.984 4.527 0.002 0.000 0.327 234 F C 0.541 176.338 175.800 -0.005 0.000 1.059 234 F CA -0.529 57.433 58.000 -0.063 0.000 0.953 234 F CB 0.709 39.603 39.000 -0.177 0.000 1.227 234 F HN -0.009 nan 8.300 nan 0.000 0.478 235 Q N 0.898 120.838 119.800 0.233 0.000 2.417 235 Q HA 0.093 4.434 4.340 0.002 0.000 0.241 235 Q C 0.460 176.598 176.000 0.229 0.000 1.008 235 Q CA -0.323 55.592 55.803 0.186 0.000 0.901 235 Q CB 0.487 29.327 28.738 0.170 0.000 1.259 235 Q HN 0.482 nan 8.270 nan 0.000 0.489 236 N N 1.445 120.262 118.700 0.194 0.000 2.571 236 N HA -0.097 4.644 4.740 0.002 0.000 0.189 236 N C -0.213 175.398 175.510 0.168 0.000 1.154 236 N CA 0.599 53.774 53.050 0.209 0.000 0.907 236 N CB 0.095 38.642 38.487 0.100 0.000 0.977 236 N HN 0.498 nan 8.380 nan 0.000 0.449 237 D N -1.544 118.955 120.400 0.165 0.000 2.463 237 D HA 0.036 4.678 4.640 0.002 0.000 0.224 237 D C -0.145 176.238 176.300 0.138 0.000 1.174 237 D CA -0.217 53.859 54.000 0.127 0.000 0.829 237 D CB -0.548 40.311 40.800 0.098 0.000 0.993 237 D HN -0.251 nan 8.370 nan 0.000 0.497 238 T N 0.863 115.522 114.554 0.176 0.000 2.869 238 T HA 0.106 4.458 4.350 0.002 0.000 0.295 238 T C 0.028 174.712 174.700 -0.027 0.000 0.987 238 T CA -0.395 61.724 62.100 0.031 0.000 1.109 238 T CB 1.631 70.410 68.868 -0.147 0.000 0.932 238 T HN 0.150 nan 8.240 nan 0.000 0.518 239 Q N 1.526 121.255 119.800 -0.119 0.000 2.304 239 Q HA 0.483 4.825 4.340 0.002 0.000 0.260 239 Q C -0.979 174.808 176.000 -0.355 0.000 0.965 239 Q CA -0.568 55.139 55.803 -0.160 0.000 0.898 239 Q CB 0.419 29.082 28.738 -0.126 0.000 1.196 239 Q HN 0.785 nan 8.270 nan 0.000 0.402 240 A N 4.912 127.496 122.820 -0.392 0.000 2.385 240 A HA 0.588 4.909 4.320 0.002 0.000 0.290 240 A C -1.402 175.935 177.584 -0.413 0.000 1.094 240 A CA -0.830 50.732 52.037 -0.792 0.000 0.729 240 A CB 1.212 19.346 19.000 -1.444 0.000 1.194 240 A HN 0.588 nan 8.150 nan 0.000 0.442 241 K N 1.383 121.654 120.400 -0.216 0.000 2.422 241 K HA 0.715 5.037 4.320 0.002 0.000 0.251 241 K C -1.800 174.908 176.600 0.181 0.000 0.933 241 K CA -0.653 55.641 56.287 0.011 0.000 0.798 241 K CB 2.461 34.882 32.500 -0.132 0.000 1.238 241 K HN 0.638 nan 8.250 nan 0.000 0.428 242 L N 2.481 123.802 121.223 0.163 0.000 2.436 242 L HA 0.547 4.888 4.340 0.002 0.000 0.268 242 L C -1.131 175.716 176.870 -0.040 0.000 0.974 242 L CA -0.325 54.575 54.840 0.100 0.000 0.826 242 L CB 1.540 43.681 42.059 0.136 0.000 1.291 242 L HN 0.712 nan 8.230 nan 0.000 0.406 243 R N 4.568 124.985 120.500 -0.139 0.000 2.771 243 R HA 0.748 5.089 4.340 0.002 0.000 0.274 243 R C -1.587 174.595 176.300 -0.197 0.000 0.987 243 R CA -0.924 55.049 56.100 -0.211 0.000 0.908 243 R CB 1.732 31.787 30.300 -0.408 0.000 1.213 243 R HN 0.606 nan 8.270 nan 0.000 0.468 244 I N 2.365 122.846 120.570 -0.148 0.000 2.428 244 I HA 0.310 4.481 4.170 0.002 0.000 0.279 244 I C -2.253 173.825 176.117 -0.067 0.000 1.040 244 I CA -2.607 58.631 61.300 -0.104 0.000 1.171 244 I CB 1.753 39.718 38.000 -0.058 0.000 1.312 244 I HN 0.345 nan 8.210 nan 0.000 0.470 245 P HA 0.023 nan 4.420 nan 0.000 0.265 245 P C 1.040 178.398 177.300 0.096 0.000 1.187 245 P CA 0.721 63.876 63.100 0.092 0.000 0.766 245 P CB 0.626 32.502 31.700 0.293 0.000 0.820 246 G N 0.904 109.774 108.800 0.117 0.000 2.196 246 G HA2 -0.298 3.663 3.960 0.002 0.000 0.268 246 G HA3 -0.298 3.663 3.960 0.002 0.000 0.268 246 G C 0.179 175.106 174.900 0.046 0.000 0.975 246 G CA 0.180 45.330 45.100 0.082 0.000 0.648 246 G HN 0.629 nan 8.290 nan 0.000 0.538 247 E N 0.429 120.645 120.200 0.027 0.000 2.214 247 E HA 0.364 4.715 4.350 0.002 0.000 0.274 247 E C -0.583 176.021 176.600 0.006 0.000 0.977 247 E CA -0.862 55.545 56.400 0.012 0.000 0.827 247 E CB 0.738 30.439 29.700 0.001 0.000 1.130 247 E HN 0.134 nan 8.360 nan 0.000 0.394 248 D N 3.616 124.021 120.400 0.007 0.000 2.458 248 D HA -0.005 4.636 4.640 0.002 0.000 0.243 248 D C -1.506 174.794 176.300 -0.001 0.000 1.146 248 D CA -1.349 52.655 54.000 0.007 0.000 0.877 248 D CB 1.219 42.024 40.800 0.009 0.000 1.176 248 D HN 0.259 nan 8.370 nan 0.000 0.461 249 P HA -0.087 nan 4.420 nan 0.000 0.226 249 P C 0.791 178.092 177.300 0.001 0.000 1.146 249 P CA 0.571 63.666 63.100 -0.007 0.000 0.773 249 P CB 0.128 31.824 31.700 -0.008 0.000 0.772 250 A N 0.411 123.234 122.820 0.005 0.000 1.930 250 A HA -0.137 4.184 4.320 0.002 0.000 0.217 250 A C 2.423 180.014 177.584 0.012 0.000 1.175 250 A CA 0.914 52.955 52.037 0.007 0.000 0.627 250 A CB -0.810 18.194 19.000 0.007 0.000 0.815 250 A HN 0.044 nan 8.150 nan 0.000 0.443 251 R N -0.402 120.105 120.500 0.011 0.000 2.070 251 R HA -0.113 4.229 4.340 0.002 0.000 0.233 251 R C 2.119 178.439 176.300 0.034 0.000 1.137 251 R CA 1.676 57.786 56.100 0.016 0.000 0.945 251 R CB -0.782 29.521 30.300 0.005 0.000 0.845 251 R HN 0.408 nan 8.270 nan 0.000 0.430 252 V N 1.033 120.963 119.914 0.028 0.000 2.250 252 V HA -0.335 3.786 4.120 0.002 0.000 0.250 252 V C 2.460 178.587 176.094 0.055 0.000 1.060 252 V CA 2.047 64.377 62.300 0.050 0.000 1.030 252 V CB -0.682 31.151 31.823 0.016 0.000 0.643 252 V HN 0.358 nan 8.190 nan 0.000 0.445 253 R N 0.411 120.926 120.500 0.024 0.000 2.105 253 R HA -0.184 4.157 4.340 0.002 0.000 0.239 253 R C 2.666 178.965 176.300 -0.002 0.000 1.135 253 R CA 1.845 57.949 56.100 0.007 0.000 0.967 253 R CB -0.323 29.980 30.300 0.005 0.000 0.861 253 R HN 0.788 nan 8.270 nan 0.000 0.442 254 S N -0.266 115.447 115.700 0.022 0.000 2.348 254 S HA -0.229 4.243 4.470 0.002 0.000 0.221 254 S C 1.912 176.536 174.600 0.040 0.000 1.033 254 S CA 1.184 59.400 58.200 0.026 0.000 1.010 254 S CB -0.979 62.245 63.200 0.040 0.000 0.891 254 S HN 0.478 nan 8.310 nan 0.000 0.442 255 Y N 3.141 123.404 120.300 -0.062 0.000 2.081 255 Y HA -0.108 4.444 4.550 0.002 0.000 0.280 255 Y C 2.065 177.883 175.900 -0.137 0.000 1.163 255 Y CA 1.366 59.412 58.100 -0.090 0.000 1.135 255 Y CB -0.911 37.491 38.460 -0.097 0.000 0.970 255 Y HN 0.230 nan 8.280 nan 0.000 0.498 256 L N 0.131 121.108 121.223 -0.410 0.000 2.263 256 L HA -0.281 4.060 4.340 0.002 0.000 0.216 256 L C 2.544 179.195 176.870 -0.365 0.000 1.111 256 L CA 1.459 55.972 54.840 -0.546 0.000 0.773 256 L CB -0.582 41.325 42.059 -0.255 0.000 0.906 256 L HN 0.247 nan 8.230 nan 0.000 0.439 257 R N 0.012 120.386 120.500 -0.210 0.000 2.152 257 R HA -0.055 4.287 4.340 0.002 0.000 0.232 257 R C 1.313 177.529 176.300 -0.140 0.000 1.117 257 R CA 0.704 56.727 56.100 -0.128 0.000 0.981 257 R CB -0.383 29.878 30.300 -0.066 0.000 0.870 257 R HN 0.392 nan 8.270 nan 0.000 0.451 261 Y N 5.395 125.764 120.300 0.115 0.000 2.569 261 Y HA 0.083 4.635 4.550 0.003 0.000 0.332 261 Y C -1.896 174.081 175.900 0.129 0.000 1.120 261 Y CA -1.756 56.402 58.100 0.097 0.000 1.416 261 Y CB 0.879 39.360 38.460 0.034 0.000 1.210 261 Y HN -0.019 nan 8.280 nan 0.000 0.528 262 P HA -0.000 nan 4.420 nan 0.000 0.245 262 P C 0.203 177.259 177.300 -0.407 0.000 1.212 262 P CA 1.041 63.915 63.100 -0.376 0.000 0.774 262 P CB 0.338 31.850 31.700 -0.313 0.000 0.999 263 L N -1.867 118.927 121.223 -0.714 0.000 3.218 263 L HA 0.300 4.642 4.340 0.002 0.000 0.279 263 L C -0.223 176.630 176.870 -0.027 0.000 1.287 263 L CA -0.588 54.057 54.840 -0.325 0.000 1.024 263 L CB 0.033 41.892 42.059 -0.333 0.000 1.409 263 L HN -0.094 nan 8.230 nan 0.000 0.580 264 W N 1.430 122.726 121.300 -0.006 0.000 2.210 264 W HA 0.244 4.906 4.660 0.002 0.000 0.330 264 W C 0.425 176.923 176.519 -0.036 0.000 1.334 264 W CA 0.340 57.696 57.345 0.018 0.000 1.227 264 W CB 0.547 29.991 29.460 -0.027 0.000 1.178 264 W HN 0.146 nan 8.180 nan 0.000 0.560 265 Q N 1.106 121.033 119.800 0.212 0.000 2.451 265 Q HA 0.451 4.792 4.340 0.002 0.000 0.281 265 Q C -0.964 175.097 176.000 0.102 0.000 1.099 265 Q CA -1.239 54.629 55.803 0.108 0.000 0.806 265 Q CB 2.430 31.190 28.738 0.036 0.000 1.419 265 Q HN 0.132 nan 8.270 nan 0.000 0.427 266 V N 1.481 121.423 119.914 0.047 0.000 2.585 266 V HA 0.537 4.659 4.120 0.002 0.000 0.296 266 V C 0.817 176.890 176.094 -0.035 0.000 1.035 266 V CA 1.298 63.602 62.300 0.008 0.000 1.084 266 V CB 0.128 31.947 31.823 -0.008 0.000 0.953 266 V HN 1.023 nan 8.190 nan 0.000 0.483 267 G N 4.646 113.393 108.800 -0.088 0.000 2.240 267 G HA2 0.227 4.189 3.960 0.002 0.000 0.199 267 G HA3 0.227 4.189 3.960 0.002 0.000 0.199 267 G C -1.299 173.473 174.900 -0.213 0.000 1.342 267 G CA -0.009 45.002 45.100 -0.147 0.000 1.145 267 G HN 1.072 nan 8.290 nan 0.000 0.477 268 D N -1.860 118.404 120.400 -0.227 0.000 2.643 268 D HA 0.540 5.181 4.640 0.002 0.000 0.283 268 D C 0.914 176.984 176.300 -0.383 0.000 1.242 268 D CA -0.237 53.531 54.000 -0.386 0.000 0.863 268 D CB 0.835 41.322 40.800 -0.520 0.000 1.382 268 D HN 1.191 nan 8.370 nan 0.000 0.444 269 I N -2.464 117.740 120.570 -0.610 0.000 3.810 269 I HA 0.294 4.465 4.170 0.002 0.000 0.322 269 I C -0.191 175.813 176.117 -0.189 0.000 1.288 269 I CA -0.268 60.820 61.300 -0.353 0.000 1.143 269 I CB -0.579 37.274 38.000 -0.246 0.000 1.012 269 I HN 0.231 nan 8.210 nan 0.000 0.423 270 F N 0.865 120.877 119.950 0.104 0.000 2.731 270 F HA 0.232 4.761 4.527 0.002 0.000 0.298 270 F C 1.336 177.190 175.800 0.090 0.000 1.106 270 F CA -0.523 57.539 58.000 0.103 0.000 1.329 270 F CB -0.184 38.901 39.000 0.141 0.000 1.100 270 F HN -0.080 nan 8.300 nan 0.000 0.592 271 T N 1.621 116.290 114.554 0.192 0.000 2.906 271 T HA 0.329 4.681 4.350 0.002 0.000 0.320 271 T C 0.210 174.976 174.700 0.111 0.000 1.088 271 T CA 0.516 62.707 62.100 0.153 0.000 1.120 271 T CB 0.772 69.693 68.868 0.088 0.000 1.000 271 T HN 0.499 nan 8.240 nan 0.000 0.550 272 S N 0.565 116.323 115.700 0.098 0.000 2.920 272 S HA -0.063 4.408 4.470 0.002 0.000 0.451 272 S C -1.298 173.340 174.600 0.063 0.000 0.625 272 S CA -1.027 57.213 58.200 0.065 0.000 1.404 272 S CB -0.295 62.933 63.200 0.046 0.000 1.597 272 S HN 0.713 nan 8.310 nan 0.000 0.428 273 K N 1.200 121.625 120.400 0.040 0.000 2.307 273 K HA 0.192 4.513 4.320 0.002 0.000 0.240 273 K C -0.128 176.483 176.600 0.018 0.000 1.214 273 K CA -0.375 55.931 56.287 0.033 0.000 1.149 273 K CB 0.045 32.558 32.500 0.022 0.000 1.668 273 K HN 0.433 nan 8.250 nan 0.000 0.314 274 E N 2.094 122.312 120.200 0.031 0.000 2.330 274 E HA -0.016 4.335 4.350 0.002 0.000 0.210 274 E C -0.154 176.456 176.600 0.018 0.000 1.256 274 E CA -0.095 56.312 56.400 0.012 0.000 1.346 274 E CB -0.628 29.096 29.700 0.040 0.000 1.308 274 E HN 0.447 nan 8.360 nan 0.000 0.441 275 N N 0.238 118.950 118.700 0.020 0.000 5.488 275 N HA -0.207 4.534 4.740 0.002 0.000 0.373 275 N C 0.689 176.242 175.510 0.073 0.000 1.258 275 N CA 0.993 54.071 53.050 0.047 0.000 2.561 275 N CB -0.466 38.057 38.487 0.060 0.000 0.565 275 N HN 0.186 nan 8.380 nan 0.000 0.714 276 S N -0.162 115.579 115.700 0.069 0.000 2.607 276 S HA 0.067 4.538 4.470 0.002 0.000 0.224 276 S C 0.951 175.587 174.600 0.060 0.000 0.969 276 S CA -0.070 58.173 58.200 0.073 0.000 0.927 276 S CB 0.137 63.379 63.200 0.070 0.000 0.772 276 S HN 0.422 nan 8.310 nan 0.000 0.533 277 L N 2.318 123.582 121.223 0.068 0.000 2.462 277 L HA 0.361 4.702 4.340 0.002 0.000 0.272 277 L C 1.510 178.332 176.870 -0.080 0.000 1.166 277 L CA -0.039 54.811 54.840 0.017 0.000 0.880 277 L CB -0.115 41.992 42.059 0.080 0.000 1.142 277 L HN 0.268 nan 8.230 nan 0.000 0.473 278 A N 4.415 127.135 122.820 -0.167 0.000 1.908 278 A HA -0.155 4.167 4.320 0.002 0.000 0.218 278 A C 2.154 179.470 177.584 -0.447 0.000 1.181 278 A CA 1.937 53.756 52.037 -0.362 0.000 0.627 278 A CB -0.672 18.030 19.000 -0.495 0.000 0.818 278 A HN 0.618 nan 8.150 nan 0.000 0.445 279 V N -1.240 118.407 119.914 -0.446 0.000 2.490 279 V HA -0.221 3.900 4.120 0.002 0.000 0.250 279 V C 1.937 177.726 176.094 -0.509 0.000 1.061 279 V CA 1.841 63.813 62.300 -0.547 0.000 1.064 279 V CB -0.697 30.733 31.823 -0.655 0.000 0.670 279 V HN 0.675 nan 8.190 nan 0.000 0.461 280 Y N 0.396 120.595 120.300 -0.169 0.000 2.471 280 Y HA 0.241 4.793 4.550 0.003 0.000 0.286 280 Y C 2.009 177.830 175.900 -0.131 0.000 1.188 280 Y CA 0.248 58.270 58.100 -0.130 0.000 1.286 280 Y CB -0.268 38.143 38.460 -0.082 0.000 1.072 280 Y HN 0.404 nan 8.280 nan 0.000 0.517 281 N N -1.080 117.558 118.700 -0.103 0.000 2.325 281 N HA 0.091 4.833 4.740 0.002 0.000 0.220 281 N C -0.113 175.206 175.510 -0.319 0.000 1.176 281 N CA 0.190 53.175 53.050 -0.109 0.000 0.861 281 N CB 1.159 39.642 38.487 -0.005 0.000 1.230 281 N HN 0.011 nan 8.380 nan 0.000 0.479 282 I N 5.064 125.327 120.570 -0.511 0.000 2.471 282 I HA 0.192 4.364 4.170 0.002 0.000 0.286 282 I C -1.990 173.694 176.117 -0.721 0.000 1.079 282 I CA -1.903 58.937 61.300 -0.767 0.000 1.398 282 I CB 0.524 37.970 38.000 -0.924 0.000 1.403 282 I HN -0.123 nan 8.210 nan 0.000 0.530 283 P HA 0.300 nan 4.420 nan 0.000 0.277 283 P C -1.011 175.661 177.300 -1.047 0.000 1.240 283 P CA -0.476 62.056 63.100 -0.947 0.000 0.798 283 P CB 1.277 32.336 31.700 -1.068 0.000 0.979 284 L N 2.435 123.016 121.223 -1.069 0.000 2.366 284 L HA 0.433 4.774 4.340 0.002 0.000 0.266 284 L C -0.416 176.055 176.870 -0.665 0.000 1.010 284 L CA -0.500 53.930 54.840 -0.683 0.000 0.879 284 L CB 0.236 42.064 42.059 -0.385 0.000 1.228 284 L HN 0.208 nan 8.230 nan 0.000 0.439 285 F N 2.268 121.981 119.950 -0.395 0.000 2.507 285 F HA 0.609 5.137 4.527 0.002 0.000 0.327 285 F C -1.997 173.586 175.800 -0.362 0.000 1.068 285 F CA -3.032 54.610 58.000 -0.597 0.000 0.965 285 F CB 0.794 38.958 39.000 -1.393 0.000 1.192 285 F HN 0.204 nan 8.300 nan 0.000 0.476 286 P HA 0.110 nan 4.420 nan 0.000 0.267 286 P C -0.368 177.002 177.300 0.118 0.000 1.205 286 P CA 0.502 63.581 63.100 -0.035 0.000 0.765 286 P CB 0.331 31.909 31.700 -0.204 0.000 0.828 287 D N -0.193 120.257 120.400 0.084 0.000 3.059 287 D HA -0.206 4.435 4.640 0.002 0.000 0.220 287 D C -0.187 176.184 176.300 0.118 0.000 1.169 287 D CA 1.306 55.372 54.000 0.110 0.000 0.902 287 D CB -1.429 39.470 40.800 0.166 0.000 1.116 287 D HN 0.496 nan 8.370 nan 0.000 0.417 288 D N -0.556 119.903 120.400 0.099 0.000 2.210 288 D HA 0.362 5.003 4.640 0.002 0.000 0.249 288 D C -2.219 174.056 176.300 -0.043 0.000 1.078 288 D CA -1.579 52.467 54.000 0.077 0.000 0.875 288 D CB 1.211 42.099 40.800 0.146 0.000 1.175 288 D HN -0.118 nan 8.370 nan 0.000 0.440 292 R N -1.049 119.479 120.500 0.046 0.000 2.083 292 R HA -0.095 4.246 4.340 0.002 0.000 0.237 292 R C 1.829 178.220 176.300 0.153 0.000 1.137 292 R CA 2.266 58.410 56.100 0.072 0.000 0.951 292 R CB -0.357 29.970 30.300 0.045 0.000 0.851 292 R HN 0.494 nan 8.270 nan 0.000 0.434 293 F N 0.666 120.628 119.950 0.021 0.000 2.259 293 F HA -0.062 4.466 4.527 0.002 0.000 0.298 293 F C 1.880 177.723 175.800 0.071 0.000 1.088 293 F CA 0.767 58.772 58.000 0.008 0.000 1.358 293 F CB -0.023 38.902 39.000 -0.125 0.000 1.040 293 F HN -0.023 nan 8.300 nan 0.000 0.505 294 I N -0.118 120.486 120.570 0.057 0.000 2.361 294 I HA -0.319 3.853 4.170 0.002 0.000 0.251 294 I C 2.575 178.590 176.117 -0.170 0.000 1.133 294 I CA 1.608 62.846 61.300 -0.103 0.000 1.413 294 I CB -1.374 36.550 38.000 -0.127 0.000 1.073 294 I HN 0.317 nan 8.210 nan 0.000 0.424 295 H N 0.980 119.948 119.070 -0.170 0.000 2.363 295 H HA -0.186 4.372 4.556 0.002 0.000 0.301 295 H C 2.203 177.431 175.328 -0.167 0.000 1.074 295 H CA 1.817 57.773 56.048 -0.154 0.000 1.354 295 H CB 0.247 29.945 29.762 -0.106 0.000 1.397 295 H HN 0.413 nan 8.280 nan 0.000 0.516 296 Q N 0.620 120.323 119.800 -0.162 0.000 2.096 296 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 296 Q C 2.547 178.333 176.000 -0.357 0.000 0.982 296 Q CA 1.586 57.249 55.803 -0.233 0.000 0.850 296 Q CB -0.041 28.625 28.738 -0.121 0.000 0.901 296 Q HN 0.488 nan 8.270 nan 0.000 0.422 297 L N 0.206 121.129 121.223 -0.500 0.000 2.046 297 L HA -0.170 4.172 4.340 0.002 0.000 0.208 297 L C 2.656 179.347 176.870 -0.299 0.000 1.077 297 L CA 0.909 55.498 54.840 -0.420 0.000 0.747 297 L CB -0.764 41.023 42.059 -0.454 0.000 0.896 297 L HN 0.345 nan 8.230 nan 0.000 0.432 298 A N 0.324 122.956 122.820 -0.314 0.000 1.865 298 A HA -0.262 4.059 4.320 0.002 0.000 0.217 298 A C 2.143 179.561 177.584 -0.277 0.000 1.191 298 A CA 1.991 53.854 52.037 -0.289 0.000 0.623 298 A CB -0.570 18.238 19.000 -0.320 0.000 0.826 298 A HN 0.462 nan 8.150 nan 0.000 0.444 299 E N -0.332 119.663 120.200 -0.342 0.000 2.160 299 E HA -0.192 4.159 4.350 0.002 0.000 0.195 299 E C 1.633 178.133 176.600 -0.168 0.000 0.991 299 E CA 1.366 57.614 56.400 -0.254 0.000 0.810 299 E CB -0.146 29.401 29.700 -0.255 0.000 0.742 299 E HN 0.759 nan 8.360 nan 0.000 0.466 300 E N 0.296 120.395 120.200 -0.169 0.000 2.489 300 E HA -0.051 4.301 4.350 0.002 0.000 0.193 300 E C -0.240 176.294 176.600 -0.109 0.000 1.057 300 E CA 0.067 56.395 56.400 -0.121 0.000 0.866 300 E CB 0.249 29.880 29.700 -0.116 0.000 0.916 300 E HN 0.093 nan 8.360 nan 0.000 0.500 301 D N 0.366 120.689 120.400 -0.128 0.000 2.870 301 D HA -0.199 4.443 4.640 0.002 0.000 0.228 301 D C 0.143 176.381 176.300 -0.104 0.000 1.147 301 D CA 0.619 54.553 54.000 -0.110 0.000 0.757 301 D CB -0.623 40.129 40.800 -0.081 0.000 1.091 301 D HN 0.134 nan 8.370 nan 0.000 0.429 302 R N -0.323 120.101 120.500 -0.127 0.000 2.546 302 R HA 0.290 4.631 4.340 0.002 0.000 0.320 302 R C 1.783 178.006 176.300 -0.127 0.000 1.021 302 R CA -0.299 55.736 56.100 -0.109 0.000 1.088 302 R CB 0.290 30.530 30.300 -0.101 0.000 1.278 302 R HN 0.295 nan 8.270 nan 0.000 0.557 303 L N 0.292 121.420 121.223 -0.158 0.000 2.201 303 L HA -0.082 4.259 4.340 0.002 0.000 0.212 303 L C 1.378 178.137 176.870 -0.185 0.000 1.105 303 L CA 1.285 56.003 54.840 -0.203 0.000 0.775 303 L CB 0.032 41.943 42.059 -0.248 0.000 0.913 303 L HN 0.275 nan 8.230 nan 0.000 0.440 304 L N -1.235 119.920 121.223 -0.115 0.000 2.628 304 L HA 0.042 4.383 4.340 0.002 0.000 0.229 304 L C 1.757 178.609 176.870 -0.030 0.000 1.137 304 L CA 0.168 54.975 54.840 -0.056 0.000 0.909 304 L CB -0.054 41.994 42.059 -0.018 0.000 1.137 304 L HN 0.128 nan 8.230 nan 0.000 0.470 305 K N -0.550 119.824 120.400 -0.043 0.000 2.387 305 K HA 0.208 4.530 4.320 0.002 0.000 0.197 305 K C 0.304 176.902 176.600 -0.004 0.000 1.127 305 K CA 0.094 56.370 56.287 -0.018 0.000 0.950 305 K CB 1.181 33.668 32.500 -0.022 0.000 1.017 305 K HN -0.043 nan 8.250 nan 0.000 0.519 306 V N 3.469 123.374 119.914 -0.014 0.000 2.385 306 V HA 0.072 4.193 4.120 0.002 0.000 0.269 306 V C 0.437 176.549 176.094 0.030 0.000 1.043 306 V CA -0.617 61.699 62.300 0.027 0.000 0.906 306 V CB 0.994 32.848 31.823 0.052 0.000 0.995 306 V HN 0.280 nan 8.190 nan 0.000 0.467 307 S N 5.125 120.860 115.700 0.059 0.000 2.608 307 S HA 0.341 4.813 4.470 0.002 0.000 0.261 307 S C 1.128 175.780 174.600 0.087 0.000 1.314 307 S CA -0.479 57.760 58.200 0.065 0.000 0.992 307 S CB 0.698 63.946 63.200 0.081 0.000 0.935 307 S HN 0.523 nan 8.310 nan 0.000 0.564 308 L N 1.384 122.656 121.223 0.082 0.000 2.079 308 L HA -0.141 4.200 4.340 0.002 0.000 0.210 308 L C 3.061 180.080 176.870 0.247 0.000 1.081 308 L CA 1.692 56.592 54.840 0.100 0.000 0.752 308 L CB -0.755 41.419 42.059 0.191 0.000 0.896 308 L HN 1.003 nan 8.230 nan 0.000 0.433 309 S N -1.705 114.148 115.700 0.256 0.000 2.355 309 S HA -0.163 4.309 4.470 0.002 0.000 0.222 309 S C 2.043 176.790 174.600 0.245 0.000 1.031 309 S CA 1.360 59.732 58.200 0.287 0.000 0.993 309 S CB -0.460 62.855 63.200 0.193 0.000 0.859 309 S HN 0.348 nan 8.310 nan 0.000 0.453 310 S N 1.327 117.134 115.700 0.178 0.000 2.383 310 S HA 0.082 4.553 4.470 0.002 0.000 0.227 310 S C 1.320 176.014 174.600 0.156 0.000 1.026 310 S CA 0.914 59.202 58.200 0.147 0.000 0.981 310 S CB -0.700 62.571 63.200 0.119 0.000 0.818 310 S HN 0.525 nan 8.310 nan 0.000 0.472 311 F N 1.537 121.495 119.950 0.015 0.000 2.027 311 F HA -0.240 4.289 4.527 0.002 0.000 0.297 311 F C 1.861 177.609 175.800 -0.087 0.000 1.129 311 F CA 1.716 59.674 58.000 -0.069 0.000 1.195 311 F CB -0.632 38.157 39.000 -0.353 0.000 0.960 311 F HN 0.240 nan 8.300 nan 0.000 0.485 312 W N 0.254 121.681 121.300 0.212 0.000 2.374 312 W HA -0.134 4.528 4.660 0.002 0.000 0.288 312 W C 2.398 178.889 176.519 -0.047 0.000 1.218 312 W CA 0.931 58.328 57.345 0.087 0.000 1.245 312 W CB -0.526 29.042 29.460 0.181 0.000 1.126 312 W HN 0.058 nan 8.180 nan 0.000 0.545 313 I N 0.275 120.955 120.570 0.183 0.000 2.202 313 I HA -0.251 3.920 4.170 0.002 0.000 0.242 313 I C 2.107 178.189 176.117 -0.059 0.000 1.091 313 I CA 1.504 62.847 61.300 0.071 0.000 1.368 313 I CB -0.511 37.536 38.000 0.079 0.000 1.058 313 I HN 0.011 nan 8.210 nan 0.000 0.410 314 E N 0.470 120.591 120.200 -0.131 0.000 2.208 314 E HA -0.210 4.141 4.350 0.002 0.000 0.193 314 E C 2.084 178.240 176.600 -0.739 0.000 0.988 314 E CA 0.740 56.986 56.400 -0.258 0.000 0.828 314 E CB -0.121 29.578 29.700 -0.003 0.000 0.763 314 E HN 0.290 nan 8.360 nan 0.000 0.478 315 L N 1.505 122.149 121.223 -0.965 0.000 1.990 315 L HA -0.289 4.053 4.340 0.002 0.000 0.213 315 L C 2.443 179.059 176.870 -0.423 0.000 1.072 315 L CA 1.996 56.214 54.840 -1.037 0.000 0.755 315 L CB -0.418 41.234 42.059 -0.679 0.000 0.889 315 L HN 0.020 nan 8.230 nan 0.000 0.432 316 Q N -0.175 119.530 119.800 -0.158 0.000 1.994 316 Q HA -0.226 4.116 4.340 0.002 0.000 0.198 316 Q C 2.278 178.316 176.000 0.064 0.000 0.976 316 Q CA 2.169 57.981 55.803 0.014 0.000 0.828 316 Q CB -0.461 28.315 28.738 0.063 0.000 0.894 316 Q HN 0.667 nan 8.270 nan 0.000 0.432 317 E N -0.421 119.762 120.200 -0.028 0.000 2.118 317 E HA -0.222 4.130 4.350 0.002 0.000 0.195 317 E C 1.657 178.243 176.600 -0.024 0.000 0.992 317 E CA 1.122 57.480 56.400 -0.070 0.000 0.804 317 E CB 0.054 29.699 29.700 -0.092 0.000 0.741 317 E HN 0.251 nan 8.360 nan 0.000 0.458 318 R N -1.163 119.361 120.500 0.041 0.000 2.307 318 R HA 0.137 4.478 4.340 0.002 0.000 0.200 318 R C 1.991 178.455 176.300 0.274 0.000 0.893 318 R CA 0.401 56.608 56.100 0.179 0.000 1.042 318 R CB 0.462 30.814 30.300 0.087 0.000 1.059 318 R HN 0.184 nan 8.270 nan 0.000 0.530 319 Q N -0.423 119.424 119.800 0.079 0.000 2.599 319 Q HA 0.049 4.390 4.340 0.002 0.000 0.229 319 Q C 0.904 176.818 176.000 -0.143 0.000 0.800 319 Q CA -0.059 55.709 55.803 -0.057 0.000 0.937 319 Q CB 0.836 29.501 28.738 -0.122 0.000 1.285 319 Q HN 0.015 nan 8.270 nan 0.000 0.600 320 E N 0.847 121.019 120.200 -0.046 0.000 2.371 320 E HA -0.067 4.285 4.350 0.002 0.000 0.194 320 E C 1.737 178.333 176.600 -0.007 0.000 1.012 320 E CA 0.425 56.816 56.400 -0.016 0.000 0.860 320 E CB -0.017 29.736 29.700 0.088 0.000 0.811 320 E HN 0.482 nan 8.360 nan 0.000 0.502 321 F N 2.098 122.043 119.950 -0.007 0.000 2.216 321 F HA -0.052 4.476 4.527 0.003 0.000 0.300 321 F C 1.728 177.534 175.800 0.009 0.000 1.085 321 F CA 0.874 58.876 58.000 0.002 0.000 1.326 321 F CB -0.438 38.556 39.000 -0.010 0.000 1.027 321 F HN -0.177 nan 8.300 nan 0.000 0.497 322 K N 0.728 120.500 120.400 -1.046 0.000 2.280 322 K HA -0.079 4.242 4.320 0.002 0.000 0.202 322 K C 1.737 178.179 176.600 -0.264 0.000 1.047 322 K CA 1.420 57.269 56.287 -0.731 0.000 0.942 322 K CB -0.458 31.592 32.500 -0.750 0.000 0.739 322 K HN 0.351 nan 8.250 nan 0.000 0.457 323 L N 0.933 122.049 121.223 -0.178 0.000 2.395 323 L HA 0.008 4.350 4.340 0.002 0.000 0.218 323 L C 0.412 177.273 176.870 -0.015 0.000 1.130 323 L CA 0.573 55.373 54.840 -0.065 0.000 0.826 323 L CB -0.262 41.786 42.059 -0.018 0.000 0.941 323 L HN 0.004 nan 8.230 nan 0.000 0.451 324 S N -0.524 115.181 115.700 0.008 0.000 3.608 324 S HA -0.122 4.349 4.470 0.002 0.000 0.382 324 S C -0.225 174.401 174.600 0.043 0.000 0.945 324 S CA 0.378 58.605 58.200 0.045 0.000 1.256 324 S CB -1.073 62.148 63.200 0.035 0.000 0.913 324 S HN 0.128 nan 8.310 nan 0.000 0.518 325 V N 0.886 120.834 119.914 0.058 0.000 2.924 325 V HA 0.323 4.445 4.120 0.002 0.000 0.300 325 V C 0.314 176.455 176.094 0.079 0.000 1.227 325 V CA -0.750 61.586 62.300 0.061 0.000 0.954 325 V CB 2.373 34.234 31.823 0.063 0.000 1.055 325 V HN 0.452 nan 8.190 nan 0.000 0.429 326 T N 4.009 118.600 114.554 0.061 0.000 2.829 326 T HA 0.309 4.660 4.350 0.002 0.000 0.293 326 T C 0.073 174.822 174.700 0.080 0.000 0.970 326 T CA 0.430 62.563 62.100 0.054 0.000 1.168 326 T CB 0.330 69.212 68.868 0.023 0.000 0.911 326 T HN 0.640 nan 8.240 nan 0.000 0.535 327 S N 2.014 117.761 115.700 0.078 0.000 2.548 327 S HA 0.772 5.243 4.470 0.002 0.000 0.286 327 S C -0.314 174.230 174.600 -0.093 0.000 1.098 327 S CA -0.962 57.284 58.200 0.077 0.000 0.930 327 S CB 1.876 65.228 63.200 0.254 0.000 1.070 327 S HN 0.868 nan 8.310 nan 0.000 0.480 328 S N 0.941 116.497 115.700 -0.241 0.000 2.627 328 S HA 0.897 5.368 4.470 0.002 0.000 0.283 328 S C -0.837 173.434 174.600 -0.548 0.000 1.127 328 S CA -0.647 57.369 58.200 -0.306 0.000 0.863 328 S CB 1.050 64.173 63.200 -0.128 0.000 1.121 328 S HN 0.436 nan 8.310 nan 0.000 0.479 332 I N 0.748 121.161 120.570 -0.261 0.000 2.608 332 I HA 0.717 4.888 4.170 0.002 0.000 0.295 332 I C -0.202 175.735 176.117 -0.301 0.000 1.049 332 I CA -0.979 60.061 61.300 -0.433 0.000 1.063 332 I CB 2.550 40.145 38.000 -0.675 0.000 1.248 332 I HN 0.461 nan 8.210 nan 0.000 0.424 333 S N 3.324 118.843 115.700 -0.301 0.000 2.750 333 S HA 0.868 5.339 4.470 0.002 0.000 0.276 333 S C -0.602 173.913 174.600 -0.142 0.000 1.165 333 S CA -0.151 57.952 58.200 -0.162 0.000 1.047 333 S CB 1.124 64.265 63.200 -0.098 0.000 1.056 333 S HN 1.041 nan 8.310 nan 0.000 0.481 334 G N 2.998 111.748 108.800 -0.083 0.000 2.348 334 G HA2 0.415 4.377 3.960 0.002 0.000 0.296 334 G HA3 0.415 4.377 3.960 0.002 0.000 0.296 334 G C -2.415 172.429 174.900 -0.094 0.000 1.258 334 G CA -0.531 44.553 45.100 -0.027 0.000 0.868 334 G HN 0.504 nan 8.290 nan 0.000 0.488 335 Y N 0.941 121.365 120.300 0.208 0.000 2.377 335 Y HA 0.606 5.158 4.550 0.003 0.000 0.339 335 Y C 0.978 176.841 175.900 -0.061 0.000 1.011 335 Y CA -0.391 57.753 58.100 0.074 0.000 1.093 335 Y CB 2.161 40.648 38.460 0.045 0.000 1.201 335 Y HN 0.457 nan 8.280 nan 0.000 0.455 336 S N 3.070 118.693 115.700 -0.129 0.000 2.568 336 S HA 0.065 4.536 4.470 0.002 0.000 0.282 336 S C 1.362 175.896 174.600 -0.111 0.000 1.338 336 S CA -0.464 57.535 58.200 -0.333 0.000 1.045 336 S CB 0.517 63.538 63.200 -0.298 0.000 0.873 336 S HN 0.691 nan 8.310 nan 0.000 0.516 337 L N 0.950 122.095 121.223 -0.130 0.000 2.056 337 L HA 0.005 4.347 4.340 0.002 0.000 0.207 337 L C 1.202 178.054 176.870 -0.030 0.000 1.078 337 L CA 0.977 55.794 54.840 -0.039 0.000 0.749 337 L CB -0.320 41.725 42.059 -0.024 0.000 0.901 337 L HN 0.716 nan 8.230 nan 0.000 0.433 338 A N -0.869 121.921 122.820 -0.049 0.000 2.330 338 A HA 0.489 4.810 4.320 0.002 0.000 0.327 338 A C -0.173 177.396 177.584 -0.025 0.000 1.155 338 A CA -0.405 51.618 52.037 -0.023 0.000 0.803 338 A CB 0.665 19.657 19.000 -0.014 0.000 1.208 338 A HN 0.050 nan 8.150 nan 0.000 0.477 339 T N 5.145 119.698 114.554 -0.000 0.000 2.829 339 T HA 0.319 4.670 4.350 0.002 0.000 0.293 339 T C -2.207 172.498 174.700 0.008 0.000 0.970 339 T CA -0.006 62.101 62.100 0.013 0.000 1.168 339 T CB -0.045 68.841 68.868 0.030 0.000 0.911 339 T HN 0.522 nan 8.240 nan 0.000 0.535 340 P HA 0.197 nan 4.420 nan 0.000 0.276 340 P C 0.072 177.382 177.300 0.017 0.000 1.243 340 P CA -0.319 62.770 63.100 -0.019 0.000 0.768 340 P CB 0.895 32.568 31.700 -0.046 0.000 0.856 341 S N 1.696 117.414 115.700 0.030 0.000 2.820 341 S HA 0.125 4.597 4.470 0.002 0.000 0.265 341 S C 0.203 174.892 174.600 0.148 0.000 1.043 341 S CA -0.386 57.874 58.200 0.100 0.000 1.245 341 S CB -0.322 62.936 63.200 0.097 0.000 1.187 341 S HN 0.236 nan 8.310 nan 0.000 0.673 342 L N 2.685 123.934 121.223 0.043 0.000 2.367 342 L HA 0.549 4.891 4.340 0.002 0.000 0.275 342 L C -1.260 175.578 176.870 -0.054 0.000 1.129 342 L CA 0.024 54.882 54.840 0.031 0.000 0.839 342 L CB 0.015 42.028 42.059 -0.076 0.000 1.133 342 L HN 0.282 nan 8.230 nan 0.000 0.453 343 F N 6.374 126.254 119.950 -0.117 0.000 2.325 343 F HA 0.434 4.962 4.527 0.002 0.000 0.369 343 F C -1.727 173.938 175.800 -0.225 0.000 1.095 343 F CA -2.365 55.523 58.000 -0.185 0.000 1.082 343 F CB 0.415 39.441 39.000 0.044 0.000 1.289 343 F HN 0.444 nan 8.300 nan 0.000 0.462 344 P HA -0.033 nan 4.420 nan 0.000 0.261 344 P C -0.111 177.242 177.300 0.088 0.000 1.165 344 P CA 0.238 63.286 63.100 -0.087 0.000 0.759 344 P CB 0.484 32.066 31.700 -0.197 0.000 0.772 345 S N 1.327 117.121 115.700 0.157 0.000 2.641 345 S HA 0.132 4.603 4.470 0.002 0.000 0.261 345 S C 1.476 176.175 174.600 0.164 0.000 1.257 345 S CA 0.195 58.488 58.200 0.155 0.000 0.983 345 S CB 0.381 63.664 63.200 0.139 0.000 0.990 345 S HN 0.446 nan 8.310 nan 0.000 0.572 346 S N 0.007 115.791 115.700 0.141 0.000 2.474 346 S HA 0.009 4.480 4.470 0.002 0.000 0.235 346 S C 1.813 176.491 174.600 0.130 0.000 0.997 346 S CA 0.480 58.759 58.200 0.132 0.000 0.949 346 S CB -1.024 62.236 63.200 0.102 0.000 0.766 346 S HN 1.023 nan 8.310 nan 0.000 0.517 347 A N 2.380 125.279 122.820 0.131 0.000 1.897 347 A HA -0.024 4.297 4.320 0.002 0.000 0.215 347 A C 1.949 179.661 177.584 0.213 0.000 1.181 347 A CA 1.317 53.436 52.037 0.136 0.000 0.620 347 A CB -0.636 18.440 19.000 0.125 0.000 0.821 347 A HN 0.441 nan 8.150 nan 0.000 0.443 348 D N -0.563 119.962 120.400 0.209 0.000 2.117 348 D HA -0.008 4.633 4.640 0.002 0.000 0.197 348 D C 0.934 177.381 176.300 0.244 0.000 0.987 348 D CA 1.876 55.989 54.000 0.189 0.000 0.829 348 D CB -0.131 40.820 40.800 0.253 0.000 0.961 348 D HN 0.475 nan 8.370 nan 0.000 0.460 349 V N -2.270 117.798 119.914 0.257 0.000 3.087 349 V HA 0.552 4.673 4.120 0.002 0.000 0.306 349 V C -0.903 175.323 176.094 0.219 0.000 1.187 349 V CA -1.117 61.344 62.300 0.267 0.000 0.999 349 V CB 2.632 34.654 31.823 0.331 0.000 1.049 349 V HN -0.136 nan 8.190 nan 0.000 0.431 350 I N 2.663 123.355 120.570 0.203 0.000 2.406 350 I HA 0.593 4.765 4.170 0.002 0.000 0.290 350 I C -0.802 175.427 176.117 0.188 0.000 0.999 350 I CA -0.964 60.440 61.300 0.174 0.000 1.124 350 I CB 2.196 40.290 38.000 0.157 0.000 1.289 350 I HN 0.516 nan 8.210 nan 0.000 0.441 351 V N 7.672 127.686 119.914 0.168 0.000 2.284 351 V HA 0.313 4.434 4.120 0.002 0.000 0.274 351 V C -2.123 174.058 176.094 0.145 0.000 1.023 351 V CA -1.590 60.803 62.300 0.155 0.000 0.808 351 V CB 0.712 32.602 31.823 0.110 0.000 1.035 351 V HN 0.590 nan 8.190 nan 0.000 0.445 352 P HA 0.123 nan 4.420 nan 0.000 0.269 352 P C 0.886 178.265 177.300 0.132 0.000 1.217 352 P CA -0.390 62.817 63.100 0.178 0.000 0.783 352 P CB 0.647 32.484 31.700 0.228 0.000 0.898 353 K N -0.378 120.092 120.400 0.117 0.000 2.362 353 K HA 0.033 4.355 4.320 0.002 0.000 0.200 353 K C 0.602 177.262 176.600 0.101 0.000 1.046 353 K CA 0.663 57.004 56.287 0.090 0.000 0.952 353 K CB 0.080 32.630 32.500 0.082 0.000 0.753 353 K HN 0.256 nan 8.250 nan 0.000 0.466 354 S N -0.269 115.501 115.700 0.118 0.000 2.569 354 S HA 0.255 4.726 4.470 0.002 0.000 0.280 354 S C 0.259 174.931 174.600 0.120 0.000 1.111 354 S CA -1.075 57.192 58.200 0.111 0.000 0.887 354 S CB 1.977 65.242 63.200 0.109 0.000 1.095 354 S HN 0.294 nan 8.310 nan 0.000 0.476 355 R N 2.133 122.686 120.500 0.089 0.000 2.092 355 R HA 0.003 4.344 4.340 0.002 0.000 0.231 355 R C 1.632 178.001 176.300 0.114 0.000 1.119 355 R CA 1.500 57.650 56.100 0.083 0.000 0.970 355 R CB -0.299 30.024 30.300 0.038 0.000 0.864 355 R HN 0.675 nan 8.270 nan 0.000 0.440 356 K N 0.221 120.670 120.400 0.082 0.000 2.057 356 K HA -0.205 4.116 4.320 0.002 0.000 0.207 356 K C 2.222 178.851 176.600 0.048 0.000 1.049 356 K CA 1.705 58.025 56.287 0.055 0.000 0.931 356 K CB -0.047 32.482 32.500 0.049 0.000 0.714 356 K HN 0.233 nan 8.250 nan 0.000 0.440 357 Q N -0.236 119.623 119.800 0.099 0.000 2.079 357 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 357 Q C 1.902 177.913 176.000 0.017 0.000 0.974 357 Q CA 1.404 57.272 55.803 0.108 0.000 0.840 357 Q CB -0.112 28.752 28.738 0.210 0.000 0.898 357 Q HN 0.273 nan 8.270 nan 0.000 0.430 358 F N 0.992 120.912 119.950 -0.050 0.000 2.069 358 F HA -0.230 4.298 4.527 0.002 0.000 0.298 358 F C 2.173 177.870 175.800 -0.172 0.000 1.113 358 F CA 1.782 59.728 58.000 -0.089 0.000 1.214 358 F CB -0.036 38.928 39.000 -0.061 0.000 0.978 358 F HN -0.046 nan 8.300 nan 0.000 0.474 359 R N -0.015 120.495 120.500 0.017 0.000 2.096 359 R HA -0.132 4.210 4.340 0.002 0.000 0.235 359 R C 2.427 178.529 176.300 -0.330 0.000 1.127 359 R CA 1.212 57.234 56.100 -0.129 0.000 0.968 359 R CB -0.764 29.527 30.300 -0.015 0.000 0.861 359 R HN 0.428 nan 8.270 nan 0.000 0.440 360 A N 0.855 123.458 122.820 -0.361 0.000 1.930 360 A HA -0.095 4.226 4.320 0.002 0.000 0.217 360 A C 2.088 179.148 177.584 -0.873 0.000 1.175 360 A CA 1.057 52.747 52.037 -0.577 0.000 0.627 360 A CB -0.329 18.366 19.000 -0.508 0.000 0.815 360 A HN 0.169 nan 8.150 nan 0.000 0.443 361 I N -0.566 119.555 120.570 -0.748 0.000 2.252 361 I HA -0.220 3.951 4.170 0.002 0.000 0.245 361 I C 2.492 178.341 176.117 -0.446 0.000 1.102 361 I CA 1.733 62.689 61.300 -0.573 0.000 1.385 361 I CB -0.217 37.533 38.000 -0.417 0.000 1.064 361 I HN 0.336 nan 8.210 nan 0.000 0.414 362 K N 1.617 121.631 120.400 -0.644 0.000 2.097 362 K HA -0.234 4.088 4.320 0.002 0.000 0.206 362 K C 2.235 178.538 176.600 -0.496 0.000 1.049 362 K CA 1.466 57.295 56.287 -0.762 0.000 0.933 362 K CB -0.046 31.815 32.500 -1.066 0.000 0.717 362 K HN 0.097 nan 8.250 nan 0.000 0.442 363 K N -0.324 119.815 120.400 -0.435 0.000 2.280 363 K HA -0.161 4.161 4.320 0.002 0.000 0.202 363 K C 1.586 178.083 176.600 -0.172 0.000 1.047 363 K CA 1.085 57.193 56.287 -0.299 0.000 0.942 363 K CB -0.064 32.250 32.500 -0.311 0.000 0.739 363 K HN 0.165 nan 8.250 nan 0.000 0.457 364 Y N 0.941 121.169 120.300 -0.121 0.000 2.256 364 Y HA -0.224 4.327 4.550 0.001 0.000 0.288 364 Y C 2.026 177.984 175.900 0.096 0.000 1.155 364 Y CA 0.668 58.754 58.100 -0.024 0.000 1.203 364 Y CB -0.092 38.347 38.460 -0.036 0.000 0.980 364 Y HN 0.076 nan 8.280 nan 0.000 0.530 365 I N -0.849 119.869 120.570 0.246 0.000 2.270 365 I HA -0.170 4.001 4.170 0.002 0.000 0.239 365 I C 2.498 178.794 176.117 0.298 0.000 1.080 365 I CA 2.032 63.533 61.300 0.335 0.000 1.383 365 I CB -1.792 36.366 38.000 0.264 0.000 1.097 365 I HN 0.238 nan 8.210 nan 0.000 0.420 366 T N -1.295 113.300 114.554 0.067 0.000 3.023 366 T HA 0.024 4.376 4.350 0.002 0.000 0.266 366 T C 1.694 176.453 174.700 0.098 0.000 1.093 366 T CA 0.996 63.118 62.100 0.037 0.000 1.129 366 T CB -0.642 68.170 68.868 -0.094 0.000 0.899 366 T HN 0.343 nan 8.240 nan 0.000 0.491 367 G N 0.256 109.101 108.800 0.076 0.000 3.042 367 G HA2 0.246 4.207 3.960 0.002 0.000 0.212 367 G HA3 0.246 4.207 3.960 0.002 0.000 0.212 367 G C 0.298 175.251 174.900 0.088 0.000 1.166 367 G CA -0.335 44.802 45.100 0.062 0.000 0.767 367 G HN 0.523 nan 8.290 nan 0.000 0.546 368 E N 0.818 121.101 120.200 0.138 0.000 2.318 368 E HA 0.330 4.682 4.350 0.002 0.000 0.265 368 E C -0.263 176.273 176.600 -0.107 0.000 1.069 368 E CA -0.482 55.894 56.400 -0.041 0.000 0.893 368 E CB 0.599 30.198 29.700 -0.169 0.000 1.076 368 E HN -0.071 nan 8.360 nan 0.000 0.414 369 E N 2.577 122.648 120.200 -0.215 0.000 2.174 369 E HA 0.127 4.478 4.350 0.002 0.000 0.282 369 E C -0.657 175.788 176.600 -0.258 0.000 0.992 369 E CA -0.194 56.144 56.400 -0.102 0.000 0.803 369 E CB 0.773 30.452 29.700 -0.035 0.000 1.090 369 E HN 0.581 nan 8.360 nan 0.000 0.396 370 Y N 1.080 121.484 120.300 0.172 0.000 2.660 370 Y HA 0.011 4.563 4.550 0.003 0.000 0.254 370 Y C 1.409 177.471 175.900 0.271 0.000 1.176 370 Y CA -0.377 57.864 58.100 0.235 0.000 1.195 370 Y CB 0.520 39.168 38.460 0.314 0.000 1.190 370 Y HN 0.421 nan 8.280 nan 0.000 0.535 371 D N -0.376 120.175 120.400 0.251 0.000 2.264 371 D HA -0.083 4.558 4.640 0.002 0.000 0.208 371 D C 0.714 177.144 176.300 0.217 0.000 0.966 371 D CA 1.078 55.202 54.000 0.207 0.000 0.864 371 D CB -0.193 40.680 40.800 0.122 0.000 0.933 371 D HN 0.307 nan 8.370 nan 0.000 0.499 372 T N -4.069 110.570 114.554 0.142 0.000 2.901 372 T HA 0.306 4.657 4.350 0.002 0.000 0.293 372 T C 0.686 175.194 174.700 -0.320 0.000 1.084 372 T CA -0.794 61.333 62.100 0.044 0.000 1.008 372 T CB 2.426 71.288 68.868 -0.010 0.000 1.170 372 T HN -0.061 nan 8.240 nan 0.000 0.509 373 E N 0.174 120.053 120.200 -0.536 0.000 2.331 373 E HA -0.188 4.163 4.350 0.002 0.000 0.199 373 E C 1.471 177.784 176.600 -0.479 0.000 1.008 373 E CA 1.167 56.974 56.400 -0.989 0.000 0.843 373 E CB -0.013 29.430 29.700 -0.429 0.000 0.761 373 E HN 0.759 nan 8.360 nan 0.000 0.507 374 E N -0.475 119.566 120.200 -0.265 0.000 2.153 374 E HA -0.160 4.192 4.350 0.002 0.000 0.194 374 E C 1.997 178.500 176.600 -0.162 0.000 0.988 374 E CA 0.816 57.124 56.400 -0.154 0.000 0.811 374 E CB -0.166 29.478 29.700 -0.094 0.000 0.746 374 E HN 0.424 nan 8.360 nan 0.000 0.466 375 G N 1.197 109.849 108.800 -0.247 0.000 2.422 375 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 375 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 375 G C 1.659 176.423 174.900 -0.227 0.000 1.146 375 G CA 0.827 45.701 45.100 -0.376 0.000 0.769 375 G HN 0.340 nan 8.290 nan 0.000 0.547 376 A N 0.522 123.320 122.820 -0.038 0.000 1.929 376 A HA 0.179 4.500 4.320 0.002 0.000 0.216 376 A C 2.361 180.084 177.584 0.230 0.000 1.176 376 A CA 0.930 53.119 52.037 0.254 0.000 0.628 376 A CB -0.239 18.863 19.000 0.171 0.000 0.816 376 A HN 0.366 nan 8.150 nan 0.000 0.444 377 I N -0.640 119.985 120.570 0.091 0.000 2.179 377 I HA -0.246 3.925 4.170 0.002 0.000 0.242 377 I C 2.546 178.776 176.117 0.188 0.000 1.088 377 I CA 1.842 63.226 61.300 0.141 0.000 1.357 377 I CB -0.303 37.724 38.000 0.046 0.000 1.051 377 I HN 0.495 nan 8.210 nan 0.000 0.409 378 E N 1.209 121.460 120.200 0.086 0.000 2.106 378 E HA -0.215 4.137 4.350 0.002 0.000 0.192 378 E C 2.260 178.911 176.600 0.084 0.000 0.984 378 E CA 1.163 57.594 56.400 0.052 0.000 0.806 378 E CB -0.004 29.690 29.700 -0.010 0.000 0.750 378 E HN 0.465 nan 8.360 nan 0.000 0.458 379 A N 0.820 123.752 122.820 0.186 0.000 1.883 379 A HA -0.209 4.112 4.320 0.002 0.000 0.217 379 A C 2.035 179.820 177.584 0.335 0.000 1.186 379 A CA 1.543 53.762 52.037 0.304 0.000 0.624 379 A CB -1.023 18.282 19.000 0.508 0.000 0.822 379 A HN 0.549 nan 8.150 nan 0.000 0.444 380 F N 1.985 122.120 119.950 0.308 0.000 2.095 380 F HA -0.217 4.312 4.527 0.002 0.000 0.298 380 F C 2.692 178.478 175.800 -0.022 0.000 1.104 380 F CA 2.678 60.791 58.000 0.188 0.000 1.232 380 F CB -0.739 38.395 39.000 0.222 0.000 0.987 380 F HN 0.337 nan 8.300 nan 0.000 0.475 381 T N -1.571 112.886 114.554 -0.161 0.000 2.821 381 T HA -0.142 4.209 4.350 0.002 0.000 0.267 381 T C 1.828 176.326 174.700 -0.337 0.000 1.046 381 T CA 1.390 63.304 62.100 -0.310 0.000 1.139 381 T CB -0.686 68.141 68.868 -0.068 0.000 0.871 381 T HN 0.255 nan 8.240 nan 0.000 0.454 382 N N 1.474 119.983 118.700 -0.318 0.000 2.142 382 N HA 0.075 4.816 4.740 0.002 0.000 0.186 382 N C 1.965 177.102 175.510 -0.621 0.000 1.023 382 N CA 1.053 53.754 53.050 -0.581 0.000 0.852 382 N CB -0.378 37.567 38.487 -0.902 0.000 0.998 382 N HN 0.386 nan 8.380 nan 0.000 0.424 383 I N 1.840 122.186 120.570 -0.374 0.000 2.142 383 I HA -0.267 3.904 4.170 0.002 0.000 0.240 383 I C 2.452 178.467 176.117 -0.169 0.000 1.078 383 I CA 1.136 62.354 61.300 -0.136 0.000 1.343 383 I CB -0.577 37.445 38.000 0.038 0.000 1.046 383 I HN 0.300 nan 8.210 nan 0.000 0.405 384 R N 0.766 121.031 120.500 -0.393 0.000 2.120 384 R HA -0.160 4.181 4.340 0.002 0.000 0.234 384 R C 1.546 177.712 176.300 -0.225 0.000 1.123 384 R CA 1.663 57.537 56.100 -0.377 0.000 0.975 384 R CB -0.535 29.368 30.300 -0.661 0.000 0.866 384 R HN 0.258 nan 8.270 nan 0.000 0.446 385 D N 0.577 120.844 120.400 -0.222 0.000 2.097 385 D HA -0.131 4.511 4.640 0.002 0.000 0.197 385 D C 1.579 177.841 176.300 -0.064 0.000 0.984 385 D CA 1.010 54.925 54.000 -0.142 0.000 0.826 385 D CB -0.366 40.345 40.800 -0.148 0.000 0.973 385 D HN 0.177 nan 8.370 nan 0.000 0.460 386 F N 1.226 121.091 119.950 -0.141 0.000 2.095 386 F HA -0.168 4.360 4.527 0.001 0.000 0.298 386 F C 2.167 177.959 175.800 -0.014 0.000 1.104 386 F CA 1.283 59.270 58.000 -0.023 0.000 1.232 386 F CB -0.168 38.899 39.000 0.111 0.000 0.987 386 F HN -0.100 nan 8.300 nan 0.000 0.475 387 L N -0.440 120.899 121.223 0.193 0.000 2.046 387 L HA -0.248 4.094 4.340 0.002 0.000 0.208 387 L C 2.457 179.317 176.870 -0.017 0.000 1.077 387 L CA 1.252 56.157 54.840 0.108 0.000 0.747 387 L CB -0.821 41.282 42.059 0.074 0.000 0.896 387 L HN 0.238 nan 8.230 nan 0.000 0.432 388 L N -0.782 120.407 121.223 -0.056 0.000 2.027 388 L HA -0.226 4.115 4.340 0.002 0.000 0.206 388 L C 2.484 179.298 176.870 -0.093 0.000 1.074 388 L CA 1.182 55.979 54.840 -0.072 0.000 0.745 388 L CB -0.309 41.702 42.059 -0.080 0.000 0.898 388 L HN 0.185 nan 8.230 nan 0.000 0.433 389 L N -1.233 119.911 121.223 -0.130 0.000 2.044 389 L HA -0.065 4.276 4.340 0.002 0.000 0.205 389 L C 1.644 178.398 176.870 -0.194 0.000 1.075 389 L CA 0.999 55.748 54.840 -0.151 0.000 0.747 389 L CB -0.198 41.766 42.059 -0.159 0.000 0.903 389 L HN 0.129 nan 8.230 nan 0.000 0.435 393 T N 0.067 114.616 114.554 -0.008 0.000 2.909 393 T HA 0.607 4.958 4.350 0.002 0.000 0.299 393 T C -1.030 173.660 174.700 -0.016 0.000 1.073 393 T CA -0.418 61.682 62.100 0.001 0.000 0.999 393 T CB 0.928 69.813 68.868 0.028 0.000 1.098 393 T HN 0.305 nan 8.240 nan 0.000 0.477 394 N N 2.081 120.766 118.700 -0.026 0.000 2.477 394 N HA 0.531 5.273 4.740 0.002 0.000 0.284 394 N C -0.340 175.130 175.510 -0.066 0.000 1.182 394 N CA -0.635 52.385 53.050 -0.051 0.000 0.949 394 N CB 0.846 39.306 38.487 -0.044 0.000 1.204 394 N HN 0.562 nan 8.380 nan 0.000 0.526 395 L N 1.313 122.476 121.223 -0.100 0.000 2.439 395 L HA 0.089 4.430 4.340 0.002 0.000 0.269 395 L C 0.849 177.622 176.870 -0.162 0.000 1.179 395 L CA -0.286 54.477 54.840 -0.127 0.000 0.828 395 L CB 0.342 42.307 42.059 -0.158 0.000 1.106 395 L HN 0.192 nan 8.230 nan 0.000 0.467 396 Q N 1.704 121.296 119.800 -0.348 0.000 2.288 396 Q HA 0.251 4.593 4.340 0.002 0.000 0.254 396 Q C -0.321 175.541 176.000 -0.230 0.000 0.932 396 Q CA -0.177 55.384 55.803 -0.404 0.000 0.902 396 Q CB 1.662 29.854 28.738 -0.910 0.000 1.203 396 Q HN 0.720 nan 8.270 nan 0.000 0.415 397 S N 1.888 117.560 115.700 -0.047 0.000 2.638 397 S HA 0.846 5.318 4.470 0.002 0.000 0.298 397 S C -0.187 174.506 174.600 0.156 0.000 1.111 397 S CA -0.826 57.424 58.200 0.082 0.000 1.027 397 S CB 1.323 64.569 63.200 0.077 0.000 1.064 397 S HN 0.459 nan 8.310 nan 0.000 0.525 398 L N 0.964 122.330 121.223 0.239 0.000 2.445 398 L HA 0.561 4.902 4.340 0.002 0.000 0.262 398 L C -0.657 176.370 176.870 0.262 0.000 0.974 398 L CA -0.495 54.509 54.840 0.274 0.000 0.822 398 L CB 2.822 45.103 42.059 0.371 0.000 1.339 398 L HN 0.722 nan 8.230 nan 0.000 0.409 399 T N 0.961 115.635 114.554 0.201 0.000 2.797 399 T HA 0.484 4.835 4.350 0.002 0.000 0.279 399 T C 0.279 175.088 174.700 0.181 0.000 0.991 399 T CA -0.533 61.681 62.100 0.191 0.000 0.979 399 T CB 1.680 70.620 68.868 0.120 0.000 0.943 399 T HN 0.707 nan 8.240 nan 0.000 0.444 400 G N 1.344 110.281 108.800 0.228 0.000 2.544 400 G HA2 0.293 4.255 3.960 0.002 0.000 0.242 400 G HA3 0.293 4.255 3.960 0.002 0.000 0.242 400 G C 0.373 175.312 174.900 0.066 0.000 1.247 400 G CA -0.347 44.840 45.100 0.144 0.000 0.840 400 G HN 0.744 nan 8.290 nan 0.000 0.578 401 K N -0.128 120.279 120.400 0.011 0.000 2.412 401 K HA 0.105 4.426 4.320 0.002 0.000 0.202 401 K C 1.129 177.694 176.600 -0.057 0.000 1.102 401 K CA -0.312 55.966 56.287 -0.016 0.000 1.027 401 K CB 0.687 33.176 32.500 -0.018 0.000 0.931 401 K HN 0.412 nan 8.250 nan 0.000 0.557 402 R N 2.666 123.116 120.500 -0.084 0.000 2.248 402 R HA 0.030 4.371 4.340 0.002 0.000 0.328 402 R C -0.375 175.771 176.300 -0.256 0.000 1.067 402 R CA -0.035 55.986 56.100 -0.132 0.000 0.924 402 R CB 0.471 30.701 30.300 -0.117 0.000 1.013 402 R HN 0.035 nan 8.270 nan 0.000 0.454 403 E N 3.511 123.571 120.200 -0.233 0.000 2.371 403 E HA 0.076 4.427 4.350 0.002 0.000 0.257 403 E C -0.081 176.302 176.600 -0.362 0.000 1.134 403 E CA -0.238 55.966 56.400 -0.327 0.000 0.919 403 E CB 0.736 30.352 29.700 -0.141 0.000 1.025 403 E HN 0.600 nan 8.360 nan 0.000 0.438 404 H N 0.000 119.065 119.070 -0.008 0.000 2.539 404 H HA 0.000 4.557 4.556 0.002 0.000 0.296 404 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 404 H CB 0.000 29.753 29.762 -0.016 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496