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 3bto_1_C DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 T N 1.029 115.560 114.554 -0.039 0.000 3.107 2 T HA 0.658 5.008 4.350 0.000 0.000 0.249 2 T C 0.782 175.442 174.700 -0.066 0.000 1.096 2 T CA 0.483 62.542 62.100 -0.068 0.000 1.012 2 T CB 0.128 68.924 68.868 -0.121 0.000 0.977 2 T HN 0.957 nan 8.240 nan 0.000 0.527 3 A N 0.918 123.712 122.820 -0.043 0.000 2.492 3 A HA 0.545 4.865 4.320 0.000 0.000 0.254 3 A C 1.713 179.274 177.584 -0.039 0.000 1.091 3 A CA 0.211 52.225 52.037 -0.039 0.000 0.768 3 A CB -0.999 17.985 19.000 -0.026 0.000 1.028 3 A HN 1.322 nan 8.150 nan 0.000 0.498 4 G N 1.892 110.667 108.800 -0.043 0.000 2.179 4 G HA2 -0.237 3.724 3.960 0.000 0.000 0.260 4 G HA3 -0.237 3.724 3.960 0.000 0.000 0.260 4 G C 0.268 175.143 174.900 -0.042 0.000 0.977 4 G CA 0.871 45.947 45.100 -0.039 0.000 0.641 4 G HN 0.849 nan 8.290 nan 0.000 0.533 5 K N -0.014 120.355 120.400 -0.051 0.000 2.123 5 K HA 0.646 4.966 4.320 0.000 0.000 0.248 5 K C 0.458 177.018 176.600 -0.066 0.000 0.969 5 K CA -0.928 55.328 56.287 -0.053 0.000 0.882 5 K CB 2.417 34.884 32.500 -0.055 0.000 1.080 5 K HN 0.010 nan 8.250 nan 0.000 0.441 6 V N 3.136 123.018 119.914 -0.053 0.000 2.655 6 V HA 0.058 4.178 4.120 0.000 0.000 0.300 6 V C 0.321 176.368 176.094 -0.078 0.000 1.044 6 V CA 0.181 62.448 62.300 -0.054 0.000 1.095 6 V CB 0.165 31.972 31.823 -0.027 0.000 0.952 6 V HN 0.543 nan 8.190 nan 0.000 0.485 7 I N 5.273 125.777 120.570 -0.110 0.000 2.377 7 I HA 0.390 4.561 4.170 0.000 0.000 0.293 7 I C 0.182 176.257 176.117 -0.070 0.000 0.987 7 I CA -0.560 60.639 61.300 -0.169 0.000 1.185 7 I CB 1.415 39.175 38.000 -0.401 0.000 1.341 7 I HN 0.534 nan 8.210 nan 0.000 0.455 8 K N 5.923 126.301 120.400 -0.037 0.000 2.213 8 K HA 0.612 4.932 4.320 0.000 0.000 0.270 8 K C -0.811 175.831 176.600 0.069 0.000 1.002 8 K CA -0.454 55.852 56.287 0.032 0.000 0.868 8 K CB 1.546 34.067 32.500 0.035 0.000 1.093 8 K HN 0.801 nan 8.250 nan 0.000 0.454 9 C N 0.079 119.456 119.300 0.128 0.000 3.293 9 C HA 0.552 5.012 4.460 0.000 0.000 0.362 9 C C -1.598 173.512 174.990 0.200 0.000 1.539 9 C CA -1.321 57.812 59.018 0.192 0.000 1.201 9 C CB 1.236 29.161 27.740 0.309 0.000 1.770 9 C HN 0.505 nan 8.230 nan 0.000 0.440 10 K N 1.034 121.578 120.400 0.240 0.000 2.110 10 K HA 0.857 5.177 4.320 0.000 0.000 0.263 10 K C -0.017 176.788 176.600 0.342 0.000 0.975 10 K CA 0.239 56.691 56.287 0.274 0.000 0.895 10 K CB 1.560 34.254 32.500 0.322 0.000 1.060 10 K HN 1.257 nan 8.250 nan 0.000 0.448 11 A N 0.479 123.482 122.820 0.305 0.000 2.566 11 A HA 0.760 5.081 4.320 0.000 0.000 0.292 11 A C -1.412 176.348 177.584 0.294 0.000 1.112 11 A CA -0.707 51.536 52.037 0.342 0.000 0.707 11 A CB 1.623 20.663 19.000 0.068 0.000 1.302 11 A HN 0.569 nan 8.150 nan 0.000 0.409 12 A N 0.781 123.811 122.820 0.350 0.000 2.280 12 A HA 0.585 4.905 4.320 0.000 0.000 0.320 12 A C -0.497 177.165 177.584 0.130 0.000 1.366 12 A CA -0.322 51.786 52.037 0.119 0.000 0.938 12 A CB -0.234 18.702 19.000 -0.105 0.000 1.157 12 A HN 1.119 nan 8.150 nan 0.000 0.536 13 V N 3.571 123.490 119.914 0.008 0.000 2.432 13 V HA 0.277 4.397 4.120 0.000 0.000 0.275 13 V C -0.112 175.846 176.094 -0.227 0.000 1.043 13 V CA -0.383 61.772 62.300 -0.242 0.000 0.925 13 V CB 1.222 32.671 31.823 -0.624 0.000 0.985 13 V HN 0.757 nan 8.190 nan 0.000 0.466 14 L N 4.995 126.066 121.223 -0.254 0.000 2.277 14 L HA 0.436 4.776 4.340 0.000 0.000 0.284 14 L C 0.027 176.739 176.870 -0.264 0.000 1.028 14 L CA 0.245 54.917 54.840 -0.279 0.000 0.835 14 L CB 0.793 42.659 42.059 -0.323 0.000 1.215 14 L HN 0.720 nan 8.230 nan 0.000 0.425 15 W N 2.889 124.137 121.300 -0.087 0.000 2.576 15 W HA 0.135 4.795 4.660 0.000 0.000 0.270 15 W C 0.525 177.011 176.519 -0.054 0.000 1.255 15 W CA 0.137 57.453 57.345 -0.047 0.000 1.314 15 W CB 0.311 29.748 29.460 -0.038 0.000 1.101 15 W HN 0.548 nan 8.180 nan 0.000 0.595 16 E N -0.080 120.186 120.200 0.110 0.000 2.423 16 E HA 0.163 4.513 4.350 0.000 0.000 0.280 16 E C -0.838 175.732 176.600 -0.049 0.000 1.030 16 E CA -1.057 55.365 56.400 0.036 0.000 0.812 16 E CB 0.905 30.637 29.700 0.055 0.000 1.313 16 E HN 0.088 nan 8.360 nan 0.000 0.456 17 E N 1.155 121.326 120.200 -0.049 0.000 2.422 17 E HA 0.065 4.415 4.350 0.000 0.000 0.260 17 E C -0.552 175.999 176.600 -0.083 0.000 1.108 17 E CA -0.372 55.981 56.400 -0.078 0.000 0.943 17 E CB 0.496 30.167 29.700 -0.049 0.000 0.961 17 E HN 0.605 nan 8.360 nan 0.000 0.443 18 K N 0.185 120.522 120.400 -0.104 0.000 3.129 18 K HA -0.142 4.179 4.320 0.000 0.000 0.273 18 K C -0.805 175.733 176.600 -0.103 0.000 1.123 18 K CA 0.861 57.095 56.287 -0.089 0.000 0.800 18 K CB -0.744 31.727 32.500 -0.048 0.000 1.238 18 K HN 0.476 nan 8.250 nan 0.000 0.492 19 K N -0.216 120.090 120.400 -0.157 0.000 2.395 19 K HA 0.471 4.791 4.320 0.000 0.000 0.247 19 K C -2.643 173.806 176.600 -0.252 0.000 0.973 19 K CA -2.224 53.974 56.287 -0.148 0.000 0.828 19 K CB 1.345 33.785 32.500 -0.100 0.000 1.272 19 K HN -0.249 nan 8.250 nan 0.000 0.439 20 P HA 0.101 nan 4.420 nan 0.000 0.268 20 P C -0.402 176.745 177.300 -0.254 0.000 1.208 20 P CA -0.029 62.955 63.100 -0.193 0.000 0.777 20 P CB 0.212 31.872 31.700 -0.067 0.000 0.875 21 F N -0.080 119.752 119.950 -0.196 0.000 2.506 21 F HA 0.203 4.730 4.527 0.000 0.000 0.351 21 F C 1.461 177.202 175.800 -0.099 0.000 1.136 21 F CA 0.598 58.489 58.000 -0.182 0.000 1.298 21 F CB 0.386 39.215 39.000 -0.285 0.000 1.145 21 F HN 0.107 nan 8.300 nan 0.000 0.593 22 S N 3.913 119.699 115.700 0.143 0.000 2.474 22 S HA 0.481 4.952 4.470 0.000 0.000 0.321 22 S C -0.614 174.047 174.600 0.101 0.000 1.080 22 S CA -0.894 57.391 58.200 0.143 0.000 1.106 22 S CB -0.030 63.353 63.200 0.304 0.000 0.984 22 S HN 0.373 nan 8.310 nan 0.000 0.464 23 I N 5.461 126.048 120.570 0.028 0.000 2.421 23 I HA 0.300 4.470 4.170 0.000 0.000 0.291 23 I C 0.594 176.755 176.117 0.075 0.000 1.089 23 I CA 0.349 61.645 61.300 -0.005 0.000 1.354 23 I CB -0.151 37.790 38.000 -0.098 0.000 1.413 23 I HN 0.671 nan 8.210 nan 0.000 0.513 24 E N 4.860 125.128 120.200 0.114 0.000 2.336 24 E HA 0.303 4.653 4.350 0.000 0.000 0.267 24 E C -0.698 175.985 176.600 0.137 0.000 0.906 24 E CA -0.860 55.627 56.400 0.145 0.000 0.781 24 E CB 2.505 32.326 29.700 0.202 0.000 1.261 24 E HN 0.474 nan 8.360 nan 0.000 0.436 25 E N 1.619 121.897 120.200 0.130 0.000 2.259 25 E HA 0.278 4.628 4.350 0.000 0.000 0.281 25 E C -0.467 176.210 176.600 0.128 0.000 1.037 25 E CA -0.483 55.992 56.400 0.125 0.000 0.854 25 E CB 0.853 30.615 29.700 0.104 0.000 1.051 25 E HN 0.324 nan 8.360 nan 0.000 0.409 26 V N 0.921 120.912 119.914 0.129 0.000 3.103 26 V HA 0.566 4.686 4.120 0.000 0.000 0.318 26 V C -0.512 175.664 176.094 0.136 0.000 1.114 26 V CA -0.958 61.420 62.300 0.131 0.000 1.020 26 V CB 1.805 33.702 31.823 0.124 0.000 1.085 26 V HN 0.702 nan 8.190 nan 0.000 0.446 27 E N 0.739 121.021 120.200 0.138 0.000 2.145 27 E HA 0.595 4.946 4.350 0.000 0.000 0.270 27 E C -1.442 175.235 176.600 0.128 0.000 0.906 27 E CA -0.662 55.800 56.400 0.103 0.000 0.761 27 E CB 2.208 31.951 29.700 0.072 0.000 1.116 27 E HN 0.607 nan 8.360 nan 0.000 0.408 28 V N 2.963 122.927 119.914 0.083 0.000 2.328 28 V HA 0.347 4.467 4.120 0.000 0.000 0.278 28 V C 0.385 176.447 176.094 -0.053 0.000 1.021 28 V CA -0.765 61.550 62.300 0.025 0.000 0.838 28 V CB 0.979 32.849 31.823 0.079 0.000 0.999 28 V HN 0.789 nan 8.190 nan 0.000 0.447 29 A N 8.698 131.472 122.820 -0.077 0.000 2.466 29 A HA 0.523 4.843 4.320 0.000 0.000 0.238 29 A C -1.927 175.610 177.584 -0.078 0.000 1.074 29 A CA -0.809 51.188 52.037 -0.068 0.000 0.774 29 A CB -0.218 18.746 19.000 -0.060 0.000 1.015 29 A HN 0.648 nan 8.150 nan 0.000 0.498 30 P HA 0.191 nan 4.420 nan 0.000 0.272 30 P C -2.675 174.590 177.300 -0.058 0.000 1.230 30 P CA -1.192 61.871 63.100 -0.061 0.000 0.788 30 P CB -0.369 31.300 31.700 -0.053 0.000 0.949 31 P HA 0.140 nan 4.420 nan 0.000 0.271 31 P C -0.094 177.178 177.300 -0.048 0.000 1.216 31 P CA 0.322 63.393 63.100 -0.049 0.000 0.771 31 P CB 0.865 32.541 31.700 -0.040 0.000 0.864 32 K N 1.434 121.807 120.400 -0.045 0.000 2.520 32 K HA 0.545 4.865 4.320 0.000 0.000 0.256 32 K C 0.394 176.966 176.600 -0.046 0.000 1.033 32 K CA -0.861 55.402 56.287 -0.040 0.000 1.007 32 K CB 0.417 32.899 32.500 -0.031 0.000 1.330 32 K HN 0.483 nan 8.250 nan 0.000 0.507 33 A N 0.875 123.669 122.820 -0.044 0.000 2.567 33 A HA -0.025 4.295 4.320 0.000 0.000 0.240 33 A C -0.454 177.114 177.584 -0.027 0.000 1.053 33 A CA 0.617 52.598 52.037 -0.093 0.000 0.755 33 A CB -0.854 18.132 19.000 -0.023 0.000 0.978 33 A HN 0.935 nan 8.150 nan 0.000 0.507 34 H N -0.544 118.508 119.070 -0.029 0.000 2.899 34 H HA -0.150 4.406 4.556 0.000 0.000 0.282 34 H C -0.032 175.274 175.328 -0.037 0.000 1.198 34 H CA 1.537 57.566 56.048 -0.031 0.000 1.140 34 H CB -1.451 28.291 29.762 -0.032 0.000 1.317 34 H HN 0.871 nan 8.280 nan 0.000 0.375 35 E N -0.230 119.979 120.200 0.015 0.000 2.320 35 E HA 0.691 5.041 4.350 0.000 0.000 0.264 35 E C -0.603 175.988 176.600 -0.015 0.000 0.923 35 E CA -1.127 55.271 56.400 -0.003 0.000 0.796 35 E CB 3.126 32.812 29.700 -0.025 0.000 1.262 35 E HN -0.021 nan 8.360 nan 0.000 0.428 36 V N 1.592 121.499 119.914 -0.012 0.000 2.623 36 V HA 0.370 4.491 4.120 0.000 0.000 0.304 36 V C -0.650 175.444 176.094 -0.000 0.000 1.054 36 V CA -0.762 61.534 62.300 -0.007 0.000 0.882 36 V CB 1.751 33.573 31.823 -0.001 0.000 1.002 36 V HN 0.538 nan 8.190 nan 0.000 0.424 37 R N 4.744 125.248 120.500 0.007 0.000 2.294 37 R HA 0.742 5.082 4.340 0.000 0.000 0.319 37 R C -1.223 175.115 176.300 0.064 0.000 0.984 37 R CA -0.362 55.760 56.100 0.035 0.000 0.861 37 R CB 0.926 31.244 30.300 0.029 0.000 1.104 37 R HN 0.721 nan 8.270 nan 0.000 0.451 38 I N 3.765 124.374 120.570 0.066 0.000 2.433 38 I HA 0.285 4.456 4.170 0.000 0.000 0.292 38 I C -0.193 175.881 176.117 -0.072 0.000 1.001 38 I CA -0.889 60.416 61.300 0.007 0.000 1.119 38 I CB 2.009 39.986 38.000 -0.038 0.000 1.289 38 I HN 0.469 nan 8.210 nan 0.000 0.438 39 K N 6.276 126.564 120.400 -0.187 0.000 2.285 39 K HA 0.340 4.660 4.320 0.000 0.000 0.286 39 K C -0.455 175.836 176.600 -0.515 0.000 1.072 39 K CA -0.720 55.207 56.287 -0.600 0.000 0.913 39 K CB 0.810 33.048 32.500 -0.437 0.000 1.067 39 K HN 0.454 nan 8.250 nan 0.000 0.479 40 M N 4.263 123.416 119.600 -0.745 0.000 2.245 40 M HA -0.001 4.479 4.480 0.000 0.000 0.344 40 M C 0.179 176.081 176.300 -0.664 0.000 1.170 40 M CA 0.379 55.195 55.300 -0.807 0.000 1.135 40 M CB 1.385 33.141 32.600 -1.406 0.000 1.574 40 M HN 0.538 nan 8.290 nan 0.000 0.452 41 V N 2.466 122.221 119.914 -0.264 0.000 3.151 41 V HA 0.546 4.666 4.120 0.000 0.000 0.241 41 V C 0.149 176.393 176.094 0.250 0.000 1.173 41 V CA 0.717 63.022 62.300 0.007 0.000 1.154 41 V CB 0.317 32.132 31.823 -0.015 0.000 0.898 41 V HN 0.899 nan 8.190 nan 0.000 0.473 42 A N -0.868 122.078 122.820 0.210 0.000 2.547 42 A HA 0.743 5.063 4.320 0.000 0.000 0.297 42 A C -0.726 177.009 177.584 0.250 0.000 1.056 42 A CA -0.126 52.058 52.037 0.244 0.000 0.688 42 A CB 2.090 21.155 19.000 0.108 0.000 1.282 42 A HN 0.031 nan 8.150 nan 0.000 0.400 43 T N 0.472 115.184 114.554 0.263 0.000 2.993 43 T HA 0.651 5.001 4.350 0.000 0.000 0.312 43 T C 0.105 174.903 174.700 0.163 0.000 1.115 43 T CA 0.363 62.607 62.100 0.239 0.000 1.027 43 T CB 1.205 70.315 68.868 0.403 0.000 1.116 43 T HN 1.673 nan 8.240 nan 0.000 0.464 44 G N 2.649 111.509 108.800 0.100 0.000 2.462 44 G HA2 0.676 4.636 3.960 0.000 0.000 0.319 44 G HA3 0.676 4.636 3.960 0.000 0.000 0.319 44 G C -0.622 174.312 174.900 0.058 0.000 1.171 44 G CA -0.755 44.373 45.100 0.046 0.000 0.920 44 G HN 0.825 nan 8.290 nan 0.000 0.499 45 I N 0.756 121.296 120.570 -0.050 0.000 2.306 45 I HA 0.206 4.376 4.170 0.000 0.000 0.288 45 I C 0.200 176.226 176.117 -0.153 0.000 1.036 45 I CA -0.415 60.787 61.300 -0.163 0.000 1.221 45 I CB 1.031 38.712 38.000 -0.532 0.000 1.385 45 I HN 0.353 nan 8.210 nan 0.000 0.472 46 C N 6.210 125.482 119.300 -0.047 0.000 2.370 46 C HA 0.351 4.812 4.460 0.000 0.000 0.354 46 C C 2.018 177.021 174.990 0.021 0.000 1.218 46 C CA -0.621 58.406 59.018 0.016 0.000 2.154 46 C CB 1.165 28.962 27.740 0.093 0.000 2.391 46 C HN 0.959 nan 8.230 nan 0.000 0.540 47 R N 2.369 122.848 120.500 -0.036 0.000 2.159 47 R HA -0.071 4.269 4.340 0.000 0.000 0.237 47 R C 2.031 178.144 176.300 -0.311 0.000 1.131 47 R CA 2.358 58.363 56.100 -0.157 0.000 0.982 47 R CB -0.429 29.771 30.300 -0.167 0.000 0.868 47 R HN 0.841 nan 8.270 nan 0.000 0.453 48 S N 0.596 116.240 115.700 -0.093 0.000 2.423 48 S HA -0.093 4.377 4.470 0.000 0.000 0.231 48 S C 1.082 175.788 174.600 0.177 0.000 1.014 48 S CA 1.248 59.449 58.200 0.001 0.000 0.965 48 S CB -0.201 63.011 63.200 0.021 0.000 0.785 48 S HN 0.440 nan 8.310 nan 0.000 0.495 49 D N 1.294 121.895 120.400 0.335 0.000 2.144 49 D HA -0.103 4.537 4.640 0.000 0.000 0.200 49 D C 1.607 178.181 176.300 0.456 0.000 0.978 49 D CA 1.032 55.281 54.000 0.415 0.000 0.833 49 D CB -0.373 40.835 40.800 0.681 0.000 0.961 49 D HN 0.353 nan 8.370 nan 0.000 0.470 50 D N -0.016 120.675 120.400 0.484 0.000 2.144 50 D HA -0.172 4.469 4.640 0.000 0.000 0.199 50 D C 1.803 178.240 176.300 0.229 0.000 0.984 50 D CA 0.990 55.233 54.000 0.405 0.000 0.834 50 D CB 0.059 41.042 40.800 0.306 0.000 0.955 50 D HN 0.145 nan 8.370 nan 0.000 0.465 51 H N -0.638 118.529 119.070 0.162 0.000 2.457 51 H HA -0.039 4.517 4.556 0.000 0.000 0.297 51 H C 2.225 177.576 175.328 0.039 0.000 1.092 51 H CA 0.828 56.929 56.048 0.089 0.000 1.309 51 H CB -0.416 29.397 29.762 0.085 0.000 1.382 51 H HN 0.148 nan 8.280 nan 0.000 0.535 52 V N 0.177 120.167 119.914 0.127 0.000 2.453 52 V HA -0.159 3.961 4.120 0.000 0.000 0.247 52 V C 2.635 178.697 176.094 -0.054 0.000 1.048 52 V CA 1.079 63.368 62.300 -0.019 0.000 1.049 52 V CB -0.514 31.188 31.823 -0.203 0.000 0.672 52 V HN 0.200 nan 8.190 nan 0.000 0.457 53 V N 0.970 120.850 119.914 -0.058 0.000 2.427 53 V HA -0.189 3.931 4.120 0.000 0.000 0.248 53 V C 2.622 178.680 176.094 -0.060 0.000 1.051 53 V CA 2.157 64.368 62.300 -0.148 0.000 1.048 53 V CB -0.762 30.926 31.823 -0.224 0.000 0.666 53 V HN 0.747 nan 8.190 nan 0.000 0.456 54 S N 0.062 115.777 115.700 0.025 0.000 2.489 54 S HA 0.158 4.628 4.470 0.000 0.000 0.228 54 S C 1.747 176.358 174.600 0.019 0.000 0.995 54 S CA 0.998 59.221 58.200 0.038 0.000 0.934 54 S CB 0.276 63.538 63.200 0.102 0.000 0.771 54 S HN 1.238 nan 8.310 nan 0.000 0.522 55 G N 0.011 108.819 108.800 0.012 0.000 2.157 55 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 55 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 55 G C 0.744 175.642 174.900 -0.003 0.000 0.979 55 G CA 0.593 45.692 45.100 -0.001 0.000 0.650 55 G HN 0.493 nan 8.290 nan 0.000 0.529 56 T N -0.387 114.167 114.554 -0.001 0.000 2.708 56 T HA 0.083 4.433 4.350 0.000 0.000 0.266 56 T C 1.226 175.887 174.700 -0.065 0.000 1.037 56 T CA 1.307 63.359 62.100 -0.080 0.000 1.146 56 T CB 0.068 68.801 68.868 -0.225 0.000 0.865 56 T HN 0.439 nan 8.240 nan 0.000 0.435 57 L N 2.591 123.825 121.223 0.018 0.000 2.280 57 L HA 0.481 4.821 4.340 0.000 0.000 0.287 57 L C -1.116 175.787 176.870 0.056 0.000 1.023 57 L CA -0.670 54.206 54.840 0.060 0.000 0.819 57 L CB 1.015 43.172 42.059 0.163 0.000 1.212 57 L HN -0.095 nan 8.230 nan 0.000 0.420 58 V N 4.416 124.354 119.914 0.040 0.000 2.461 58 V HA 0.454 4.574 4.120 0.000 0.000 0.275 58 V C 0.299 176.422 176.094 0.048 0.000 1.047 58 V CA 0.022 62.338 62.300 0.026 0.000 0.955 58 V CB 1.272 33.101 31.823 0.011 0.000 0.988 58 V HN 0.851 nan 8.190 nan 0.000 0.471 59 T N 6.072 120.641 114.554 0.026 0.000 2.942 59 T HA 0.466 4.816 4.350 0.000 0.000 0.327 59 T C -2.970 171.688 174.700 -0.070 0.000 1.360 59 T CA -1.160 60.959 62.100 0.032 0.000 1.055 59 T CB 2.134 71.102 68.868 0.167 0.000 1.261 59 T HN 0.416 nan 8.240 nan 0.000 0.485 60 P HA 0.318 nan 4.420 nan 0.000 0.264 60 P C -0.810 176.261 177.300 -0.381 0.000 1.193 60 P CA -0.042 62.809 63.100 -0.416 0.000 0.763 60 P CB 0.283 31.454 31.700 -0.881 0.000 0.810 61 L N 4.977 126.118 121.223 -0.136 0.000 2.313 61 L HA 0.576 4.916 4.340 0.000 0.000 0.268 61 L C -1.866 175.138 176.870 0.223 0.000 1.010 61 L CA -2.436 52.429 54.840 0.041 0.000 0.814 61 L CB 1.346 43.414 42.059 0.015 0.000 1.304 61 L HN 0.251 nan 8.230 nan 0.000 0.441 62 P HA 0.153 nan 4.420 nan 0.000 0.272 62 P C -1.016 176.296 177.300 0.020 0.000 1.230 62 P CA -0.100 63.009 63.100 0.016 0.000 0.788 62 P CB 2.024 33.599 31.700 -0.209 0.000 0.949 63 V N 2.234 122.074 119.914 -0.124 0.000 3.087 63 V HA 0.409 4.529 4.120 0.000 0.000 0.306 63 V C -0.766 175.234 176.094 -0.157 0.000 1.187 63 V CA -1.071 61.187 62.300 -0.070 0.000 0.999 63 V CB 2.268 34.073 31.823 -0.030 0.000 1.049 63 V HN 0.342 nan 8.190 nan 0.000 0.431 64 I N 5.302 125.766 120.570 -0.176 0.000 2.297 64 I HA 0.609 4.780 4.170 0.000 0.000 0.291 64 I C 0.753 176.846 176.117 -0.040 0.000 1.033 64 I CA 0.115 61.310 61.300 -0.174 0.000 1.253 64 I CB 1.342 39.043 38.000 -0.499 0.000 1.396 64 I HN 0.812 nan 8.210 nan 0.000 0.476 65 A N 4.888 127.706 122.820 -0.004 0.000 2.529 65 A HA 0.894 5.214 4.320 0.000 0.000 0.269 65 A C 0.522 177.778 177.584 -0.547 0.000 1.509 65 A CA 0.069 51.974 52.037 -0.220 0.000 0.857 65 A CB -0.003 18.872 19.000 -0.209 0.000 1.531 65 A HN 1.001 nan 8.150 nan 0.000 0.541 66 G N -1.793 106.473 108.800 -0.890 0.000 3.209 66 G HA2 0.261 4.221 3.960 0.000 0.000 0.686 66 G HA3 0.261 4.221 3.960 0.000 0.000 0.686 66 G C -0.310 174.515 174.900 -0.124 0.000 1.065 66 G CA 0.338 44.692 45.100 -1.243 0.000 0.812 66 G HN 2.191 nan 8.290 nan 0.000 0.573 67 H N 0.066 119.055 119.070 -0.136 0.000 3.854 67 H HA 0.283 4.839 4.556 0.000 0.000 0.264 67 H C 0.167 175.529 175.328 0.058 0.000 1.170 67 H CA 0.469 56.503 56.048 -0.024 0.000 1.167 67 H CB 0.764 30.437 29.762 -0.148 0.000 1.558 67 H HN 0.603 nan 8.280 nan 0.000 0.751 68 E N 1.600 121.579 120.200 -0.368 0.000 2.101 68 E HA 0.634 4.984 4.350 0.000 0.000 0.260 68 E C -1.040 175.552 176.600 -0.012 0.000 0.897 68 E CA -0.498 55.826 56.400 -0.125 0.000 0.744 68 E CB 0.862 30.447 29.700 -0.192 0.000 1.140 68 E HN 0.507 nan 8.360 nan 0.000 0.419 69 A N 2.790 125.632 122.820 0.036 0.000 2.493 69 A HA 0.928 5.249 4.320 0.000 0.000 0.300 69 A C -1.639 175.962 177.584 0.029 0.000 1.152 69 A CA -0.186 51.879 52.037 0.046 0.000 0.643 69 A CB 1.430 20.455 19.000 0.041 0.000 1.316 69 A HN 0.644 nan 8.150 nan 0.000 0.469 70 A N -1.259 121.569 122.820 0.012 0.000 2.589 70 A HA 0.935 5.255 4.320 0.000 0.000 0.296 70 A C -0.223 177.334 177.584 -0.045 0.000 1.062 70 A CA 0.178 52.209 52.037 -0.009 0.000 0.686 70 A CB 1.201 20.200 19.000 -0.002 0.000 1.282 70 A HN 2.600 nan 8.150 nan 0.000 0.404 71 G N -0.444 108.321 108.800 -0.060 0.000 2.606 71 G HA2 0.613 4.573 3.960 0.000 0.000 0.300 71 G HA3 0.613 4.573 3.960 0.000 0.000 0.300 71 G C -1.730 173.127 174.900 -0.072 0.000 1.360 71 G CA -0.534 44.502 45.100 -0.106 0.000 0.783 71 G HN 0.808 nan 8.290 nan 0.000 0.484 72 I N 0.513 121.033 120.570 -0.084 0.000 2.465 72 I HA 0.336 4.506 4.170 0.000 0.000 0.291 72 I C 0.082 176.180 176.117 -0.033 0.000 1.014 72 I CA -1.072 60.201 61.300 -0.046 0.000 1.093 72 I CB 2.261 40.238 38.000 -0.037 0.000 1.267 72 I HN 0.163 nan 8.210 nan 0.000 0.431 73 V N 5.992 125.899 119.914 -0.013 0.000 2.540 73 V HA -0.043 4.077 4.120 0.000 0.000 0.297 73 V C 1.320 177.428 176.094 0.023 0.000 1.024 73 V CA 0.378 62.680 62.300 0.003 0.000 1.105 73 V CB 0.685 32.509 31.823 0.002 0.000 0.938 73 V HN 0.872 nan 8.190 nan 0.000 0.482 74 E N 3.553 123.785 120.200 0.053 0.000 2.166 74 E HA 0.015 4.366 4.350 0.000 0.000 0.192 74 E C 0.671 177.292 176.600 0.036 0.000 0.967 74 E CA 1.048 57.494 56.400 0.077 0.000 0.840 74 E CB 0.792 30.601 29.700 0.182 0.000 0.795 74 E HN 0.829 nan 8.360 nan 0.000 0.470 75 S N -0.059 115.655 115.700 0.022 0.000 2.565 75 S HA 0.581 5.051 4.470 0.000 0.000 0.269 75 S C -0.416 174.179 174.600 -0.009 0.000 1.153 75 S CA -0.911 57.288 58.200 -0.001 0.000 0.835 75 S CB 1.124 64.316 63.200 -0.014 0.000 1.122 75 S HN 0.261 nan 8.310 nan 0.000 0.462 76 I N -0.758 119.799 120.570 -0.021 0.000 2.785 76 I HA 0.930 5.100 4.170 0.000 0.000 0.302 76 I C 0.370 176.459 176.117 -0.048 0.000 1.069 76 I CA -1.110 60.172 61.300 -0.030 0.000 1.045 76 I CB 1.614 39.596 38.000 -0.029 0.000 1.236 76 I HN 0.859 nan 8.210 nan 0.000 0.429 77 G N 2.013 110.776 108.800 -0.062 0.000 2.580 77 G HA2 0.309 4.269 3.960 0.000 0.000 0.278 77 G HA3 0.309 4.269 3.960 0.000 0.000 0.278 77 G C -0.583 174.237 174.900 -0.133 0.000 1.212 77 G CA -0.376 44.673 45.100 -0.086 0.000 0.939 77 G HN 0.820 nan 8.290 nan 0.000 0.513 78 E N -0.765 119.347 120.200 -0.147 0.000 2.465 78 E HA 0.381 4.731 4.350 0.000 0.000 0.260 78 E C 1.279 177.672 176.600 -0.346 0.000 0.980 78 E CA 1.550 57.844 56.400 -0.176 0.000 0.927 78 E CB 0.218 29.838 29.700 -0.134 0.000 0.934 78 E HN 1.231 nan 8.360 nan 0.000 0.459 79 G N 2.750 111.376 108.800 -0.290 0.000 2.234 79 G HA2 -0.259 3.702 3.960 0.000 0.000 0.235 79 G HA3 -0.259 3.702 3.960 0.000 0.000 0.235 79 G C 0.108 174.837 174.900 -0.284 0.000 0.997 79 G CA -0.056 44.805 45.100 -0.397 0.000 0.623 79 G HN 0.602 nan 8.290 nan 0.000 0.514 80 V N 2.353 122.140 119.914 -0.211 0.000 2.540 80 V HA 0.395 4.515 4.120 0.000 0.000 0.297 80 V C 1.706 177.793 176.094 -0.011 0.000 1.024 80 V CA 1.698 63.971 62.300 -0.045 0.000 1.105 80 V CB 1.138 32.937 31.823 -0.039 0.000 0.938 80 V HN 0.837 nan 8.190 nan 0.000 0.482 81 T N -1.184 113.386 114.554 0.028 0.000 2.958 81 T HA -0.023 4.327 4.350 0.000 0.000 0.256 81 T C 1.328 176.037 174.700 0.015 0.000 0.983 81 T CA 0.497 62.608 62.100 0.018 0.000 0.924 81 T CB 0.194 69.080 68.868 0.030 0.000 1.136 81 T HN 0.709 nan 8.240 nan 0.000 0.506 82 T N 0.749 115.314 114.554 0.019 0.000 3.044 82 T HA 0.440 4.790 4.350 0.000 0.000 0.250 82 T C 0.572 175.277 174.700 0.008 0.000 1.081 82 T CA 0.342 62.450 62.100 0.013 0.000 1.040 82 T CB -0.290 68.587 68.868 0.015 0.000 0.962 82 T HN 0.617 nan 8.240 nan 0.000 0.506 83 V N -0.808 119.109 119.914 0.005 0.000 3.130 83 V HA 0.885 5.005 4.120 0.000 0.000 0.310 83 V C -1.164 174.929 176.094 -0.002 0.000 1.158 83 V CA -1.699 60.602 62.300 0.002 0.000 1.029 83 V CB 2.298 34.121 31.823 0.001 0.000 1.057 83 V HN 0.658 nan 8.190 nan 0.000 0.436 84 R N 0.728 121.226 120.500 -0.002 0.000 2.836 84 R HA 0.754 5.094 4.340 0.000 0.000 0.269 84 R C -3.196 173.103 176.300 -0.002 0.000 1.010 84 R CA -2.063 54.034 56.100 -0.004 0.000 0.930 84 R CB 1.589 31.886 30.300 -0.004 0.000 1.218 84 R HN 0.464 nan 8.270 nan 0.000 0.473 85 P HA -0.003 nan 4.420 nan 0.000 0.262 85 P C 0.496 177.797 177.300 0.003 0.000 1.182 85 P CA 1.934 65.036 63.100 0.002 0.000 0.761 85 P CB 0.585 32.287 31.700 0.002 0.000 0.795 86 G N 1.838 110.641 108.800 0.004 0.000 2.195 86 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 86 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 86 G C 0.007 174.906 174.900 -0.001 0.000 0.984 86 G CA -0.271 44.831 45.100 0.003 0.000 0.633 86 G HN 0.497 nan 8.290 nan 0.000 0.525 87 D N 1.185 121.584 120.400 -0.001 0.000 2.372 87 D HA 0.417 5.057 4.640 0.000 0.000 0.243 87 D C 0.748 177.044 176.300 -0.006 0.000 1.121 87 D CA 0.237 54.236 54.000 -0.002 0.000 0.898 87 D CB 0.720 41.519 40.800 -0.001 0.000 1.202 87 D HN 0.334 nan 8.370 nan 0.000 0.428 88 K N 0.536 120.933 120.400 -0.005 0.000 2.249 88 K HA 0.438 4.758 4.320 0.000 0.000 0.280 88 K C -0.338 176.259 176.600 -0.006 0.000 1.033 88 K CA -0.627 55.655 56.287 -0.007 0.000 0.946 88 K CB 1.158 33.657 32.500 -0.002 0.000 1.005 88 K HN 0.243 nan 8.250 nan 0.000 0.469 89 V N 0.127 120.035 119.914 -0.011 0.000 3.049 89 V HA 0.589 4.709 4.120 0.000 0.000 0.309 89 V C -0.722 175.367 176.094 -0.008 0.000 1.148 89 V CA -1.102 61.193 62.300 -0.008 0.000 0.990 89 V CB 1.735 33.551 31.823 -0.011 0.000 1.039 89 V HN 0.617 nan 8.190 nan 0.000 0.430 90 I N 3.457 124.027 120.570 0.000 0.000 2.389 90 I HA 0.518 4.688 4.170 0.000 0.000 0.288 90 I C -2.530 173.586 176.117 -0.002 0.000 0.999 90 I CA -2.182 59.122 61.300 0.007 0.000 1.129 90 I CB 2.789 40.806 38.000 0.027 0.000 1.288 90 I HN 0.495 nan 8.210 nan 0.000 0.444 91 P HA 0.160 nan 4.420 nan 0.000 0.268 91 P C -1.008 176.273 177.300 -0.031 0.000 1.205 91 P CA -0.048 63.051 63.100 -0.002 0.000 0.771 91 P CB 0.466 32.183 31.700 0.027 0.000 0.858 92 L N 4.050 125.223 121.223 -0.083 0.000 2.276 92 L HA 0.354 4.694 4.340 0.000 0.000 0.286 92 L C 1.308 178.043 176.870 -0.226 0.000 1.024 92 L CA -0.626 54.073 54.840 -0.234 0.000 0.826 92 L CB 0.483 42.402 42.059 -0.232 0.000 1.211 92 L HN 0.417 nan 8.230 nan 0.000 0.422 93 F N -0.001 119.809 119.950 -0.232 0.000 2.558 93 F HA 0.107 4.634 4.527 0.000 0.000 0.298 93 F C 0.786 176.468 175.800 -0.197 0.000 1.119 93 F CA -0.152 57.730 58.000 -0.196 0.000 1.451 93 F CB -0.363 38.529 39.000 -0.181 0.000 1.091 93 F HN 0.236 nan 8.300 nan 0.000 0.563 94 T N 4.489 118.565 114.554 -0.797 0.000 2.756 94 T HA 0.358 4.708 4.350 0.000 0.000 0.290 94 T C -2.477 172.033 174.700 -0.318 0.000 0.985 94 T CA -1.499 60.346 62.100 -0.426 0.000 0.955 94 T CB 1.615 70.219 68.868 -0.440 0.000 0.930 94 T HN -0.100 nan 8.240 nan 0.000 0.451 95 P HA 0.204 nan 4.420 nan 0.000 0.275 95 P C -0.771 176.459 177.300 -0.117 0.000 1.266 95 P CA -0.576 62.433 63.100 -0.152 0.000 0.793 95 P CB 0.686 32.311 31.700 -0.125 0.000 1.074 96 Q N 0.159 119.909 119.800 -0.083 0.000 2.695 96 Q HA 0.239 4.579 4.340 0.000 0.000 0.246 96 Q C 0.665 176.639 176.000 -0.044 0.000 0.961 96 Q CA -0.458 55.317 55.803 -0.047 0.000 0.708 96 Q CB 0.060 28.786 28.738 -0.020 0.000 1.282 96 Q HN 0.620 nan 8.270 nan 0.000 0.482 97 C N 1.003 120.271 119.300 -0.053 0.000 2.432 97 C HA 0.284 4.744 4.460 0.000 0.000 0.282 97 C C 1.683 176.650 174.990 -0.038 0.000 1.388 97 C CA 0.798 59.784 59.018 -0.054 0.000 1.777 97 C CB -1.201 26.498 27.740 -0.067 0.000 1.882 97 C HN 1.062 nan 8.230 nan 0.000 0.520 98 G N 0.761 109.547 108.800 -0.023 0.000 2.175 98 G HA2 -0.314 3.646 3.960 0.000 0.000 0.265 98 G HA3 -0.314 3.646 3.960 0.000 0.000 0.265 98 G C 0.836 175.729 174.900 -0.011 0.000 0.979 98 G CA 1.021 46.115 45.100 -0.009 0.000 0.663 98 G HN 0.683 nan 8.290 nan 0.000 0.533 99 K N -0.870 119.519 120.400 -0.020 0.000 2.464 99 K HA 0.227 4.547 4.320 0.000 0.000 0.206 99 K C 1.646 178.237 176.600 -0.015 0.000 1.186 99 K CA 0.420 56.695 56.287 -0.019 0.000 0.990 99 K CB 0.587 33.068 32.500 -0.031 0.000 1.003 99 K HN 0.660 nan 8.250 nan 0.000 0.562 100 C N 0.051 119.340 119.300 -0.018 0.000 2.470 100 C HA 0.370 4.830 4.460 0.000 0.000 0.350 100 C C 1.853 176.847 174.990 0.006 0.000 1.341 100 C CA -0.756 58.253 59.018 -0.016 0.000 2.440 100 C CB 1.214 28.934 27.740 -0.034 0.000 2.295 100 C HN 0.431 nan 8.230 nan 0.000 0.645 101 R N 0.183 120.689 120.500 0.010 0.000 2.096 101 R HA -0.066 4.274 4.340 0.000 0.000 0.235 101 R C 1.828 178.167 176.300 0.065 0.000 1.127 101 R CA 2.021 58.144 56.100 0.037 0.000 0.968 101 R CB -0.346 29.974 30.300 0.034 0.000 0.861 101 R HN 0.796 nan 8.270 nan 0.000 0.440 102 V N -0.359 119.579 119.914 0.040 0.000 2.358 102 V HA -0.287 3.833 4.120 0.000 0.000 0.246 102 V C 2.378 178.520 176.094 0.079 0.000 1.047 102 V CA 1.609 63.941 62.300 0.052 0.000 1.035 102 V CB -0.454 31.383 31.823 0.023 0.000 0.658 102 V HN 0.510 nan 8.190 nan 0.000 0.452 103 C N -0.188 119.138 119.300 0.044 0.000 2.432 103 C HA -0.087 4.373 4.460 0.000 0.000 0.282 103 C C 2.590 177.616 174.990 0.060 0.000 1.388 103 C CA 0.798 59.843 59.018 0.045 0.000 1.777 103 C CB -1.082 26.666 27.740 0.014 0.000 1.882 103 C HN 0.529 nan 8.230 nan 0.000 0.520 104 K N -0.816 119.621 120.400 0.063 0.000 2.400 104 K HA 0.008 4.329 4.320 0.000 0.000 0.194 104 K C 0.846 177.488 176.600 0.070 0.000 1.033 104 K CA 0.058 56.377 56.287 0.053 0.000 1.021 104 K CB -0.072 32.448 32.500 0.034 0.000 0.808 104 K HN 0.582 nan 8.250 nan 0.000 0.505 105 H N 1.463 120.544 119.070 0.018 0.000 2.732 105 H HA 0.035 4.591 4.556 0.000 0.000 0.351 105 H C -1.926 173.418 175.328 0.026 0.000 1.090 105 H CA -1.613 54.447 56.048 0.021 0.000 1.431 105 H CB 1.548 31.324 29.762 0.023 0.000 1.447 105 H HN -0.137 nan 8.280 nan 0.000 0.582 106 P HA -0.135 nan 4.420 nan 0.000 0.216 106 P C 0.652 178.054 177.300 0.170 0.000 1.150 106 P CA 1.293 64.405 63.100 0.020 0.000 0.837 106 P CB 0.496 32.150 31.700 -0.077 0.000 0.786 107 E N -1.208 119.234 120.200 0.403 0.000 2.489 107 E HA 0.188 4.539 4.350 0.000 0.000 0.204 107 E C 1.213 177.894 176.600 0.136 0.000 1.006 107 E CA 0.132 56.667 56.400 0.225 0.000 0.936 107 E CB 0.015 29.835 29.700 0.200 0.000 1.002 107 E HN 0.128 nan 8.360 nan 0.000 0.488 108 G N 2.305 111.199 108.800 0.156 0.000 2.395 108 G HA2 0.217 4.177 3.960 0.000 0.000 0.283 108 G HA3 0.217 4.177 3.960 0.000 0.000 0.283 108 G C 0.550 175.508 174.900 0.096 0.000 1.178 108 G CA -0.346 44.779 45.100 0.043 0.000 0.837 108 G HN 0.101 nan 8.290 nan 0.000 0.518 109 N N 0.632 119.398 118.700 0.110 0.000 2.168 109 N HA 0.039 4.779 4.740 0.000 0.000 0.216 109 N C -0.117 175.503 175.510 0.183 0.000 1.259 109 N CA -0.437 52.699 53.050 0.143 0.000 0.902 109 N CB 0.297 38.886 38.487 0.169 0.000 1.079 109 N HN 0.279 nan 8.380 nan 0.000 0.507 110 F N 3.288 123.235 119.950 -0.004 0.000 2.652 110 F HA 0.311 4.838 4.527 0.000 0.000 0.352 110 F C 0.518 176.304 175.800 -0.023 0.000 1.259 110 F CA -1.684 56.306 58.000 -0.016 0.000 1.249 110 F CB -0.727 38.263 39.000 -0.016 0.000 1.628 110 F HN 0.102 nan 8.300 nan 0.000 0.654 111 C N 5.752 124.977 119.300 -0.125 0.000 2.563 111 C HA -0.009 4.451 4.460 0.000 0.000 0.411 111 C C 2.051 176.870 174.990 -0.284 0.000 1.386 111 C CA -0.347 58.577 59.018 -0.158 0.000 1.703 111 C CB -0.676 26.986 27.740 -0.130 0.000 2.596 111 C HN 0.869 nan 8.230 nan 0.000 0.605 112 L N 4.393 125.495 121.223 -0.201 0.000 2.450 112 L HA -0.052 4.288 4.340 0.000 0.000 0.224 112 L C 2.115 178.866 176.870 -0.197 0.000 1.149 112 L CA 1.053 55.770 54.840 -0.205 0.000 0.816 112 L CB -0.531 41.459 42.059 -0.114 0.000 0.932 112 L HN 0.713 nan 8.230 nan 0.000 0.449 113 K N 0.702 120.994 120.400 -0.180 0.000 2.444 113 K HA 0.042 4.362 4.320 0.000 0.000 0.193 113 K C 0.333 176.827 176.600 -0.177 0.000 1.024 113 K CA -0.101 56.096 56.287 -0.150 0.000 1.077 113 K CB -0.683 31.746 32.500 -0.118 0.000 0.833 113 K HN 0.500 nan 8.250 nan 0.000 0.517 114 N N 0.843 119.382 118.700 -0.269 0.000 2.344 114 N HA -0.105 4.635 4.740 0.000 0.000 0.236 114 N C 0.016 175.419 175.510 -0.179 0.000 1.279 114 N CA 0.139 53.031 53.050 -0.264 0.000 0.882 114 N CB 0.505 38.696 38.487 -0.494 0.000 1.110 114 N HN -0.214 nan 8.380 nan 0.000 0.436 115 D N 0.228 120.564 120.400 -0.107 0.000 2.525 115 D HA 0.229 4.869 4.640 0.000 0.000 0.229 115 D C 0.361 176.649 176.300 -0.020 0.000 1.202 115 D CA -0.127 53.839 54.000 -0.056 0.000 0.828 115 D CB -0.094 40.685 40.800 -0.036 0.000 1.008 115 D HN 0.570 nan 8.370 nan 0.000 0.493 116 L N -0.771 120.458 121.223 0.010 0.000 2.200 116 L HA 0.133 4.473 4.340 0.000 0.000 0.200 116 L C 2.349 179.304 176.870 0.141 0.000 1.072 116 L CA 0.601 55.509 54.840 0.112 0.000 0.787 116 L CB -0.363 41.874 42.059 0.296 0.000 0.957 116 L HN -0.070 nan 8.230 nan 0.000 0.459 117 S N -0.543 115.253 115.700 0.160 0.000 2.356 117 S HA 0.038 4.508 4.470 0.000 0.000 0.223 117 S C 0.975 175.617 174.600 0.069 0.000 1.032 117 S CA 1.163 59.450 58.200 0.146 0.000 1.005 117 S CB -0.028 63.254 63.200 0.136 0.000 0.867 117 S HN 0.174 nan 8.310 nan 0.000 0.449 118 M N 1.597 121.219 119.600 0.036 0.000 2.389 118 M HA 0.330 4.810 4.480 0.000 0.000 0.206 118 M C -3.071 173.240 176.300 0.019 0.000 0.976 118 M CA -2.182 53.132 55.300 0.023 0.000 0.648 118 M CB 0.565 33.172 32.600 0.011 0.000 1.474 118 M HN -0.131 nan 8.290 nan 0.000 0.398 119 P HA 0.152 nan 4.420 nan 0.000 0.262 119 P C 0.457 177.772 177.300 0.026 0.000 1.199 119 P CA 0.255 63.375 63.100 0.033 0.000 0.763 119 P CB 0.716 32.450 31.700 0.057 0.000 0.790 120 R N 2.488 123.011 120.500 0.038 0.000 2.225 120 R HA 0.184 4.524 4.340 0.000 0.000 0.194 120 R C 1.201 177.570 176.300 0.115 0.000 0.957 120 R CA 0.520 56.655 56.100 0.058 0.000 1.042 120 R CB -0.042 30.292 30.300 0.056 0.000 1.004 120 R HN 0.741 nan 8.270 nan 0.000 0.509 121 G N 2.433 111.314 108.800 0.135 0.000 2.246 121 G HA2 -0.286 3.674 3.960 0.000 0.000 0.273 121 G HA3 -0.286 3.674 3.960 0.000 0.000 0.273 121 G C 0.121 175.242 174.900 0.369 0.000 1.055 121 G CA 0.827 46.083 45.100 0.260 0.000 0.851 121 G HN 0.471 nan 8.290 nan 0.000 0.500 122 T N -3.628 111.038 114.554 0.187 0.000 2.831 122 T HA 0.804 5.155 4.350 0.000 0.000 0.287 122 T C 0.799 175.392 174.700 -0.179 0.000 1.070 122 T CA -1.100 61.035 62.100 0.058 0.000 1.010 122 T CB 1.599 70.498 68.868 0.051 0.000 1.264 122 T HN 0.123 nan 8.240 nan 0.000 0.532 123 M N 1.213 120.600 119.600 -0.356 0.000 2.043 123 M HA 0.203 4.683 4.480 0.000 0.000 0.272 123 M C 1.786 178.000 176.300 -0.143 0.000 1.279 123 M CA -0.109 55.007 55.300 -0.307 0.000 1.109 123 M CB -0.122 32.311 32.600 -0.278 0.000 1.377 123 M HN 0.719 nan 8.290 nan 0.000 0.469 124 Q N 0.915 120.649 119.800 -0.111 0.000 2.226 124 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 124 Q C 0.985 176.950 176.000 -0.059 0.000 0.975 124 Q CA 1.511 57.269 55.803 -0.076 0.000 0.866 124 Q CB -0.472 28.224 28.738 -0.070 0.000 0.915 124 Q HN 0.708 nan 8.270 nan 0.000 0.440 125 D N -1.063 119.302 120.400 -0.058 0.000 2.336 125 D HA 0.037 4.677 4.640 0.000 0.000 0.229 125 D C 1.022 177.304 176.300 -0.029 0.000 1.061 125 D CA 0.760 54.737 54.000 -0.039 0.000 0.875 125 D CB -0.179 40.602 40.800 -0.032 0.000 0.904 125 D HN 0.260 nan 8.370 nan 0.000 0.525 126 G N -0.183 108.598 108.800 -0.031 0.000 2.157 126 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 126 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 126 G C 0.395 175.299 174.900 0.006 0.000 0.979 126 G CA 0.666 45.764 45.100 -0.004 0.000 0.650 126 G HN 0.879 nan 8.290 nan 0.000 0.529 127 T N -2.595 111.950 114.554 -0.016 0.000 2.907 127 T HA 0.780 5.130 4.350 0.000 0.000 0.290 127 T C -0.159 174.541 174.700 0.000 0.000 1.066 127 T CA 0.311 62.411 62.100 -0.001 0.000 1.012 127 T CB 2.228 71.091 68.868 -0.008 0.000 1.184 127 T HN 1.170 nan 8.240 nan 0.000 0.522 128 S N -0.712 115.025 115.700 0.061 0.000 2.549 128 S HA 0.465 4.936 4.470 0.000 0.000 0.297 128 S C 0.694 175.383 174.600 0.148 0.000 1.115 128 S CA -0.942 57.378 58.200 0.200 0.000 1.059 128 S CB 1.013 64.339 63.200 0.211 0.000 1.046 128 S HN 0.660 nan 8.310 nan 0.000 0.506 129 R N 1.814 122.443 120.500 0.215 0.000 2.334 129 R HA 0.214 4.554 4.340 0.000 0.000 0.216 129 R C -0.803 175.366 176.300 -0.219 0.000 0.905 129 R CA 0.278 56.311 56.100 -0.112 0.000 1.064 129 R CB -0.307 29.844 30.300 -0.249 0.000 1.046 129 R HN 0.509 nan 8.270 nan 0.000 0.508 130 F N 0.768 120.732 119.950 0.023 0.000 2.443 130 F HA 0.332 4.859 4.527 0.000 0.000 0.335 130 F C 0.754 176.538 175.800 -0.027 0.000 1.104 130 F CA -0.748 57.224 58.000 -0.047 0.000 1.013 130 F CB 1.789 40.694 39.000 -0.158 0.000 1.136 130 F HN -0.190 nan 8.300 nan 0.000 0.470 131 T N -0.872 113.805 114.554 0.206 0.000 2.903 131 T HA 0.577 4.928 4.350 0.000 0.000 0.299 131 T C -1.444 173.333 174.700 0.129 0.000 1.093 131 T CA -0.906 61.273 62.100 0.131 0.000 1.002 131 T CB 1.419 70.346 68.868 0.098 0.000 1.127 131 T HN 0.799 nan 8.240 nan 0.000 0.488 132 C N 3.497 122.880 119.300 0.138 0.000 2.432 132 C HA 0.678 5.138 4.460 0.000 0.000 0.334 132 C C 0.647 175.780 174.990 0.239 0.000 1.155 132 C CA -0.384 58.747 59.018 0.188 0.000 1.335 132 C CB -0.471 27.383 27.740 0.191 0.000 1.964 132 C HN 1.164 nan 8.230 nan 0.000 0.444 133 R N 4.046 124.649 120.500 0.172 0.000 3.251 133 R HA -0.195 4.145 4.340 0.000 0.000 0.249 133 R C 1.239 177.603 176.300 0.107 0.000 0.949 133 R CA 1.117 57.292 56.100 0.125 0.000 0.645 133 R CB -1.564 28.807 30.300 0.118 0.000 1.065 133 R HN 1.973 nan 8.270 nan 0.000 0.452 134 G N -0.463 108.394 108.800 0.096 0.000 2.189 134 G HA2 -0.375 3.586 3.960 0.000 0.000 0.267 134 G HA3 -0.375 3.586 3.960 0.000 0.000 0.267 134 G C 0.055 175.009 174.900 0.089 0.000 0.975 134 G CA 0.998 46.145 45.100 0.078 0.000 0.644 134 G HN 0.409 nan 8.290 nan 0.000 0.537 135 K N 1.427 121.904 120.400 0.127 0.000 2.206 135 K HA 0.441 4.761 4.320 0.000 0.000 0.264 135 K C -2.425 174.238 176.600 0.104 0.000 0.967 135 K CA -2.001 54.367 56.287 0.136 0.000 0.844 135 K CB 2.309 34.947 32.500 0.231 0.000 1.099 135 K HN 0.030 nan 8.250 nan 0.000 0.441 136 P HA 0.095 nan 4.420 nan 0.000 0.268 136 P C -0.606 176.669 177.300 -0.041 0.000 1.205 136 P CA -0.037 63.069 63.100 0.011 0.000 0.771 136 P CB 0.615 32.298 31.700 -0.029 0.000 0.858 137 I N 2.827 123.376 120.570 -0.035 0.000 2.465 137 I HA 0.286 4.456 4.170 0.000 0.000 0.291 137 I C 0.864 176.958 176.117 -0.039 0.000 1.014 137 I CA -0.944 60.297 61.300 -0.098 0.000 1.093 137 I CB 0.697 38.595 38.000 -0.169 0.000 1.267 137 I HN 0.418 nan 8.210 nan 0.000 0.431 138 H N 4.473 123.575 119.070 0.053 0.000 2.679 138 H HA 0.238 4.794 4.556 0.000 0.000 0.369 138 H C 0.224 175.653 175.328 0.169 0.000 1.178 138 H CA 0.343 56.488 56.048 0.162 0.000 1.419 138 H CB 0.652 30.491 29.762 0.127 0.000 1.458 138 H HN 0.410 nan 8.280 nan 0.000 0.605 139 H N 0.605 119.908 119.070 0.387 0.000 2.509 139 H HA 0.141 4.697 4.556 0.000 0.000 0.359 139 H C -0.804 174.732 175.328 0.347 0.000 1.253 139 H CA -0.241 56.031 56.048 0.374 0.000 1.373 139 H CB 1.210 31.149 29.762 0.296 0.000 1.555 139 H HN 0.360 nan 8.280 nan 0.000 0.586 140 F N 1.756 121.851 119.950 0.242 0.000 2.499 140 F HA 0.198 4.725 4.527 0.000 0.000 0.333 140 F C -0.007 175.865 175.800 0.121 0.000 1.138 140 F CA -0.992 57.083 58.000 0.125 0.000 0.945 140 F CB 0.022 39.054 39.000 0.052 0.000 1.181 140 F HN 0.564 nan 8.300 nan 0.000 0.435 141 L N 6.075 127.149 121.223 -0.247 0.000 3.843 141 L HA -0.263 4.077 4.340 0.000 0.000 0.411 141 L C 1.157 177.989 176.870 -0.064 0.000 1.205 141 L CA 0.820 55.496 54.840 -0.273 0.000 0.945 141 L CB -1.987 39.740 42.059 -0.555 0.000 1.929 141 L HN 1.184 nan 8.230 nan 0.000 0.934 142 G N -0.922 107.895 108.800 0.029 0.000 2.203 142 G HA2 -0.377 3.583 3.960 0.000 0.000 0.263 142 G HA3 -0.377 3.583 3.960 0.000 0.000 0.263 142 G C 0.666 175.621 174.900 0.092 0.000 1.012 142 G CA 1.461 46.585 45.100 0.040 0.000 0.749 142 G HN 0.750 nan 8.290 nan 0.000 0.512 143 T N -5.143 109.499 114.554 0.147 0.000 3.400 143 T HA 0.501 4.851 4.350 0.000 0.000 0.228 143 T C 1.075 175.911 174.700 0.226 0.000 0.992 143 T CA 1.087 63.279 62.100 0.152 0.000 1.222 143 T CB 0.314 69.257 68.868 0.125 0.000 1.236 143 T HN 1.367 nan 8.240 nan 0.000 0.357 144 S N 1.814 117.654 115.700 0.232 0.000 3.681 144 S HA -0.116 4.354 4.470 0.000 0.000 0.473 144 S C 0.778 175.445 174.600 0.111 0.000 0.830 144 S CA 0.687 59.003 58.200 0.194 0.000 1.355 144 S CB -1.728 61.652 63.200 0.300 0.000 0.892 144 S HN 1.159 nan 8.310 nan 0.000 0.649 145 T N -2.422 112.140 114.554 0.014 0.000 3.086 145 T HA 0.285 4.635 4.350 0.000 0.000 0.250 145 T C 0.357 175.174 174.700 0.196 0.000 1.074 145 T CA -0.035 62.083 62.100 0.030 0.000 0.988 145 T CB -0.143 68.734 68.868 0.015 0.000 0.988 145 T HN 0.322 nan 8.240 nan 0.000 0.530 146 F N 3.081 123.092 119.950 0.102 0.000 2.733 146 F HA 0.681 5.208 4.527 0.000 0.000 0.344 146 F C 0.748 176.619 175.800 0.118 0.000 1.179 146 F CA -1.513 56.600 58.000 0.189 0.000 1.316 146 F CB -0.986 38.096 39.000 0.136 0.000 1.577 146 F HN 0.207 nan 8.300 nan 0.000 0.591 147 S N -0.385 115.341 115.700 0.044 0.000 2.543 147 S HA 0.260 4.730 4.470 0.000 0.000 0.274 147 S C 0.524 174.915 174.600 -0.348 0.000 1.149 147 S CA -0.526 57.639 58.200 -0.058 0.000 0.866 147 S CB 1.358 64.564 63.200 0.011 0.000 1.111 147 S HN 0.376 nan 8.310 nan 0.000 0.457 148 Q N 0.871 120.541 119.800 -0.218 0.000 2.170 148 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 148 Q C -0.666 174.940 176.000 -0.657 0.000 0.976 148 Q CA 1.379 56.909 55.803 -0.456 0.000 0.858 148 Q CB 0.066 28.784 28.738 -0.033 0.000 0.907 148 Q HN 0.663 nan 8.270 nan 0.000 0.433 149 Y N -1.391 118.833 120.300 -0.127 0.000 2.442 149 Y HA 0.427 4.977 4.550 0.000 0.000 0.344 149 Y C -0.120 175.823 175.900 0.071 0.000 0.976 149 Y CA -0.706 57.361 58.100 -0.054 0.000 1.040 149 Y CB 2.424 40.881 38.460 -0.005 0.000 1.228 149 Y HN -0.321 nan 8.280 nan 0.000 0.451 150 T N 1.802 116.461 114.554 0.175 0.000 2.896 150 T HA 0.755 5.105 4.350 0.000 0.000 0.297 150 T C -1.829 172.924 174.700 0.088 0.000 1.108 150 T CA -0.559 61.678 62.100 0.228 0.000 1.004 150 T CB 1.149 70.165 68.868 0.247 0.000 1.159 150 T HN 0.339 nan 8.240 nan 0.000 0.499 151 V N 3.873 123.790 119.914 0.004 0.000 2.495 151 V HA 0.760 4.880 4.120 0.000 0.000 0.298 151 V C 0.022 176.138 176.094 0.036 0.000 1.031 151 V CA -0.605 61.688 62.300 -0.013 0.000 0.871 151 V CB 1.283 33.055 31.823 -0.086 0.000 0.988 151 V HN 0.849 nan 8.190 nan 0.000 0.432 152 V N 0.478 120.401 119.914 0.015 0.000 3.001 152 V HA 0.683 4.803 4.120 0.000 0.000 0.314 152 V C -0.461 175.620 176.094 -0.020 0.000 1.099 152 V CA -0.900 61.404 62.300 0.007 0.000 0.989 152 V CB 2.185 34.022 31.823 0.022 0.000 1.040 152 V HN 0.720 nan 8.190 nan 0.000 0.434 153 D N 1.271 121.650 120.400 -0.035 0.000 2.357 153 D HA 0.115 4.755 4.640 0.000 0.000 0.242 153 D C 0.829 177.121 176.300 -0.013 0.000 1.153 153 D CA 0.256 54.240 54.000 -0.027 0.000 0.918 153 D CB 2.006 42.778 40.800 -0.046 0.000 1.181 153 D HN 0.939 nan 8.370 nan 0.000 0.435 154 E N 0.917 121.123 120.200 0.010 0.000 2.153 154 E HA -0.168 4.182 4.350 0.000 0.000 0.194 154 E C 1.933 178.527 176.600 -0.009 0.000 0.988 154 E CA 0.769 57.178 56.400 0.016 0.000 0.811 154 E CB -0.043 29.695 29.700 0.063 0.000 0.746 154 E HN 0.570 nan 8.360 nan 0.000 0.466 155 I N -1.841 118.713 120.570 -0.028 0.000 3.176 155 I HA 0.008 4.178 4.170 0.000 0.000 0.275 155 I C 0.992 177.074 176.117 -0.058 0.000 1.298 155 I CA 0.565 61.838 61.300 -0.046 0.000 1.445 155 I CB 0.351 38.313 38.000 -0.062 0.000 1.075 155 I HN -0.124 nan 8.210 nan 0.000 0.482 156 S N 0.627 116.295 115.700 -0.053 0.000 2.588 156 S HA 0.441 4.911 4.470 0.000 0.000 0.245 156 S C -0.087 174.484 174.600 -0.048 0.000 1.021 156 S CA -0.311 57.851 58.200 -0.064 0.000 1.006 156 S CB 0.548 63.715 63.200 -0.055 0.000 0.830 156 S HN 0.295 nan 8.310 nan 0.000 0.468 157 V N 1.113 121.005 119.914 -0.037 0.000 2.932 157 V HA 0.848 4.969 4.120 0.000 0.000 0.307 157 V C -1.676 174.407 176.094 -0.019 0.000 1.147 157 V CA -0.624 61.661 62.300 -0.025 0.000 0.951 157 V CB 1.893 33.709 31.823 -0.012 0.000 1.031 157 V HN 0.268 nan 8.190 nan 0.000 0.426 158 A N 5.402 128.214 122.820 -0.014 0.000 2.355 158 A HA 0.743 5.063 4.320 0.000 0.000 0.317 158 A C -0.570 177.015 177.584 0.001 0.000 1.094 158 A CA -0.762 51.273 52.037 -0.004 0.000 0.764 158 A CB 1.398 20.399 19.000 0.002 0.000 1.230 158 A HN 0.931 nan 8.150 nan 0.000 0.448 159 K N 2.653 123.055 120.400 0.004 0.000 2.298 159 K HA 0.490 4.810 4.320 0.000 0.000 0.280 159 K C -0.380 176.225 176.600 0.009 0.000 1.032 159 K CA -0.128 56.162 56.287 0.005 0.000 0.958 159 K CB 0.200 32.702 32.500 0.004 0.000 0.978 159 K HN 0.701 nan 8.250 nan 0.000 0.472 160 I N -0.670 119.906 120.570 0.009 0.000 3.067 160 I HA 0.368 4.539 4.170 0.000 0.000 0.312 160 I C -0.304 175.820 176.117 0.012 0.000 1.073 160 I CA -1.256 60.052 61.300 0.014 0.000 1.016 160 I CB 1.393 39.404 38.000 0.018 0.000 1.227 160 I HN 0.531 nan 8.210 nan 0.000 0.456 161 D N 2.155 122.565 120.400 0.016 0.000 2.583 161 D HA -0.003 4.637 4.640 0.000 0.000 0.232 161 D C 1.097 177.403 176.300 0.010 0.000 1.128 161 D CA 0.772 54.779 54.000 0.012 0.000 0.859 161 D CB 1.663 42.472 40.800 0.014 0.000 1.169 161 D HN 0.753 nan 8.370 nan 0.000 0.481 162 A N 3.781 126.604 122.820 0.005 0.000 2.125 162 A HA 0.015 4.335 4.320 0.000 0.000 0.219 162 A C 1.834 179.420 177.584 0.004 0.000 1.156 162 A CA 1.631 53.670 52.037 0.003 0.000 0.671 162 A CB -0.127 18.874 19.000 0.001 0.000 0.794 162 A HN 0.607 nan 8.150 nan 0.000 0.459 163 A N 0.029 122.851 122.820 0.004 0.000 2.308 163 A HA 0.408 4.728 4.320 0.000 0.000 0.217 163 A C 1.209 178.802 177.584 0.015 0.000 1.216 163 A CA 0.572 52.611 52.037 0.003 0.000 0.864 163 A CB -0.522 18.474 19.000 -0.007 0.000 0.902 163 A HN 0.668 nan 8.150 nan 0.000 0.499 164 S N 1.196 116.912 115.700 0.027 0.000 2.580 164 S HA 0.456 4.926 4.470 0.000 0.000 0.274 164 S C -2.755 171.877 174.600 0.052 0.000 1.329 164 S CA -1.296 56.939 58.200 0.059 0.000 1.036 164 S CB 0.611 63.853 63.200 0.070 0.000 0.919 164 S HN 0.205 nan 8.310 nan 0.000 0.515 165 P HA 0.251 nan 4.420 nan 0.000 0.280 165 P C 0.569 177.886 177.300 0.028 0.000 1.386 165 P CA -0.465 62.671 63.100 0.061 0.000 0.899 165 P CB 0.535 32.292 31.700 0.095 0.000 1.098 166 L N 2.510 123.743 121.223 0.016 0.000 2.201 166 L HA -0.151 4.189 4.340 0.000 0.000 0.212 166 L C 2.370 179.242 176.870 0.002 0.000 1.105 166 L CA 1.300 56.142 54.840 0.004 0.000 0.775 166 L CB -0.622 41.441 42.059 0.008 0.000 0.913 166 L HN 0.372 nan 8.230 nan 0.000 0.440 167 E N 0.949 121.156 120.200 0.011 0.000 2.347 167 E HA -0.194 4.156 4.350 0.000 0.000 0.196 167 E C 1.468 178.058 176.600 -0.016 0.000 1.008 167 E CA 1.052 57.459 56.400 0.012 0.000 0.852 167 E CB 0.029 29.741 29.700 0.019 0.000 0.783 167 E HN 0.476 nan 8.360 nan 0.000 0.505 168 K N 0.486 120.857 120.400 -0.049 0.000 2.240 168 K HA 0.070 4.390 4.320 0.000 0.000 0.202 168 K C 2.194 178.643 176.600 -0.252 0.000 1.053 168 K CA 0.849 57.052 56.287 -0.139 0.000 0.973 168 K CB 0.299 32.713 32.500 -0.143 0.000 0.924 168 K HN 0.089 nan 8.250 nan 0.000 0.477 169 V N 0.540 120.303 119.914 -0.252 0.000 3.141 169 V HA -0.172 3.948 4.120 0.000 0.000 0.265 169 V C 2.307 178.338 176.094 -0.104 0.000 1.126 169 V CA 1.095 63.237 62.300 -0.264 0.000 1.141 169 V CB -1.636 30.076 31.823 -0.184 0.000 0.743 169 V HN 0.450 nan 8.190 nan 0.000 0.492 170 C N 0.048 119.319 119.300 -0.049 0.000 2.403 170 C HA -0.131 4.329 4.460 0.000 0.000 0.282 170 C C 2.393 177.403 174.990 0.032 0.000 1.297 170 C CA 0.819 59.841 59.018 0.006 0.000 1.785 170 C CB -2.002 25.754 27.740 0.026 0.000 1.963 170 C HN 0.580 nan 8.230 nan 0.000 0.507 171 L N 0.422 121.648 121.223 0.005 0.000 2.362 171 L HA 0.006 4.347 4.340 0.000 0.000 0.219 171 L C 2.626 179.586 176.870 0.151 0.000 1.134 171 L CA 1.077 55.957 54.840 0.067 0.000 0.807 171 L CB -0.501 41.580 42.059 0.035 0.000 0.927 171 L HN 0.345 nan 8.230 nan 0.000 0.447 172 I N -0.110 120.526 120.570 0.110 0.000 2.830 172 I HA -0.130 4.040 4.170 0.000 0.000 0.263 172 I C 2.474 178.782 176.117 0.318 0.000 1.230 172 I CA 0.898 62.317 61.300 0.198 0.000 1.480 172 I CB -0.486 37.578 38.000 0.106 0.000 1.095 172 I HN 0.239 nan 8.210 nan 0.000 0.455 173 G N -0.592 108.368 108.800 0.266 0.000 2.443 173 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 173 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 173 G C 1.336 176.558 174.900 0.535 0.000 1.131 173 G CA 1.091 46.371 45.100 0.300 0.000 0.775 173 G HN 0.500 nan 8.290 nan 0.000 0.547 174 C N -2.467 117.144 119.300 0.519 0.000 3.251 174 C HA 0.487 4.948 4.460 0.000 0.000 0.224 174 C C 2.904 178.157 174.990 0.439 0.000 2.525 174 C CA 1.482 60.904 59.018 0.673 0.000 1.189 174 C CB -0.392 27.640 27.740 0.487 0.000 1.338 174 C HN 0.363 nan 8.230 nan 0.000 0.697 175 G N 0.571 109.537 108.800 0.276 0.000 2.480 175 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 175 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 175 G C 1.372 176.355 174.900 0.139 0.000 1.200 175 G CA 1.523 46.735 45.100 0.188 0.000 0.782 175 G HN 0.619 nan 8.290 nan 0.000 0.554 176 F N 2.163 122.134 119.950 0.036 0.000 2.075 176 F HA -0.089 4.439 4.527 0.000 0.000 0.297 176 F C 2.942 178.702 175.800 -0.066 0.000 1.113 176 F CA 2.070 60.042 58.000 -0.046 0.000 1.218 176 F CB -0.411 38.510 39.000 -0.131 0.000 0.984 176 F HN 0.159 nan 8.300 nan 0.000 0.472 177 S N -0.253 115.360 115.700 -0.144 0.000 2.382 177 S HA -0.194 4.276 4.470 0.000 0.000 0.228 177 S C 1.936 176.388 174.600 -0.246 0.000 1.027 177 S CA 1.696 59.715 58.200 -0.302 0.000 0.991 177 S CB -0.777 62.121 63.200 -0.504 0.000 0.823 177 S HN 0.509 nan 8.310 nan 0.000 0.469 178 T N 1.673 116.134 114.554 -0.154 0.000 2.643 178 T HA -0.061 4.290 4.350 0.000 0.000 0.264 178 T C 2.110 176.743 174.700 -0.111 0.000 1.045 178 T CA 1.476 63.546 62.100 -0.049 0.000 1.155 178 T CB -0.970 67.988 68.868 0.150 0.000 0.863 178 T HN 0.546 nan 8.240 nan 0.000 0.420 179 G N -0.316 108.400 108.800 -0.141 0.000 2.433 179 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 179 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 179 G C 1.421 176.151 174.900 -0.282 0.000 1.186 179 G CA 0.843 45.832 45.100 -0.186 0.000 0.779 179 G HN 0.520 nan 8.290 nan 0.000 0.543 180 Y N 1.787 121.747 120.300 -0.566 0.000 2.145 180 Y HA -0.023 4.527 4.550 0.000 0.000 0.286 180 Y C 2.842 178.530 175.900 -0.354 0.000 1.145 180 Y CA 1.792 59.552 58.100 -0.565 0.000 1.148 180 Y CB -0.419 37.418 38.460 -1.038 0.000 0.981 180 Y HN 0.143 nan 8.280 nan 0.000 0.507 181 G N -1.597 107.104 108.800 -0.164 0.000 2.422 181 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 181 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 181 G C 1.820 176.488 174.900 -0.388 0.000 1.140 181 G CA 0.909 45.715 45.100 -0.491 0.000 0.775 181 G HN 0.413 nan 8.290 nan 0.000 0.545 182 S N 0.816 116.366 115.700 -0.249 0.000 2.400 182 S HA -0.023 4.448 4.470 0.000 0.000 0.232 182 S C 2.679 177.281 174.600 0.003 0.000 1.025 182 S CA 1.227 59.378 58.200 -0.081 0.000 0.993 182 S CB -0.195 63.011 63.200 0.010 0.000 0.808 182 S HN 0.582 nan 8.310 nan 0.000 0.478 183 A N 0.514 123.198 122.820 -0.226 0.000 1.878 183 A HA 0.112 4.432 4.320 0.000 0.000 0.213 183 A C 2.222 179.657 177.584 -0.248 0.000 1.192 183 A CA 0.986 52.885 52.037 -0.231 0.000 0.619 183 A CB -0.447 18.258 19.000 -0.492 0.000 0.837 183 A HN 0.348 nan 8.150 nan 0.000 0.446 184 V N -0.347 119.353 119.914 -0.357 0.000 2.725 184 V HA -0.038 4.083 4.120 0.000 0.000 0.247 184 V C 2.327 178.291 176.094 -0.217 0.000 1.058 184 V CA 2.069 64.184 62.300 -0.310 0.000 1.080 184 V CB -0.224 31.369 31.823 -0.382 0.000 0.713 184 V HN 0.656 nan 8.190 nan 0.000 0.465 185 K N -0.338 119.911 120.400 -0.252 0.000 2.240 185 K HA 0.047 4.367 4.320 0.000 0.000 0.202 185 K C 1.929 178.434 176.600 -0.158 0.000 1.053 185 K CA 0.803 56.955 56.287 -0.225 0.000 0.973 185 K CB 0.445 32.694 32.500 -0.419 0.000 0.924 185 K HN 0.192 nan 8.250 nan 0.000 0.477 186 V N 1.221 121.044 119.914 -0.152 0.000 2.300 186 V HA -0.031 4.090 4.120 0.000 0.000 0.241 186 V C 2.359 178.445 176.094 -0.015 0.000 1.034 186 V CA 1.857 64.112 62.300 -0.075 0.000 1.021 186 V CB -0.298 31.489 31.823 -0.059 0.000 0.662 186 V HN 0.448 nan 8.190 nan 0.000 0.458 187 A N -1.110 121.722 122.820 0.020 0.000 1.930 187 A HA -0.119 4.202 4.320 0.000 0.000 0.217 187 A C 1.269 178.827 177.584 -0.042 0.000 1.175 187 A CA 1.159 53.218 52.037 0.037 0.000 0.627 187 A CB -0.365 18.672 19.000 0.061 0.000 0.815 187 A HN 0.599 nan 8.150 nan 0.000 0.443 188 K N -0.910 119.410 120.400 -0.134 0.000 3.239 188 K HA -0.109 4.211 4.320 0.000 0.000 0.270 188 K C -0.483 175.903 176.600 -0.357 0.000 1.049 188 K CA 0.304 56.496 56.287 -0.158 0.000 0.769 188 K CB -2.179 30.298 32.500 -0.038 0.000 1.305 188 K HN 0.268 nan 8.250 nan 0.000 0.469 189 V N 1.511 121.043 119.914 -0.635 0.000 2.720 189 V HA -0.070 4.050 4.120 0.000 0.000 0.307 189 V C 1.347 177.195 176.094 -0.410 0.000 1.071 189 V CA 0.976 62.677 62.300 -0.998 0.000 1.199 189 V CB 0.746 32.202 31.823 -0.612 0.000 0.900 189 V HN 0.512 nan 8.190 nan 0.000 0.494 190 T N 2.891 117.323 114.554 -0.204 0.000 2.943 190 T HA 0.444 4.794 4.350 0.000 0.000 0.284 190 T C -0.292 174.425 174.700 0.029 0.000 1.015 190 T CA -0.883 61.225 62.100 0.013 0.000 1.042 190 T CB 1.182 70.143 68.868 0.155 0.000 1.055 190 T HN 0.621 nan 8.240 nan 0.000 0.500 191 Q N 0.311 120.123 119.800 0.020 0.000 2.300 191 Q HA 0.361 4.701 4.340 0.000 0.000 0.280 191 Q C 1.398 177.423 176.000 0.042 0.000 1.033 191 Q CA 1.224 57.040 55.803 0.022 0.000 0.903 191 Q CB 0.450 29.197 28.738 0.015 0.000 1.195 191 Q HN 1.250 nan 8.270 nan 0.000 0.386 192 G N 1.773 110.599 108.800 0.043 0.000 2.176 192 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 192 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 192 G C 0.246 175.190 174.900 0.073 0.000 0.979 192 G CA 0.341 45.470 45.100 0.048 0.000 0.641 192 G HN 0.737 nan 8.290 nan 0.000 0.530 193 S N -0.478 115.292 115.700 0.117 0.000 2.624 193 S HA 0.674 5.144 4.470 0.000 0.000 0.263 193 S C 0.136 174.836 174.600 0.165 0.000 1.287 193 S CA 0.529 58.839 58.200 0.183 0.000 0.990 193 S CB 1.744 65.172 63.200 0.380 0.000 0.950 193 S HN 0.562 nan 8.310 nan 0.000 0.561 194 T N 1.176 115.835 114.554 0.175 0.000 2.794 194 T HA 0.538 4.888 4.350 0.000 0.000 0.280 194 T C -0.478 174.352 174.700 0.216 0.000 0.987 194 T CA -0.435 61.753 62.100 0.146 0.000 0.993 194 T CB 0.208 69.129 68.868 0.089 0.000 0.939 194 T HN 0.753 nan 8.240 nan 0.000 0.449 195 C N 2.637 122.060 119.300 0.204 0.000 2.529 195 C HA 0.940 5.400 4.460 0.000 0.000 0.329 195 C C 0.300 175.409 174.990 0.198 0.000 1.194 195 C CA -0.735 58.453 59.018 0.284 0.000 1.779 195 C CB 0.974 28.892 27.740 0.296 0.000 2.322 195 C HN 1.008 nan 8.230 nan 0.000 0.500 196 A N 1.760 124.734 122.820 0.256 0.000 2.343 196 A HA 0.777 5.097 4.320 0.000 0.000 0.308 196 A C -1.199 176.568 177.584 0.305 0.000 1.092 196 A CA -0.271 51.865 52.037 0.165 0.000 0.751 196 A CB 0.892 19.975 19.000 0.139 0.000 1.203 196 A HN 0.713 nan 8.150 nan 0.000 0.452 197 V N 2.741 122.736 119.914 0.135 0.000 2.378 197 V HA 0.406 4.526 4.120 0.000 0.000 0.288 197 V C -1.149 174.992 176.094 0.079 0.000 1.016 197 V CA -0.268 62.158 62.300 0.210 0.000 0.840 197 V CB 0.851 32.716 31.823 0.069 0.000 0.994 197 V HN 0.711 nan 8.190 nan 0.000 0.431 198 F N 3.168 123.206 119.950 0.147 0.000 2.371 198 F HA 0.709 5.236 4.527 0.000 0.000 0.363 198 F C 0.927 176.799 175.800 0.121 0.000 1.122 198 F CA -0.064 58.010 58.000 0.123 0.000 1.129 198 F CB 1.335 40.404 39.000 0.116 0.000 1.173 198 F HN 0.768 nan 8.300 nan 0.000 0.489 199 G N 4.157 113.090 108.800 0.222 0.000 3.434 199 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 199 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 199 G C -0.802 174.179 174.900 0.136 0.000 1.099 199 G CA -1.085 44.123 45.100 0.180 0.000 0.931 199 G HN 0.674 nan 8.290 nan 0.000 0.520 200 L N 2.617 123.915 121.223 0.126 0.000 3.154 200 L HA 0.460 4.801 4.340 0.000 0.000 0.266 200 L C 1.551 178.478 176.870 0.095 0.000 1.300 200 L CA 0.067 54.974 54.840 0.112 0.000 1.028 200 L CB 0.231 42.381 42.059 0.152 0.000 1.412 200 L HN 0.746 nan 8.230 nan 0.000 0.564 201 G N -0.536 108.315 108.800 0.086 0.000 2.509 201 G HA2 0.356 4.316 3.960 0.000 0.000 0.269 201 G HA3 0.356 4.316 3.960 0.000 0.000 0.269 201 G C 1.052 175.992 174.900 0.068 0.000 1.416 201 G CA 0.229 45.371 45.100 0.070 0.000 1.052 201 G HN 0.220 nan 8.290 nan 0.000 0.542 202 G N -1.131 107.706 108.800 0.062 0.000 2.476 202 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 202 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 202 G C 1.649 176.593 174.900 0.073 0.000 1.164 202 G CA 1.662 46.806 45.100 0.072 0.000 0.768 202 G HN 0.440 nan 8.290 nan 0.000 0.560 203 V N 1.345 121.299 119.914 0.067 0.000 2.358 203 V HA -0.010 4.110 4.120 0.000 0.000 0.246 203 V C 3.097 179.202 176.094 0.018 0.000 1.047 203 V CA 1.864 64.194 62.300 0.050 0.000 1.035 203 V CB -1.021 30.845 31.823 0.072 0.000 0.658 203 V HN 0.445 nan 8.190 nan 0.000 0.452 204 G N -0.229 108.595 108.800 0.040 0.000 2.408 204 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 204 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 204 G C 1.583 176.482 174.900 -0.002 0.000 1.150 204 G CA 0.607 45.721 45.100 0.023 0.000 0.776 204 G HN 0.462 nan 8.290 nan 0.000 0.542 205 L N 0.794 122.036 121.223 0.032 0.000 2.141 205 L HA -0.039 4.301 4.340 0.000 0.000 0.209 205 L C 3.103 179.994 176.870 0.035 0.000 1.094 205 L CA 0.925 55.790 54.840 0.042 0.000 0.763 205 L CB -0.230 41.874 42.059 0.076 0.000 0.908 205 L HN 0.156 nan 8.230 nan 0.000 0.437 206 S N -0.543 115.171 115.700 0.023 0.000 2.383 206 S HA -0.130 4.340 4.470 0.000 0.000 0.227 206 S C 2.058 176.575 174.600 -0.139 0.000 1.026 206 S CA 0.972 59.157 58.200 -0.025 0.000 0.981 206 S CB -0.153 62.982 63.200 -0.108 0.000 0.818 206 S HN 0.151 nan 8.310 nan 0.000 0.472 207 V N 2.325 122.120 119.914 -0.198 0.000 2.295 207 V HA -0.191 3.930 4.120 0.000 0.000 0.246 207 V C 2.075 177.958 176.094 -0.351 0.000 1.049 207 V CA 1.599 63.666 62.300 -0.389 0.000 1.024 207 V CB -0.676 30.844 31.823 -0.506 0.000 0.648 207 V HN 0.456 nan 8.190 nan 0.000 0.447 208 I N -0.734 119.718 120.570 -0.196 0.000 2.163 208 I HA -0.358 3.812 4.170 0.000 0.000 0.243 208 I C 2.563 178.640 176.117 -0.067 0.000 1.085 208 I CA 2.001 63.230 61.300 -0.117 0.000 1.347 208 I CB -0.385 37.590 38.000 -0.041 0.000 1.044 208 I HN 0.281 nan 8.210 nan 0.000 0.408 209 M N 0.293 119.900 119.600 0.011 0.000 2.106 209 M HA -0.194 4.286 4.480 0.000 0.000 0.259 209 M C 2.343 178.670 176.300 0.046 0.000 1.068 209 M CA 2.242 57.618 55.300 0.127 0.000 1.100 209 M CB -0.927 31.862 32.600 0.315 0.000 1.351 209 M HN 0.414 nan 8.290 nan 0.000 0.404 210 G N -0.973 107.714 108.800 -0.187 0.000 2.403 210 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 210 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 210 G C 1.476 176.142 174.900 -0.389 0.000 1.154 210 G CA 0.766 45.494 45.100 -0.620 0.000 0.784 210 G HN 0.468 nan 8.290 nan 0.000 0.538 211 C N 0.034 119.160 119.300 -0.290 0.000 2.440 211 C HA 0.083 4.543 4.460 0.000 0.000 0.278 211 C C 2.713 177.635 174.990 -0.112 0.000 1.295 211 C CA 1.132 60.030 59.018 -0.199 0.000 1.738 211 C CB -0.498 27.153 27.740 -0.149 0.000 1.987 211 C HN 0.560 nan 8.230 nan 0.000 0.492 212 K N 1.240 121.598 120.400 -0.070 0.000 2.057 212 K HA -0.093 4.227 4.320 0.000 0.000 0.206 212 K C 2.050 178.650 176.600 -0.001 0.000 1.050 212 K CA 1.519 57.798 56.287 -0.013 0.000 0.935 212 K CB -0.269 32.245 32.500 0.024 0.000 0.715 212 K HN 0.392 nan 8.250 nan 0.000 0.439 213 A N 0.635 123.453 122.820 -0.004 0.000 2.015 213 A HA -0.003 4.317 4.320 0.000 0.000 0.219 213 A C 2.094 179.666 177.584 -0.020 0.000 1.163 213 A CA 1.537 53.595 52.037 0.035 0.000 0.646 213 A CB -0.463 18.609 19.000 0.121 0.000 0.806 213 A HN 0.447 nan 8.150 nan 0.000 0.448 214 A N -1.926 120.839 122.820 -0.091 0.000 2.251 214 A HA 0.425 4.745 4.320 0.000 0.000 0.209 214 A C 1.670 179.223 177.584 -0.051 0.000 1.187 214 A CA 1.155 53.135 52.037 -0.096 0.000 0.823 214 A CB -0.688 18.208 19.000 -0.173 0.000 0.846 214 A HN 1.810 nan 8.150 nan 0.000 0.486 215 G N -1.804 106.980 108.800 -0.027 0.000 2.134 215 G HA2 0.144 4.104 3.960 0.000 0.000 0.209 215 G HA3 0.144 4.104 3.960 0.000 0.000 0.209 215 G C 0.408 175.311 174.900 0.005 0.000 0.993 215 G CA 0.129 45.227 45.100 -0.003 0.000 0.669 215 G HN 1.572 nan 8.290 nan 0.000 0.519 216 A N -0.070 122.748 122.820 -0.003 0.000 2.565 216 A HA 0.666 4.987 4.320 0.000 0.000 0.237 216 A C 1.695 179.299 177.584 0.033 0.000 1.053 216 A CA 1.234 53.288 52.037 0.028 0.000 0.755 216 A CB 0.386 19.405 19.000 0.032 0.000 0.980 216 A HN 1.832 nan 8.150 nan 0.000 0.506 217 A N 3.142 125.990 122.820 0.046 0.000 1.935 217 A HA 0.179 4.499 4.320 0.000 0.000 0.214 217 A C 1.234 178.838 177.584 0.033 0.000 1.178 217 A CA 0.837 52.896 52.037 0.036 0.000 0.640 217 A CB 0.072 19.094 19.000 0.037 0.000 0.825 217 A HN 0.787 nan 8.150 nan 0.000 0.447 218 R N -1.004 119.522 120.500 0.043 0.000 2.621 218 R HA 0.695 5.035 4.340 0.000 0.000 0.292 218 R C -1.719 174.606 176.300 0.042 0.000 0.969 218 R CA -0.292 55.828 56.100 0.033 0.000 0.887 218 R CB 1.869 32.187 30.300 0.030 0.000 1.180 218 R HN 0.230 nan 8.270 nan 0.000 0.450 219 I N 4.700 125.281 120.570 0.019 0.000 2.493 219 I HA 0.326 4.496 4.170 0.000 0.000 0.279 219 I C -0.587 175.518 176.117 -0.020 0.000 1.045 219 I CA -0.419 60.891 61.300 0.016 0.000 1.106 219 I CB 1.642 39.644 38.000 0.002 0.000 1.216 219 I HN 0.438 nan 8.210 nan 0.000 0.459 220 I N 5.408 125.963 120.570 -0.026 0.000 2.304 220 I HA 0.371 4.541 4.170 0.000 0.000 0.291 220 I C 0.954 176.993 176.117 -0.131 0.000 1.018 220 I CA -0.217 61.029 61.300 -0.090 0.000 1.260 220 I CB 1.174 39.117 38.000 -0.094 0.000 1.390 220 I HN 0.565 nan 8.210 nan 0.000 0.475 221 G N 5.593 114.290 108.800 -0.172 0.000 2.400 221 G HA2 0.561 4.521 3.960 0.000 0.000 0.301 221 G HA3 0.561 4.521 3.960 0.000 0.000 0.301 221 G C -0.682 174.069 174.900 -0.249 0.000 1.154 221 G CA -0.284 44.714 45.100 -0.170 0.000 0.852 221 G HN 0.368 nan 8.290 nan 0.000 0.511 222 V N 2.550 122.332 119.914 -0.221 0.000 2.483 222 V HA 0.538 4.659 4.120 0.000 0.000 0.297 222 V C -0.922 175.202 176.094 0.049 0.000 1.027 222 V CA -0.738 61.437 62.300 -0.207 0.000 0.855 222 V CB 1.678 33.112 31.823 -0.647 0.000 0.995 222 V HN 0.802 nan 8.190 nan 0.000 0.424 223 D N 2.654 123.210 120.400 0.261 0.000 2.736 223 D HA 0.367 5.007 4.640 0.000 0.000 0.223 223 D C 0.575 177.011 176.300 0.226 0.000 1.231 223 D CA -0.501 53.656 54.000 0.261 0.000 0.818 223 D CB 2.577 43.553 40.800 0.294 0.000 1.587 223 D HN 0.500 nan 8.370 nan 0.000 0.463 224 I N -0.267 120.384 120.570 0.135 0.000 3.428 224 I HA 0.196 4.366 4.170 0.000 0.000 0.286 224 I C 0.490 176.603 176.117 -0.007 0.000 1.287 224 I CA 0.097 61.448 61.300 0.085 0.000 1.396 224 I CB -0.101 37.949 38.000 0.083 0.000 1.062 224 I HN -0.039 nan 8.210 nan 0.000 0.471 225 N N 2.926 121.592 118.700 -0.056 0.000 2.546 225 N HA 0.113 4.853 4.740 0.000 0.000 0.238 225 N C 0.857 176.118 175.510 -0.416 0.000 0.984 225 N CA -0.504 52.453 53.050 -0.156 0.000 0.935 225 N CB 1.088 39.528 38.487 -0.077 0.000 1.122 225 N HN 0.376 nan 8.380 nan 0.000 0.510 226 K N 1.575 121.618 120.400 -0.595 0.000 2.442 226 K HA -0.052 4.268 4.320 0.000 0.000 0.198 226 K C -0.170 176.003 176.600 -0.712 0.000 1.044 226 K CA 0.987 56.590 56.287 -1.139 0.000 0.948 226 K CB 0.274 32.398 32.500 -0.627 0.000 0.762 226 K HN 0.235 nan 8.250 nan 0.000 0.472 227 D N 1.407 121.597 120.400 -0.351 0.000 2.348 227 D HA -0.054 4.586 4.640 0.000 0.000 0.216 227 D C 1.108 177.349 176.300 -0.099 0.000 0.970 227 D CA 0.696 54.597 54.000 -0.165 0.000 0.889 227 D CB 0.208 40.953 40.800 -0.092 0.000 0.912 227 D HN 0.228 nan 8.370 nan 0.000 0.524 228 K N 0.057 120.376 120.400 -0.134 0.000 2.459 228 K HA 0.039 4.359 4.320 0.000 0.000 0.193 228 K C 1.465 178.190 176.600 0.208 0.000 1.030 228 K CA 0.016 56.324 56.287 0.034 0.000 1.026 228 K CB -0.081 32.460 32.500 0.069 0.000 0.809 228 K HN 0.155 nan 8.250 nan 0.000 0.504 229 F N 1.506 121.469 119.950 0.022 0.000 2.186 229 F HA -0.009 4.518 4.527 0.000 0.000 0.299 229 F C 2.447 178.259 175.800 0.019 0.000 1.090 229 F CA 0.244 58.255 58.000 0.019 0.000 1.307 229 F CB -1.315 37.695 39.000 0.017 0.000 1.019 229 F HN -0.018 nan 8.300 nan 0.000 0.489 230 A N 0.055 123.000 122.820 0.208 0.000 1.902 230 A HA -0.249 4.072 4.320 0.000 0.000 0.217 230 A C 2.236 179.879 177.584 0.098 0.000 1.181 230 A CA 2.122 54.235 52.037 0.125 0.000 0.623 230 A CB -0.653 18.396 19.000 0.083 0.000 0.818 230 A HN 0.222 nan 8.150 nan 0.000 0.443 231 K N 0.194 120.651 120.400 0.096 0.000 2.155 231 K HA 0.134 4.454 4.320 0.000 0.000 0.203 231 K C 1.907 178.556 176.600 0.082 0.000 1.052 231 K CA 1.454 57.788 56.287 0.079 0.000 0.948 231 K CB -0.574 31.970 32.500 0.074 0.000 0.728 231 K HN 0.301 nan 8.250 nan 0.000 0.448 232 A N 1.179 124.059 122.820 0.100 0.000 1.902 232 A HA -0.181 4.139 4.320 0.000 0.000 0.217 232 A C 1.906 179.520 177.584 0.049 0.000 1.181 232 A CA 1.843 53.926 52.037 0.077 0.000 0.623 232 A CB -0.433 18.621 19.000 0.089 0.000 0.818 232 A HN 0.378 nan 8.150 nan 0.000 0.443 233 K N -0.596 119.834 120.400 0.050 0.000 2.097 233 K HA -0.146 4.174 4.320 0.000 0.000 0.205 233 K C 2.055 178.678 176.600 0.038 0.000 1.050 233 K CA 1.243 57.548 56.287 0.030 0.000 0.938 233 K CB -0.144 32.374 32.500 0.030 0.000 0.718 233 K HN 0.710 nan 8.250 nan 0.000 0.442 234 E N 1.292 121.522 120.200 0.049 0.000 2.160 234 E HA -0.161 4.189 4.350 0.000 0.000 0.195 234 E C 1.480 178.112 176.600 0.053 0.000 0.991 234 E CA 1.427 57.856 56.400 0.048 0.000 0.810 234 E CB 0.204 29.934 29.700 0.051 0.000 0.742 234 E HN 0.217 nan 8.360 nan 0.000 0.466 235 V N -3.773 116.177 119.914 0.059 0.000 3.542 235 V HA 0.507 4.628 4.120 0.000 0.000 0.296 235 V C 0.959 177.086 176.094 0.056 0.000 1.364 235 V CA 0.474 62.816 62.300 0.070 0.000 1.118 235 V CB 0.453 32.329 31.823 0.089 0.000 0.972 235 V HN 0.301 nan 8.190 nan 0.000 0.430 236 G N -0.528 108.295 108.800 0.038 0.000 2.672 236 G HA2 0.108 4.068 3.960 0.000 0.000 0.197 236 G HA3 0.108 4.068 3.960 0.000 0.000 0.197 236 G C 0.419 175.325 174.900 0.009 0.000 0.995 236 G CA -0.018 45.098 45.100 0.026 0.000 0.754 236 G HN 1.338 nan 8.290 nan 0.000 0.505 237 A N 1.103 123.924 122.820 0.002 0.000 2.477 237 A HA 0.574 4.894 4.320 0.000 0.000 0.246 237 A C 1.597 179.166 177.584 -0.024 0.000 1.078 237 A CA 1.580 53.604 52.037 -0.021 0.000 0.770 237 A CB 0.299 19.275 19.000 -0.041 0.000 1.011 237 A HN 1.233 nan 8.150 nan 0.000 0.494 238 T N -0.217 114.319 114.554 -0.029 0.000 3.051 238 T HA 0.264 4.614 4.350 0.000 0.000 0.255 238 T C 0.393 175.066 174.700 -0.045 0.000 1.085 238 T CA 0.809 62.895 62.100 -0.024 0.000 1.109 238 T CB -0.043 68.818 68.868 -0.011 0.000 0.921 238 T HN 0.724 nan 8.240 nan 0.000 0.488 239 E N -0.871 119.281 120.200 -0.080 0.000 2.392 239 E HA 0.588 4.938 4.350 0.000 0.000 0.279 239 E C -1.739 174.725 176.600 -0.226 0.000 0.964 239 E CA -0.985 55.344 56.400 -0.120 0.000 0.777 239 E CB 2.354 31.997 29.700 -0.095 0.000 1.249 239 E HN 0.155 nan 8.360 nan 0.000 0.449 240 C N 1.492 120.571 119.300 -0.368 0.000 2.626 240 C HA 0.745 5.205 4.460 0.000 0.000 0.310 240 C C -0.690 173.905 174.990 -0.658 0.000 1.191 240 C CA -0.707 57.877 59.018 -0.723 0.000 1.517 240 C CB 1.114 27.917 27.740 -1.562 0.000 2.102 240 C HN 0.542 nan 8.230 nan 0.000 0.479 241 V N 1.065 120.685 119.914 -0.490 0.000 2.789 241 V HA 0.698 4.818 4.120 0.000 0.000 0.311 241 V C -0.881 175.317 176.094 0.174 0.000 1.073 241 V CA -0.431 61.820 62.300 -0.081 0.000 0.921 241 V CB 1.922 33.748 31.823 0.006 0.000 1.009 241 V HN 0.821 nan 8.190 nan 0.000 0.426 242 N N 4.173 123.120 118.700 0.412 0.000 2.444 242 N HA 0.543 5.283 4.740 0.000 0.000 0.262 242 N C -1.955 173.769 175.510 0.356 0.000 0.974 242 N CA -2.323 50.972 53.050 0.408 0.000 0.933 242 N CB 2.174 40.869 38.487 0.345 0.000 1.137 242 N HN 0.381 nan 8.380 nan 0.000 0.498 243 P HA -0.138 nan 4.420 nan 0.000 0.216 243 P C 0.693 178.151 177.300 0.263 0.000 1.150 243 P CA 1.439 64.696 63.100 0.261 0.000 0.843 243 P CB 0.348 32.156 31.700 0.180 0.000 0.787 244 Q N -0.991 118.918 119.800 0.182 0.000 2.364 244 Q HA -0.134 4.206 4.340 0.000 0.000 0.207 244 Q C 1.113 177.161 176.000 0.080 0.000 0.970 244 Q CA 0.874 56.747 55.803 0.116 0.000 0.888 244 Q CB -0.425 28.358 28.738 0.074 0.000 0.951 244 Q HN 0.322 nan 8.270 nan 0.000 0.469 245 D N -0.774 119.663 120.400 0.063 0.000 2.347 245 D HA -0.034 4.606 4.640 0.000 0.000 0.215 245 D C -0.357 175.781 176.300 -0.270 0.000 0.976 245 D CA 0.761 54.675 54.000 -0.144 0.000 0.884 245 D CB 0.189 40.803 40.800 -0.309 0.000 0.915 245 D HN 0.171 nan 8.370 nan 0.000 0.526 246 Y N -0.036 120.287 120.300 0.039 0.000 2.457 246 Y HA 0.320 4.870 4.550 0.000 0.000 0.333 246 Y C 1.529 177.446 175.900 0.028 0.000 1.119 246 Y CA -0.739 57.380 58.100 0.031 0.000 1.143 246 Y CB 1.486 39.965 38.460 0.031 0.000 1.230 246 Y HN -0.405 nan 8.280 nan 0.000 0.469 247 K N 0.938 121.447 120.400 0.182 0.000 2.367 247 K HA 0.081 4.401 4.320 0.000 0.000 0.194 247 K C -0.213 176.448 176.600 0.103 0.000 1.027 247 K CA 0.182 56.535 56.287 0.109 0.000 1.075 247 K CB 0.317 32.859 32.500 0.069 0.000 0.845 247 K HN 0.547 nan 8.250 nan 0.000 0.529 248 K N 1.089 121.566 120.400 0.128 0.000 2.281 248 K HA 0.426 4.747 4.320 0.000 0.000 0.242 248 K C -3.012 173.616 176.600 0.047 0.000 0.971 248 K CA -2.315 54.013 56.287 0.068 0.000 0.834 248 K CB 1.007 33.534 32.500 0.045 0.000 1.181 248 K HN -0.348 nan 8.250 nan 0.000 0.435 249 P HA -0.020 nan 4.420 nan 0.000 0.265 249 P C 0.329 177.610 177.300 -0.031 0.000 1.193 249 P CA -0.271 62.834 63.100 0.010 0.000 0.765 249 P CB 0.334 32.036 31.700 0.003 0.000 0.823 250 I N 2.929 123.490 120.570 -0.015 0.000 2.614 250 I HA -0.242 3.929 4.170 0.000 0.000 0.258 250 I C 2.171 178.270 176.117 -0.031 0.000 1.189 250 I CA 1.363 62.619 61.300 -0.073 0.000 1.462 250 I CB -0.622 37.385 38.000 0.012 0.000 1.092 250 I HN 0.428 nan 8.210 nan 0.000 0.442 251 Q N -0.260 119.551 119.800 0.018 0.000 2.170 251 Q HA -0.243 4.097 4.340 0.000 0.000 0.203 251 Q C 1.776 177.753 176.000 -0.038 0.000 0.976 251 Q CA 1.761 57.570 55.803 0.011 0.000 0.858 251 Q CB -0.667 28.061 28.738 -0.017 0.000 0.907 251 Q HN 0.571 nan 8.270 nan 0.000 0.433 252 E N 0.838 121.005 120.200 -0.055 0.000 2.047 252 E HA -0.132 4.218 4.350 0.000 0.000 0.191 252 E C 2.218 178.763 176.600 -0.091 0.000 0.987 252 E CA 1.411 57.772 56.400 -0.065 0.000 0.799 252 E CB 0.004 29.673 29.700 -0.052 0.000 0.752 252 E HN 0.186 nan 8.360 nan 0.000 0.449 253 V N 1.558 121.377 119.914 -0.157 0.000 2.282 253 V HA -0.284 3.836 4.120 0.000 0.000 0.249 253 V C 2.325 178.324 176.094 -0.159 0.000 1.057 253 V CA 1.647 63.807 62.300 -0.233 0.000 1.032 253 V CB -0.453 31.036 31.823 -0.557 0.000 0.645 253 V HN 0.250 nan 8.190 nan 0.000 0.447 254 L N -0.690 120.456 121.223 -0.127 0.000 2.109 254 L HA -0.131 4.209 4.340 0.000 0.000 0.207 254 L C 2.631 179.467 176.870 -0.055 0.000 1.086 254 L CA 1.778 56.569 54.840 -0.081 0.000 0.760 254 L CB -0.891 41.148 42.059 -0.033 0.000 0.910 254 L HN 0.322 nan 8.230 nan 0.000 0.437 255 T N -0.534 113.987 114.554 -0.054 0.000 2.720 255 T HA -0.199 4.151 4.350 0.000 0.000 0.268 255 T C 1.707 176.378 174.700 -0.049 0.000 1.037 255 T CA 1.516 63.583 62.100 -0.055 0.000 1.144 255 T CB -0.173 68.657 68.868 -0.063 0.000 0.864 255 T HN 0.423 nan 8.240 nan 0.000 0.444 256 E N 0.709 120.879 120.200 -0.049 0.000 2.072 256 E HA -0.028 4.322 4.350 0.000 0.000 0.191 256 E C 2.224 178.807 176.600 -0.029 0.000 0.985 256 E CA 0.935 57.313 56.400 -0.036 0.000 0.801 256 E CB -0.244 29.437 29.700 -0.031 0.000 0.750 256 E HN 0.454 nan 8.360 nan 0.000 0.452 257 M N 0.783 120.361 119.600 -0.036 0.000 2.213 257 M HA -0.123 4.357 4.480 0.000 0.000 0.263 257 M C 2.088 178.378 176.300 -0.018 0.000 1.062 257 M CA 1.452 56.736 55.300 -0.027 0.000 1.105 257 M CB -0.035 32.540 32.600 -0.041 0.000 1.385 257 M HN 0.057 nan 8.290 nan 0.000 0.417 258 S N -0.901 114.787 115.700 -0.020 0.000 2.577 258 S HA 0.121 4.591 4.470 0.000 0.000 0.219 258 S C 0.296 174.891 174.600 -0.008 0.000 0.962 258 S CA -0.417 57.777 58.200 -0.009 0.000 0.921 258 S CB -0.283 62.911 63.200 -0.011 0.000 0.789 258 S HN 0.522 nan 8.310 nan 0.000 0.497 259 N N 1.446 120.138 118.700 -0.014 0.000 2.756 259 N HA -0.158 4.583 4.740 0.000 0.000 0.248 259 N C 0.680 176.178 175.510 -0.020 0.000 1.062 259 N CA 0.925 53.968 53.050 -0.011 0.000 0.696 259 N CB -1.802 36.686 38.487 0.001 0.000 0.946 259 N HN 1.130 nan 8.380 nan 0.000 0.548 260 G N -1.876 106.901 108.800 -0.038 0.000 2.143 260 G HA2 0.343 4.303 3.960 0.000 0.000 0.175 260 G HA3 0.343 4.303 3.960 0.000 0.000 0.175 260 G C 0.320 175.162 174.900 -0.097 0.000 1.004 260 G CA 0.386 45.449 45.100 -0.062 0.000 0.671 260 G HN 1.560 nan 8.290 nan 0.000 0.512 261 G N -2.061 106.689 108.800 -0.083 0.000 2.535 261 G HA2 0.533 4.493 3.960 0.000 0.000 0.662 261 G HA3 0.533 4.493 3.960 0.000 0.000 0.662 261 G C -0.130 174.718 174.900 -0.086 0.000 1.417 261 G CA 0.127 45.159 45.100 -0.113 0.000 0.866 261 G HN 1.889 nan 8.290 nan 0.000 0.647 262 V N -0.638 119.235 119.914 -0.068 0.000 3.036 262 V HA 0.650 4.770 4.120 0.000 0.000 0.308 262 V C 1.042 177.091 176.094 -0.076 0.000 1.070 262 V CA 0.325 62.612 62.300 -0.022 0.000 1.056 262 V CB 1.659 33.501 31.823 0.031 0.000 1.084 262 V HN 0.691 nan 8.190 nan 0.000 0.471 263 D N 0.479 120.848 120.400 -0.050 0.000 2.103 263 D HA 0.071 4.711 4.640 0.000 0.000 0.199 263 D C -0.031 175.846 176.300 -0.705 0.000 0.978 263 D CA 1.941 55.761 54.000 -0.301 0.000 0.829 263 D CB 0.102 40.771 40.800 -0.218 0.000 0.981 263 D HN 0.545 nan 8.370 nan 0.000 0.464 264 F N -0.033 119.926 119.950 0.015 0.000 2.556 264 F HA 0.271 4.798 4.527 0.000 0.000 0.314 264 F C 0.076 175.798 175.800 -0.131 0.000 1.106 264 F CA -0.957 56.983 58.000 -0.099 0.000 0.911 264 F CB 2.165 41.148 39.000 -0.029 0.000 1.190 264 F HN -0.312 nan 8.300 nan 0.000 0.448 265 S N 1.770 117.371 115.700 -0.165 0.000 2.548 265 S HA 0.859 5.329 4.470 0.000 0.000 0.286 265 S C -1.431 172.993 174.600 -0.294 0.000 1.098 265 S CA -0.697 57.492 58.200 -0.019 0.000 0.930 265 S CB 1.587 64.842 63.200 0.092 0.000 1.070 265 S HN 0.334 nan 8.310 nan 0.000 0.480 266 F N 0.827 120.922 119.950 0.242 0.000 2.529 266 F HA 0.529 5.056 4.527 0.000 0.000 0.320 266 F C 0.307 176.238 175.800 0.219 0.000 1.118 266 F CA -0.633 57.479 58.000 0.187 0.000 0.915 266 F CB 1.921 41.005 39.000 0.140 0.000 1.161 266 F HN 0.601 nan 8.300 nan 0.000 0.445 267 E N 2.819 123.181 120.200 0.271 0.000 2.081 267 E HA 0.419 4.769 4.350 0.000 0.000 0.276 267 E C -0.937 175.790 176.600 0.211 0.000 0.950 267 E CA -0.160 56.355 56.400 0.192 0.000 0.776 267 E CB 1.582 31.322 29.700 0.068 0.000 1.094 267 E HN 0.506 nan 8.360 nan 0.000 0.402 268 V N 6.614 126.671 119.914 0.239 0.000 2.727 268 V HA 0.232 4.352 4.120 0.000 0.000 0.336 268 V C 0.762 176.961 176.094 0.175 0.000 1.228 268 V CA -0.061 62.352 62.300 0.187 0.000 1.270 268 V CB -0.357 31.568 31.823 0.170 0.000 1.486 268 V HN 0.610 nan 8.190 nan 0.000 0.638 269 I N 0.471 121.144 120.570 0.172 0.000 3.650 269 I HA 0.576 4.746 4.170 0.000 0.000 0.261 269 I C 1.591 177.807 176.117 0.165 0.000 1.154 269 I CA 0.773 62.172 61.300 0.165 0.000 1.418 269 I CB 0.586 38.687 38.000 0.168 0.000 1.539 269 I HN 0.448 nan 8.210 nan 0.000 0.449 270 G N 2.377 111.252 108.800 0.125 0.000 2.245 270 G HA2 -0.109 3.851 3.960 0.000 0.000 0.130 270 G HA3 -0.109 3.851 3.960 0.000 0.000 0.130 270 G C -0.244 174.682 174.900 0.044 0.000 1.040 270 G CA -0.689 44.463 45.100 0.087 0.000 0.713 270 G HN 0.212 nan 8.290 nan 0.000 0.488 271 R N -0.511 120.019 120.500 0.049 0.000 2.670 271 R HA 0.642 4.983 4.340 0.000 0.000 0.289 271 R C 1.517 177.830 176.300 0.022 0.000 0.965 271 R CA -0.997 55.123 56.100 0.033 0.000 0.899 271 R CB 1.435 31.765 30.300 0.049 0.000 1.173 271 R HN 0.074 nan 8.270 nan 0.000 0.456 272 L N 1.386 122.618 121.223 0.015 0.000 2.012 272 L HA -0.255 4.085 4.340 0.000 0.000 0.210 272 L C 1.881 178.767 176.870 0.026 0.000 1.073 272 L CA 1.629 56.483 54.840 0.022 0.000 0.748 272 L CB -0.451 41.617 42.059 0.016 0.000 0.891 272 L HN 0.768 nan 8.230 nan 0.000 0.431 273 D N -0.761 119.650 120.400 0.017 0.000 2.178 273 D HA -0.171 4.469 4.640 0.000 0.000 0.202 273 D C 1.875 178.162 176.300 -0.022 0.000 0.974 273 D CA 1.808 55.812 54.000 0.006 0.000 0.841 273 D CB -0.741 40.069 40.800 0.015 0.000 0.953 273 D HN 0.384 nan 8.370 nan 0.000 0.478 274 T N -1.956 112.582 114.554 -0.026 0.000 3.023 274 T HA 0.049 4.399 4.350 0.000 0.000 0.266 274 T C 2.188 176.765 174.700 -0.205 0.000 1.093 274 T CA 0.490 62.519 62.100 -0.118 0.000 1.129 274 T CB -0.362 68.491 68.868 -0.025 0.000 0.899 274 T HN 0.064 nan 8.240 nan 0.000 0.491 275 M N 0.859 120.428 119.600 -0.053 0.000 2.132 275 M HA -0.015 4.466 4.480 0.000 0.000 0.263 275 M C 2.383 178.714 176.300 0.051 0.000 1.065 275 M CA 1.187 56.521 55.300 0.057 0.000 1.122 275 M CB -0.427 32.268 32.600 0.158 0.000 1.365 275 M HN 0.140 nan 8.290 nan 0.000 0.411 276 V N -0.443 119.471 119.914 -0.001 0.000 2.453 276 V HA -0.192 3.929 4.120 0.000 0.000 0.247 276 V C 2.269 178.238 176.094 -0.208 0.000 1.048 276 V CA 1.964 64.204 62.300 -0.100 0.000 1.049 276 V CB -0.862 30.931 31.823 -0.049 0.000 0.672 276 V HN 0.473 nan 8.190 nan 0.000 0.457 277 T N 0.583 115.016 114.554 -0.203 0.000 2.720 277 T HA -0.179 4.171 4.350 0.000 0.000 0.268 277 T C 2.058 176.546 174.700 -0.354 0.000 1.037 277 T CA 1.729 63.691 62.100 -0.230 0.000 1.144 277 T CB -0.377 68.380 68.868 -0.185 0.000 0.864 277 T HN 0.564 nan 8.240 nan 0.000 0.444 278 A N 1.155 123.617 122.820 -0.597 0.000 1.898 278 A HA 0.059 4.379 4.320 0.000 0.000 0.216 278 A C 2.292 179.694 177.584 -0.303 0.000 1.181 278 A CA 0.972 52.646 52.037 -0.605 0.000 0.620 278 A CB -0.807 17.820 19.000 -0.621 0.000 0.819 278 A HN 0.470 nan 8.150 nan 0.000 0.442 279 L N -0.171 120.829 121.223 -0.371 0.000 1.994 279 L HA -0.175 4.165 4.340 0.000 0.000 0.208 279 L C 2.594 179.226 176.870 -0.396 0.000 1.071 279 L CA 2.196 56.709 54.840 -0.544 0.000 0.745 279 L CB -0.487 40.956 42.059 -1.028 0.000 0.892 279 L HN 0.395 nan 8.230 nan 0.000 0.431 280 S N -0.351 115.151 115.700 -0.330 0.000 2.383 280 S HA -0.237 4.233 4.470 0.000 0.000 0.229 280 S C 1.940 176.436 174.600 -0.174 0.000 1.030 280 S CA 1.459 59.518 58.200 -0.235 0.000 1.002 280 S CB -0.740 62.351 63.200 -0.180 0.000 0.829 280 S HN 0.821 nan 8.310 nan 0.000 0.467 281 C N 1.880 121.107 119.300 -0.121 0.000 2.539 281 C HA 0.324 4.784 4.460 0.000 0.000 0.271 281 C C 1.501 176.441 174.990 -0.083 0.000 1.412 281 C CA -1.376 57.609 59.018 -0.055 0.000 1.729 281 C CB -2.496 25.286 27.740 0.070 0.000 1.739 281 C HN 0.671 nan 8.230 nan 0.000 0.570 282 C N 0.803 120.018 119.300 -0.142 0.000 2.466 282 C HA 0.440 4.900 4.460 0.000 0.000 0.379 282 C C 0.580 175.425 174.990 -0.241 0.000 1.251 282 C CA -0.652 58.259 59.018 -0.178 0.000 2.263 282 C CB 0.155 27.773 27.740 -0.203 0.000 2.511 282 C HN 0.666 nan 8.230 nan 0.000 0.573 283 Q N 1.976 121.592 119.800 -0.306 0.000 2.304 283 Q HA -0.025 4.315 4.340 0.000 0.000 0.301 283 Q C 1.425 177.158 176.000 -0.445 0.000 1.063 283 Q CA 1.065 56.605 55.803 -0.437 0.000 0.947 283 Q CB 0.669 28.974 28.738 -0.722 0.000 1.201 283 Q HN 1.031 nan 8.270 nan 0.000 0.389 284 E N 2.998 122.990 120.200 -0.346 0.000 2.265 284 E HA -0.156 4.194 4.350 0.000 0.000 0.196 284 E C 0.904 177.354 176.600 -0.250 0.000 0.996 284 E CA 1.227 57.469 56.400 -0.262 0.000 0.832 284 E CB 0.035 29.620 29.700 -0.191 0.000 0.756 284 E HN 0.565 nan 8.360 nan 0.000 0.491 285 A N 0.532 123.156 122.820 -0.327 0.000 2.014 285 A HA 0.079 4.400 4.320 0.000 0.000 0.210 285 A C 1.026 178.543 177.584 -0.111 0.000 1.188 285 A CA 0.513 52.439 52.037 -0.186 0.000 0.731 285 A CB -0.113 18.820 19.000 -0.111 0.000 0.858 285 A HN 0.518 nan 8.150 nan 0.000 0.464 286 Y N -2.800 117.434 120.300 -0.111 0.000 2.825 286 Y HA 0.552 5.102 4.550 0.000 0.000 0.259 286 Y C 0.583 176.365 175.900 -0.197 0.000 1.113 286 Y CA -1.291 56.732 58.100 -0.128 0.000 1.241 286 Y CB -0.836 37.556 38.460 -0.113 0.000 1.331 286 Y HN 0.094 nan 8.280 nan 0.000 0.570 287 G N 1.035 109.670 108.800 -0.276 0.000 2.569 287 G HA2 0.484 4.444 3.960 0.000 0.000 0.249 287 G HA3 0.484 4.444 3.960 0.000 0.000 0.249 287 G C -1.056 173.711 174.900 -0.221 0.000 1.216 287 G CA -0.275 44.659 45.100 -0.276 0.000 0.845 287 G HN 0.118 nan 8.290 nan 0.000 0.568 288 V N 0.034 119.783 119.914 -0.274 0.000 2.709 288 V HA 0.631 4.751 4.120 0.000 0.000 0.308 288 V C -0.095 175.916 176.094 -0.139 0.000 1.062 288 V CA -0.726 61.489 62.300 -0.141 0.000 0.901 288 V CB 1.896 33.694 31.823 -0.042 0.000 1.003 288 V HN 0.828 nan 8.190 nan 0.000 0.425 289 S N 3.218 118.875 115.700 -0.072 0.000 2.521 289 S HA 0.818 5.288 4.470 0.000 0.000 0.295 289 S C -1.136 173.502 174.600 0.064 0.000 1.098 289 S CA -0.438 57.721 58.200 -0.069 0.000 0.999 289 S CB 1.709 64.852 63.200 -0.094 0.000 1.034 289 S HN 0.488 nan 8.310 nan 0.000 0.483 290 V N 5.944 125.805 119.914 -0.090 0.000 2.448 290 V HA 0.496 4.616 4.120 0.000 0.000 0.295 290 V C -0.232 175.912 176.094 0.084 0.000 1.025 290 V CA -0.706 61.595 62.300 0.002 0.000 0.859 290 V CB 1.549 33.353 31.823 -0.031 0.000 0.988 290 V HN 0.838 nan 8.190 nan 0.000 0.431 291 I N 4.697 125.290 120.570 0.039 0.000 2.371 291 I HA 0.226 4.396 4.170 0.000 0.000 0.290 291 I C 0.676 176.817 176.117 0.040 0.000 1.028 291 I CA 0.162 61.475 61.300 0.023 0.000 1.345 291 I CB 1.426 39.364 38.000 -0.103 0.000 1.407 291 I HN 0.419 nan 8.210 nan 0.000 0.501 292 V N 4.949 124.918 119.914 0.092 0.000 3.250 292 V HA 0.172 4.292 4.120 0.000 0.000 0.240 292 V C 1.222 177.372 176.094 0.093 0.000 1.275 292 V CA 0.183 62.542 62.300 0.098 0.000 1.206 292 V CB 0.290 32.196 31.823 0.139 0.000 0.976 292 V HN 0.852 nan 8.190 nan 0.000 0.467 293 G N 0.865 109.727 108.800 0.103 0.000 2.491 293 G HA2 0.356 4.317 3.960 0.000 0.000 0.238 293 G HA3 0.356 4.317 3.960 0.000 0.000 0.238 293 G C -0.451 174.495 174.900 0.077 0.000 1.277 293 G CA 0.073 45.240 45.100 0.112 0.000 0.851 293 G HN 0.111 nan 8.290 nan 0.000 0.573 294 V N 5.397 125.379 119.914 0.113 0.000 2.385 294 V HA 0.271 4.392 4.120 0.000 0.000 0.269 294 V C -1.482 174.573 176.094 -0.065 0.000 1.043 294 V CA -1.161 61.164 62.300 0.042 0.000 0.906 294 V CB 1.284 33.177 31.823 0.117 0.000 0.995 294 V HN 0.690 nan 8.190 nan 0.000 0.467 295 P HA 0.392 nan 4.420 nan 0.000 0.278 295 P C -2.848 174.374 177.300 -0.131 0.000 1.258 295 P CA -2.394 60.651 63.100 -0.092 0.000 0.811 295 P CB 0.179 31.845 31.700 -0.057 0.000 1.063 296 P HA 0.038 nan 4.420 nan 0.000 0.264 296 P C -0.245 177.014 177.300 -0.068 0.000 1.193 296 P CA 0.389 63.428 63.100 -0.102 0.000 0.763 296 P CB -0.242 31.419 31.700 -0.066 0.000 0.810 297 D N 2.582 122.947 120.400 -0.058 0.000 2.658 297 D HA -0.046 4.594 4.640 0.000 0.000 0.230 297 D C 0.172 176.456 176.300 -0.027 0.000 1.118 297 D CA 1.306 55.286 54.000 -0.035 0.000 0.848 297 D CB -0.044 40.743 40.800 -0.021 0.000 1.160 297 D HN 0.320 nan 8.370 nan 0.000 0.497 298 S N 0.485 116.171 115.700 -0.024 0.000 3.261 298 S HA -0.257 4.214 4.470 0.000 0.000 0.287 298 S C -0.119 174.469 174.600 -0.020 0.000 1.281 298 S CA 0.661 58.850 58.200 -0.019 0.000 1.053 298 S CB -1.349 61.844 63.200 -0.012 0.000 1.251 298 S HN 0.743 nan 8.310 nan 0.000 0.659 299 Q N 0.881 120.666 119.800 -0.025 0.000 2.241 299 Q HA 0.484 4.824 4.340 0.000 0.000 0.254 299 Q C -0.305 175.682 176.000 -0.021 0.000 0.917 299 Q CA -0.623 55.168 55.803 -0.020 0.000 0.919 299 Q CB 0.715 29.441 28.738 -0.020 0.000 1.237 299 Q HN 0.220 nan 8.270 nan 0.000 0.434 300 N N 1.312 120.004 118.700 -0.014 0.000 2.492 300 N HA 0.381 5.121 4.740 0.000 0.000 0.289 300 N C -0.879 174.632 175.510 0.000 0.000 1.133 300 N CA -0.527 52.516 53.050 -0.012 0.000 0.961 300 N CB 0.872 39.354 38.487 -0.007 0.000 1.186 300 N HN 0.360 nan 8.380 nan 0.000 0.493 301 L N -1.498 119.731 121.223 0.010 0.000 2.400 301 L HA 0.757 5.097 4.340 0.000 0.000 0.264 301 L C 0.401 177.298 176.870 0.046 0.000 1.061 301 L CA -0.579 54.283 54.840 0.037 0.000 0.799 301 L CB 0.893 42.998 42.059 0.076 0.000 1.240 301 L HN 0.316 nan 8.230 nan 0.000 0.461 302 S N 1.281 117.010 115.700 0.047 0.000 2.519 302 S HA 0.904 5.374 4.470 0.000 0.000 0.309 302 S C -0.673 173.952 174.600 0.041 0.000 1.100 302 S CA -0.628 57.595 58.200 0.038 0.000 1.059 302 S CB 0.657 63.868 63.200 0.019 0.000 1.008 302 S HN 0.831 nan 8.310 nan 0.000 0.478 303 M N 3.112 122.737 119.600 0.042 0.000 2.534 303 M HA 0.575 5.055 4.480 0.000 0.000 0.280 303 M C -1.233 175.063 176.300 -0.006 0.000 1.217 303 M CA -0.769 54.538 55.300 0.011 0.000 0.893 303 M CB 1.141 33.753 32.600 0.020 0.000 1.730 303 M HN 0.376 nan 8.290 nan 0.000 0.483 304 N N 2.552 121.226 118.700 -0.044 0.000 2.408 304 N HA 0.418 5.158 4.740 0.000 0.000 0.257 304 N C -1.989 173.489 175.510 -0.054 0.000 1.064 304 N CA -1.814 51.210 53.050 -0.044 0.000 0.952 304 N CB 1.321 39.774 38.487 -0.057 0.000 1.093 304 N HN 0.595 nan 8.380 nan 0.000 0.490 305 P HA -0.116 nan 4.420 nan 0.000 0.228 305 P C 1.291 178.566 177.300 -0.042 0.000 1.151 305 P CA 0.518 63.606 63.100 -0.021 0.000 0.770 305 P CB 0.277 31.980 31.700 0.004 0.000 0.786 306 M N -0.245 119.324 119.600 -0.052 0.000 2.346 306 M HA -0.076 4.404 4.480 0.000 0.000 0.263 306 M C 1.826 178.072 176.300 -0.089 0.000 1.064 306 M CA 1.466 56.730 55.300 -0.061 0.000 1.083 306 M CB -1.214 31.351 32.600 -0.057 0.000 1.399 306 M HN -0.176 nan 8.290 nan 0.000 0.435 307 L N -1.292 119.858 121.223 -0.122 0.000 2.201 307 L HA -0.182 4.158 4.340 0.000 0.000 0.212 307 L C 1.971 178.740 176.870 -0.167 0.000 1.105 307 L CA 0.847 55.583 54.840 -0.173 0.000 0.775 307 L CB -0.557 41.346 42.059 -0.259 0.000 0.913 307 L HN 0.357 nan 8.230 nan 0.000 0.440 308 L N -1.570 119.581 121.223 -0.121 0.000 2.253 308 L HA -0.092 4.248 4.340 0.000 0.000 0.205 308 L C 2.344 179.181 176.870 -0.056 0.000 1.078 308 L CA 0.168 54.960 54.840 -0.080 0.000 0.805 308 L CB -0.295 41.752 42.059 -0.019 0.000 0.963 308 L HN 0.142 nan 8.230 nan 0.000 0.459 309 L N 0.432 121.627 121.223 -0.047 0.000 2.127 309 L HA -0.224 4.116 4.340 0.000 0.000 0.211 309 L C 2.752 179.595 176.870 -0.044 0.000 1.089 309 L CA 2.016 56.834 54.840 -0.036 0.000 0.757 309 L CB -0.419 41.621 42.059 -0.031 0.000 0.899 309 L HN 0.366 nan 8.230 nan 0.000 0.434 310 S N -1.629 114.033 115.700 -0.063 0.000 2.442 310 S HA 0.084 4.554 4.470 0.000 0.000 0.236 310 S C 1.602 176.162 174.600 -0.067 0.000 1.007 310 S CA 0.856 59.015 58.200 -0.068 0.000 0.965 310 S CB -0.190 62.956 63.200 -0.090 0.000 0.773 310 S HN 0.675 nan 8.310 nan 0.000 0.504 311 G N 0.352 109.111 108.800 -0.068 0.000 2.977 311 G HA2 -0.074 3.886 3.960 0.000 0.000 0.211 311 G HA3 -0.074 3.886 3.960 0.000 0.000 0.211 311 G C 0.157 175.017 174.900 -0.066 0.000 0.994 311 G CA -0.551 44.517 45.100 -0.052 0.000 0.795 311 G HN 0.436 nan 8.290 nan 0.000 0.518 312 R N 0.654 121.089 120.500 -0.108 0.000 2.861 312 R HA 0.464 4.804 4.340 0.000 0.000 0.268 312 R C -0.385 175.879 176.300 -0.061 0.000 1.027 312 R CA 1.003 57.029 56.100 -0.123 0.000 1.163 312 R CB 0.195 30.380 30.300 -0.192 0.000 1.060 312 R HN 0.147 nan 8.270 nan 0.000 0.483 313 T N 0.940 115.469 114.554 -0.042 0.000 2.824 313 T HA 0.277 4.627 4.350 0.000 0.000 0.282 313 T C -1.461 173.303 174.700 0.108 0.000 0.993 313 T CA -0.518 61.603 62.100 0.035 0.000 0.967 313 T CB 1.022 69.908 68.868 0.030 0.000 0.960 313 T HN 0.386 nan 8.240 nan 0.000 0.441 314 W N 5.225 126.485 121.300 -0.067 0.000 2.739 314 W HA 0.634 5.295 4.660 0.000 0.000 0.331 314 W C -0.793 175.688 176.519 -0.063 0.000 1.049 314 W CA -1.543 55.757 57.345 -0.076 0.000 1.234 314 W CB 1.124 30.540 29.460 -0.073 0.000 1.404 314 W HN 0.702 nan 8.180 nan 0.000 0.477 315 K N 3.476 123.937 120.400 0.102 0.000 2.522 315 K HA 0.931 5.251 4.320 0.000 0.000 0.275 315 K C -0.605 175.914 176.600 -0.134 0.000 1.006 315 K CA -1.058 55.191 56.287 -0.063 0.000 0.890 315 K CB 1.860 34.351 32.500 -0.016 0.000 1.475 315 K HN 0.537 nan 8.250 nan 0.000 0.441 316 G N -0.646 108.061 108.800 -0.154 0.000 2.766 316 G HA2 0.809 4.769 3.960 0.000 0.000 0.288 316 G HA3 0.809 4.769 3.960 0.000 0.000 0.288 316 G C -1.748 173.087 174.900 -0.109 0.000 1.408 316 G CA -0.614 44.407 45.100 -0.133 0.000 0.852 316 G HN 0.794 nan 8.290 nan 0.000 0.487 317 A N -0.669 122.100 122.820 -0.084 0.000 2.612 317 A HA 0.688 5.009 4.320 0.000 0.000 0.293 317 A C -1.573 175.986 177.584 -0.041 0.000 1.075 317 A CA -0.518 51.472 52.037 -0.078 0.000 0.680 317 A CB 1.364 20.334 19.000 -0.051 0.000 1.279 317 A HN 0.633 nan 8.150 nan 0.000 0.411 318 I N 1.155 121.710 120.570 -0.025 0.000 2.412 318 I HA 0.434 4.604 4.170 0.000 0.000 0.296 318 I C 0.409 176.695 176.117 0.281 0.000 0.987 318 I CA -0.112 61.265 61.300 0.129 0.000 1.180 318 I CB 0.887 38.938 38.000 0.085 0.000 1.340 318 I HN 0.936 nan 8.210 nan 0.000 0.455 319 F N 5.733 125.799 119.950 0.193 0.000 3.091 319 F HA -0.246 4.281 4.527 0.000 0.000 0.288 319 F C 1.234 177.119 175.800 0.142 0.000 0.907 319 F CA 0.980 59.092 58.000 0.187 0.000 1.028 319 F CB -1.193 37.809 39.000 0.004 0.000 1.022 319 F HN 0.889 nan 8.300 nan 0.000 0.665 320 G N -0.044 108.730 108.800 -0.044 0.000 2.187 320 G HA2 0.071 4.031 3.960 0.000 0.000 0.261 320 G HA3 0.071 4.031 3.960 0.000 0.000 0.261 320 G C 2.194 176.843 174.900 -0.418 0.000 1.000 320 G CA 1.177 46.118 45.100 -0.264 0.000 0.718 320 G HN 2.348 nan 8.290 nan 0.000 0.519 321 G N -2.007 106.682 108.800 -0.185 0.000 2.155 321 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 321 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 321 G C 0.306 175.129 174.900 -0.128 0.000 0.983 321 G CA 0.539 45.549 45.100 -0.150 0.000 0.676 321 G HN 1.155 nan 8.290 nan 0.000 0.528 322 F N 1.391 121.347 119.950 0.010 0.000 2.427 322 F HA 0.416 4.943 4.527 0.000 0.000 0.352 322 F C 1.317 177.221 175.800 0.173 0.000 1.100 322 F CA -0.604 57.428 58.000 0.053 0.000 1.191 322 F CB 0.840 39.788 39.000 -0.087 0.000 1.128 322 F HN -0.053 nan 8.300 nan 0.000 0.533 323 K N 2.200 122.798 120.400 0.329 0.000 2.412 323 K HA 0.075 4.395 4.320 0.000 0.000 0.284 323 K C 1.105 177.846 176.600 0.235 0.000 1.046 323 K CA 0.205 56.625 56.287 0.221 0.000 0.999 323 K CB 0.630 33.222 32.500 0.153 0.000 0.941 323 K HN 0.771 nan 8.250 nan 0.000 0.474 324 S N 3.284 119.083 115.700 0.165 0.000 2.357 324 S HA -0.183 4.287 4.470 0.000 0.000 0.221 324 S C 1.887 176.532 174.600 0.074 0.000 1.031 324 S CA 0.798 59.081 58.200 0.137 0.000 0.982 324 S CB -0.065 63.043 63.200 -0.153 0.000 0.853 324 S HN 0.645 nan 8.310 nan 0.000 0.458 325 K N 1.025 121.441 120.400 0.027 0.000 2.228 325 K HA -0.052 4.268 4.320 0.000 0.000 0.202 325 K C 1.204 177.824 176.600 0.034 0.000 1.051 325 K CA 1.255 57.551 56.287 0.016 0.000 0.960 325 K CB -0.110 32.388 32.500 -0.003 0.000 0.743 325 K HN 0.290 nan 8.250 nan 0.000 0.458 326 D N -0.183 120.249 120.400 0.053 0.000 2.123 326 D HA -0.078 4.563 4.640 0.000 0.000 0.200 326 D C 1.715 178.046 176.300 0.051 0.000 0.976 326 D CA 1.178 55.211 54.000 0.056 0.000 0.831 326 D CB -0.014 40.829 40.800 0.072 0.000 0.974 326 D HN 0.081 nan 8.370 nan 0.000 0.469 327 S N -0.138 115.599 115.700 0.063 0.000 2.458 327 S HA -0.000 4.470 4.470 0.000 0.000 0.223 327 S C 2.274 176.831 174.600 -0.071 0.000 1.019 327 S CA -0.035 58.152 58.200 -0.022 0.000 0.937 327 S CB 0.239 63.373 63.200 -0.109 0.000 0.788 327 S HN 0.036 nan 8.310 nan 0.000 0.511 328 V N 3.094 123.019 119.914 0.018 0.000 2.295 328 V HA -0.096 4.025 4.120 0.000 0.000 0.246 328 V C -0.854 175.255 176.094 0.025 0.000 1.049 328 V CA 1.752 64.075 62.300 0.038 0.000 1.024 328 V CB -1.492 30.384 31.823 0.089 0.000 0.648 328 V HN 0.325 nan 8.190 nan 0.000 0.447 329 P HA -0.118 nan 4.420 nan 0.000 0.217 329 P C 1.701 179.017 177.300 0.026 0.000 1.150 329 P CA 1.296 64.410 63.100 0.025 0.000 0.832 329 P CB -0.040 31.673 31.700 0.021 0.000 0.787 330 K N -0.331 120.081 120.400 0.019 0.000 2.057 330 K HA -0.028 4.292 4.320 0.000 0.000 0.206 330 K C 2.071 178.701 176.600 0.050 0.000 1.050 330 K CA 1.040 57.344 56.287 0.028 0.000 0.935 330 K CB -0.749 31.766 32.500 0.024 0.000 0.715 330 K HN 0.165 nan 8.250 nan 0.000 0.439 331 L N 0.630 121.869 121.223 0.026 0.000 2.079 331 L HA -0.207 4.133 4.340 0.000 0.000 0.210 331 L C 2.371 179.365 176.870 0.207 0.000 1.081 331 L CA 0.877 55.794 54.840 0.129 0.000 0.752 331 L CB -0.440 41.618 42.059 -0.001 0.000 0.896 331 L HN -0.045 nan 8.230 nan 0.000 0.433 332 V N -0.104 119.876 119.914 0.110 0.000 2.307 332 V HA -0.283 3.837 4.120 0.000 0.000 0.245 332 V C 2.765 178.905 176.094 0.076 0.000 1.045 332 V CA 1.738 64.099 62.300 0.102 0.000 1.024 332 V CB -0.921 30.940 31.823 0.063 0.000 0.651 332 V HN 0.485 nan 8.190 nan 0.000 0.449 333 A N 0.092 122.937 122.820 0.043 0.000 1.917 333 A HA -0.295 4.025 4.320 0.000 0.000 0.219 333 A C 1.968 179.532 177.584 -0.033 0.000 1.182 333 A CA 2.270 54.311 52.037 0.005 0.000 0.633 333 A CB -0.687 18.319 19.000 0.010 0.000 0.819 333 A HN 0.552 nan 8.150 nan 0.000 0.448 334 D N -1.401 118.996 120.400 -0.004 0.000 2.178 334 D HA -0.096 4.544 4.640 0.000 0.000 0.202 334 D C 1.540 177.640 176.300 -0.333 0.000 0.974 334 D CA 0.985 54.949 54.000 -0.059 0.000 0.841 334 D CB -0.408 40.465 40.800 0.123 0.000 0.953 334 D HN 0.482 nan 8.370 nan 0.000 0.478 335 F N 1.263 120.818 119.950 -0.658 0.000 2.134 335 F HA -0.164 4.363 4.527 0.000 0.000 0.299 335 F C 2.052 177.563 175.800 -0.481 0.000 1.097 335 F CA 1.134 58.559 58.000 -0.958 0.000 1.264 335 F CB -0.133 38.426 39.000 -0.735 0.000 1.001 335 F HN -0.179 nan 8.300 nan 0.000 0.479 336 M N 0.195 119.572 119.600 -0.372 0.000 2.296 336 M HA 0.006 4.487 4.480 0.000 0.000 0.265 336 M C 2.129 178.230 176.300 -0.332 0.000 1.064 336 M CA 1.319 56.401 55.300 -0.364 0.000 1.109 336 M CB -1.917 30.596 32.600 -0.145 0.000 1.396 336 M HN 0.291 nan 8.290 nan 0.000 0.430 337 A N -0.108 122.550 122.820 -0.269 0.000 2.302 337 A HA 0.065 4.385 4.320 0.000 0.000 0.219 337 A C 0.568 178.008 177.584 -0.240 0.000 1.243 337 A CA 0.048 51.962 52.037 -0.204 0.000 0.856 337 A CB -0.271 18.656 19.000 -0.122 0.000 0.893 337 A HN 0.384 nan 8.150 nan 0.000 0.491 338 K N -0.584 119.589 120.400 -0.378 0.000 3.071 338 K HA -0.193 4.128 4.320 0.000 0.000 0.265 338 K C 0.460 176.919 176.600 -0.235 0.000 1.060 338 K CA 1.339 57.408 56.287 -0.363 0.000 0.767 338 K CB -2.045 30.304 32.500 -0.252 0.000 1.241 338 K HN 0.759 nan 8.250 nan 0.000 0.486 339 K N -0.357 119.895 120.400 -0.247 0.000 2.305 339 K HA 0.016 4.336 4.320 0.000 0.000 0.199 339 K C 0.831 177.491 176.600 0.099 0.000 1.047 339 K CA 1.160 57.423 56.287 -0.040 0.000 0.976 339 K CB 0.015 32.545 32.500 0.050 0.000 0.765 339 K HN 0.352 nan 8.250 nan 0.000 0.474 340 F N -1.818 118.113 119.950 -0.032 0.000 2.686 340 F HA 0.686 5.213 4.527 0.000 0.000 0.311 340 F C -1.387 174.407 175.800 -0.010 0.000 1.128 340 F CA -1.849 56.138 58.000 -0.021 0.000 0.946 340 F CB 0.846 39.776 39.000 -0.117 0.000 1.336 340 F HN -0.291 nan 8.300 nan 0.000 0.457 341 A N 1.429 124.411 122.820 0.270 0.000 2.337 341 A HA 0.817 5.138 4.320 0.000 0.000 0.331 341 A C -0.478 177.234 177.584 0.213 0.000 1.137 341 A CA -0.756 51.407 52.037 0.211 0.000 0.807 341 A CB 1.293 20.375 19.000 0.137 0.000 1.250 341 A HN 0.998 nan 8.150 nan 0.000 0.468 342 L N -0.177 121.147 121.223 0.168 0.000 2.749 342 L HA 0.127 4.467 4.340 0.000 0.000 0.242 342 L C 0.870 177.765 176.870 0.041 0.000 1.103 342 L CA 0.076 54.916 54.840 0.001 0.000 0.906 342 L CB 0.054 41.956 42.059 -0.261 0.000 1.228 342 L HN 0.644 nan 8.230 nan 0.000 0.517 343 D N 1.187 121.635 120.400 0.080 0.000 2.182 343 D HA -0.123 4.517 4.640 0.000 0.000 0.201 343 D C -0.697 175.634 176.300 0.052 0.000 0.986 343 D CA 1.248 55.283 54.000 0.058 0.000 0.847 343 D CB -0.990 39.845 40.800 0.058 0.000 0.942 343 D HN 0.235 nan 8.370 nan 0.000 0.467 344 P HA -0.046 nan 4.420 nan 0.000 0.222 344 P C 1.427 178.768 177.300 0.069 0.000 1.147 344 P CA 0.729 63.870 63.100 0.068 0.000 0.790 344 P CB 0.009 31.761 31.700 0.088 0.000 0.780 345 L N -1.936 119.333 121.223 0.076 0.000 2.341 345 L HA 0.069 4.410 4.340 0.000 0.000 0.214 345 L C 1.075 177.979 176.870 0.057 0.000 1.115 345 L CA 0.258 55.144 54.840 0.076 0.000 0.820 345 L CB -0.365 41.751 42.059 0.094 0.000 0.944 345 L HN -0.107 nan 8.230 nan 0.000 0.452 346 I N 0.688 121.282 120.570 0.041 0.000 2.291 346 I HA 0.023 4.193 4.170 0.000 0.000 0.292 346 I C 1.268 177.395 176.117 0.015 0.000 1.064 346 I CA -0.043 61.275 61.300 0.030 0.000 1.269 346 I CB 1.310 39.320 38.000 0.016 0.000 1.418 346 I HN 0.102 nan 8.210 nan 0.000 0.485 347 T N 0.704 115.281 114.554 0.038 0.000 3.023 347 T HA 0.195 4.545 4.350 0.000 0.000 0.249 347 T C 0.469 175.011 174.700 -0.263 0.000 1.050 347 T CA 0.318 62.389 62.100 -0.048 0.000 1.088 347 T CB 0.043 68.958 68.868 0.079 0.000 0.946 347 T HN 0.461 nan 8.240 nan 0.000 0.480 348 H N 0.328 119.386 119.070 -0.019 0.000 2.895 348 H HA 0.703 5.259 4.556 0.000 0.000 0.373 348 H C -1.099 174.210 175.328 -0.031 0.000 1.174 348 H CA -0.948 55.084 56.048 -0.026 0.000 1.144 348 H CB 2.373 32.114 29.762 -0.036 0.000 1.793 348 H HN 0.234 nan 8.280 nan 0.000 0.551 349 V N 0.815 120.778 119.914 0.081 0.000 2.623 349 V HA 0.674 4.794 4.120 0.000 0.000 0.304 349 V C -0.962 175.142 176.094 0.016 0.000 1.054 349 V CA -0.698 61.619 62.300 0.028 0.000 0.882 349 V CB 1.460 33.287 31.823 0.007 0.000 1.002 349 V HN 0.542 nan 8.190 nan 0.000 0.424 350 L N 4.837 126.051 121.223 -0.015 0.000 2.393 350 L HA 0.689 5.029 4.340 0.000 0.000 0.260 350 L C -2.497 174.332 176.870 -0.067 0.000 1.002 350 L CA -2.034 52.782 54.840 -0.039 0.000 0.818 350 L CB 3.553 45.577 42.059 -0.059 0.000 1.369 350 L HN 0.454 nan 8.230 nan 0.000 0.412 351 P HA -0.051 nan 4.420 nan 0.000 0.269 351 P C 0.569 177.792 177.300 -0.128 0.000 1.209 351 P CA -0.117 62.933 63.100 -0.082 0.000 0.776 351 P CB 0.616 32.286 31.700 -0.051 0.000 0.876 352 F N 2.866 122.589 119.950 -0.379 0.000 2.192 352 F HA -0.215 4.312 4.527 0.000 0.000 0.301 352 F C 1.584 177.206 175.800 -0.297 0.000 1.079 352 F CA 1.878 59.583 58.000 -0.492 0.000 1.303 352 F CB -0.672 37.837 39.000 -0.817 0.000 1.024 352 F HN 0.265 nan 8.300 nan 0.000 0.494 353 E N 0.198 120.180 120.200 -0.363 0.000 2.338 353 E HA -0.110 4.241 4.350 0.000 0.000 0.197 353 E C 1.376 177.780 176.600 -0.327 0.000 1.007 353 E CA 0.871 57.028 56.400 -0.405 0.000 0.849 353 E CB -0.283 29.318 29.700 -0.166 0.000 0.774 353 E HN 0.382 nan 8.360 nan 0.000 0.506 354 K N 0.339 120.583 120.400 -0.260 0.000 2.500 354 K HA 0.189 4.509 4.320 0.000 0.000 0.206 354 K C 1.408 177.890 176.600 -0.198 0.000 1.034 354 K CA -0.152 56.026 56.287 -0.181 0.000 1.179 354 K CB 0.102 32.532 32.500 -0.116 0.000 0.884 354 K HN 0.174 nan 8.250 nan 0.000 0.493 355 I N 1.331 121.705 120.570 -0.327 0.000 2.185 355 I HA -0.409 3.761 4.170 0.000 0.000 0.246 355 I C 1.483 177.551 176.117 -0.082 0.000 1.088 355 I CA 1.614 62.725 61.300 -0.314 0.000 1.347 355 I CB 0.082 37.706 38.000 -0.628 0.000 1.041 355 I HN 0.297 nan 8.210 nan 0.000 0.415 356 N N 0.778 119.440 118.700 -0.064 0.000 2.223 356 N HA -0.211 4.530 4.740 0.000 0.000 0.185 356 N C 1.680 177.231 175.510 0.068 0.000 1.016 356 N CA 1.534 54.619 53.050 0.059 0.000 0.863 356 N CB -0.285 38.215 38.487 0.021 0.000 0.983 356 N HN 0.579 nan 8.380 nan 0.000 0.429 357 E N 0.147 120.344 120.200 -0.005 0.000 2.106 357 E HA -0.080 4.271 4.350 0.000 0.000 0.192 357 E C 2.030 178.608 176.600 -0.037 0.000 0.984 357 E CA 0.865 57.253 56.400 -0.021 0.000 0.806 357 E CB -0.184 29.489 29.700 -0.045 0.000 0.750 357 E HN 0.376 nan 8.360 nan 0.000 0.458 358 G N 0.560 109.330 108.800 -0.050 0.000 2.421 358 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 358 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 358 G C 1.220 176.044 174.900 -0.127 0.000 1.171 358 G CA 0.458 45.483 45.100 -0.125 0.000 0.775 358 G HN 0.141 nan 8.290 nan 0.000 0.543 359 F N 1.501 121.401 119.950 -0.083 0.000 2.234 359 F HA 0.038 4.565 4.527 0.000 0.000 0.299 359 F C 2.391 178.179 175.800 -0.021 0.000 1.087 359 F CA 1.244 59.236 58.000 -0.013 0.000 1.340 359 F CB 0.001 39.053 39.000 0.086 0.000 1.031 359 F HN 0.070 nan 8.300 nan 0.000 0.500 360 D N 0.160 120.635 120.400 0.124 0.000 2.178 360 D HA -0.130 4.510 4.640 0.000 0.000 0.202 360 D C 2.434 178.719 176.300 -0.025 0.000 0.974 360 D CA 0.994 55.021 54.000 0.045 0.000 0.841 360 D CB -0.481 40.331 40.800 0.021 0.000 0.953 360 D HN 0.257 nan 8.370 nan 0.000 0.478 361 L N 0.115 121.281 121.223 -0.095 0.000 2.056 361 L HA -0.149 4.191 4.340 0.000 0.000 0.207 361 L C 2.392 179.174 176.870 -0.146 0.000 1.078 361 L CA 0.480 55.210 54.840 -0.183 0.000 0.749 361 L CB -0.293 41.539 42.059 -0.378 0.000 0.901 361 L HN 0.060 nan 8.230 nan 0.000 0.433 362 L N -0.066 121.075 121.223 -0.136 0.000 2.017 362 L HA -0.189 4.151 4.340 0.000 0.000 0.208 362 L C 2.693 179.542 176.870 -0.036 0.000 1.073 362 L CA 1.726 56.503 54.840 -0.105 0.000 0.745 362 L CB -0.380 41.582 42.059 -0.161 0.000 0.894 362 L HN 0.069 nan 8.230 nan 0.000 0.432 363 R N -0.701 119.801 120.500 0.003 0.000 2.148 363 R HA -0.070 4.270 4.340 0.000 0.000 0.227 363 R C 2.234 178.545 176.300 0.017 0.000 1.103 363 R CA 1.274 57.394 56.100 0.034 0.000 0.983 363 R CB -0.468 29.872 30.300 0.067 0.000 0.874 363 R HN 0.633 nan 8.270 nan 0.000 0.451 364 S N -1.078 114.621 115.700 -0.003 0.000 2.562 364 S HA 0.117 4.587 4.470 0.000 0.000 0.221 364 S C 1.437 176.032 174.600 -0.008 0.000 0.975 364 S CA 0.420 58.617 58.200 -0.005 0.000 0.918 364 S CB 0.709 63.900 63.200 -0.014 0.000 0.772 364 S HN 0.488 nan 8.310 nan 0.000 0.531 365 G N 1.025 109.819 108.800 -0.011 0.000 2.176 365 G HA2 -0.245 3.715 3.960 0.000 0.000 0.232 365 G HA3 -0.245 3.715 3.960 0.000 0.000 0.232 365 G C 0.543 175.438 174.900 -0.008 0.000 0.986 365 G CA 0.316 45.412 45.100 -0.007 0.000 0.643 365 G HN 0.553 nan 8.290 nan 0.000 0.522 366 E N 0.292 120.479 120.200 -0.021 0.000 2.230 366 E HA 0.140 4.491 4.350 0.000 0.000 0.192 366 E C 1.600 178.226 176.600 0.044 0.000 0.987 366 E CA 0.917 57.319 56.400 0.004 0.000 0.841 366 E CB 0.110 29.798 29.700 -0.019 0.000 0.783 366 E HN 0.689 nan 8.360 nan 0.000 0.481 367 S N -0.479 115.200 115.700 -0.035 0.000 2.681 367 S HA 0.353 4.824 4.470 0.000 0.000 0.299 367 S C 0.689 175.317 174.600 0.047 0.000 1.113 367 S CA -0.915 57.303 58.200 0.029 0.000 1.013 367 S CB 1.530 64.630 63.200 -0.166 0.000 1.076 367 S HN -0.118 nan 8.310 nan 0.000 0.534 368 I N 0.023 120.647 120.570 0.090 0.000 4.169 368 I HA 0.334 4.504 4.170 0.000 0.000 0.230 368 I C 0.654 176.791 176.117 0.033 0.000 1.009 368 I CA 0.511 61.845 61.300 0.058 0.000 1.554 368 I CB -0.648 37.394 38.000 0.070 0.000 1.437 368 I HN 0.514 nan 8.210 nan 0.000 0.458 369 R N 1.330 121.859 120.500 0.049 0.000 2.343 369 R HA 0.427 4.767 4.340 0.000 0.000 0.320 369 R C -0.894 175.428 176.300 0.037 0.000 0.956 369 R CA -0.300 55.812 56.100 0.021 0.000 0.836 369 R CB 1.258 31.576 30.300 0.029 0.000 1.151 369 R HN 0.195 nan 8.270 nan 0.000 0.450 370 T N 4.237 118.780 114.554 -0.019 0.000 2.799 370 T HA 0.431 4.781 4.350 0.000 0.000 0.286 370 T C 0.443 175.130 174.700 -0.022 0.000 0.973 370 T CA -0.384 61.713 62.100 -0.006 0.000 1.035 370 T CB 0.768 69.586 68.868 -0.084 0.000 0.932 370 T HN 0.187 nan 8.240 nan 0.000 0.469 371 I N 4.384 124.955 120.570 0.001 0.000 2.336 371 I HA 0.355 4.525 4.170 0.000 0.000 0.292 371 I C 0.048 176.154 176.117 -0.019 0.000 0.991 371 I CA -0.767 60.534 61.300 0.002 0.000 1.227 371 I CB 1.079 39.087 38.000 0.012 0.000 1.366 371 I HN 0.472 nan 8.210 nan 0.000 0.466 372 L N 6.134 127.338 121.223 -0.032 0.000 2.289 372 L HA 0.453 4.793 4.340 0.000 0.000 0.285 372 L C 0.530 177.315 176.870 -0.143 0.000 1.049 372 L CA -0.449 54.325 54.840 -0.110 0.000 0.804 372 L CB 1.559 43.534 42.059 -0.141 0.000 1.195 372 L HN 0.652 nan 8.230 nan 0.000 0.428 373 T N -1.083 113.371 114.554 -0.166 0.000 2.888 373 T HA 0.653 5.003 4.350 0.000 0.000 0.284 373 T C -0.355 174.202 174.700 -0.239 0.000 1.017 373 T CA -0.606 61.437 62.100 -0.096 0.000 1.022 373 T CB 1.500 70.361 68.868 -0.010 0.000 1.013 373 T HN 0.101 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.945 119.950 -0.009 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 374 F CB 0.000 38.906 39.000 -0.156 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574