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 1qv7_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE QVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDRFA 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 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 T N -0.609 113.924 114.554 -0.036 0.000 2.971 2 T HA 0.633 5.113 4.350 0.217 0.000 0.252 2 T C 0.912 175.573 174.700 -0.064 0.000 1.022 2 T CA 0.522 62.582 62.100 -0.067 0.000 0.980 2 T CB 0.088 68.886 68.868 -0.117 0.000 1.044 2 T HN 0.917 nan 8.240 nan 0.000 0.501 3 A N 1.037 123.831 122.820 -0.043 0.000 2.540 3 A HA 0.507 4.957 4.320 0.217 0.000 0.239 3 A C 1.793 179.354 177.584 -0.039 0.000 1.061 3 A CA 0.434 52.448 52.037 -0.038 0.000 0.758 3 A CB -1.124 17.861 19.000 -0.025 0.000 0.991 3 A HN 1.512 nan 8.150 nan 0.000 0.502 4 G N 1.687 110.462 108.800 -0.042 0.000 2.212 4 G HA2 -0.252 3.838 3.960 0.217 0.000 0.266 4 G HA3 -0.252 3.838 3.960 0.217 0.000 0.266 4 G C 0.291 175.167 174.900 -0.040 0.000 0.978 4 G CA 1.037 46.114 45.100 -0.038 0.000 0.632 4 G HN 0.885 nan 8.290 nan 0.000 0.537 5 K N -0.173 120.197 120.400 -0.050 0.000 2.221 5 K HA 0.661 5.111 4.320 0.217 0.000 0.243 5 K C 0.418 176.981 176.600 -0.061 0.000 0.968 5 K CA -0.978 55.279 56.287 -0.049 0.000 0.846 5 K CB 2.481 34.953 32.500 -0.048 0.000 1.141 5 K HN 0.013 nan 8.250 nan 0.000 0.434 6 V N 2.635 122.520 119.914 -0.047 0.000 2.740 6 V HA 0.050 4.300 4.120 0.217 0.000 0.303 6 V C 0.334 176.385 176.094 -0.072 0.000 1.054 6 V CA 0.220 62.491 62.300 -0.048 0.000 1.106 6 V CB 0.180 31.991 31.823 -0.020 0.000 0.957 6 V HN 0.535 nan 8.190 nan 0.000 0.486 7 I N 5.080 125.592 120.570 -0.098 0.000 2.354 7 I HA 0.367 4.667 4.170 0.217 0.000 0.292 7 I C 0.190 176.272 176.117 -0.057 0.000 0.989 7 I CA -0.573 60.639 61.300 -0.147 0.000 1.188 7 I CB 1.355 39.142 38.000 -0.355 0.000 1.342 7 I HN 0.530 nan 8.210 nan 0.000 0.457 8 K N 6.328 126.711 120.400 -0.028 0.000 2.253 8 K HA 0.506 4.956 4.320 0.217 0.000 0.277 8 K C -0.703 175.932 176.600 0.059 0.000 1.053 8 K CA -0.405 55.900 56.287 0.030 0.000 0.892 8 K CB 1.398 33.918 32.500 0.033 0.000 1.102 8 K HN 0.771 nan 8.250 nan 0.000 0.469 9 C N 0.213 119.578 119.300 0.109 0.000 3.340 9 C HA 0.526 5.116 4.460 0.217 0.000 0.333 9 C C -0.870 174.221 174.990 0.169 0.000 1.464 9 C CA -1.230 57.889 59.018 0.168 0.000 1.337 9 C CB 1.141 29.051 27.740 0.284 0.000 1.740 9 C HN 0.784 nan 8.230 nan 0.000 0.450 10 K N 0.809 121.328 120.400 0.200 0.000 2.143 10 K HA 0.724 5.174 4.320 0.217 0.000 0.272 10 K C -0.267 176.490 176.600 0.261 0.000 1.001 10 K CA 0.182 56.603 56.287 0.225 0.000 0.915 10 K CB 1.385 34.051 32.500 0.277 0.000 1.047 10 K HN 1.087 nan 8.250 nan 0.000 0.458 11 A N 1.676 124.643 122.820 0.245 0.000 2.566 11 A HA 0.747 5.197 4.320 0.217 0.000 0.292 11 A C -1.641 176.094 177.584 0.253 0.000 1.112 11 A CA -0.814 51.373 52.037 0.250 0.000 0.707 11 A CB 1.739 20.749 19.000 0.017 0.000 1.302 11 A HN 0.675 nan 8.150 nan 0.000 0.409 12 A N 0.806 123.799 122.820 0.288 0.000 2.273 12 A HA 0.598 5.048 4.320 0.217 0.000 0.320 12 A C -0.586 177.053 177.584 0.092 0.000 1.358 12 A CA -0.345 51.746 52.037 0.089 0.000 0.910 12 A CB -0.031 18.861 19.000 -0.180 0.000 1.159 12 A HN 1.122 nan 8.150 nan 0.000 0.526 13 V N 3.547 123.470 119.914 0.015 0.000 2.439 13 V HA 0.289 4.539 4.120 0.217 0.000 0.282 13 V C -0.199 175.813 176.094 -0.138 0.000 1.039 13 V CA -0.460 61.718 62.300 -0.203 0.000 0.913 13 V CB 1.302 32.786 31.823 -0.566 0.000 0.983 13 V HN 0.763 nan 8.190 nan 0.000 0.460 14 L N 4.927 126.062 121.223 -0.147 0.000 2.264 14 L HA 0.426 4.896 4.340 0.217 0.000 0.287 14 L C 0.003 176.760 176.870 -0.189 0.000 1.039 14 L CA 0.297 55.032 54.840 -0.175 0.000 0.829 14 L CB 0.720 42.663 42.059 -0.194 0.000 1.211 14 L HN 0.731 nan 8.230 nan 0.000 0.427 15 W N 2.470 123.734 121.300 -0.060 0.000 2.737 15 W HA 0.239 5.030 4.660 0.218 0.000 0.262 15 W C 0.703 177.197 176.519 -0.042 0.000 1.282 15 W CA -0.108 57.219 57.345 -0.030 0.000 1.386 15 W CB 0.526 29.971 29.460 -0.026 0.000 1.099 15 W HN 0.437 nan 8.180 nan 0.000 0.621 16 E N -0.668 119.604 120.200 0.119 0.000 2.392 16 E HA 0.127 4.607 4.350 0.217 0.000 0.279 16 E C -1.001 175.570 176.600 -0.048 0.000 0.964 16 E CA -0.696 55.729 56.400 0.042 0.000 0.777 16 E CB 2.020 31.745 29.700 0.042 0.000 1.249 16 E HN -0.164 nan 8.360 nan 0.000 0.449 17 E N 1.384 121.553 120.200 -0.051 0.000 2.390 17 E HA 0.083 4.563 4.350 0.217 0.000 0.261 17 E C -0.632 175.913 176.600 -0.092 0.000 1.076 17 E CA 0.154 56.504 56.400 -0.084 0.000 0.905 17 E CB 0.474 30.141 29.700 -0.055 0.000 0.984 17 E HN 0.371 nan 8.360 nan 0.000 0.427 18 K N 0.765 121.095 120.400 -0.117 0.000 3.071 18 K HA -0.188 4.263 4.320 0.217 0.000 0.265 18 K C -0.817 175.715 176.600 -0.114 0.000 1.060 18 K CA 0.734 56.959 56.287 -0.102 0.000 0.767 18 K CB -0.803 31.661 32.500 -0.061 0.000 1.241 18 K HN 0.319 nan 8.250 nan 0.000 0.486 19 K N -0.459 119.838 120.400 -0.171 0.000 2.477 19 K HA 0.434 4.884 4.320 0.217 0.000 0.255 19 K C -2.757 173.679 176.600 -0.273 0.000 0.952 19 K CA -2.124 54.066 56.287 -0.162 0.000 0.826 19 K CB 1.730 34.167 32.500 -0.105 0.000 1.331 19 K HN -0.259 nan 8.250 nan 0.000 0.437 20 P HA 0.104 nan 4.420 nan 0.000 0.269 20 P C -0.434 176.703 177.300 -0.272 0.000 1.215 20 P CA -0.049 62.909 63.100 -0.238 0.000 0.780 20 P CB 0.218 31.860 31.700 -0.096 0.000 0.898 21 F N -0.087 119.740 119.950 -0.205 0.000 2.506 21 F HA 0.142 4.799 4.527 0.216 0.000 0.351 21 F C 1.495 177.237 175.800 -0.097 0.000 1.136 21 F CA 0.566 58.455 58.000 -0.185 0.000 1.298 21 F CB 0.220 39.046 39.000 -0.289 0.000 1.145 21 F HN 0.098 nan 8.300 nan 0.000 0.593 22 S N 3.619 119.416 115.700 0.162 0.000 2.422 22 S HA 0.532 5.132 4.470 0.217 0.000 0.308 22 S C -0.545 174.121 174.600 0.110 0.000 1.097 22 S CA -0.697 57.598 58.200 0.158 0.000 1.099 22 S CB -0.231 63.164 63.200 0.325 0.000 0.976 22 S HN 0.438 nan 8.310 nan 0.000 0.471 23 I N 6.046 126.640 120.570 0.041 0.000 2.322 23 I HA 0.341 4.641 4.170 0.217 0.000 0.292 23 I C 0.505 176.664 176.117 0.070 0.000 1.060 23 I CA 0.331 61.635 61.300 0.008 0.000 1.309 23 I CB 0.204 38.149 38.000 -0.091 0.000 1.415 23 I HN 0.737 nan 8.210 nan 0.000 0.492 24 E N 4.228 124.493 120.200 0.108 0.000 2.449 24 E HA 0.367 4.847 4.350 0.217 0.000 0.278 24 E C -1.238 175.437 176.600 0.126 0.000 1.059 24 E CA -1.081 55.392 56.400 0.122 0.000 0.854 24 E CB 0.931 30.725 29.700 0.156 0.000 1.465 24 E HN 0.388 nan 8.360 nan 0.000 0.462 25 E N 0.872 121.143 120.200 0.118 0.000 2.338 25 E HA 0.337 4.817 4.350 0.217 0.000 0.272 25 E C -0.550 176.116 176.600 0.110 0.000 1.029 25 E CA -0.593 55.874 56.400 0.112 0.000 0.872 25 E CB 1.247 31.004 29.700 0.095 0.000 1.015 25 E HN 0.444 nan 8.360 nan 0.000 0.417 26 V N 0.585 120.560 119.914 0.103 0.000 3.078 26 V HA 0.555 4.805 4.120 0.217 0.000 0.311 26 V C -0.896 175.266 176.094 0.115 0.000 1.138 26 V CA -0.975 61.383 62.300 0.097 0.000 1.007 26 V CB 1.939 33.789 31.823 0.046 0.000 1.045 26 V HN 0.702 nan 8.190 nan 0.000 0.432 27 E N 1.247 121.521 120.200 0.124 0.000 2.166 27 E HA 0.638 5.118 4.350 0.217 0.000 0.275 27 E C -1.363 175.329 176.600 0.152 0.000 0.941 27 E CA -0.777 55.686 56.400 0.106 0.000 0.784 27 E CB 2.365 32.110 29.700 0.075 0.000 1.115 27 E HN 0.626 nan 8.360 nan 0.000 0.399 28 V N 2.609 122.588 119.914 0.108 0.000 2.334 28 V HA 0.377 4.627 4.120 0.217 0.000 0.281 28 V C 0.304 176.386 176.094 -0.020 0.000 1.016 28 V CA -0.776 61.569 62.300 0.074 0.000 0.832 28 V CB 1.058 32.946 31.823 0.109 0.000 0.999 28 V HN 0.790 nan 8.190 nan 0.000 0.439 29 A N 8.356 131.148 122.820 -0.047 0.000 2.425 29 A HA 0.644 5.094 4.320 0.217 0.000 0.242 29 A C -2.084 175.461 177.584 -0.066 0.000 1.077 29 A CA -1.072 50.934 52.037 -0.051 0.000 0.781 29 A CB -0.138 18.834 19.000 -0.047 0.000 1.020 29 A HN 0.639 nan 8.150 nan 0.000 0.494 30 P HA 0.209 nan 4.420 nan 0.000 0.270 30 P C -2.683 174.585 177.300 -0.054 0.000 1.223 30 P CA -1.112 61.954 63.100 -0.056 0.000 0.785 30 P CB -0.531 31.140 31.700 -0.048 0.000 0.923 31 P HA 0.192 nan 4.420 nan 0.000 0.276 31 P C -0.009 177.261 177.300 -0.049 0.000 1.230 31 P CA 0.129 63.200 63.100 -0.048 0.000 0.776 31 P CB 0.699 32.375 31.700 -0.039 0.000 0.888 32 K N 1.456 121.827 120.400 -0.047 0.000 2.440 32 K HA 0.533 4.983 4.320 0.217 0.000 0.252 32 K C 0.479 177.045 176.600 -0.057 0.000 1.044 32 K CA -0.782 55.478 56.287 -0.045 0.000 0.962 32 K CB 0.252 32.732 32.500 -0.033 0.000 1.269 32 K HN 0.475 nan 8.250 nan 0.000 0.505 33 A N 1.423 124.205 122.820 -0.065 0.000 2.565 33 A HA -0.039 4.411 4.320 0.217 0.000 0.237 33 A C -0.047 177.481 177.584 -0.092 0.000 1.053 33 A CA 0.342 52.285 52.037 -0.156 0.000 0.755 33 A CB -0.529 18.409 19.000 -0.102 0.000 0.980 33 A HN 0.903 nan 8.150 nan 0.000 0.506 34 H N -0.275 118.779 119.070 -0.028 0.000 2.899 34 H HA -0.134 4.552 4.556 0.217 0.000 0.282 34 H C -0.058 175.249 175.328 -0.035 0.000 1.198 34 H CA 1.575 57.605 56.048 -0.030 0.000 1.140 34 H CB -1.646 28.097 29.762 -0.031 0.000 1.317 34 H HN 0.896 nan 8.280 nan 0.000 0.375 35 E N -0.115 120.094 120.200 0.015 0.000 2.299 35 E HA 0.707 5.188 4.350 0.217 0.000 0.265 35 E C -0.285 176.307 176.600 -0.013 0.000 0.911 35 E CA -1.036 55.362 56.400 -0.003 0.000 0.789 35 E CB 2.983 32.669 29.700 -0.025 0.000 1.246 35 E HN -0.030 nan 8.360 nan 0.000 0.427 36 V N 1.562 121.470 119.914 -0.009 0.000 2.638 36 V HA 0.398 4.648 4.120 0.217 0.000 0.306 36 V C -0.655 175.440 176.094 0.002 0.000 1.052 36 V CA -0.782 61.516 62.300 -0.004 0.000 0.885 36 V CB 1.881 33.705 31.823 0.001 0.000 0.999 36 V HN 0.538 nan 8.190 nan 0.000 0.424 37 R N 4.266 124.772 120.500 0.010 0.000 2.295 37 R HA 0.728 5.199 4.340 0.217 0.000 0.324 37 R C -1.259 175.080 176.300 0.065 0.000 0.968 37 R CA -0.402 55.720 56.100 0.037 0.000 0.837 37 R CB 0.959 31.277 30.300 0.029 0.000 1.133 37 R HN 0.718 nan 8.270 nan 0.000 0.450 38 I N 3.901 124.510 120.570 0.065 0.000 2.404 38 I HA 0.270 4.570 4.170 0.217 0.000 0.293 38 I C -0.165 175.911 176.117 -0.068 0.000 0.992 38 I CA -0.806 60.498 61.300 0.007 0.000 1.149 38 I CB 1.930 39.910 38.000 -0.033 0.000 1.315 38 I HN 0.454 nan 8.210 nan 0.000 0.446 39 K N 6.370 126.661 120.400 -0.181 0.000 2.285 39 K HA 0.339 4.789 4.320 0.217 0.000 0.286 39 K C -0.404 175.903 176.600 -0.488 0.000 1.072 39 K CA -0.689 55.248 56.287 -0.583 0.000 0.913 39 K CB 0.736 32.966 32.500 -0.450 0.000 1.067 39 K HN 0.430 nan 8.250 nan 0.000 0.479 40 M N 4.282 123.466 119.600 -0.694 0.000 2.238 40 M HA 0.013 4.623 4.480 0.217 0.000 0.347 40 M C 0.227 176.200 176.300 -0.545 0.000 1.173 40 M CA 0.283 55.154 55.300 -0.715 0.000 1.147 40 M CB 1.480 33.285 32.600 -1.326 0.000 1.547 40 M HN 0.573 nan 8.290 nan 0.000 0.455 41 V N 2.327 122.108 119.914 -0.220 0.000 2.908 41 V HA 0.538 4.788 4.120 0.217 0.000 0.240 41 V C 0.210 176.415 176.094 0.185 0.000 1.117 41 V CA 0.840 63.130 62.300 -0.016 0.000 1.133 41 V CB 0.368 32.178 31.823 -0.021 0.000 0.857 41 V HN 0.897 nan 8.190 nan 0.000 0.478 42 A N -1.071 121.849 122.820 0.167 0.000 2.574 42 A HA 0.736 5.186 4.320 0.217 0.000 0.297 42 A C -0.746 176.973 177.584 0.225 0.000 1.062 42 A CA -0.155 52.017 52.037 0.226 0.000 0.686 42 A CB 2.087 21.153 19.000 0.110 0.000 1.285 42 A HN 0.018 nan 8.150 nan 0.000 0.403 43 T N 0.294 115.009 114.554 0.268 0.000 2.952 43 T HA 0.639 5.119 4.350 0.217 0.000 0.305 43 T C 0.148 174.964 174.700 0.194 0.000 1.064 43 T CA 0.354 62.606 62.100 0.252 0.000 1.008 43 T CB 1.186 70.305 68.868 0.419 0.000 1.078 43 T HN 1.655 nan 8.240 nan 0.000 0.459 44 G N 2.777 111.653 108.800 0.126 0.000 2.477 44 G HA2 0.654 4.745 3.960 0.217 0.000 0.304 44 G HA3 0.654 4.745 3.960 0.217 0.000 0.304 44 G C -0.583 174.379 174.900 0.103 0.000 1.175 44 G CA -0.680 44.466 45.100 0.077 0.000 0.907 44 G HN 0.816 nan 8.290 nan 0.000 0.509 45 I N 0.587 121.158 120.570 0.003 0.000 2.307 45 I HA 0.240 4.540 4.170 0.217 0.000 0.289 45 I C 0.070 176.130 176.117 -0.095 0.000 1.021 45 I CA -0.447 60.795 61.300 -0.098 0.000 1.224 45 I CB 1.252 38.988 38.000 -0.440 0.000 1.376 45 I HN 0.359 nan 8.210 nan 0.000 0.470 46 C N 6.188 125.495 119.300 0.011 0.000 2.391 46 C HA 0.418 5.009 4.460 0.217 0.000 0.339 46 C C 1.930 176.993 174.990 0.122 0.000 1.205 46 C CA -0.606 58.454 59.018 0.070 0.000 1.937 46 C CB 1.458 29.268 27.740 0.115 0.000 2.341 46 C HN 0.955 nan 8.230 nan 0.000 0.516 47 R N 2.163 122.727 120.500 0.105 0.000 2.117 47 R HA -0.077 4.393 4.340 0.217 0.000 0.243 47 R C 2.153 178.554 176.300 0.168 0.000 1.143 47 R CA 2.508 58.676 56.100 0.115 0.000 0.968 47 R CB -0.841 29.515 30.300 0.093 0.000 0.863 47 R HN 0.832 nan 8.270 nan 0.000 0.444 48 S N 0.724 116.535 115.700 0.184 0.000 2.387 48 S HA -0.143 4.457 4.470 0.217 0.000 0.230 48 S C 1.203 175.956 174.600 0.256 0.000 1.035 48 S CA 1.576 59.882 58.200 0.177 0.000 1.014 48 S CB -0.320 62.925 63.200 0.076 0.000 0.836 48 S HN 0.464 nan 8.310 nan 0.000 0.466 49 D N 0.656 121.289 120.400 0.388 0.000 2.183 49 D HA -0.086 4.684 4.640 0.217 0.000 0.203 49 D C 1.582 178.171 176.300 0.481 0.000 0.969 49 D CA 0.937 55.203 54.000 0.444 0.000 0.842 49 D CB -0.328 40.902 40.800 0.716 0.000 0.957 49 D HN 0.375 nan 8.370 nan 0.000 0.484 50 D N 0.802 121.510 120.400 0.514 0.000 2.183 50 D HA -0.109 4.661 4.640 0.217 0.000 0.203 50 D C 1.942 178.362 176.300 0.200 0.000 0.969 50 D CA 0.821 55.087 54.000 0.445 0.000 0.842 50 D CB 0.126 41.150 40.800 0.372 0.000 0.957 50 D HN 0.111 nan 8.370 nan 0.000 0.484 51 Q N -0.406 119.488 119.800 0.156 0.000 2.170 51 Q HA -0.083 4.387 4.340 0.217 0.000 0.203 51 Q C 2.247 178.274 176.000 0.045 0.000 0.976 51 Q CA 0.851 56.707 55.803 0.088 0.000 0.858 51 Q CB 0.236 29.025 28.738 0.085 0.000 0.907 51 Q HN 0.269 nan 8.270 nan 0.000 0.433 52 V N 0.060 119.989 119.914 0.024 0.000 2.307 52 V HA -0.212 4.038 4.120 0.217 0.000 0.245 52 V C 2.241 178.280 176.094 -0.092 0.000 1.045 52 V CA 1.349 63.604 62.300 -0.074 0.000 1.024 52 V CB -0.424 31.239 31.823 -0.267 0.000 0.651 52 V HN 0.163 nan 8.190 nan 0.000 0.449 53 V N -0.296 119.562 119.914 -0.094 0.000 2.295 53 V HA -0.248 4.002 4.120 0.217 0.000 0.246 53 V C 2.537 178.572 176.094 -0.099 0.000 1.049 53 V CA 2.347 64.540 62.300 -0.177 0.000 1.024 53 V CB -0.821 30.839 31.823 -0.272 0.000 0.648 53 V HN 0.534 nan 8.190 nan 0.000 0.447 54 S N -0.485 115.195 115.700 -0.034 0.000 2.442 54 S HA 0.001 4.601 4.470 0.217 0.000 0.236 54 S C 1.748 176.338 174.600 -0.016 0.000 1.007 54 S CA 1.178 59.370 58.200 -0.013 0.000 0.965 54 S CB -0.231 62.981 63.200 0.020 0.000 0.773 54 S HN 1.032 nan 8.310 nan 0.000 0.504 55 G N 0.430 109.218 108.800 -0.021 0.000 2.176 55 G HA2 -0.318 3.772 3.960 0.217 0.000 0.253 55 G HA3 -0.318 3.772 3.960 0.217 0.000 0.253 55 G C 0.887 175.788 174.900 0.001 0.000 0.979 55 G CA 1.032 46.123 45.100 -0.015 0.000 0.641 55 G HN 0.680 nan 8.290 nan 0.000 0.530 56 T N -2.394 112.167 114.554 0.011 0.000 3.054 56 T HA 0.483 4.963 4.350 0.217 0.000 0.259 56 T C 0.864 175.579 174.700 0.025 0.000 1.092 56 T CA 1.057 63.168 62.100 0.019 0.000 1.121 56 T CB 0.494 69.376 68.868 0.024 0.000 0.912 56 T HN 0.842 nan 8.240 nan 0.000 0.489 57 L N 2.767 124.010 121.223 0.033 0.000 2.294 57 L HA 0.584 5.054 4.340 0.217 0.000 0.283 57 L C -0.828 176.070 176.870 0.047 0.000 1.015 57 L CA -1.150 53.720 54.840 0.050 0.000 0.831 57 L CB 1.455 43.562 42.059 0.080 0.000 1.217 57 L HN -0.033 nan 8.230 nan 0.000 0.420 58 V N 4.607 124.548 119.914 0.044 0.000 2.461 58 V HA 0.601 4.851 4.120 0.217 0.000 0.275 58 V C 0.377 176.504 176.094 0.055 0.000 1.047 58 V CA -0.099 62.220 62.300 0.032 0.000 0.955 58 V CB 1.198 33.032 31.823 0.019 0.000 0.988 58 V HN 0.879 nan 8.190 nan 0.000 0.471 59 T N 6.020 120.595 114.554 0.035 0.000 2.932 59 T HA 0.485 4.965 4.350 0.217 0.000 0.318 59 T C -2.931 171.736 174.700 -0.055 0.000 1.265 59 T CA -1.149 60.979 62.100 0.046 0.000 1.036 59 T CB 2.172 71.158 68.868 0.196 0.000 1.209 59 T HN 0.420 nan 8.240 nan 0.000 0.484 60 P HA 0.378 nan 4.420 nan 0.000 0.265 60 P C -0.983 176.124 177.300 -0.322 0.000 1.193 60 P CA -0.072 62.804 63.100 -0.375 0.000 0.765 60 P CB 0.302 31.487 31.700 -0.858 0.000 0.823 61 L N 4.349 125.506 121.223 -0.110 0.000 2.319 61 L HA 0.623 5.093 4.340 0.217 0.000 0.267 61 L C -1.968 175.029 176.870 0.211 0.000 1.011 61 L CA -2.417 52.455 54.840 0.052 0.000 0.818 61 L CB 1.543 43.614 42.059 0.019 0.000 1.316 61 L HN 0.264 nan 8.230 nan 0.000 0.432 62 P HA 0.190 nan 4.420 nan 0.000 0.272 62 P C -1.129 176.196 177.300 0.042 0.000 1.230 62 P CA -0.179 62.944 63.100 0.039 0.000 0.788 62 P CB 2.346 33.974 31.700 -0.121 0.000 0.949 63 V N 2.240 122.106 119.914 -0.080 0.000 3.049 63 V HA 0.415 4.665 4.120 0.217 0.000 0.309 63 V C -0.722 175.302 176.094 -0.116 0.000 1.148 63 V CA -1.128 61.157 62.300 -0.024 0.000 0.990 63 V CB 2.210 34.044 31.823 0.018 0.000 1.039 63 V HN 0.347 nan 8.190 nan 0.000 0.430 64 I N 5.472 125.962 120.570 -0.133 0.000 2.306 64 I HA 0.583 4.883 4.170 0.217 0.000 0.288 64 I C 0.721 176.834 176.117 -0.007 0.000 1.036 64 I CA -0.111 61.099 61.300 -0.151 0.000 1.221 64 I CB 1.224 38.925 38.000 -0.498 0.000 1.385 64 I HN 0.797 nan 8.210 nan 0.000 0.472 65 A N 4.938 127.762 122.820 0.005 0.000 2.388 65 A HA 0.879 5.329 4.320 0.217 0.000 0.280 65 A C 0.563 177.816 177.584 -0.551 0.000 1.377 65 A CA 0.073 51.999 52.037 -0.185 0.000 0.863 65 A CB 0.088 18.991 19.000 -0.162 0.000 1.416 65 A HN 1.012 nan 8.150 nan 0.000 0.517 66 G N -1.578 106.727 108.800 -0.825 0.000 3.190 66 G HA2 0.195 4.285 3.960 0.217 0.000 0.686 66 G HA3 0.195 4.285 3.960 0.217 0.000 0.686 66 G C -0.254 174.588 174.900 -0.097 0.000 1.033 66 G CA 0.331 44.761 45.100 -1.117 0.000 0.797 66 G HN 2.179 nan 8.290 nan 0.000 0.567 67 H N 0.194 119.204 119.070 -0.101 0.000 3.787 67 H HA 0.301 4.987 4.556 0.217 0.000 0.262 67 H C 0.235 175.592 175.328 0.049 0.000 1.181 67 H CA 0.468 56.506 56.048 -0.016 0.000 1.159 67 H CB 0.790 30.486 29.762 -0.109 0.000 1.563 67 H HN 0.611 nan 8.280 nan 0.000 0.699 68 E N 1.575 121.545 120.200 -0.383 0.000 2.101 68 E HA 0.626 5.106 4.350 0.217 0.000 0.260 68 E C -1.115 175.472 176.600 -0.021 0.000 0.897 68 E CA -0.567 55.738 56.400 -0.158 0.000 0.744 68 E CB 0.776 30.341 29.700 -0.225 0.000 1.140 68 E HN 0.498 nan 8.360 nan 0.000 0.419 69 A N 2.759 125.594 122.820 0.026 0.000 2.581 69 A HA 0.905 5.355 4.320 0.217 0.000 0.290 69 A C -1.620 175.979 177.584 0.025 0.000 1.119 69 A CA -0.236 51.825 52.037 0.040 0.000 0.670 69 A CB 1.631 20.652 19.000 0.036 0.000 1.280 69 A HN 0.601 nan 8.150 nan 0.000 0.425 70 A N -0.871 121.956 122.820 0.011 0.000 2.515 70 A HA 0.981 5.431 4.320 0.217 0.000 0.298 70 A C -0.063 177.495 177.584 -0.043 0.000 1.059 70 A CA 0.081 52.113 52.037 -0.008 0.000 0.698 70 A CB 1.494 20.493 19.000 -0.001 0.000 1.289 70 A HN 2.569 nan 8.150 nan 0.000 0.404 71 G N -0.453 108.313 108.800 -0.056 0.000 2.650 71 G HA2 0.598 4.688 3.960 0.217 0.000 0.310 71 G HA3 0.598 4.688 3.960 0.217 0.000 0.310 71 G C -1.734 173.126 174.900 -0.066 0.000 1.270 71 G CA -0.488 44.556 45.100 -0.094 0.000 0.810 71 G HN 0.802 nan 8.290 nan 0.000 0.493 72 I N 0.423 120.946 120.570 -0.078 0.000 2.545 72 I HA 0.361 4.661 4.170 0.217 0.000 0.292 72 I C -0.067 176.031 176.117 -0.031 0.000 1.040 72 I CA -1.059 60.214 61.300 -0.044 0.000 1.068 72 I CB 2.392 40.370 38.000 -0.038 0.000 1.251 72 I HN 0.189 nan 8.210 nan 0.000 0.424 73 V N 5.676 125.584 119.914 -0.010 0.000 2.585 73 V HA -0.018 4.232 4.120 0.217 0.000 0.296 73 V C 1.184 177.293 176.094 0.024 0.000 1.035 73 V CA 0.398 62.701 62.300 0.006 0.000 1.084 73 V CB 0.903 32.728 31.823 0.004 0.000 0.953 73 V HN 0.868 nan 8.190 nan 0.000 0.483 74 E N 3.138 123.369 120.200 0.052 0.000 2.162 74 E HA 0.052 4.532 4.350 0.217 0.000 0.193 74 E C 0.586 177.208 176.600 0.036 0.000 0.953 74 E CA 1.037 57.483 56.400 0.076 0.000 0.849 74 E CB 0.937 30.743 29.700 0.176 0.000 0.810 74 E HN 0.839 nan 8.360 nan 0.000 0.470 75 S N 0.047 115.761 115.700 0.023 0.000 2.567 75 S HA 0.573 5.173 4.470 0.217 0.000 0.270 75 S C -0.437 174.159 174.600 -0.007 0.000 1.152 75 S CA -0.940 57.261 58.200 0.000 0.000 0.835 75 S CB 1.140 64.332 63.200 -0.013 0.000 1.115 75 S HN 0.272 nan 8.310 nan 0.000 0.459 76 I N -0.811 119.748 120.570 -0.018 0.000 2.689 76 I HA 0.923 5.223 4.170 0.217 0.000 0.299 76 I C 0.356 176.447 176.117 -0.044 0.000 1.059 76 I CA -1.041 60.243 61.300 -0.027 0.000 1.055 76 I CB 1.611 39.597 38.000 -0.024 0.000 1.243 76 I HN 0.864 nan 8.210 nan 0.000 0.425 77 G N 2.762 111.527 108.800 -0.058 0.000 2.621 77 G HA2 0.214 4.304 3.960 0.217 0.000 0.271 77 G HA3 0.214 4.304 3.960 0.217 0.000 0.271 77 G C -0.582 174.242 174.900 -0.127 0.000 1.236 77 G CA -0.560 44.489 45.100 -0.085 0.000 0.958 77 G HN 0.885 nan 8.290 nan 0.000 0.512 78 E N -0.793 119.314 120.200 -0.155 0.000 2.414 78 E HA 0.333 4.814 4.350 0.217 0.000 0.263 78 E C 1.332 177.719 176.600 -0.354 0.000 1.000 78 E CA 1.045 57.332 56.400 -0.189 0.000 0.914 78 E CB 0.135 29.741 29.700 -0.156 0.000 0.948 78 E HN 0.969 nan 8.360 nan 0.000 0.444 79 G N 2.605 111.243 108.800 -0.270 0.000 2.195 79 G HA2 -0.266 3.824 3.960 0.217 0.000 0.246 79 G HA3 -0.266 3.824 3.960 0.217 0.000 0.246 79 G C 0.178 175.002 174.900 -0.126 0.000 0.984 79 G CA 0.092 45.008 45.100 -0.306 0.000 0.633 79 G HN 0.526 nan 8.290 nan 0.000 0.525 80 V N 2.037 121.889 119.914 -0.104 0.000 2.572 80 V HA 0.479 4.729 4.120 0.217 0.000 0.291 80 V C 1.560 177.659 176.094 0.008 0.000 1.039 80 V CA 1.443 63.742 62.300 -0.001 0.000 1.055 80 V CB 1.287 33.101 31.823 -0.016 0.000 0.969 80 V HN 0.776 nan 8.190 nan 0.000 0.482 81 T N -1.480 113.092 114.554 0.030 0.000 2.986 81 T HA -0.020 4.460 4.350 0.217 0.000 0.264 81 T C 1.318 176.028 174.700 0.017 0.000 0.964 81 T CA 0.501 62.613 62.100 0.020 0.000 0.895 81 T CB 0.228 69.112 68.868 0.027 0.000 1.163 81 T HN 0.699 nan 8.240 nan 0.000 0.517 82 T N 0.732 115.297 114.554 0.019 0.000 3.044 82 T HA 0.434 4.914 4.350 0.217 0.000 0.250 82 T C 0.568 175.274 174.700 0.010 0.000 1.081 82 T CA 0.425 62.533 62.100 0.014 0.000 1.040 82 T CB -0.277 68.600 68.868 0.015 0.000 0.962 82 T HN 0.619 nan 8.240 nan 0.000 0.506 83 V N -2.232 117.687 119.914 0.008 0.000 3.159 83 V HA 0.837 5.087 4.120 0.217 0.000 0.308 83 V C -1.249 174.846 176.094 0.002 0.000 1.190 83 V CA -1.652 60.651 62.300 0.005 0.000 1.037 83 V CB 2.186 34.011 31.823 0.004 0.000 1.060 83 V HN 0.222 nan 8.190 nan 0.000 0.437 84 R N 1.119 121.619 120.500 0.001 0.000 2.774 84 R HA 0.614 5.084 4.340 0.217 0.000 0.272 84 R C -3.023 173.277 176.300 0.000 0.000 1.000 84 R CA -2.061 54.039 56.100 -0.001 0.000 0.906 84 R CB 2.725 33.024 30.300 -0.001 0.000 1.227 84 R HN 0.538 nan 8.270 nan 0.000 0.468 85 P HA -0.058 nan 4.420 nan 0.000 0.261 85 P C 0.459 177.762 177.300 0.005 0.000 1.173 85 P CA 1.441 64.544 63.100 0.005 0.000 0.760 85 P CB 0.506 32.208 31.700 0.004 0.000 0.783 86 G N 1.974 110.778 108.800 0.006 0.000 2.241 86 G HA2 -0.197 3.893 3.960 0.217 0.000 0.244 86 G HA3 -0.197 3.893 3.960 0.217 0.000 0.244 86 G C 0.011 174.912 174.900 0.001 0.000 0.998 86 G CA -0.284 44.819 45.100 0.004 0.000 0.621 86 G HN 0.503 nan 8.290 nan 0.000 0.519 87 D N 1.480 121.880 120.400 0.000 0.000 2.414 87 D HA 0.374 5.144 4.640 0.217 0.000 0.242 87 D C 0.777 177.075 176.300 -0.004 0.000 1.129 87 D CA 0.325 54.325 54.000 -0.000 0.000 0.885 87 D CB 0.727 41.528 40.800 0.001 0.000 1.198 87 D HN 0.331 nan 8.370 nan 0.000 0.437 88 K N 0.782 121.181 120.400 -0.003 0.000 2.298 88 K HA 0.378 4.828 4.320 0.217 0.000 0.280 88 K C -0.219 176.379 176.600 -0.003 0.000 1.032 88 K CA -0.476 55.809 56.287 -0.005 0.000 0.958 88 K CB 0.942 33.442 32.500 -0.000 0.000 0.978 88 K HN 0.271 nan 8.250 nan 0.000 0.472 89 V N 0.198 120.108 119.914 -0.007 0.000 3.147 89 V HA 0.607 4.857 4.120 0.217 0.000 0.306 89 V C -0.854 175.238 176.094 -0.003 0.000 1.209 89 V CA -1.107 61.190 62.300 -0.004 0.000 1.023 89 V CB 1.800 33.619 31.823 -0.007 0.000 1.059 89 V HN 0.624 nan 8.190 nan 0.000 0.435 90 I N 2.741 123.314 120.570 0.005 0.000 2.466 90 I HA 0.552 4.852 4.170 0.217 0.000 0.289 90 I C -2.650 173.471 176.117 0.006 0.000 1.026 90 I CA -2.139 59.168 61.300 0.012 0.000 1.078 90 I CB 3.057 41.076 38.000 0.033 0.000 1.249 90 I HN 0.516 nan 8.210 nan 0.000 0.429 91 P HA 0.262 nan 4.420 nan 0.000 0.275 91 P C -1.146 176.145 177.300 -0.015 0.000 1.228 91 P CA -0.183 62.920 63.100 0.005 0.000 0.786 91 P CB 0.552 32.269 31.700 0.028 0.000 0.927 92 L N 3.554 124.739 121.223 -0.063 0.000 2.316 92 L HA 0.393 4.863 4.340 0.217 0.000 0.280 92 L C 1.258 178.007 176.870 -0.201 0.000 1.006 92 L CA -0.650 54.067 54.840 -0.206 0.000 0.836 92 L CB 0.754 42.681 42.059 -0.221 0.000 1.221 92 L HN 0.413 nan 8.230 nan 0.000 0.418 93 F N 0.004 119.817 119.950 -0.227 0.000 2.502 93 F HA 0.081 4.736 4.527 0.213 0.000 0.298 93 F C 0.701 176.395 175.800 -0.177 0.000 1.111 93 F CA -0.015 57.870 58.000 -0.192 0.000 1.445 93 F CB -0.351 38.538 39.000 -0.186 0.000 1.081 93 F HN 0.269 nan 8.300 nan 0.000 0.558 94 T N 4.473 118.585 114.554 -0.736 0.000 2.772 94 T HA 0.354 4.835 4.350 0.217 0.000 0.288 94 T C -2.509 172.020 174.700 -0.285 0.000 0.994 94 T CA -1.482 60.379 62.100 -0.397 0.000 0.951 94 T CB 1.831 70.425 68.868 -0.458 0.000 0.933 94 T HN -0.068 nan 8.240 nan 0.000 0.447 95 P HA 0.247 nan 4.420 nan 0.000 0.277 95 P C -0.920 176.328 177.300 -0.086 0.000 1.271 95 P CA -0.652 62.375 63.100 -0.121 0.000 0.795 95 P CB 0.924 32.562 31.700 -0.103 0.000 1.101 96 Q N 0.077 119.842 119.800 -0.060 0.000 2.695 96 Q HA 0.259 4.730 4.340 0.217 0.000 0.246 96 Q C 0.676 176.655 176.000 -0.034 0.000 0.961 96 Q CA -0.496 55.289 55.803 -0.031 0.000 0.708 96 Q CB 0.119 28.857 28.738 -0.002 0.000 1.282 96 Q HN 0.598 nan 8.270 nan 0.000 0.482 97 C N 0.866 120.139 119.300 -0.045 0.000 2.464 97 C HA 0.385 4.975 4.460 0.217 0.000 0.278 97 C C 1.674 176.642 174.990 -0.036 0.000 1.375 97 C CA 0.817 59.805 59.018 -0.050 0.000 1.761 97 C CB -0.979 26.723 27.740 -0.064 0.000 1.944 97 C HN 1.052 nan 8.230 nan 0.000 0.509 98 G N 0.712 109.499 108.800 -0.022 0.000 2.184 98 G HA2 -0.314 3.777 3.960 0.217 0.000 0.264 98 G HA3 -0.314 3.777 3.960 0.217 0.000 0.264 98 G C 0.811 175.703 174.900 -0.013 0.000 0.975 98 G CA 0.897 45.992 45.100 -0.010 0.000 0.642 98 G HN 0.645 nan 8.290 nan 0.000 0.536 99 K N -0.641 119.745 120.400 -0.024 0.000 2.412 99 K HA 0.286 4.736 4.320 0.217 0.000 0.202 99 K C 1.663 178.250 176.600 -0.021 0.000 1.102 99 K CA 0.399 56.672 56.287 -0.024 0.000 1.027 99 K CB 0.552 33.031 32.500 -0.035 0.000 0.931 99 K HN 0.681 nan 8.250 nan 0.000 0.557 100 C N -0.439 118.846 119.300 -0.025 0.000 2.470 100 C HA 0.368 4.958 4.460 0.217 0.000 0.350 100 C C 1.703 176.691 174.990 -0.004 0.000 1.341 100 C CA -0.809 58.194 59.018 -0.025 0.000 2.440 100 C CB 1.129 28.841 27.740 -0.046 0.000 2.295 100 C HN 0.395 nan 8.230 nan 0.000 0.645 101 R N 0.075 120.575 120.500 -0.001 0.000 2.120 101 R HA -0.037 4.433 4.340 0.217 0.000 0.234 101 R C 1.895 178.225 176.300 0.051 0.000 1.123 101 R CA 1.512 57.627 56.100 0.025 0.000 0.975 101 R CB -0.214 30.097 30.300 0.019 0.000 0.866 101 R HN 0.807 nan 8.270 nan 0.000 0.446 102 V N -0.527 119.399 119.914 0.021 0.000 2.323 102 V HA -0.281 3.969 4.120 0.217 0.000 0.244 102 V C 2.348 178.482 176.094 0.067 0.000 1.041 102 V CA 1.486 63.804 62.300 0.031 0.000 1.025 102 V CB -0.388 31.434 31.823 -0.002 0.000 0.656 102 V HN 0.472 nan 8.190 nan 0.000 0.451 103 C N -0.080 119.241 119.300 0.036 0.000 2.411 103 C HA -0.142 4.448 4.460 0.217 0.000 0.279 103 C C 2.640 177.664 174.990 0.057 0.000 1.288 103 C CA 1.040 60.082 59.018 0.041 0.000 1.764 103 C CB -1.057 26.690 27.740 0.011 0.000 1.974 103 C HN 0.522 nan 8.230 nan 0.000 0.498 104 K N -0.867 119.569 120.400 0.060 0.000 2.418 104 K HA -0.006 4.444 4.320 0.217 0.000 0.195 104 K C 0.862 177.510 176.600 0.080 0.000 1.035 104 K CA 0.147 56.467 56.287 0.054 0.000 1.003 104 K CB -0.092 32.429 32.500 0.036 0.000 0.793 104 K HN 0.593 nan 8.250 nan 0.000 0.494 105 H N 0.845 119.923 119.070 0.014 0.000 2.582 105 H HA 0.067 4.755 4.556 0.219 0.000 0.345 105 H C -2.081 173.260 175.328 0.022 0.000 1.104 105 H CA -1.897 54.161 56.048 0.017 0.000 1.390 105 H CB 1.685 31.458 29.762 0.019 0.000 1.461 105 H HN -0.148 nan 8.280 nan 0.000 0.551 106 P HA -0.081 nan 4.420 nan 0.000 0.223 106 P C 0.745 178.128 177.300 0.137 0.000 1.151 106 P CA 0.977 64.069 63.100 -0.014 0.000 0.787 106 P CB 0.592 32.221 31.700 -0.118 0.000 0.788 107 E N -0.657 119.781 120.200 0.396 0.000 2.244 107 E HA 0.129 4.609 4.350 0.217 0.000 0.196 107 E C 1.418 178.119 176.600 0.168 0.000 0.939 107 E CA 0.326 56.879 56.400 0.254 0.000 0.884 107 E CB -0.725 29.119 29.700 0.241 0.000 0.850 107 E HN 0.102 nan 8.360 nan 0.000 0.481 108 G N 2.585 111.485 108.800 0.166 0.000 2.554 108 G HA2 0.070 4.160 3.960 0.217 0.000 0.238 108 G HA3 0.070 4.160 3.960 0.217 0.000 0.238 108 G C 0.573 175.530 174.900 0.095 0.000 1.259 108 G CA 0.038 45.165 45.100 0.044 0.000 0.843 108 G HN 0.219 nan 8.290 nan 0.000 0.582 109 N N 0.093 118.858 118.700 0.108 0.000 2.067 109 N HA 0.000 4.870 4.740 0.217 0.000 0.227 109 N C -0.122 175.503 175.510 0.191 0.000 1.348 109 N CA -0.437 52.697 53.050 0.140 0.000 0.879 109 N CB 0.308 38.889 38.487 0.156 0.000 1.109 109 N HN 0.285 nan 8.380 nan 0.000 0.501 110 F N 3.559 123.507 119.950 -0.004 0.000 2.652 110 F HA 0.311 4.972 4.527 0.224 0.000 0.352 110 F C 0.565 176.350 175.800 -0.025 0.000 1.259 110 F CA -1.698 56.292 58.000 -0.016 0.000 1.249 110 F CB -0.853 38.136 39.000 -0.017 0.000 1.628 110 F HN 0.120 nan 8.300 nan 0.000 0.654 111 C N 5.795 125.032 119.300 -0.105 0.000 2.611 111 C HA 0.024 4.614 4.460 0.217 0.000 0.416 111 C C 2.016 176.814 174.990 -0.319 0.000 1.366 111 C CA -0.376 58.543 59.018 -0.164 0.000 1.761 111 C CB -0.674 26.997 27.740 -0.115 0.000 2.619 111 C HN 0.879 nan 8.230 nan 0.000 0.606 112 L N 4.187 125.271 121.223 -0.233 0.000 2.362 112 L HA -0.048 4.422 4.340 0.217 0.000 0.219 112 L C 2.209 178.946 176.870 -0.221 0.000 1.134 112 L CA 1.053 55.745 54.840 -0.247 0.000 0.807 112 L CB -0.477 41.493 42.059 -0.148 0.000 0.927 112 L HN 0.698 nan 8.230 nan 0.000 0.447 113 K N 0.759 121.047 120.400 -0.186 0.000 2.487 113 K HA 0.025 4.475 4.320 0.217 0.000 0.192 113 K C 0.283 176.785 176.600 -0.164 0.000 1.027 113 K CA -0.074 56.124 56.287 -0.149 0.000 1.054 113 K CB -0.831 31.599 32.500 -0.116 0.000 0.824 113 K HN 0.510 nan 8.250 nan 0.000 0.510 114 N N 0.901 119.454 118.700 -0.245 0.000 2.374 114 N HA -0.116 4.754 4.740 0.217 0.000 0.241 114 N C 0.006 175.434 175.510 -0.137 0.000 1.262 114 N CA 0.186 53.107 53.050 -0.215 0.000 0.880 114 N CB 0.510 38.772 38.487 -0.375 0.000 1.105 114 N HN -0.192 nan 8.380 nan 0.000 0.438 115 D N 0.625 120.984 120.400 -0.069 0.000 2.525 115 D HA 0.180 4.950 4.640 0.217 0.000 0.229 115 D C 0.445 176.742 176.300 -0.004 0.000 1.202 115 D CA -0.177 53.801 54.000 -0.037 0.000 0.828 115 D CB -0.153 40.628 40.800 -0.032 0.000 1.008 115 D HN 0.622 nan 8.370 nan 0.000 0.493 116 L N -0.887 120.365 121.223 0.048 0.000 2.269 116 L HA 0.123 4.593 4.340 0.217 0.000 0.200 116 L C 2.123 179.081 176.870 0.147 0.000 1.069 116 L CA 0.436 55.350 54.840 0.123 0.000 0.804 116 L CB -0.038 42.203 42.059 0.304 0.000 0.987 116 L HN -0.057 nan 8.230 nan 0.000 0.468 117 S N -0.184 115.627 115.700 0.185 0.000 2.359 117 S HA -0.009 4.592 4.470 0.217 0.000 0.224 117 S C 0.809 175.452 174.600 0.072 0.000 1.035 117 S CA 1.196 59.489 58.200 0.155 0.000 1.018 117 S CB -0.048 63.227 63.200 0.126 0.000 0.876 117 S HN 0.243 nan 8.310 nan 0.000 0.448 118 M N 1.466 121.090 119.600 0.039 0.000 1.956 118 M HA 0.340 4.950 4.480 0.217 0.000 0.256 118 M C -3.154 173.157 176.300 0.019 0.000 0.869 118 M CA -1.642 53.672 55.300 0.024 0.000 0.886 118 M CB 1.237 33.843 32.600 0.011 0.000 1.739 118 M HN -0.138 nan 8.290 nan 0.000 0.381 119 P HA 0.316 nan 4.420 nan 0.000 0.271 119 P C 0.279 177.593 177.300 0.023 0.000 1.220 119 P CA -0.130 62.988 63.100 0.029 0.000 0.768 119 P CB 1.129 32.859 31.700 0.050 0.000 0.848 120 R N 1.989 122.510 120.500 0.035 0.000 2.225 120 R HA 0.200 4.670 4.340 0.217 0.000 0.194 120 R C 1.018 177.384 176.300 0.110 0.000 0.957 120 R CA 0.584 56.716 56.100 0.054 0.000 1.042 120 R CB -0.075 30.255 30.300 0.050 0.000 1.004 120 R HN 0.799 nan 8.270 nan 0.000 0.509 121 G N 2.281 111.162 108.800 0.136 0.000 2.225 121 G HA2 -0.275 3.816 3.960 0.217 0.000 0.264 121 G HA3 -0.275 3.816 3.960 0.217 0.000 0.264 121 G C 0.116 175.228 174.900 0.354 0.000 1.060 121 G CA 0.729 45.992 45.100 0.272 0.000 0.833 121 G HN 0.476 nan 8.290 nan 0.000 0.498 122 T N -3.495 111.149 114.554 0.151 0.000 2.716 122 T HA 0.806 5.286 4.350 0.217 0.000 0.286 122 T C 0.711 175.266 174.700 -0.241 0.000 1.052 122 T CA -1.035 61.060 62.100 -0.008 0.000 1.024 122 T CB 1.585 70.463 68.868 0.016 0.000 1.349 122 T HN 0.218 nan 8.240 nan 0.000 0.525 123 M N 1.222 120.591 119.600 -0.385 0.000 2.114 123 M HA 0.246 4.856 4.480 0.217 0.000 0.293 123 M C 1.629 177.838 176.300 -0.151 0.000 1.201 123 M CA -0.495 54.616 55.300 -0.314 0.000 1.107 123 M CB 0.209 32.617 32.600 -0.320 0.000 1.405 123 M HN 0.686 nan 8.290 nan 0.000 0.486 124 Q N 1.253 120.985 119.800 -0.114 0.000 2.248 124 Q HA -0.191 4.280 4.340 0.217 0.000 0.208 124 Q C 1.090 177.052 176.000 -0.063 0.000 0.984 124 Q CA 1.827 57.583 55.803 -0.079 0.000 0.875 124 Q CB -0.555 28.141 28.738 -0.071 0.000 0.910 124 Q HN 0.738 nan 8.270 nan 0.000 0.433 125 D N -1.448 118.914 120.400 -0.063 0.000 2.349 125 D HA 0.042 4.812 4.640 0.217 0.000 0.224 125 D C 1.013 177.292 176.300 -0.035 0.000 1.029 125 D CA 0.807 54.781 54.000 -0.043 0.000 0.879 125 D CB -0.225 40.555 40.800 -0.035 0.000 0.906 125 D HN 0.255 nan 8.370 nan 0.000 0.528 126 G N -0.101 108.675 108.800 -0.040 0.000 2.143 126 G HA2 -0.244 3.847 3.960 0.217 0.000 0.249 126 G HA3 -0.244 3.847 3.960 0.217 0.000 0.249 126 G C 0.400 175.296 174.900 -0.007 0.000 0.981 126 G CA 0.710 45.801 45.100 -0.015 0.000 0.665 126 G HN 0.857 nan 8.290 nan 0.000 0.528 127 T N -2.649 111.886 114.554 -0.032 0.000 2.927 127 T HA 0.789 5.269 4.350 0.217 0.000 0.286 127 T C -0.055 174.627 174.700 -0.030 0.000 1.040 127 T CA 0.270 62.360 62.100 -0.017 0.000 1.010 127 T CB 2.229 71.087 68.868 -0.017 0.000 1.177 127 T HN 1.189 nan 8.240 nan 0.000 0.546 128 S N -0.819 114.904 115.700 0.039 0.000 2.537 128 S HA 0.482 5.082 4.470 0.217 0.000 0.301 128 S C 0.492 175.173 174.600 0.135 0.000 1.092 128 S CA -0.955 57.357 58.200 0.187 0.000 1.048 128 S CB 1.017 64.338 63.200 0.202 0.000 1.053 128 S HN 0.659 nan 8.310 nan 0.000 0.501 129 R N 1.911 122.515 120.500 0.173 0.000 2.393 129 R HA 0.221 4.692 4.340 0.217 0.000 0.244 129 R C -0.978 175.191 176.300 -0.219 0.000 0.920 129 R CA 0.164 56.192 56.100 -0.120 0.000 1.076 129 R CB -0.273 29.892 30.300 -0.226 0.000 1.119 129 R HN 0.498 nan 8.270 nan 0.000 0.524 130 F N 0.354 120.309 119.950 0.008 0.000 2.436 130 F HA 0.366 5.023 4.527 0.216 0.000 0.340 130 F C 0.523 176.301 175.800 -0.037 0.000 1.113 130 F CA -0.568 57.394 58.000 -0.063 0.000 1.022 130 F CB 1.896 40.790 39.000 -0.177 0.000 1.128 130 F HN -0.336 nan 8.300 nan 0.000 0.466 131 T N 2.234 116.910 114.554 0.204 0.000 2.861 131 T HA 0.469 4.950 4.350 0.217 0.000 0.287 131 T C -1.452 173.316 174.700 0.112 0.000 1.003 131 T CA -0.592 61.582 62.100 0.124 0.000 0.977 131 T CB 1.526 70.452 68.868 0.097 0.000 0.996 131 T HN 0.743 nan 8.240 nan 0.000 0.448 132 C N 4.490 123.862 119.300 0.119 0.000 2.446 132 C HA 0.608 5.198 4.460 0.217 0.000 0.329 132 C C 0.586 175.750 174.990 0.289 0.000 1.166 132 C CA -0.475 58.646 59.018 0.172 0.000 1.341 132 C CB -0.527 27.274 27.740 0.101 0.000 1.970 132 C HN 1.102 nan 8.230 nan 0.000 0.452 133 R N 3.953 124.581 120.500 0.213 0.000 3.531 133 R HA -0.178 4.293 4.340 0.217 0.000 0.280 133 R C 1.148 177.524 176.300 0.127 0.000 1.130 133 R CA 1.084 57.281 56.100 0.161 0.000 0.757 133 R CB -1.841 28.558 30.300 0.164 0.000 1.218 133 R HN 2.012 nan 8.270 nan 0.000 0.454 134 G N -0.387 108.481 108.800 0.113 0.000 2.184 134 G HA2 -0.378 3.712 3.960 0.217 0.000 0.264 134 G HA3 -0.378 3.712 3.960 0.217 0.000 0.264 134 G C 0.034 174.995 174.900 0.100 0.000 0.975 134 G CA 1.026 46.178 45.100 0.088 0.000 0.642 134 G HN 0.387 nan 8.290 nan 0.000 0.536 135 K N 1.432 121.921 120.400 0.149 0.000 2.164 135 K HA 0.512 4.963 4.320 0.217 0.000 0.258 135 K C -2.492 174.178 176.600 0.117 0.000 0.951 135 K CA -2.075 54.305 56.287 0.155 0.000 0.844 135 K CB 2.498 35.153 32.500 0.258 0.000 1.099 135 K HN 0.036 nan 8.250 nan 0.000 0.435 136 P HA 0.134 nan 4.420 nan 0.000 0.276 136 P C -0.698 176.578 177.300 -0.040 0.000 1.230 136 P CA -0.116 62.996 63.100 0.020 0.000 0.776 136 P CB 0.669 32.361 31.700 -0.014 0.000 0.888 137 I N 3.206 123.754 120.570 -0.036 0.000 2.493 137 I HA 0.302 4.602 4.170 0.217 0.000 0.298 137 I C 1.223 177.319 176.117 -0.035 0.000 0.998 137 I CA -0.950 60.290 61.300 -0.099 0.000 1.137 137 I CB 0.523 38.418 38.000 -0.176 0.000 1.310 137 I HN 0.380 nan 8.210 nan 0.000 0.445 138 H N 4.420 123.542 119.070 0.087 0.000 2.690 138 H HA 0.255 4.942 4.556 0.218 0.000 0.365 138 H C 0.006 175.476 175.328 0.236 0.000 1.142 138 H CA 0.129 56.295 56.048 0.196 0.000 1.417 138 H CB 0.906 30.759 29.762 0.151 0.000 1.446 138 H HN 0.469 nan 8.280 nan 0.000 0.599 139 H N 0.793 120.094 119.070 0.384 0.000 2.509 139 H HA 0.107 4.793 4.556 0.217 0.000 0.359 139 H C -0.637 174.906 175.328 0.358 0.000 1.253 139 H CA -0.201 56.075 56.048 0.380 0.000 1.373 139 H CB 1.250 31.174 29.762 0.270 0.000 1.555 139 H HN 0.327 nan 8.280 nan 0.000 0.586 140 F N 1.813 121.914 119.950 0.252 0.000 2.499 140 F HA 0.191 4.848 4.527 0.217 0.000 0.333 140 F C 0.014 175.884 175.800 0.116 0.000 1.138 140 F CA -0.975 57.104 58.000 0.131 0.000 0.945 140 F CB 0.079 39.118 39.000 0.066 0.000 1.181 140 F HN 0.567 nan 8.300 nan 0.000 0.435 141 L N 6.082 127.096 121.223 -0.348 0.000 3.839 141 L HA -0.272 4.198 4.340 0.217 0.000 0.416 141 L C 1.154 177.978 176.870 -0.078 0.000 1.195 141 L CA 0.829 55.488 54.840 -0.301 0.000 0.946 141 L CB -2.096 39.652 42.059 -0.518 0.000 1.891 141 L HN 1.193 nan 8.230 nan 0.000 0.963 142 G N -1.174 107.631 108.800 0.009 0.000 2.168 142 G HA2 -0.371 3.720 3.960 0.217 0.000 0.257 142 G HA3 -0.371 3.720 3.960 0.217 0.000 0.257 142 G C 0.647 175.600 174.900 0.090 0.000 0.997 142 G CA 1.379 46.497 45.100 0.031 0.000 0.708 142 G HN 0.743 nan 8.290 nan 0.000 0.520 143 T N -4.803 109.833 114.554 0.137 0.000 3.361 143 T HA 0.493 4.973 4.350 0.217 0.000 0.241 143 T C 1.052 175.880 174.700 0.213 0.000 0.998 143 T CA 1.086 63.274 62.100 0.146 0.000 1.215 143 T CB 0.247 69.186 68.868 0.118 0.000 1.196 143 T HN 1.399 nan 8.240 nan 0.000 0.376 144 S N 2.004 117.840 115.700 0.227 0.000 3.391 144 S HA -0.113 4.487 4.470 0.217 0.000 0.458 144 S C 0.796 175.463 174.600 0.113 0.000 0.812 144 S CA 0.660 58.980 58.200 0.200 0.000 1.366 144 S CB -1.487 61.908 63.200 0.325 0.000 0.943 144 S HN 1.112 nan 8.310 nan 0.000 0.680 145 T N -1.976 112.581 114.554 0.005 0.000 3.069 145 T HA 0.282 4.762 4.350 0.217 0.000 0.252 145 T C 0.404 175.206 174.700 0.170 0.000 1.053 145 T CA -0.101 62.011 62.100 0.020 0.000 0.964 145 T CB -0.100 68.774 68.868 0.009 0.000 1.005 145 T HN 0.356 nan 8.240 nan 0.000 0.532 146 F N 3.011 123.029 119.950 0.113 0.000 2.705 146 F HA 0.664 5.322 4.527 0.217 0.000 0.355 146 F C 0.783 176.664 175.800 0.134 0.000 1.172 146 F CA -1.432 56.690 58.000 0.204 0.000 1.332 146 F CB -1.168 37.893 39.000 0.101 0.000 1.621 146 F HN 0.174 nan 8.300 nan 0.000 0.605 147 S N -0.610 115.149 115.700 0.098 0.000 2.537 147 S HA 0.284 4.884 4.470 0.217 0.000 0.270 147 S C 0.606 174.999 174.600 -0.345 0.000 1.142 147 S CA -0.511 57.669 58.200 -0.033 0.000 0.870 147 S CB 1.449 64.642 63.200 -0.011 0.000 1.112 147 S HN 0.379 nan 8.310 nan 0.000 0.466 148 Q N 0.863 120.528 119.800 -0.225 0.000 2.224 148 Q HA 0.033 4.503 4.340 0.217 0.000 0.203 148 Q C -0.732 174.873 176.000 -0.658 0.000 0.970 148 Q CA 1.288 56.793 55.803 -0.498 0.000 0.865 148 Q CB 0.098 28.777 28.738 -0.098 0.000 0.922 148 Q HN 0.638 nan 8.270 nan 0.000 0.445 149 Y N -1.563 118.652 120.300 -0.142 0.000 2.457 149 Y HA 0.406 5.086 4.550 0.217 0.000 0.343 149 Y C -0.118 175.816 175.900 0.057 0.000 0.994 149 Y CA -0.748 57.313 58.100 -0.064 0.000 1.031 149 Y CB 2.469 40.923 38.460 -0.010 0.000 1.246 149 Y HN -0.317 nan 8.280 nan 0.000 0.449 150 T N 1.507 116.168 114.554 0.177 0.000 2.865 150 T HA 0.799 5.279 4.350 0.217 0.000 0.294 150 T C -1.884 172.865 174.700 0.081 0.000 1.119 150 T CA -0.553 61.675 62.100 0.214 0.000 1.007 150 T CB 1.286 70.289 68.868 0.226 0.000 1.225 150 T HN 0.336 nan 8.240 nan 0.000 0.515 151 V N 3.079 122.993 119.914 -0.000 0.000 2.588 151 V HA 0.766 5.016 4.120 0.217 0.000 0.304 151 V C -0.192 175.918 176.094 0.026 0.000 1.042 151 V CA -0.643 61.648 62.300 -0.015 0.000 0.877 151 V CB 1.386 33.160 31.823 -0.082 0.000 0.996 151 V HN 0.868 nan 8.190 nan 0.000 0.425 152 V N 0.361 120.283 119.914 0.013 0.000 2.962 152 V HA 0.683 4.933 4.120 0.217 0.000 0.313 152 V C -0.525 175.560 176.094 -0.016 0.000 1.099 152 V CA -0.847 61.458 62.300 0.008 0.000 0.971 152 V CB 2.223 34.060 31.823 0.024 0.000 1.028 152 V HN 0.728 nan 8.190 nan 0.000 0.430 153 D N 1.845 122.227 120.400 -0.030 0.000 2.372 153 D HA 0.089 4.859 4.640 0.217 0.000 0.243 153 D C 0.928 177.222 176.300 -0.008 0.000 1.121 153 D CA 0.463 54.449 54.000 -0.023 0.000 0.898 153 D CB 2.005 42.779 40.800 -0.043 0.000 1.202 153 D HN 0.947 nan 8.370 nan 0.000 0.428 154 E N 1.491 121.699 120.200 0.014 0.000 2.130 154 E HA -0.210 4.270 4.350 0.217 0.000 0.196 154 E C 1.970 178.567 176.600 -0.005 0.000 0.998 154 E CA 1.036 57.447 56.400 0.018 0.000 0.806 154 E CB -0.071 29.662 29.700 0.056 0.000 0.738 154 E HN 0.624 nan 8.360 nan 0.000 0.459 155 I N -1.746 118.812 120.570 -0.021 0.000 3.083 155 I HA -0.049 4.251 4.170 0.217 0.000 0.273 155 I C 1.086 177.175 176.117 -0.046 0.000 1.297 155 I CA 0.837 62.115 61.300 -0.037 0.000 1.452 155 I CB 0.222 38.191 38.000 -0.053 0.000 1.078 155 I HN -0.123 nan 8.210 nan 0.000 0.484 156 S N 0.484 116.159 115.700 -0.042 0.000 2.588 156 S HA 0.429 5.030 4.470 0.217 0.000 0.245 156 S C -0.068 174.509 174.600 -0.037 0.000 1.021 156 S CA -0.317 57.852 58.200 -0.052 0.000 1.006 156 S CB 0.554 63.727 63.200 -0.046 0.000 0.830 156 S HN 0.311 nan 8.310 nan 0.000 0.468 157 V N 1.086 120.984 119.914 -0.026 0.000 2.971 157 V HA 0.884 5.134 4.120 0.217 0.000 0.309 157 V C -1.690 174.399 176.094 -0.009 0.000 1.130 157 V CA -0.675 61.615 62.300 -0.015 0.000 0.964 157 V CB 1.962 33.782 31.823 -0.006 0.000 1.029 157 V HN 0.233 nan 8.190 nan 0.000 0.427 158 A N 5.274 128.092 122.820 -0.003 0.000 2.356 158 A HA 0.711 5.161 4.320 0.217 0.000 0.310 158 A C -0.635 176.954 177.584 0.009 0.000 1.075 158 A CA -0.751 51.289 52.037 0.006 0.000 0.746 158 A CB 1.384 20.392 19.000 0.014 0.000 1.221 158 A HN 0.893 nan 8.150 nan 0.000 0.443 159 K N 2.892 123.298 120.400 0.009 0.000 2.322 159 K HA 0.509 4.960 4.320 0.217 0.000 0.283 159 K C -0.355 176.253 176.600 0.012 0.000 1.042 159 K CA -0.131 56.161 56.287 0.009 0.000 0.958 159 K CB 0.237 32.742 32.500 0.008 0.000 0.984 159 K HN 0.725 nan 8.250 nan 0.000 0.473 160 I N -0.718 119.860 120.570 0.012 0.000 3.206 160 I HA 0.368 4.668 4.170 0.217 0.000 0.313 160 I C -0.367 175.757 176.117 0.013 0.000 1.103 160 I CA -1.212 60.097 61.300 0.016 0.000 0.985 160 I CB 1.383 39.395 38.000 0.020 0.000 1.240 160 I HN 0.480 nan 8.210 nan 0.000 0.464 161 D N 2.133 122.542 120.400 0.016 0.000 2.581 161 D HA 0.007 4.777 4.640 0.217 0.000 0.238 161 D C 1.222 177.528 176.300 0.010 0.000 1.145 161 D CA 0.850 54.857 54.000 0.012 0.000 0.866 161 D CB 1.536 42.345 40.800 0.015 0.000 1.151 161 D HN 0.742 nan 8.370 nan 0.000 0.500 162 A N 3.978 126.801 122.820 0.005 0.000 2.084 162 A HA -0.100 4.350 4.320 0.217 0.000 0.221 162 A C 1.817 179.404 177.584 0.004 0.000 1.161 162 A CA 1.889 53.929 52.037 0.004 0.000 0.653 162 A CB -0.150 18.851 19.000 0.001 0.000 0.802 162 A HN 0.616 nan 8.150 nan 0.000 0.457 163 A N -0.556 122.267 122.820 0.004 0.000 2.387 163 A HA 0.470 4.920 4.320 0.217 0.000 0.234 163 A C 0.869 178.463 177.584 0.017 0.000 1.253 163 A CA 0.176 52.215 52.037 0.004 0.000 0.894 163 A CB -0.215 18.781 19.000 -0.006 0.000 0.963 163 A HN 0.288 nan 8.150 nan 0.000 0.508 164 S N 2.566 118.282 115.700 0.028 0.000 2.560 164 S HA 0.305 4.905 4.470 0.217 0.000 0.284 164 S C -2.603 172.029 174.600 0.052 0.000 1.327 164 S CA -0.463 57.770 58.200 0.055 0.000 1.055 164 S CB 0.197 63.425 63.200 0.046 0.000 0.868 164 S HN 0.316 nan 8.310 nan 0.000 0.506 165 P HA 0.215 nan 4.420 nan 0.000 0.273 165 P C 0.398 177.714 177.300 0.027 0.000 1.428 165 P CA -0.202 62.937 63.100 0.065 0.000 0.995 165 P CB 0.110 31.880 31.700 0.116 0.000 1.286 166 L N 2.359 123.592 121.223 0.016 0.000 2.191 166 L HA -0.158 4.312 4.340 0.217 0.000 0.212 166 L C 2.278 179.149 176.870 0.002 0.000 1.103 166 L CA 1.299 56.141 54.840 0.003 0.000 0.769 166 L CB -0.654 41.409 42.059 0.006 0.000 0.908 166 L HN 0.372 nan 8.230 nan 0.000 0.438 167 E N 0.854 121.061 120.200 0.011 0.000 2.478 167 E HA -0.167 4.313 4.350 0.217 0.000 0.198 167 E C 1.375 177.968 176.600 -0.012 0.000 1.046 167 E CA 0.875 57.283 56.400 0.015 0.000 0.870 167 E CB 0.166 29.881 29.700 0.025 0.000 0.818 167 E HN 0.505 nan 8.360 nan 0.000 0.527 168 K N 0.400 120.771 120.400 -0.049 0.000 2.273 168 K HA 0.059 4.509 4.320 0.217 0.000 0.206 168 K C 2.163 178.617 176.600 -0.243 0.000 1.072 168 K CA 0.841 57.047 56.287 -0.135 0.000 0.953 168 K CB 0.284 32.701 32.500 -0.139 0.000 1.043 168 K HN 0.073 nan 8.250 nan 0.000 0.477 169 V N 0.855 120.615 119.914 -0.257 0.000 3.241 169 V HA -0.182 4.069 4.120 0.217 0.000 0.269 169 V C 2.219 178.251 176.094 -0.103 0.000 1.151 169 V CA 1.309 63.450 62.300 -0.265 0.000 1.158 169 V CB -1.717 29.994 31.823 -0.186 0.000 0.764 169 V HN 0.446 nan 8.190 nan 0.000 0.508 170 C N -0.466 118.803 119.300 -0.052 0.000 2.409 170 C HA -0.012 4.578 4.460 0.217 0.000 0.284 170 C C 2.378 177.388 174.990 0.033 0.000 1.354 170 C CA 0.445 59.466 59.018 0.006 0.000 1.787 170 C CB -2.008 25.747 27.740 0.025 0.000 1.900 170 C HN 0.586 nan 8.230 nan 0.000 0.520 171 L N 0.400 121.625 121.223 0.004 0.000 2.376 171 L HA 0.026 4.496 4.340 0.217 0.000 0.219 171 L C 2.581 179.547 176.870 0.160 0.000 1.133 171 L CA 1.119 55.999 54.840 0.068 0.000 0.816 171 L CB -0.468 41.612 42.059 0.036 0.000 0.933 171 L HN 0.334 nan 8.230 nan 0.000 0.449 172 I N -0.092 120.548 120.570 0.116 0.000 2.830 172 I HA -0.118 4.182 4.170 0.217 0.000 0.263 172 I C 2.394 178.708 176.117 0.327 0.000 1.230 172 I CA 0.868 62.288 61.300 0.200 0.000 1.480 172 I CB -0.365 37.694 38.000 0.099 0.000 1.095 172 I HN 0.220 nan 8.210 nan 0.000 0.455 173 G N -0.813 108.149 108.800 0.270 0.000 2.534 173 G HA2 -0.157 3.933 3.960 0.217 0.000 0.217 173 G HA3 -0.157 3.933 3.960 0.217 0.000 0.217 173 G C 1.144 176.337 174.900 0.488 0.000 1.128 173 G CA 0.900 46.175 45.100 0.293 0.000 0.784 173 G HN 0.486 nan 8.290 nan 0.000 0.542 174 C N -2.453 117.166 119.300 0.532 0.000 3.292 174 C HA 0.482 5.073 4.460 0.217 0.000 0.171 174 C C 2.886 178.162 174.990 0.476 0.000 2.630 174 C CA 1.516 60.932 59.018 0.663 0.000 0.971 174 C CB -0.380 27.603 27.740 0.405 0.000 1.277 174 C HN 0.369 nan 8.230 nan 0.000 0.698 175 G N 0.838 109.811 108.800 0.288 0.000 2.599 175 G HA2 -0.290 3.800 3.960 0.217 0.000 0.219 175 G HA3 -0.290 3.800 3.960 0.217 0.000 0.219 175 G C 1.363 176.359 174.900 0.161 0.000 1.193 175 G CA 1.746 46.967 45.100 0.202 0.000 0.778 175 G HN 0.663 nan 8.290 nan 0.000 0.589 176 F N 1.978 121.959 119.950 0.052 0.000 2.102 176 F HA -0.051 4.609 4.527 0.222 0.000 0.298 176 F C 2.921 178.696 175.800 -0.042 0.000 1.105 176 F CA 2.011 59.990 58.000 -0.036 0.000 1.239 176 F CB -0.362 38.555 39.000 -0.138 0.000 0.991 176 F HN 0.161 nan 8.300 nan 0.000 0.474 177 S N -0.360 115.285 115.700 -0.092 0.000 2.383 177 S HA -0.160 4.440 4.470 0.217 0.000 0.227 177 S C 1.937 176.415 174.600 -0.203 0.000 1.026 177 S CA 1.590 59.639 58.200 -0.250 0.000 0.981 177 S CB -0.682 62.291 63.200 -0.378 0.000 0.818 177 S HN 0.483 nan 8.310 nan 0.000 0.472 178 T N 1.661 116.162 114.554 -0.090 0.000 2.684 178 T HA -0.076 4.405 4.350 0.217 0.000 0.267 178 T C 2.050 176.698 174.700 -0.088 0.000 1.036 178 T CA 1.492 63.590 62.100 -0.003 0.000 1.148 178 T CB -0.833 68.148 68.868 0.190 0.000 0.863 178 T HN 0.553 nan 8.240 nan 0.000 0.436 179 G N -0.510 108.211 108.800 -0.131 0.000 2.404 179 G HA2 -0.188 3.903 3.960 0.217 0.000 0.215 179 G HA3 -0.188 3.903 3.960 0.217 0.000 0.215 179 G C 1.384 176.120 174.900 -0.272 0.000 1.174 179 G CA 0.497 45.491 45.100 -0.176 0.000 0.780 179 G HN 0.478 nan 8.290 nan 0.000 0.537 180 Y N 1.797 121.751 120.300 -0.578 0.000 2.097 180 Y HA -0.082 4.600 4.550 0.220 0.000 0.282 180 Y C 2.873 178.559 175.900 -0.357 0.000 1.152 180 Y CA 1.886 59.636 58.100 -0.583 0.000 1.136 180 Y CB -0.500 37.283 38.460 -1.128 0.000 0.975 180 Y HN 0.145 nan 8.280 nan 0.000 0.498 181 G N -1.628 107.053 108.800 -0.199 0.000 2.422 181 G HA2 -0.220 3.870 3.960 0.217 0.000 0.218 181 G HA3 -0.220 3.870 3.960 0.217 0.000 0.218 181 G C 1.812 176.453 174.900 -0.431 0.000 1.140 181 G CA 1.000 45.751 45.100 -0.582 0.000 0.775 181 G HN 0.433 nan 8.290 nan 0.000 0.545 182 S N 0.972 116.512 115.700 -0.265 0.000 2.400 182 S HA -0.049 4.552 4.470 0.217 0.000 0.232 182 S C 2.681 177.292 174.600 0.019 0.000 1.025 182 S CA 1.253 59.403 58.200 -0.084 0.000 0.993 182 S CB -0.242 62.978 63.200 0.033 0.000 0.808 182 S HN 0.604 nan 8.310 nan 0.000 0.478 183 A N 1.149 123.843 122.820 -0.211 0.000 1.843 183 A HA 0.050 4.500 4.320 0.217 0.000 0.213 183 A C 2.407 179.831 177.584 -0.267 0.000 1.202 183 A CA 1.403 53.295 52.037 -0.242 0.000 0.607 183 A CB -0.834 17.874 19.000 -0.487 0.000 0.847 183 A HN 0.543 nan 8.150 nan 0.000 0.445 184 V N -2.368 117.319 119.914 -0.377 0.000 3.052 184 V HA 0.128 4.379 4.120 0.217 0.000 0.254 184 V C 1.814 177.759 176.094 -0.248 0.000 1.100 184 V CA 2.300 64.403 62.300 -0.328 0.000 1.112 184 V CB -0.271 31.323 31.823 -0.382 0.000 0.738 184 V HN 0.532 nan 8.190 nan 0.000 0.469 185 K N -0.540 119.685 120.400 -0.293 0.000 2.367 185 K HA 0.244 4.695 4.320 0.217 0.000 0.198 185 K C 1.748 178.237 176.600 -0.184 0.000 1.132 185 K CA 0.944 57.073 56.287 -0.263 0.000 0.941 185 K CB 0.916 33.144 32.500 -0.454 0.000 1.052 185 K HN 0.319 nan 8.250 nan 0.000 0.507 186 V N 1.091 120.902 119.914 -0.172 0.000 2.326 186 V HA 0.015 4.265 4.120 0.217 0.000 0.238 186 V C 2.283 178.358 176.094 -0.031 0.000 1.038 186 V CA 1.839 64.087 62.300 -0.087 0.000 1.032 186 V CB -0.157 31.625 31.823 -0.068 0.000 0.675 186 V HN 0.401 nan 8.190 nan 0.000 0.467 187 A N -1.168 121.649 122.820 -0.004 0.000 2.014 187 A HA -0.094 4.356 4.320 0.217 0.000 0.218 187 A C 1.248 178.779 177.584 -0.089 0.000 1.163 187 A CA 0.933 52.974 52.037 0.008 0.000 0.652 187 A CB -0.410 18.610 19.000 0.032 0.000 0.808 187 A HN 0.593 nan 8.150 nan 0.000 0.449 188 K N -0.709 119.593 120.400 -0.164 0.000 3.257 188 K HA -0.116 4.334 4.320 0.217 0.000 0.270 188 K C -0.451 175.910 176.600 -0.398 0.000 0.984 188 K CA 0.312 56.485 56.287 -0.189 0.000 0.739 188 K CB -1.998 30.464 32.500 -0.064 0.000 1.351 188 K HN 0.265 nan 8.250 nan 0.000 0.463 189 V N 1.488 121.000 119.914 -0.670 0.000 2.720 189 V HA -0.087 4.163 4.120 0.217 0.000 0.307 189 V C 1.343 177.181 176.094 -0.426 0.000 1.071 189 V CA 1.041 62.711 62.300 -1.051 0.000 1.199 189 V CB 0.728 32.172 31.823 -0.632 0.000 0.900 189 V HN 0.536 nan 8.190 nan 0.000 0.494 190 T N 2.780 117.223 114.554 -0.186 0.000 2.943 190 T HA 0.445 4.925 4.350 0.217 0.000 0.284 190 T C -0.281 174.441 174.700 0.037 0.000 1.015 190 T CA -0.766 61.344 62.100 0.016 0.000 1.042 190 T CB 1.331 70.287 68.868 0.148 0.000 1.055 190 T HN 0.664 nan 8.240 nan 0.000 0.500 191 Q N -0.019 119.796 119.800 0.024 0.000 2.330 191 Q HA 0.382 4.852 4.340 0.217 0.000 0.279 191 Q C 1.390 177.418 176.000 0.046 0.000 1.024 191 Q CA 1.180 56.998 55.803 0.026 0.000 0.900 191 Q CB -0.124 28.624 28.738 0.016 0.000 1.221 191 Q HN 1.281 nan 8.270 nan 0.000 0.396 192 G N 2.264 111.092 108.800 0.047 0.000 2.162 192 G HA2 -0.316 3.774 3.960 0.217 0.000 0.260 192 G HA3 -0.316 3.774 3.960 0.217 0.000 0.260 192 G C 0.065 175.011 174.900 0.077 0.000 0.976 192 G CA 0.444 45.574 45.100 0.050 0.000 0.655 192 G HN 0.858 nan 8.290 nan 0.000 0.533 193 S N -0.705 115.068 115.700 0.123 0.000 2.614 193 S HA 0.670 5.270 4.470 0.217 0.000 0.265 193 S C 0.166 174.867 174.600 0.169 0.000 1.303 193 S CA 0.437 58.751 58.200 0.190 0.000 1.000 193 S CB 1.810 65.250 63.200 0.399 0.000 0.935 193 S HN 0.518 nan 8.310 nan 0.000 0.551 194 T N 1.627 116.282 114.554 0.169 0.000 2.749 194 T HA 0.501 4.981 4.350 0.217 0.000 0.287 194 T C -0.477 174.349 174.700 0.209 0.000 0.970 194 T CA -0.421 61.763 62.100 0.140 0.000 0.980 194 T CB -0.095 68.822 68.868 0.083 0.000 0.924 194 T HN 0.755 nan 8.240 nan 0.000 0.456 195 C N 2.996 122.424 119.300 0.212 0.000 2.493 195 C HA 0.921 5.511 4.460 0.217 0.000 0.326 195 C C 0.475 175.580 174.990 0.193 0.000 1.200 195 C CA -0.869 58.322 59.018 0.289 0.000 1.739 195 C CB 0.664 28.592 27.740 0.313 0.000 2.300 195 C HN 0.996 nan 8.230 nan 0.000 0.500 196 A N 2.083 125.050 122.820 0.245 0.000 2.330 196 A HA 0.787 5.237 4.320 0.217 0.000 0.313 196 A C -1.060 176.697 177.584 0.288 0.000 1.124 196 A CA -0.295 51.833 52.037 0.152 0.000 0.774 196 A CB 0.836 19.893 19.000 0.096 0.000 1.198 196 A HN 0.752 nan 8.150 nan 0.000 0.465 197 V N 2.863 122.844 119.914 0.111 0.000 2.349 197 V HA 0.349 4.599 4.120 0.217 0.000 0.284 197 V C -1.116 175.013 176.094 0.059 0.000 1.014 197 V CA -0.297 62.114 62.300 0.184 0.000 0.826 197 V CB 0.448 32.308 31.823 0.061 0.000 1.009 197 V HN 0.694 nan 8.190 nan 0.000 0.431 198 F N 3.106 123.139 119.950 0.140 0.000 2.413 198 F HA 0.663 5.324 4.527 0.224 0.000 0.359 198 F C 1.058 176.924 175.800 0.110 0.000 1.122 198 F CA 0.120 58.188 58.000 0.113 0.000 1.160 198 F CB 1.053 40.115 39.000 0.103 0.000 1.146 198 F HN 0.774 nan 8.300 nan 0.000 0.514 199 G N 4.295 113.224 108.800 0.216 0.000 3.445 199 G HA2 -0.116 3.974 3.960 0.217 0.000 0.686 199 G HA3 -0.116 3.974 3.960 0.217 0.000 0.686 199 G C -0.739 174.238 174.900 0.129 0.000 1.113 199 G CA -1.080 44.123 45.100 0.171 0.000 0.974 199 G HN 0.681 nan 8.290 nan 0.000 0.492 200 L N 2.575 123.870 121.223 0.121 0.000 3.154 200 L HA 0.439 4.909 4.340 0.217 0.000 0.266 200 L C 1.581 178.507 176.870 0.093 0.000 1.300 200 L CA 0.064 54.970 54.840 0.110 0.000 1.028 200 L CB 0.194 42.344 42.059 0.152 0.000 1.412 200 L HN 0.729 nan 8.230 nan 0.000 0.564 201 G N -0.526 108.325 108.800 0.086 0.000 2.510 201 G HA2 0.331 4.421 3.960 0.217 0.000 0.280 201 G HA3 0.331 4.421 3.960 0.217 0.000 0.280 201 G C 1.065 176.009 174.900 0.074 0.000 1.386 201 G CA 0.224 45.369 45.100 0.075 0.000 1.047 201 G HN 0.231 nan 8.290 nan 0.000 0.527 202 G N -1.336 107.508 108.800 0.073 0.000 2.442 202 G HA2 -0.160 3.930 3.960 0.217 0.000 0.219 202 G HA3 -0.160 3.930 3.960 0.217 0.000 0.219 202 G C 1.589 176.537 174.900 0.080 0.000 1.141 202 G CA 1.526 46.674 45.100 0.080 0.000 0.763 202 G HN 0.409 nan 8.290 nan 0.000 0.554 203 V N 1.301 121.259 119.914 0.073 0.000 2.379 203 V HA 0.018 4.268 4.120 0.217 0.000 0.245 203 V C 3.140 179.248 176.094 0.024 0.000 1.044 203 V CA 1.769 64.102 62.300 0.056 0.000 1.036 203 V CB -1.031 30.836 31.823 0.073 0.000 0.664 203 V HN 0.420 nan 8.190 nan 0.000 0.453 204 G N 0.214 109.040 108.800 0.043 0.000 2.440 204 G HA2 -0.226 3.864 3.960 0.217 0.000 0.218 204 G HA3 -0.226 3.864 3.960 0.217 0.000 0.218 204 G C 1.595 176.498 174.900 0.005 0.000 1.154 204 G CA 1.039 46.156 45.100 0.029 0.000 0.767 204 G HN 0.469 nan 8.290 nan 0.000 0.552 205 L N 0.850 122.096 121.223 0.039 0.000 2.083 205 L HA -0.075 4.396 4.340 0.217 0.000 0.209 205 L C 3.134 180.031 176.870 0.046 0.000 1.083 205 L CA 1.215 56.085 54.840 0.050 0.000 0.752 205 L CB -0.292 41.815 42.059 0.080 0.000 0.899 205 L HN 0.165 nan 8.230 nan 0.000 0.433 206 S N -0.666 115.053 115.700 0.032 0.000 2.402 206 S HA -0.108 4.492 4.470 0.217 0.000 0.229 206 S C 2.069 176.602 174.600 -0.112 0.000 1.021 206 S CA 0.889 59.084 58.200 -0.008 0.000 0.974 206 S CB -0.163 62.975 63.200 -0.103 0.000 0.800 206 S HN 0.155 nan 8.310 nan 0.000 0.484 207 V N 2.277 122.083 119.914 -0.179 0.000 2.287 207 V HA -0.187 4.063 4.120 0.217 0.000 0.248 207 V C 2.089 177.991 176.094 -0.320 0.000 1.053 207 V CA 1.576 63.659 62.300 -0.361 0.000 1.027 207 V CB -0.654 30.886 31.823 -0.471 0.000 0.646 207 V HN 0.447 nan 8.190 nan 0.000 0.447 208 I N -0.796 119.671 120.570 -0.172 0.000 2.163 208 I HA -0.336 3.964 4.170 0.217 0.000 0.243 208 I C 2.531 178.619 176.117 -0.048 0.000 1.085 208 I CA 1.936 63.176 61.300 -0.100 0.000 1.347 208 I CB -0.281 37.700 38.000 -0.031 0.000 1.044 208 I HN 0.280 nan 8.210 nan 0.000 0.408 209 M N 0.049 119.668 119.600 0.032 0.000 2.108 209 M HA -0.156 4.454 4.480 0.217 0.000 0.261 209 M C 2.348 178.708 176.300 0.099 0.000 1.066 209 M CA 2.086 57.478 55.300 0.154 0.000 1.107 209 M CB -0.848 31.953 32.600 0.336 0.000 1.356 209 M HN 0.383 nan 8.290 nan 0.000 0.406 210 G N -0.565 108.155 108.800 -0.133 0.000 2.418 210 G HA2 -0.199 3.892 3.960 0.217 0.000 0.217 210 G HA3 -0.199 3.892 3.960 0.217 0.000 0.217 210 G C 1.495 176.176 174.900 -0.364 0.000 1.158 210 G CA 1.001 45.747 45.100 -0.588 0.000 0.771 210 G HN 0.472 nan 8.290 nan 0.000 0.545 211 C N 0.060 119.193 119.300 -0.277 0.000 2.429 211 C HA 0.047 4.637 4.460 0.217 0.000 0.277 211 C C 2.729 177.660 174.990 -0.099 0.000 1.262 211 C CA 1.177 60.080 59.018 -0.191 0.000 1.733 211 C CB -0.621 27.029 27.740 -0.148 0.000 2.010 211 C HN 0.577 nan 8.230 nan 0.000 0.483 212 K N 1.251 121.617 120.400 -0.057 0.000 2.026 212 K HA -0.140 4.311 4.320 0.217 0.000 0.208 212 K C 2.122 178.727 176.600 0.008 0.000 1.048 212 K CA 1.678 57.964 56.287 -0.002 0.000 0.929 212 K CB -0.338 32.182 32.500 0.034 0.000 0.713 212 K HN 0.388 nan 8.250 nan 0.000 0.439 213 A N 0.797 123.626 122.820 0.014 0.000 1.972 213 A HA -0.071 4.379 4.320 0.217 0.000 0.219 213 A C 2.138 179.711 177.584 -0.019 0.000 1.169 213 A CA 1.763 53.824 52.037 0.040 0.000 0.635 213 A CB -0.620 18.447 19.000 0.111 0.000 0.810 213 A HN 0.481 nan 8.150 nan 0.000 0.446 214 A N -1.747 121.019 122.820 -0.090 0.000 2.238 214 A HA 0.409 4.859 4.320 0.217 0.000 0.208 214 A C 1.714 179.268 177.584 -0.051 0.000 1.177 214 A CA 1.148 53.127 52.037 -0.098 0.000 0.804 214 A CB -0.991 17.903 19.000 -0.176 0.000 0.823 214 A HN 1.896 nan 8.150 nan 0.000 0.482 215 G N -1.729 107.057 108.800 -0.023 0.000 2.136 215 G HA2 0.092 4.183 3.960 0.217 0.000 0.242 215 G HA3 0.092 4.183 3.960 0.217 0.000 0.242 215 G C 0.439 175.344 174.900 0.009 0.000 0.989 215 G CA 0.276 45.376 45.100 -0.001 0.000 0.682 215 G HN 1.614 nan 8.290 nan 0.000 0.522 216 A N -0.339 122.484 122.820 0.004 0.000 2.520 216 A HA 0.704 5.155 4.320 0.217 0.000 0.235 216 A C 1.632 179.239 177.584 0.038 0.000 1.065 216 A CA 1.146 53.205 52.037 0.036 0.000 0.764 216 A CB 0.456 19.479 19.000 0.040 0.000 1.002 216 A HN 1.808 nan 8.150 nan 0.000 0.502 217 A N 2.641 125.491 122.820 0.051 0.000 1.997 217 A HA 0.241 4.691 4.320 0.217 0.000 0.212 217 A C 1.123 178.728 177.584 0.034 0.000 1.178 217 A CA 0.616 52.676 52.037 0.038 0.000 0.698 217 A CB 0.127 19.150 19.000 0.038 0.000 0.842 217 A HN 0.771 nan 8.150 nan 0.000 0.458 218 R N -0.777 119.750 120.500 0.045 0.000 2.575 218 R HA 0.686 5.156 4.340 0.217 0.000 0.293 218 R C -1.753 174.574 176.300 0.044 0.000 0.983 218 R CA -0.302 55.819 56.100 0.035 0.000 0.887 218 R CB 1.859 32.177 30.300 0.030 0.000 1.184 218 R HN 0.211 nan 8.270 nan 0.000 0.445 219 I N 4.580 125.163 120.570 0.021 0.000 2.476 219 I HA 0.351 4.651 4.170 0.217 0.000 0.281 219 I C -0.536 175.570 176.117 -0.019 0.000 1.040 219 I CA -0.487 60.822 61.300 0.017 0.000 1.094 219 I CB 1.701 39.705 38.000 0.005 0.000 1.219 219 I HN 0.441 nan 8.210 nan 0.000 0.450 220 I N 5.356 125.910 120.570 -0.026 0.000 2.307 220 I HA 0.373 4.673 4.170 0.217 0.000 0.289 220 I C 0.944 176.984 176.117 -0.129 0.000 1.021 220 I CA -0.313 60.935 61.300 -0.087 0.000 1.224 220 I CB 1.282 39.225 38.000 -0.095 0.000 1.376 220 I HN 0.600 nan 8.210 nan 0.000 0.470 221 G N 5.775 114.480 108.800 -0.160 0.000 2.390 221 G HA2 0.504 4.595 3.960 0.217 0.000 0.270 221 G HA3 0.504 4.595 3.960 0.217 0.000 0.270 221 G C -0.563 174.203 174.900 -0.225 0.000 1.211 221 G CA -0.218 44.790 45.100 -0.153 0.000 0.842 221 G HN 0.371 nan 8.290 nan 0.000 0.519 222 V N 3.285 123.075 119.914 -0.207 0.000 2.444 222 V HA 0.548 4.798 4.120 0.217 0.000 0.294 222 V C -0.774 175.343 176.094 0.038 0.000 1.022 222 V CA -0.682 61.490 62.300 -0.214 0.000 0.850 222 V CB 1.700 33.109 31.823 -0.690 0.000 0.992 222 V HN 0.818 nan 8.190 nan 0.000 0.426 223 D N 2.455 122.990 120.400 0.224 0.000 2.717 223 D HA 0.348 5.118 4.640 0.217 0.000 0.223 223 D C 0.380 176.812 176.300 0.220 0.000 1.240 223 D CA -0.456 53.689 54.000 0.241 0.000 0.801 223 D CB 2.504 43.466 40.800 0.271 0.000 1.556 223 D HN 0.452 nan 8.370 nan 0.000 0.462 224 I N -0.176 120.470 120.570 0.128 0.000 3.578 224 I HA 0.231 4.531 4.170 0.217 0.000 0.295 224 I C 0.635 176.750 176.117 -0.003 0.000 1.280 224 I CA 0.010 61.361 61.300 0.086 0.000 1.347 224 I CB -0.148 37.900 38.000 0.080 0.000 1.051 224 I HN -0.019 nan 8.210 nan 0.000 0.460 225 N N 2.749 121.412 118.700 -0.062 0.000 2.546 225 N HA 0.107 4.977 4.740 0.217 0.000 0.238 225 N C 0.937 176.190 175.510 -0.428 0.000 0.984 225 N CA -0.466 52.491 53.050 -0.155 0.000 0.935 225 N CB 0.950 39.389 38.487 -0.082 0.000 1.122 225 N HN 0.398 nan 8.380 nan 0.000 0.510 226 K N 1.838 121.915 120.400 -0.538 0.000 2.360 226 K HA -0.091 4.359 4.320 0.217 0.000 0.201 226 K C -0.088 176.091 176.600 -0.701 0.000 1.046 226 K CA 1.042 56.716 56.287 -1.021 0.000 0.945 226 K CB 0.216 32.415 32.500 -0.501 0.000 0.750 226 K HN 0.228 nan 8.250 nan 0.000 0.464 227 D N 1.157 121.345 120.400 -0.353 0.000 2.263 227 D HA -0.088 4.682 4.640 0.217 0.000 0.208 227 D C 1.591 177.813 176.300 -0.130 0.000 0.971 227 D CA 0.654 54.546 54.000 -0.181 0.000 0.867 227 D CB 0.086 40.827 40.800 -0.099 0.000 0.929 227 D HN 0.225 nan 8.370 nan 0.000 0.492 228 R N -0.136 120.254 120.500 -0.182 0.000 2.240 228 R HA 0.026 4.496 4.340 0.217 0.000 0.203 228 R C 1.757 178.164 176.300 0.177 0.000 1.011 228 R CA 0.100 56.200 56.100 0.001 0.000 1.007 228 R CB -0.533 29.795 30.300 0.047 0.000 0.911 228 R HN 0.245 nan 8.270 nan 0.000 0.468 229 F N 1.305 121.267 119.950 0.021 0.000 2.134 229 F HA -0.067 4.589 4.527 0.216 0.000 0.299 229 F C 2.534 178.344 175.800 0.018 0.000 1.097 229 F CA 0.506 58.517 58.000 0.018 0.000 1.264 229 F CB -1.374 37.635 39.000 0.016 0.000 1.001 229 F HN 0.030 nan 8.300 nan 0.000 0.479 230 A N 0.061 123.007 122.820 0.210 0.000 1.883 230 A HA -0.284 4.166 4.320 0.217 0.000 0.217 230 A C 2.257 179.899 177.584 0.096 0.000 1.186 230 A CA 2.322 54.433 52.037 0.122 0.000 0.624 230 A CB -0.769 18.279 19.000 0.079 0.000 0.822 230 A HN 0.244 nan 8.150 nan 0.000 0.444 231 K N 0.116 120.571 120.400 0.092 0.000 2.097 231 K HA 0.069 4.519 4.320 0.217 0.000 0.205 231 K C 1.950 178.600 176.600 0.083 0.000 1.050 231 K CA 1.598 57.931 56.287 0.077 0.000 0.938 231 K CB -0.622 31.920 32.500 0.069 0.000 0.718 231 K HN 0.327 nan 8.250 nan 0.000 0.442 232 A N 0.969 123.851 122.820 0.104 0.000 1.902 232 A HA -0.189 4.262 4.320 0.217 0.000 0.217 232 A C 1.913 179.530 177.584 0.055 0.000 1.181 232 A CA 1.914 54.002 52.037 0.084 0.000 0.623 232 A CB -0.436 18.627 19.000 0.105 0.000 0.818 232 A HN 0.401 nan 8.150 nan 0.000 0.443 233 K N -0.365 120.069 120.400 0.057 0.000 2.103 233 K HA -0.099 4.351 4.320 0.217 0.000 0.204 233 K C 1.903 178.527 176.600 0.041 0.000 1.052 233 K CA 1.357 57.666 56.287 0.035 0.000 0.945 233 K CB -0.148 32.371 32.500 0.032 0.000 0.722 233 K HN 0.601 nan 8.250 nan 0.000 0.443 234 E N 0.638 120.868 120.200 0.051 0.000 2.110 234 E HA -0.150 4.330 4.350 0.217 0.000 0.193 234 E C 1.806 178.439 176.600 0.055 0.000 0.988 234 E CA 1.555 57.985 56.400 0.049 0.000 0.804 234 E CB 0.015 29.745 29.700 0.050 0.000 0.745 234 E HN 0.237 nan 8.360 nan 0.000 0.458 235 V N -3.407 116.544 119.914 0.062 0.000 3.623 235 V HA 0.382 4.632 4.120 0.217 0.000 0.271 235 V C 1.129 177.260 176.094 0.062 0.000 1.248 235 V CA 0.763 63.107 62.300 0.074 0.000 1.156 235 V CB 0.270 32.147 31.823 0.090 0.000 0.870 235 V HN 0.298 nan 8.190 nan 0.000 0.453 236 G N -0.713 108.113 108.800 0.044 0.000 2.613 236 G HA2 0.106 4.196 3.960 0.217 0.000 0.199 236 G HA3 0.106 4.196 3.960 0.217 0.000 0.199 236 G C 0.388 175.296 174.900 0.014 0.000 0.991 236 G CA -0.025 45.094 45.100 0.032 0.000 0.756 236 G HN 1.350 nan 8.290 nan 0.000 0.515 237 A N 1.011 123.835 122.820 0.008 0.000 2.477 237 A HA 0.602 5.052 4.320 0.217 0.000 0.246 237 A C 1.587 179.159 177.584 -0.020 0.000 1.078 237 A CA 1.489 53.517 52.037 -0.015 0.000 0.770 237 A CB 0.358 19.339 19.000 -0.031 0.000 1.011 237 A HN 1.221 nan 8.150 nan 0.000 0.494 238 T N -0.357 114.181 114.554 -0.027 0.000 3.051 238 T HA 0.279 4.759 4.350 0.217 0.000 0.255 238 T C 0.267 174.941 174.700 -0.043 0.000 1.085 238 T CA 0.863 62.950 62.100 -0.022 0.000 1.109 238 T CB -0.180 68.682 68.868 -0.010 0.000 0.921 238 T HN 0.743 nan 8.240 nan 0.000 0.488 239 E N -0.856 119.298 120.200 -0.077 0.000 2.375 239 E HA 0.607 5.087 4.350 0.217 0.000 0.280 239 E C -1.792 174.679 176.600 -0.215 0.000 0.972 239 E CA -0.955 55.375 56.400 -0.116 0.000 0.782 239 E CB 1.977 31.625 29.700 -0.086 0.000 1.229 239 E HN 0.138 nan 8.360 nan 0.000 0.439 240 C N 1.526 120.613 119.300 -0.355 0.000 2.547 240 C HA 0.778 5.368 4.460 0.217 0.000 0.313 240 C C -0.705 173.904 174.990 -0.636 0.000 1.191 240 C CA -0.703 57.895 59.018 -0.700 0.000 1.474 240 C CB 1.082 27.980 27.740 -1.404 0.000 2.081 240 C HN 0.577 nan 8.230 nan 0.000 0.476 241 V N 1.382 121.019 119.914 -0.461 0.000 2.656 241 V HA 0.679 4.929 4.120 0.217 0.000 0.307 241 V C -0.801 175.376 176.094 0.138 0.000 1.051 241 V CA -0.404 61.841 62.300 -0.092 0.000 0.893 241 V CB 1.900 33.717 31.823 -0.010 0.000 0.999 241 V HN 0.813 nan 8.190 nan 0.000 0.426 242 N N 4.968 123.887 118.700 0.364 0.000 2.485 242 N HA 0.518 5.388 4.740 0.217 0.000 0.243 242 N C -1.864 173.861 175.510 0.358 0.000 0.987 242 N CA -2.353 50.927 53.050 0.384 0.000 0.940 242 N CB 1.919 40.618 38.487 0.353 0.000 1.122 242 N HN 0.423 nan 8.380 nan 0.000 0.509 243 P HA -0.150 nan 4.420 nan 0.000 0.218 243 P C 0.623 178.090 177.300 0.278 0.000 1.146 243 P CA 1.383 64.635 63.100 0.254 0.000 0.813 243 P CB 0.322 32.120 31.700 0.163 0.000 0.778 244 Q N -0.944 118.974 119.800 0.196 0.000 2.364 244 Q HA -0.122 4.348 4.340 0.217 0.000 0.207 244 Q C 1.007 177.065 176.000 0.097 0.000 0.970 244 Q CA 0.837 56.718 55.803 0.129 0.000 0.888 244 Q CB -0.442 28.347 28.738 0.086 0.000 0.951 244 Q HN 0.322 nan 8.270 nan 0.000 0.469 245 D N -0.776 119.677 120.400 0.088 0.000 2.355 245 D HA -0.017 4.753 4.640 0.217 0.000 0.218 245 D C -0.515 175.623 176.300 -0.270 0.000 1.004 245 D CA 0.698 54.615 54.000 -0.138 0.000 0.880 245 D CB 0.220 40.837 40.800 -0.305 0.000 0.911 245 D HN 0.174 nan 8.370 nan 0.000 0.528 246 Y N -0.223 120.098 120.300 0.035 0.000 2.468 246 Y HA 0.326 5.008 4.550 0.220 0.000 0.342 246 Y C 1.373 177.288 175.900 0.025 0.000 1.021 246 Y CA -0.876 57.240 58.100 0.027 0.000 1.079 246 Y CB 1.656 40.133 38.460 0.027 0.000 1.226 246 Y HN -0.407 nan 8.280 nan 0.000 0.460 247 K N 1.138 121.640 120.400 0.170 0.000 2.426 247 K HA 0.046 4.496 4.320 0.217 0.000 0.193 247 K C -0.077 176.583 176.600 0.100 0.000 1.028 247 K CA 0.329 56.679 56.287 0.104 0.000 1.047 247 K CB 0.257 32.795 32.500 0.065 0.000 0.821 247 K HN 0.528 nan 8.250 nan 0.000 0.513 248 K N 1.097 121.574 120.400 0.128 0.000 2.208 248 K HA 0.404 4.854 4.320 0.217 0.000 0.247 248 K C -2.995 173.631 176.600 0.045 0.000 0.953 248 K CA -2.371 53.957 56.287 0.068 0.000 0.837 248 K CB 1.125 33.654 32.500 0.050 0.000 1.131 248 K HN -0.343 nan 8.250 nan 0.000 0.431 249 P HA -0.017 nan 4.420 nan 0.000 0.267 249 P C 0.493 177.775 177.300 -0.030 0.000 1.200 249 P CA -0.360 62.745 63.100 0.009 0.000 0.772 249 P CB 0.348 32.049 31.700 0.001 0.000 0.855 250 I N 1.968 122.528 120.570 -0.017 0.000 2.567 250 I HA -0.243 4.057 4.170 0.217 0.000 0.257 250 I C 2.066 178.166 176.117 -0.028 0.000 1.184 250 I CA 1.429 62.688 61.300 -0.067 0.000 1.451 250 I CB -0.624 37.390 38.000 0.023 0.000 1.089 250 I HN 0.346 nan 8.210 nan 0.000 0.441 251 Q N 0.050 119.856 119.800 0.010 0.000 2.167 251 Q HA -0.219 4.251 4.340 0.217 0.000 0.202 251 Q C 1.726 177.702 176.000 -0.040 0.000 0.970 251 Q CA 1.621 57.425 55.803 0.003 0.000 0.855 251 Q CB -0.794 27.927 28.738 -0.029 0.000 0.911 251 Q HN 0.593 nan 8.270 nan 0.000 0.438 252 E N 0.935 121.103 120.200 -0.053 0.000 2.051 252 E HA -0.111 4.369 4.350 0.217 0.000 0.192 252 E C 2.317 178.870 176.600 -0.079 0.000 0.991 252 E CA 1.360 57.726 56.400 -0.057 0.000 0.799 252 E CB -0.052 29.624 29.700 -0.041 0.000 0.748 252 E HN 0.147 nan 8.360 nan 0.000 0.449 253 V N 1.776 121.609 119.914 -0.136 0.000 2.287 253 V HA -0.278 3.972 4.120 0.217 0.000 0.248 253 V C 2.383 178.389 176.094 -0.147 0.000 1.053 253 V CA 1.631 63.809 62.300 -0.204 0.000 1.027 253 V CB -0.471 31.046 31.823 -0.511 0.000 0.646 253 V HN 0.258 nan 8.190 nan 0.000 0.447 254 L N -0.590 120.558 121.223 -0.125 0.000 2.093 254 L HA -0.151 4.319 4.340 0.217 0.000 0.208 254 L C 2.602 179.439 176.870 -0.055 0.000 1.085 254 L CA 1.791 56.583 54.840 -0.081 0.000 0.755 254 L CB -0.860 41.178 42.059 -0.036 0.000 0.904 254 L HN 0.356 nan 8.230 nan 0.000 0.435 255 T N -0.834 113.687 114.554 -0.055 0.000 2.777 255 T HA -0.175 4.305 4.350 0.217 0.000 0.266 255 T C 1.744 176.415 174.700 -0.047 0.000 1.040 255 T CA 1.246 63.313 62.100 -0.056 0.000 1.141 255 T CB -0.089 68.741 68.868 -0.063 0.000 0.868 255 T HN 0.378 nan 8.240 nan 0.000 0.444 256 E N 0.672 120.845 120.200 -0.044 0.000 2.072 256 E HA -0.022 4.458 4.350 0.217 0.000 0.191 256 E C 2.204 178.789 176.600 -0.024 0.000 0.985 256 E CA 0.941 57.323 56.400 -0.030 0.000 0.801 256 E CB -0.183 29.504 29.700 -0.022 0.000 0.750 256 E HN 0.478 nan 8.360 nan 0.000 0.452 257 M N 0.429 120.010 119.600 -0.032 0.000 2.213 257 M HA -0.105 4.505 4.480 0.217 0.000 0.263 257 M C 2.015 178.305 176.300 -0.017 0.000 1.062 257 M CA 1.237 56.523 55.300 -0.023 0.000 1.105 257 M CB 0.003 32.581 32.600 -0.037 0.000 1.385 257 M HN 0.024 nan 8.290 nan 0.000 0.417 258 S N -0.950 114.737 115.700 -0.021 0.000 2.582 258 S HA 0.147 4.748 4.470 0.217 0.000 0.234 258 S C 0.275 174.869 174.600 -0.010 0.000 0.961 258 S CA -0.539 57.654 58.200 -0.011 0.000 0.953 258 S CB -0.363 62.828 63.200 -0.014 0.000 0.800 258 S HN 0.485 nan 8.310 nan 0.000 0.471 259 N N 1.469 120.161 118.700 -0.013 0.000 2.725 259 N HA -0.178 4.693 4.740 0.217 0.000 0.251 259 N C 0.736 176.234 175.510 -0.021 0.000 1.031 259 N CA 1.074 54.117 53.050 -0.011 0.000 0.720 259 N CB -1.664 36.824 38.487 0.000 0.000 0.930 259 N HN 1.067 nan 8.380 nan 0.000 0.543 260 G N -2.082 106.694 108.800 -0.040 0.000 2.227 260 G HA2 0.314 4.404 3.960 0.217 0.000 0.168 260 G HA3 0.314 4.404 3.960 0.217 0.000 0.168 260 G C 0.278 175.115 174.900 -0.105 0.000 1.006 260 G CA 0.330 45.390 45.100 -0.066 0.000 0.684 260 G HN 1.446 nan 8.290 nan 0.000 0.489 261 G N -1.747 107.000 108.800 -0.090 0.000 2.453 261 G HA2 0.519 4.609 3.960 0.217 0.000 0.665 261 G HA3 0.519 4.609 3.960 0.217 0.000 0.665 261 G C -0.057 174.788 174.900 -0.091 0.000 1.411 261 G CA 0.188 45.218 45.100 -0.116 0.000 0.889 261 G HN 1.871 nan 8.290 nan 0.000 0.651 262 V N -0.768 119.102 119.914 -0.073 0.000 3.133 262 V HA 0.575 4.825 4.120 0.217 0.000 0.305 262 V C 1.062 177.097 176.094 -0.099 0.000 1.084 262 V CA 0.681 62.958 62.300 -0.037 0.000 1.089 262 V CB 1.513 33.347 31.823 0.019 0.000 1.073 262 V HN 0.720 nan 8.190 nan 0.000 0.477 263 D N 0.779 121.126 120.400 -0.088 0.000 2.162 263 D HA 0.089 4.859 4.640 0.217 0.000 0.203 263 D C -0.130 175.666 176.300 -0.839 0.000 0.967 263 D CA 1.852 55.642 54.000 -0.350 0.000 0.840 263 D CB 0.131 40.770 40.800 -0.269 0.000 0.972 263 D HN 0.561 nan 8.370 nan 0.000 0.482 264 F N 0.088 120.052 119.950 0.024 0.000 2.573 264 F HA 0.228 4.878 4.527 0.205 0.000 0.316 264 F C -0.050 175.695 175.800 -0.091 0.000 1.148 264 F CA -1.016 56.938 58.000 -0.076 0.000 0.940 264 F CB 2.064 41.074 39.000 0.017 0.000 1.214 264 F HN -0.321 nan 8.300 nan 0.000 0.448 265 S N 1.774 117.399 115.700 -0.125 0.000 2.566 265 S HA 0.881 5.481 4.470 0.217 0.000 0.298 265 S C -1.362 173.057 174.600 -0.302 0.000 1.083 265 S CA -0.683 57.517 58.200 0.000 0.000 0.978 265 S CB 1.769 65.032 63.200 0.105 0.000 1.073 265 S HN 0.326 nan 8.310 nan 0.000 0.491 266 F N 0.637 120.734 119.950 0.245 0.000 2.539 266 F HA 0.476 5.148 4.527 0.243 0.000 0.318 266 F C 0.208 176.142 175.800 0.224 0.000 1.135 266 F CA -0.612 57.501 58.000 0.190 0.000 0.915 266 F CB 1.969 41.054 39.000 0.141 0.000 1.176 266 F HN 0.607 nan 8.300 nan 0.000 0.440 267 E N 3.125 123.484 120.200 0.266 0.000 2.081 267 E HA 0.396 4.876 4.350 0.217 0.000 0.281 267 E C -0.855 175.866 176.600 0.201 0.000 0.986 267 E CA -0.139 56.371 56.400 0.184 0.000 0.796 267 E CB 1.535 31.273 29.700 0.063 0.000 1.085 267 E HN 0.506 nan 8.360 nan 0.000 0.398 268 V N 6.521 126.568 119.914 0.222 0.000 2.727 268 V HA 0.241 4.491 4.120 0.217 0.000 0.336 268 V C 0.786 176.966 176.094 0.143 0.000 1.228 268 V CA -0.065 62.335 62.300 0.166 0.000 1.270 268 V CB -0.426 31.491 31.823 0.156 0.000 1.486 268 V HN 0.618 nan 8.190 nan 0.000 0.638 269 I N 0.440 121.088 120.570 0.131 0.000 3.878 269 I HA 0.540 4.840 4.170 0.217 0.000 0.273 269 I C 1.643 177.810 176.117 0.084 0.000 1.165 269 I CA 0.775 62.143 61.300 0.113 0.000 1.360 269 I CB 0.677 38.755 38.000 0.129 0.000 1.539 269 I HN 0.453 nan 8.210 nan 0.000 0.447 270 G N 2.361 111.203 108.800 0.071 0.000 2.181 270 G HA2 -0.145 3.946 3.960 0.217 0.000 0.152 270 G HA3 -0.145 3.946 3.960 0.217 0.000 0.152 270 G C -0.109 174.817 174.900 0.042 0.000 1.026 270 G CA -0.603 44.527 45.100 0.050 0.000 0.699 270 G HN 0.200 nan 8.290 nan 0.000 0.497 271 R N -0.541 119.985 120.500 0.043 0.000 2.562 271 R HA 0.630 5.101 4.340 0.217 0.000 0.298 271 R C 1.608 177.925 176.300 0.028 0.000 0.961 271 R CA -0.918 55.204 56.100 0.037 0.000 0.881 271 R CB 1.158 31.485 30.300 0.046 0.000 1.159 271 R HN 0.107 nan 8.270 nan 0.000 0.450 272 L N 1.736 122.975 121.223 0.026 0.000 2.046 272 L HA -0.234 4.236 4.340 0.217 0.000 0.208 272 L C 1.912 178.799 176.870 0.029 0.000 1.077 272 L CA 1.396 56.254 54.840 0.030 0.000 0.747 272 L CB -0.395 41.680 42.059 0.026 0.000 0.896 272 L HN 0.748 nan 8.230 nan 0.000 0.432 273 D N -0.580 119.831 120.400 0.019 0.000 2.144 273 D HA -0.195 4.576 4.640 0.217 0.000 0.199 273 D C 1.892 178.174 176.300 -0.030 0.000 0.984 273 D CA 1.968 55.971 54.000 0.004 0.000 0.834 273 D CB -0.791 40.017 40.800 0.013 0.000 0.955 273 D HN 0.387 nan 8.370 nan 0.000 0.465 274 T N -2.132 112.401 114.554 -0.035 0.000 3.023 274 T HA 0.047 4.527 4.350 0.217 0.000 0.266 274 T C 2.216 176.791 174.700 -0.208 0.000 1.093 274 T CA 0.503 62.522 62.100 -0.134 0.000 1.129 274 T CB -0.369 68.466 68.868 -0.055 0.000 0.899 274 T HN 0.058 nan 8.240 nan 0.000 0.491 275 M N 0.948 120.515 119.600 -0.054 0.000 2.086 275 M HA -0.033 4.577 4.480 0.217 0.000 0.261 275 M C 2.416 178.737 176.300 0.035 0.000 1.067 275 M CA 1.339 56.669 55.300 0.051 0.000 1.116 275 M CB -0.489 32.213 32.600 0.171 0.000 1.348 275 M HN 0.139 nan 8.290 nan 0.000 0.407 276 V N -0.503 119.411 119.914 0.001 0.000 2.358 276 V HA -0.215 4.035 4.120 0.217 0.000 0.246 276 V C 2.283 178.247 176.094 -0.217 0.000 1.047 276 V CA 2.075 64.311 62.300 -0.107 0.000 1.035 276 V CB -1.040 30.749 31.823 -0.056 0.000 0.658 276 V HN 0.488 nan 8.190 nan 0.000 0.452 277 T N 0.561 114.990 114.554 -0.209 0.000 2.708 277 T HA -0.169 4.311 4.350 0.217 0.000 0.266 277 T C 2.087 176.566 174.700 -0.368 0.000 1.037 277 T CA 1.730 63.689 62.100 -0.235 0.000 1.146 277 T CB -0.415 68.341 68.868 -0.187 0.000 0.865 277 T HN 0.568 nan 8.240 nan 0.000 0.435 278 A N 1.129 123.573 122.820 -0.627 0.000 1.933 278 A HA -0.030 4.420 4.320 0.217 0.000 0.218 278 A C 2.227 179.628 177.584 -0.305 0.000 1.175 278 A CA 1.325 52.994 52.037 -0.612 0.000 0.628 278 A CB -0.779 17.828 19.000 -0.654 0.000 0.814 278 A HN 0.423 nan 8.150 nan 0.000 0.444 279 L N 0.056 121.051 121.223 -0.381 0.000 2.017 279 L HA -0.113 4.357 4.340 0.217 0.000 0.208 279 L C 2.486 179.124 176.870 -0.385 0.000 1.073 279 L CA 2.682 57.202 54.840 -0.535 0.000 0.745 279 L CB -0.671 40.767 42.059 -1.035 0.000 0.894 279 L HN 0.283 nan 8.230 nan 0.000 0.432 280 S N -0.989 114.521 115.700 -0.317 0.000 2.399 280 S HA -0.207 4.393 4.470 0.217 0.000 0.231 280 S C 2.098 176.598 174.600 -0.167 0.000 1.022 280 S CA 1.245 59.307 58.200 -0.230 0.000 0.983 280 S CB -1.009 62.083 63.200 -0.181 0.000 0.803 280 S HN 0.825 nan 8.310 nan 0.000 0.480 281 C N 2.036 121.264 119.300 -0.120 0.000 2.491 281 C HA 0.252 4.843 4.460 0.217 0.000 0.277 281 C C 1.588 176.529 174.990 -0.082 0.000 1.455 281 C CA -1.288 57.698 59.018 -0.052 0.000 1.758 281 C CB -2.467 25.320 27.740 0.079 0.000 1.745 281 C HN 0.677 nan 8.230 nan 0.000 0.558 282 C N 0.756 119.972 119.300 -0.140 0.000 2.534 282 C HA 0.418 5.008 4.460 0.217 0.000 0.385 282 C C 0.616 175.463 174.990 -0.238 0.000 1.264 282 C CA -0.657 58.254 59.018 -0.178 0.000 2.342 282 C CB 0.099 27.718 27.740 -0.201 0.000 2.564 282 C HN 0.664 nan 8.230 nan 0.000 0.603 283 Q N 1.915 121.531 119.800 -0.307 0.000 2.283 283 Q HA -0.024 4.446 4.340 0.217 0.000 0.301 283 Q C 1.453 177.189 176.000 -0.440 0.000 1.063 283 Q CA 1.059 56.595 55.803 -0.444 0.000 0.952 283 Q CB 0.663 28.957 28.738 -0.740 0.000 1.166 283 Q HN 1.039 nan 8.270 nan 0.000 0.381 284 E N 3.225 123.220 120.200 -0.341 0.000 2.204 284 E HA -0.189 4.291 4.350 0.217 0.000 0.195 284 E C 0.948 177.403 176.600 -0.242 0.000 0.990 284 E CA 1.329 57.575 56.400 -0.256 0.000 0.821 284 E CB 0.008 29.596 29.700 -0.188 0.000 0.750 284 E HN 0.577 nan 8.360 nan 0.000 0.477 285 A N 0.384 123.014 122.820 -0.317 0.000 1.997 285 A HA 0.058 4.508 4.320 0.217 0.000 0.212 285 A C 1.209 178.739 177.584 -0.089 0.000 1.178 285 A CA 0.720 52.648 52.037 -0.181 0.000 0.698 285 A CB -0.174 18.759 19.000 -0.112 0.000 0.842 285 A HN 0.561 nan 8.150 nan 0.000 0.458 286 Y N -3.230 117.005 120.300 -0.108 0.000 2.729 286 Y HA 0.509 5.186 4.550 0.211 0.000 0.266 286 Y C 0.689 176.474 175.900 -0.193 0.000 1.064 286 Y CA -1.140 56.885 58.100 -0.125 0.000 1.251 286 Y CB -0.819 37.575 38.460 -0.110 0.000 1.379 286 Y HN 0.098 nan 8.280 nan 0.000 0.569 287 G N 1.401 110.048 108.800 -0.256 0.000 2.554 287 G HA2 0.444 4.534 3.960 0.217 0.000 0.238 287 G HA3 0.444 4.534 3.960 0.217 0.000 0.238 287 G C -0.992 173.780 174.900 -0.212 0.000 1.259 287 G CA -0.038 44.901 45.100 -0.268 0.000 0.843 287 G HN 0.125 nan 8.290 nan 0.000 0.582 288 V N 0.307 120.063 119.914 -0.265 0.000 2.638 288 V HA 0.606 4.856 4.120 0.217 0.000 0.306 288 V C -0.088 175.928 176.094 -0.130 0.000 1.052 288 V CA -0.722 61.501 62.300 -0.127 0.000 0.885 288 V CB 1.943 33.762 31.823 -0.007 0.000 0.999 288 V HN 0.819 nan 8.190 nan 0.000 0.424 289 S N 3.335 118.990 115.700 -0.075 0.000 2.532 289 S HA 0.784 5.384 4.470 0.217 0.000 0.299 289 S C -1.025 173.609 174.600 0.057 0.000 1.105 289 S CA -0.430 57.725 58.200 -0.076 0.000 1.018 289 S CB 1.603 64.740 63.200 -0.105 0.000 1.021 289 S HN 0.481 nan 8.310 nan 0.000 0.483 290 V N 6.277 126.130 119.914 -0.102 0.000 2.417 290 V HA 0.493 4.744 4.120 0.217 0.000 0.291 290 V C -0.198 175.942 176.094 0.076 0.000 1.024 290 V CA -0.673 61.617 62.300 -0.016 0.000 0.861 290 V CB 1.464 33.246 31.823 -0.067 0.000 0.985 290 V HN 0.825 nan 8.190 nan 0.000 0.436 291 I N 4.864 125.458 120.570 0.040 0.000 2.352 291 I HA 0.223 4.523 4.170 0.217 0.000 0.290 291 I C 0.711 176.846 176.117 0.031 0.000 1.036 291 I CA 0.119 61.432 61.300 0.022 0.000 1.336 291 I CB 1.475 39.411 38.000 -0.107 0.000 1.407 291 I HN 0.423 nan 8.210 nan 0.000 0.497 292 V N 5.059 125.021 119.914 0.080 0.000 3.219 292 V HA 0.172 4.422 4.120 0.217 0.000 0.240 292 V C 1.279 177.409 176.094 0.061 0.000 1.222 292 V CA 0.179 62.526 62.300 0.079 0.000 1.181 292 V CB 0.144 32.041 31.823 0.123 0.000 0.941 292 V HN 0.840 nan 8.190 nan 0.000 0.471 293 G N 0.968 109.808 108.800 0.067 0.000 2.432 293 G HA2 0.360 4.450 3.960 0.217 0.000 0.239 293 G HA3 0.360 4.450 3.960 0.217 0.000 0.239 293 G C -0.408 174.507 174.900 0.025 0.000 1.291 293 G CA 0.056 45.190 45.100 0.057 0.000 0.863 293 G HN 0.109 nan 8.290 nan 0.000 0.560 294 V N 5.775 125.703 119.914 0.024 0.000 2.432 294 V HA 0.244 4.495 4.120 0.217 0.000 0.271 294 V C -1.262 174.838 176.094 0.010 0.000 1.046 294 V CA -1.144 61.159 62.300 0.005 0.000 0.945 294 V CB 1.282 33.109 31.823 0.007 0.000 0.992 294 V HN 0.709 nan 8.190 nan 0.000 0.471 295 P HA 0.345 nan 4.420 nan 0.000 0.276 295 P C -2.782 174.522 177.300 0.006 0.000 1.252 295 P CA -1.908 61.192 63.100 -0.000 0.000 0.802 295 P CB 0.292 31.980 31.700 -0.019 0.000 1.035 296 P HA 0.098 nan 4.420 nan 0.000 0.271 296 P C -0.281 177.024 177.300 0.008 0.000 1.216 296 P CA 0.202 63.310 63.100 0.013 0.000 0.776 296 P CB -0.058 31.651 31.700 0.015 0.000 0.881 297 D N 1.894 122.300 120.400 0.010 0.000 2.531 297 D HA -0.009 4.761 4.640 0.217 0.000 0.239 297 D C 0.096 176.399 176.300 0.005 0.000 1.144 297 D CA 1.039 55.044 54.000 0.008 0.000 0.869 297 D CB -0.136 40.672 40.800 0.012 0.000 1.160 297 D HN 0.315 nan 8.370 nan 0.000 0.484 298 S N 0.933 116.634 115.700 0.001 0.000 3.561 298 S HA -0.238 4.362 4.470 0.217 0.000 0.318 298 S C -0.290 174.310 174.600 -0.001 0.000 1.181 298 S CA 0.459 58.658 58.200 -0.000 0.000 0.916 298 S CB -1.372 61.830 63.200 0.003 0.000 0.966 298 S HN 0.721 nan 8.310 nan 0.000 0.550 299 Q N 0.720 120.519 119.800 -0.002 0.000 2.293 299 Q HA 0.399 4.870 4.340 0.217 0.000 0.261 299 Q C -0.085 175.913 176.000 -0.004 0.000 0.960 299 Q CA -0.353 55.450 55.803 0.000 0.000 0.882 299 Q CB 1.114 29.854 28.738 0.004 0.000 1.275 299 Q HN 0.421 nan 8.270 nan 0.000 0.445 300 N N 1.890 120.589 118.700 -0.000 0.000 2.509 300 N HA 0.331 5.201 4.740 0.217 0.000 0.287 300 N C -0.748 174.768 175.510 0.010 0.000 1.121 300 N CA -0.498 52.552 53.050 -0.001 0.000 0.977 300 N CB 0.907 39.395 38.487 0.002 0.000 1.167 300 N HN 0.294 nan 8.380 nan 0.000 0.476 301 L N -0.371 120.862 121.223 0.018 0.000 2.387 301 L HA 0.634 5.104 4.340 0.217 0.000 0.266 301 L C 0.245 177.147 176.870 0.053 0.000 1.059 301 L CA -0.520 54.346 54.840 0.044 0.000 0.801 301 L CB 1.205 43.311 42.059 0.079 0.000 1.223 301 L HN 0.292 nan 8.230 nan 0.000 0.456 302 S N 2.118 117.848 115.700 0.051 0.000 2.454 302 S HA 0.902 5.502 4.470 0.217 0.000 0.306 302 S C -0.559 174.068 174.600 0.045 0.000 1.100 302 S CA -0.611 57.614 58.200 0.041 0.000 1.087 302 S CB 0.710 63.923 63.200 0.022 0.000 1.019 302 S HN 0.942 nan 8.310 nan 0.000 0.480 303 M N 3.007 122.634 119.600 0.045 0.000 2.520 303 M HA 0.561 5.171 4.480 0.217 0.000 0.280 303 M C -1.357 174.942 176.300 -0.001 0.000 1.232 303 M CA -0.718 54.594 55.300 0.019 0.000 0.892 303 M CB 1.266 33.900 32.600 0.056 0.000 1.728 303 M HN 0.413 nan 8.290 nan 0.000 0.475 304 N N 2.946 121.623 118.700 -0.038 0.000 2.408 304 N HA 0.405 5.275 4.740 0.217 0.000 0.257 304 N C -1.975 173.505 175.510 -0.049 0.000 1.064 304 N CA -1.768 51.258 53.050 -0.040 0.000 0.952 304 N CB 1.242 39.697 38.487 -0.052 0.000 1.093 304 N HN 0.600 nan 8.380 nan 0.000 0.490 305 P HA -0.096 nan 4.420 nan 0.000 0.228 305 P C 1.344 178.620 177.300 -0.040 0.000 1.151 305 P CA 0.703 63.792 63.100 -0.018 0.000 0.770 305 P CB 0.264 31.967 31.700 0.004 0.000 0.786 306 M N -0.906 118.664 119.600 -0.049 0.000 2.358 306 M HA -0.058 4.553 4.480 0.217 0.000 0.264 306 M C 2.112 178.362 176.300 -0.084 0.000 1.064 306 M CA 1.040 56.306 55.300 -0.057 0.000 1.093 306 M CB -1.339 31.230 32.600 -0.053 0.000 1.401 306 M HN 0.043 nan 8.290 nan 0.000 0.440 307 L N -0.572 120.584 121.223 -0.112 0.000 2.131 307 L HA -0.199 4.271 4.340 0.217 0.000 0.210 307 L C 2.277 179.052 176.870 -0.158 0.000 1.092 307 L CA 0.937 55.679 54.840 -0.163 0.000 0.759 307 L CB -0.515 41.403 42.059 -0.235 0.000 0.903 307 L HN 0.288 nan 8.230 nan 0.000 0.435 308 L N -1.316 119.837 121.223 -0.116 0.000 2.162 308 L HA -0.132 4.338 4.340 0.217 0.000 0.205 308 L C 2.422 179.261 176.870 -0.051 0.000 1.086 308 L CA 0.269 55.065 54.840 -0.074 0.000 0.778 308 L CB -0.331 41.719 42.059 -0.015 0.000 0.928 308 L HN 0.183 nan 8.230 nan 0.000 0.446 309 L N 0.400 121.596 121.223 -0.044 0.000 2.127 309 L HA -0.215 4.255 4.340 0.217 0.000 0.211 309 L C 2.712 179.558 176.870 -0.040 0.000 1.089 309 L CA 1.982 56.802 54.840 -0.033 0.000 0.757 309 L CB -0.412 41.629 42.059 -0.029 0.000 0.899 309 L HN 0.342 nan 8.230 nan 0.000 0.434 310 S N -1.779 113.886 115.700 -0.059 0.000 2.453 310 S HA 0.178 4.778 4.470 0.217 0.000 0.231 310 S C 1.562 176.124 174.600 -0.063 0.000 1.005 310 S CA 0.613 58.774 58.200 -0.065 0.000 0.949 310 S CB -0.017 63.131 63.200 -0.087 0.000 0.774 310 S HN 0.639 nan 8.310 nan 0.000 0.510 311 G N 0.417 109.180 108.800 -0.062 0.000 2.613 311 G HA2 -0.076 4.014 3.960 0.217 0.000 0.199 311 G HA3 -0.076 4.014 3.960 0.217 0.000 0.199 311 G C 0.066 174.931 174.900 -0.058 0.000 0.991 311 G CA -0.733 44.339 45.100 -0.046 0.000 0.756 311 G HN 0.407 nan 8.290 nan 0.000 0.515 312 R N 0.811 121.253 120.500 -0.096 0.000 2.694 312 R HA 0.501 4.971 4.340 0.217 0.000 0.268 312 R C -0.460 175.806 176.300 -0.056 0.000 1.061 312 R CA 0.673 56.704 56.100 -0.115 0.000 1.133 312 R CB 0.469 30.658 30.300 -0.184 0.000 1.020 312 R HN 0.122 nan 8.270 nan 0.000 0.475 313 T N 1.839 116.371 114.554 -0.038 0.000 2.807 313 T HA 0.265 4.745 4.350 0.217 0.000 0.279 313 T C -1.366 173.395 174.700 0.102 0.000 0.993 313 T CA -0.487 61.635 62.100 0.037 0.000 0.970 313 T CB 0.959 69.849 68.868 0.036 0.000 0.950 313 T HN 0.391 nan 8.240 nan 0.000 0.441 314 W N 5.296 126.560 121.300 -0.060 0.000 2.600 314 W HA 0.605 5.240 4.660 -0.041 0.000 0.325 314 W C -0.651 175.834 176.519 -0.057 0.000 1.034 314 W CA -1.633 55.671 57.345 -0.069 0.000 1.226 314 W CB 1.052 30.471 29.460 -0.067 0.000 1.379 314 W HN 0.723 nan 8.180 nan 0.000 0.466 315 K N 3.500 123.978 120.400 0.131 0.000 2.522 315 K HA 0.956 5.406 4.320 0.217 0.000 0.275 315 K C -0.456 176.078 176.600 -0.110 0.000 1.006 315 K CA -1.113 55.147 56.287 -0.046 0.000 0.890 315 K CB 1.842 34.339 32.500 -0.006 0.000 1.475 315 K HN 0.483 nan 8.250 nan 0.000 0.441 316 G N -0.639 108.080 108.800 -0.136 0.000 2.798 316 G HA2 0.823 4.914 3.960 0.217 0.000 0.286 316 G HA3 0.823 4.914 3.960 0.217 0.000 0.286 316 G C -1.691 173.150 174.900 -0.098 0.000 1.389 316 G CA -0.669 44.358 45.100 -0.123 0.000 0.894 316 G HN 0.795 nan 8.290 nan 0.000 0.488 317 A N -0.651 122.120 122.820 -0.082 0.000 2.612 317 A HA 0.683 5.134 4.320 0.217 0.000 0.293 317 A C -1.589 175.961 177.584 -0.057 0.000 1.075 317 A CA -0.524 51.463 52.037 -0.082 0.000 0.680 317 A CB 1.328 20.293 19.000 -0.058 0.000 1.279 317 A HN 0.626 nan 8.150 nan 0.000 0.411 318 I N 1.129 121.667 120.570 -0.054 0.000 2.412 318 I HA 0.432 4.732 4.170 0.217 0.000 0.296 318 I C 0.392 176.649 176.117 0.233 0.000 0.987 318 I CA -0.065 61.273 61.300 0.063 0.000 1.180 318 I CB 0.875 38.849 38.000 -0.044 0.000 1.340 318 I HN 0.919 nan 8.210 nan 0.000 0.455 319 F N 5.783 125.829 119.950 0.160 0.000 3.091 319 F HA -0.246 4.410 4.527 0.215 0.000 0.288 319 F C 1.213 177.089 175.800 0.128 0.000 0.907 319 F CA 0.990 59.090 58.000 0.167 0.000 1.028 319 F CB -1.220 37.765 39.000 -0.025 0.000 1.022 319 F HN 0.887 nan 8.300 nan 0.000 0.665 320 G N -0.235 108.548 108.800 -0.029 0.000 2.166 320 G HA2 0.072 4.162 3.960 0.217 0.000 0.260 320 G HA3 0.072 4.162 3.960 0.217 0.000 0.260 320 G C 2.284 176.928 174.900 -0.425 0.000 0.986 320 G CA 1.153 46.096 45.100 -0.262 0.000 0.683 320 G HN 2.296 nan 8.290 nan 0.000 0.527 321 G N -1.726 106.961 108.800 -0.188 0.000 2.196 321 G HA2 -0.252 3.838 3.960 0.217 0.000 0.268 321 G HA3 -0.252 3.838 3.960 0.217 0.000 0.268 321 G C 0.409 175.240 174.900 -0.115 0.000 0.975 321 G CA 0.638 45.643 45.100 -0.157 0.000 0.648 321 G HN 1.236 nan 8.290 nan 0.000 0.538 322 F N 1.691 121.617 119.950 -0.039 0.000 2.504 322 F HA 0.368 5.031 4.527 0.227 0.000 0.369 322 F C 1.341 177.215 175.800 0.122 0.000 1.082 322 F CA -0.200 57.794 58.000 -0.010 0.000 1.216 322 F CB 0.685 39.582 39.000 -0.171 0.000 1.108 322 F HN -0.049 nan 8.300 nan 0.000 0.554 323 K N 2.516 123.096 120.400 0.300 0.000 2.402 323 K HA 0.041 4.491 4.320 0.217 0.000 0.285 323 K C 1.217 177.956 176.600 0.231 0.000 1.054 323 K CA 0.185 56.600 56.287 0.214 0.000 1.001 323 K CB 0.597 33.187 32.500 0.150 0.000 0.946 323 K HN 0.790 nan 8.250 nan 0.000 0.473 324 S N 3.523 119.344 115.700 0.202 0.000 2.348 324 S HA -0.233 4.367 4.470 0.217 0.000 0.221 324 S C 1.935 176.604 174.600 0.115 0.000 1.033 324 S CA 1.038 59.360 58.200 0.204 0.000 1.010 324 S CB -0.107 63.062 63.200 -0.051 0.000 0.891 324 S HN 0.655 nan 8.310 nan 0.000 0.442 325 K N 1.099 121.530 120.400 0.052 0.000 2.097 325 K HA -0.091 4.359 4.320 0.217 0.000 0.205 325 K C 1.564 178.190 176.600 0.043 0.000 1.050 325 K CA 1.527 57.833 56.287 0.031 0.000 0.938 325 K CB -0.256 32.250 32.500 0.009 0.000 0.718 325 K HN 0.263 nan 8.250 nan 0.000 0.442 326 D N -0.193 120.242 120.400 0.057 0.000 2.117 326 D HA -0.091 4.679 4.640 0.217 0.000 0.197 326 D C 1.797 178.127 176.300 0.050 0.000 0.987 326 D CA 1.346 55.380 54.000 0.057 0.000 0.829 326 D CB -0.013 40.831 40.800 0.073 0.000 0.961 326 D HN 0.155 nan 8.370 nan 0.000 0.460 327 S N -0.355 115.377 115.700 0.053 0.000 2.421 327 S HA -0.009 4.591 4.470 0.217 0.000 0.224 327 S C 2.321 176.866 174.600 -0.091 0.000 1.035 327 S CA 0.015 58.187 58.200 -0.046 0.000 0.953 327 S CB -0.011 63.099 63.200 -0.150 0.000 0.810 327 S HN 0.035 nan 8.310 nan 0.000 0.497 328 V N 3.292 123.205 119.914 -0.002 0.000 2.282 328 V HA -0.136 4.114 4.120 0.217 0.000 0.249 328 V C -0.804 175.304 176.094 0.023 0.000 1.057 328 V CA 1.966 64.284 62.300 0.031 0.000 1.032 328 V CB -1.603 30.283 31.823 0.105 0.000 0.645 328 V HN 0.340 nan 8.190 nan 0.000 0.447 329 P HA -0.108 nan 4.420 nan 0.000 0.217 329 P C 1.577 178.892 177.300 0.026 0.000 1.151 329 P CA 1.295 64.410 63.100 0.025 0.000 0.828 329 P CB -0.037 31.677 31.700 0.022 0.000 0.788 330 K N -0.483 119.928 120.400 0.017 0.000 2.057 330 K HA -0.070 4.380 4.320 0.217 0.000 0.207 330 K C 2.058 178.687 176.600 0.049 0.000 1.049 330 K CA 1.152 57.455 56.287 0.027 0.000 0.931 330 K CB -0.750 31.765 32.500 0.024 0.000 0.714 330 K HN 0.149 nan 8.250 nan 0.000 0.440 331 L N 0.584 121.823 121.223 0.026 0.000 2.046 331 L HA -0.191 4.279 4.340 0.217 0.000 0.208 331 L C 2.343 179.335 176.870 0.204 0.000 1.077 331 L CA 0.851 55.770 54.840 0.131 0.000 0.747 331 L CB -0.447 41.620 42.059 0.012 0.000 0.896 331 L HN -0.013 nan 8.230 nan 0.000 0.432 332 V N 0.022 120.001 119.914 0.108 0.000 2.343 332 V HA -0.304 3.946 4.120 0.217 0.000 0.247 332 V C 2.769 178.904 176.094 0.069 0.000 1.051 332 V CA 1.801 64.158 62.300 0.094 0.000 1.036 332 V CB -0.893 30.965 31.823 0.058 0.000 0.654 332 V HN 0.489 nan 8.190 nan 0.000 0.451 333 A N -0.010 122.834 122.820 0.039 0.000 1.908 333 A HA -0.288 4.162 4.320 0.217 0.000 0.218 333 A C 1.983 179.545 177.584 -0.035 0.000 1.181 333 A CA 2.230 54.269 52.037 0.003 0.000 0.627 333 A CB -0.696 18.310 19.000 0.010 0.000 0.818 333 A HN 0.546 nan 8.150 nan 0.000 0.445 334 D N -1.252 119.145 120.400 -0.004 0.000 2.144 334 D HA -0.124 4.646 4.640 0.217 0.000 0.199 334 D C 1.578 177.677 176.300 -0.336 0.000 0.984 334 D CA 1.204 55.172 54.000 -0.053 0.000 0.834 334 D CB -0.455 40.436 40.800 0.152 0.000 0.955 334 D HN 0.471 nan 8.370 nan 0.000 0.465 335 F N 1.204 120.755 119.950 -0.664 0.000 2.134 335 F HA -0.176 4.482 4.527 0.217 0.000 0.299 335 F C 2.079 177.589 175.800 -0.484 0.000 1.097 335 F CA 1.177 58.602 58.000 -0.958 0.000 1.264 335 F CB -0.168 38.388 39.000 -0.739 0.000 1.001 335 F HN -0.169 nan 8.300 nan 0.000 0.479 336 M N 0.174 119.563 119.600 -0.351 0.000 2.296 336 M HA -0.018 4.592 4.480 0.217 0.000 0.265 336 M C 2.107 178.200 176.300 -0.345 0.000 1.064 336 M CA 1.302 56.385 55.300 -0.362 0.000 1.109 336 M CB -1.898 30.617 32.600 -0.142 0.000 1.396 336 M HN 0.314 nan 8.290 nan 0.000 0.430 337 A N 0.035 122.681 122.820 -0.290 0.000 2.302 337 A HA 0.058 4.508 4.320 0.217 0.000 0.219 337 A C 0.761 178.192 177.584 -0.256 0.000 1.243 337 A CA 0.021 51.928 52.037 -0.218 0.000 0.856 337 A CB -0.288 18.633 19.000 -0.132 0.000 0.893 337 A HN 0.452 nan 8.150 nan 0.000 0.491 338 K N -0.564 119.591 120.400 -0.408 0.000 3.069 338 K HA -0.219 4.231 4.320 0.217 0.000 0.267 338 K C 0.427 176.882 176.600 -0.241 0.000 1.082 338 K CA 1.353 57.413 56.287 -0.378 0.000 0.782 338 K CB -1.925 30.418 32.500 -0.262 0.000 1.230 338 K HN 0.710 nan 8.250 nan 0.000 0.488 339 K N -0.109 120.143 120.400 -0.248 0.000 2.296 339 K HA -0.000 4.450 4.320 0.217 0.000 0.200 339 K C 0.872 177.537 176.600 0.109 0.000 1.048 339 K CA 1.185 57.448 56.287 -0.041 0.000 0.966 339 K CB -0.012 32.516 32.500 0.046 0.000 0.754 339 K HN 0.363 nan 8.250 nan 0.000 0.466 340 F N -1.978 117.954 119.950 -0.030 0.000 2.685 340 F HA 0.682 5.342 4.527 0.221 0.000 0.315 340 F C -1.368 174.427 175.800 -0.008 0.000 1.126 340 F CA -1.819 56.167 58.000 -0.023 0.000 0.950 340 F CB 0.907 39.825 39.000 -0.137 0.000 1.360 340 F HN -0.321 nan 8.300 nan 0.000 0.469 341 A N 1.325 124.311 122.820 0.277 0.000 2.337 341 A HA 0.791 5.241 4.320 0.217 0.000 0.329 341 A C -0.502 177.217 177.584 0.226 0.000 1.146 341 A CA -0.705 51.461 52.037 0.216 0.000 0.800 341 A CB 1.217 20.303 19.000 0.142 0.000 1.220 341 A HN 0.981 nan 8.150 nan 0.000 0.472 342 L N 0.263 121.603 121.223 0.194 0.000 2.609 342 L HA 0.110 4.581 4.340 0.217 0.000 0.230 342 L C 1.089 177.991 176.870 0.052 0.000 1.064 342 L CA 0.079 54.934 54.840 0.025 0.000 0.873 342 L CB -0.066 41.849 42.059 -0.240 0.000 1.139 342 L HN 0.651 nan 8.230 nan 0.000 0.490 343 D N 1.198 121.650 120.400 0.087 0.000 2.172 343 D HA -0.167 4.603 4.640 0.217 0.000 0.196 343 D C -0.629 175.702 176.300 0.051 0.000 0.999 343 D CA 1.512 55.547 54.000 0.060 0.000 0.856 343 D CB -1.258 39.578 40.800 0.061 0.000 0.934 343 D HN 0.228 nan 8.370 nan 0.000 0.453 344 P HA -0.084 nan 4.420 nan 0.000 0.218 344 P C 1.415 178.753 177.300 0.065 0.000 1.146 344 P CA 0.801 63.940 63.100 0.066 0.000 0.813 344 P CB -0.021 31.731 31.700 0.088 0.000 0.778 345 L N -2.163 119.104 121.223 0.073 0.000 2.446 345 L HA 0.085 4.555 4.340 0.217 0.000 0.219 345 L C 0.999 177.900 176.870 0.053 0.000 1.116 345 L CA 0.133 55.018 54.840 0.075 0.000 0.844 345 L CB -0.289 41.829 42.059 0.098 0.000 0.970 345 L HN -0.086 nan 8.230 nan 0.000 0.457 346 I N 0.244 120.835 120.570 0.034 0.000 2.304 346 I HA 0.059 4.359 4.170 0.217 0.000 0.291 346 I C 1.165 177.277 176.117 -0.008 0.000 1.018 346 I CA -0.024 61.289 61.300 0.021 0.000 1.260 346 I CB 1.590 39.597 38.000 0.012 0.000 1.390 346 I HN 0.043 nan 8.210 nan 0.000 0.475 347 T N 0.335 114.881 114.554 -0.012 0.000 2.971 347 T HA 0.247 4.727 4.350 0.217 0.000 0.252 347 T C 0.330 174.782 174.700 -0.413 0.000 1.022 347 T CA 0.133 62.138 62.100 -0.159 0.000 0.980 347 T CB 0.001 68.808 68.868 -0.100 0.000 1.044 347 T HN 0.518 nan 8.240 nan 0.000 0.501 348 H N -0.381 118.684 119.070 -0.008 0.000 2.894 348 H HA 0.712 5.398 4.556 0.216 0.000 0.367 348 H C -1.611 173.706 175.328 -0.018 0.000 1.144 348 H CA -0.755 55.284 56.048 -0.015 0.000 1.180 348 H CB 2.427 32.174 29.762 -0.025 0.000 1.758 348 H HN 0.027 nan 8.280 nan 0.000 0.541 349 V N 4.466 124.433 119.914 0.087 0.000 2.482 349 V HA 0.394 4.644 4.120 0.217 0.000 0.295 349 V C -0.758 175.354 176.094 0.030 0.000 1.026 349 V CA -0.534 61.792 62.300 0.044 0.000 0.856 349 V CB 1.459 33.295 31.823 0.022 0.000 1.001 349 V HN 0.506 nan 8.190 nan 0.000 0.424 350 L N 6.124 127.350 121.223 0.006 0.000 2.354 350 L HA 0.660 5.131 4.340 0.217 0.000 0.264 350 L C -2.553 174.289 176.870 -0.047 0.000 1.008 350 L CA -2.110 52.717 54.840 -0.021 0.000 0.819 350 L CB 3.279 45.312 42.059 -0.043 0.000 1.339 350 L HN 0.379 nan 8.230 nan 0.000 0.420 351 P HA 0.016 nan 4.420 nan 0.000 0.271 351 P C 0.466 177.694 177.300 -0.119 0.000 1.218 351 P CA -0.251 62.810 63.100 -0.065 0.000 0.780 351 P CB 0.548 32.221 31.700 -0.044 0.000 0.901 352 F N 2.736 122.460 119.950 -0.375 0.000 2.154 352 F HA -0.241 4.415 4.527 0.216 0.000 0.301 352 F C 1.650 177.255 175.800 -0.325 0.000 1.087 352 F CA 1.906 59.587 58.000 -0.533 0.000 1.274 352 F CB -0.724 37.701 39.000 -0.957 0.000 1.009 352 F HN 0.282 nan 8.300 nan 0.000 0.485 353 E N 0.246 120.245 120.200 -0.334 0.000 2.333 353 E HA -0.192 4.288 4.350 0.217 0.000 0.200 353 E C 1.392 177.804 176.600 -0.314 0.000 1.010 353 E CA 1.259 57.461 56.400 -0.331 0.000 0.841 353 E CB -0.301 29.323 29.700 -0.127 0.000 0.757 353 E HN 0.415 nan 8.360 nan 0.000 0.508 354 K N 0.106 120.342 120.400 -0.274 0.000 2.493 354 K HA 0.205 4.655 4.320 0.217 0.000 0.207 354 K C 1.399 177.870 176.600 -0.215 0.000 1.033 354 K CA -0.177 55.993 56.287 -0.194 0.000 1.161 354 K CB 0.165 32.590 32.500 -0.124 0.000 0.873 354 K HN 0.154 nan 8.250 nan 0.000 0.491 355 I N 1.309 121.659 120.570 -0.368 0.000 2.185 355 I HA -0.419 3.881 4.170 0.217 0.000 0.246 355 I C 1.466 177.547 176.117 -0.060 0.000 1.088 355 I CA 1.634 62.728 61.300 -0.343 0.000 1.347 355 I CB 0.102 37.663 38.000 -0.733 0.000 1.041 355 I HN 0.330 nan 8.210 nan 0.000 0.415 356 N N 0.669 119.329 118.700 -0.067 0.000 2.188 356 N HA -0.205 4.665 4.740 0.217 0.000 0.184 356 N C 1.711 177.260 175.510 0.065 0.000 1.018 356 N CA 1.482 54.565 53.050 0.055 0.000 0.858 356 N CB -0.255 38.236 38.487 0.005 0.000 0.989 356 N HN 0.487 nan 8.380 nan 0.000 0.426 357 E N 0.281 120.475 120.200 -0.009 0.000 2.110 357 E HA -0.047 4.433 4.350 0.217 0.000 0.193 357 E C 2.060 178.641 176.600 -0.031 0.000 0.988 357 E CA 1.026 57.411 56.400 -0.025 0.000 0.804 357 E CB -0.565 29.103 29.700 -0.055 0.000 0.745 357 E HN 0.387 nan 8.360 nan 0.000 0.458 358 G N -0.294 108.486 108.800 -0.033 0.000 2.418 358 G HA2 -0.256 3.834 3.960 0.217 0.000 0.217 358 G HA3 -0.256 3.834 3.960 0.217 0.000 0.217 358 G C 1.244 176.093 174.900 -0.084 0.000 1.158 358 G CA 0.513 45.559 45.100 -0.090 0.000 0.771 358 G HN 0.173 nan 8.290 nan 0.000 0.545 359 F N 1.254 121.170 119.950 -0.057 0.000 2.206 359 F HA 0.062 4.718 4.527 0.216 0.000 0.298 359 F C 2.415 178.207 175.800 -0.014 0.000 1.090 359 F CA 1.180 59.184 58.000 0.006 0.000 1.323 359 F CB 0.028 39.083 39.000 0.092 0.000 1.028 359 F HN 0.048 nan 8.300 nan 0.000 0.492 360 D N 0.254 120.730 120.400 0.126 0.000 2.144 360 D HA -0.158 4.612 4.640 0.217 0.000 0.199 360 D C 2.420 178.706 176.300 -0.023 0.000 0.984 360 D CA 1.141 55.167 54.000 0.044 0.000 0.834 360 D CB -0.495 40.315 40.800 0.016 0.000 0.955 360 D HN 0.238 nan 8.370 nan 0.000 0.465 361 L N 0.121 121.291 121.223 -0.088 0.000 2.083 361 L HA -0.172 4.298 4.340 0.217 0.000 0.209 361 L C 2.379 179.183 176.870 -0.109 0.000 1.083 361 L CA 0.484 55.226 54.840 -0.163 0.000 0.752 361 L CB -0.288 41.566 42.059 -0.342 0.000 0.899 361 L HN 0.080 nan 8.230 nan 0.000 0.433 362 L N -0.162 121.002 121.223 -0.098 0.000 2.027 362 L HA -0.153 4.317 4.340 0.217 0.000 0.206 362 L C 2.665 179.527 176.870 -0.013 0.000 1.074 362 L CA 1.657 56.455 54.840 -0.070 0.000 0.745 362 L CB -0.396 41.585 42.059 -0.130 0.000 0.898 362 L HN 0.058 nan 8.230 nan 0.000 0.433 363 R N -0.614 119.895 120.500 0.015 0.000 2.115 363 R HA -0.067 4.403 4.340 0.217 0.000 0.230 363 R C 2.227 178.538 176.300 0.018 0.000 1.111 363 R CA 1.310 57.431 56.100 0.036 0.000 0.976 363 R CB -0.480 29.855 30.300 0.059 0.000 0.870 363 R HN 0.628 nan 8.270 nan 0.000 0.445 364 S N -0.943 114.759 115.700 0.002 0.000 2.562 364 S HA 0.111 4.711 4.470 0.217 0.000 0.221 364 S C 1.488 176.086 174.600 -0.003 0.000 0.975 364 S CA 0.365 58.563 58.200 -0.003 0.000 0.918 364 S CB 0.607 63.799 63.200 -0.013 0.000 0.772 364 S HN 0.490 nan 8.310 nan 0.000 0.531 365 G N 1.472 110.271 108.800 -0.002 0.000 2.159 365 G HA2 -0.358 3.732 3.960 0.217 0.000 0.256 365 G HA3 -0.358 3.732 3.960 0.217 0.000 0.256 365 G C 0.550 175.455 174.900 0.009 0.000 0.977 365 G CA 0.560 45.663 45.100 0.004 0.000 0.652 365 G HN 0.636 nan 8.290 nan 0.000 0.531 366 E N 0.541 120.741 120.200 -0.000 0.000 2.152 366 E HA 0.117 4.597 4.350 0.217 0.000 0.192 366 E C 1.548 178.212 176.600 0.106 0.000 0.983 366 E CA 1.168 57.586 56.400 0.030 0.000 0.818 366 E CB -0.024 29.673 29.700 -0.005 0.000 0.758 366 E HN 0.752 nan 8.360 nan 0.000 0.467 367 S N -0.626 115.103 115.700 0.047 0.000 2.638 367 S HA 0.332 4.932 4.470 0.217 0.000 0.298 367 S C 0.939 175.598 174.600 0.097 0.000 1.111 367 S CA -1.058 57.235 58.200 0.155 0.000 1.027 367 S CB 1.535 64.761 63.200 0.043 0.000 1.064 367 S HN 0.093 nan 8.310 nan 0.000 0.525 368 I N 0.166 120.805 120.570 0.115 0.000 2.956 368 I HA 0.269 4.569 4.170 0.217 0.000 0.233 368 I C 0.777 176.931 176.117 0.062 0.000 1.054 368 I CA 0.744 62.089 61.300 0.075 0.000 1.456 368 I CB -0.493 37.549 38.000 0.070 0.000 1.297 368 I HN 0.523 nan 8.210 nan 0.000 0.448 369 R N 0.974 121.515 120.500 0.069 0.000 2.534 369 R HA 0.454 4.924 4.340 0.217 0.000 0.301 369 R C -0.940 175.399 176.300 0.065 0.000 0.961 369 R CA -0.311 55.817 56.100 0.047 0.000 0.871 369 R CB 1.714 32.041 30.300 0.046 0.000 1.170 369 R HN 0.138 nan 8.270 nan 0.000 0.446 370 T N 3.911 118.480 114.554 0.026 0.000 2.795 370 T HA 0.479 4.959 4.350 0.217 0.000 0.282 370 T C 0.283 174.989 174.700 0.011 0.000 0.980 370 T CA -0.476 61.645 62.100 0.034 0.000 1.012 370 T CB 0.940 69.788 68.868 -0.034 0.000 0.936 370 T HN 0.189 nan 8.240 nan 0.000 0.457 371 I N 4.113 124.700 120.570 0.028 0.000 2.354 371 I HA 0.374 4.674 4.170 0.217 0.000 0.292 371 I C -0.024 176.104 176.117 0.017 0.000 0.989 371 I CA -0.842 60.476 61.300 0.030 0.000 1.188 371 I CB 1.261 39.281 38.000 0.032 0.000 1.342 371 I HN 0.480 nan 8.210 nan 0.000 0.457 372 L N 5.936 127.171 121.223 0.020 0.000 2.289 372 L HA 0.441 4.911 4.340 0.217 0.000 0.285 372 L C 0.496 177.346 176.870 -0.033 0.000 1.049 372 L CA -0.471 54.352 54.840 -0.030 0.000 0.804 372 L CB 1.519 43.556 42.059 -0.036 0.000 1.195 372 L HN 0.652 nan 8.230 nan 0.000 0.428 373 T N -1.002 113.512 114.554 -0.067 0.000 2.855 373 T HA 0.621 5.101 4.350 0.217 0.000 0.281 373 T C -0.261 174.372 174.700 -0.111 0.000 1.007 373 T CA -0.600 61.495 62.100 -0.009 0.000 1.009 373 T CB 1.306 70.190 68.868 0.027 0.000 0.983 373 T HN 0.090 nan 8.240 nan 0.000 0.455 374 F N 0.000 119.943 119.950 -0.011 0.000 2.286 374 F HA 0.000 4.657 4.527 0.216 0.000 0.279 374 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 374 F CB 0.000 38.893 39.000 -0.178 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574