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 2zad_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRIVNVKLSL KRYEYEKPFH ITGSVSSESR NVEVEIVLES GVKGYGEASP DATA SEQUENCE SFRVNGERVE ALLAIENAVR EXITGIDVRN YARIFEITDR LFGFPSLKAA DATA SEQUENCE VQFATLDALS QELGTQVCYL LGGKRDEIET DKTVGIDTVE NRVKEAKKIF DATA SEQUENCE EEGFRVIKIK VGENLKEDIE AVEEIAKVTR GAKYIVDANX GYTQKEAVEF DATA SEQUENCE ARAVYQKGID IAVYEQPVRR EDIEGLKFVR FHSPFPVAAD ESARTKFDVX DATA SEQUENCE RLVKEEAVDY VNIKLXKSGI SDALAIVEIA ESSGLKLXIG CXGESSLGIN DATA SEQUENCE QSVHFALGTG AFEFHDLDSH LXLKEEVFRG KFIQDGPRXR VKDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 R N 0.502 121.001 120.500 -0.001 0.000 2.410 3 R HA 0.522 4.862 4.340 -0.001 0.000 0.288 3 R C -0.271 176.026 176.300 -0.004 0.000 1.051 3 R CA -0.548 55.552 56.100 -0.001 0.000 1.021 3 R CB 0.508 30.808 30.300 -0.001 0.000 1.032 3 R HN 0.603 nan 8.270 nan 0.000 0.481 4 I N 3.277 123.846 120.570 -0.002 0.000 2.668 4 I HA -0.123 4.047 4.170 -0.001 0.000 0.285 4 I C 1.531 177.643 176.117 -0.009 0.000 1.168 4 I CA 0.244 61.540 61.300 -0.008 0.000 1.424 4 I CB 0.753 38.751 38.000 -0.003 0.000 1.377 4 I HN 0.578 nan 8.210 nan 0.000 0.560 5 V N 1.709 121.615 119.914 -0.013 0.000 3.635 5 V HA 0.380 4.500 4.120 -0.001 0.000 0.266 5 V C 0.382 176.468 176.094 -0.014 0.000 1.316 5 V CA 0.298 62.591 62.300 -0.011 0.000 1.060 5 V CB 0.226 32.043 31.823 -0.009 0.000 0.820 5 V HN 0.810 nan 8.190 nan 0.000 0.447 6 N N -0.797 117.890 118.700 -0.021 0.000 2.591 6 N HA 0.627 5.366 4.740 -0.001 0.000 0.263 6 N C -1.782 173.708 175.510 -0.032 0.000 1.308 6 N CA -0.159 52.877 53.050 -0.023 0.000 0.837 6 N CB 2.720 41.195 38.487 -0.021 0.000 1.548 6 N HN -0.001 nan 8.380 nan 0.000 0.493 7 V N 1.549 121.446 119.914 -0.029 0.000 2.623 7 V HA 0.512 4.631 4.120 -0.001 0.000 0.304 7 V C -0.560 175.519 176.094 -0.026 0.000 1.054 7 V CA -0.701 61.579 62.300 -0.033 0.000 0.882 7 V CB 1.689 33.497 31.823 -0.026 0.000 1.002 7 V HN 0.621 nan 8.190 nan 0.000 0.424 8 K N 3.772 124.157 120.400 -0.025 0.000 2.324 8 K HA 0.798 5.118 4.320 -0.001 0.000 0.253 8 K C -1.587 175.017 176.600 0.007 0.000 0.932 8 K CA -0.435 55.848 56.287 -0.007 0.000 0.799 8 K CB 1.585 34.088 32.500 0.004 0.000 1.154 8 K HN 0.468 nan 8.250 nan 0.000 0.425 9 L N 2.203 123.431 121.223 0.008 0.000 2.329 9 L HA 0.583 4.923 4.340 -0.001 0.000 0.279 9 L C -0.739 176.146 176.870 0.025 0.000 1.014 9 L CA -0.017 54.834 54.840 0.018 0.000 0.814 9 L CB 1.945 44.006 42.059 0.003 0.000 1.257 9 L HN 0.622 nan 8.230 nan 0.000 0.424 10 S N 2.772 118.496 115.700 0.039 0.000 2.547 10 S HA 0.556 5.025 4.470 -0.001 0.000 0.281 10 S C -0.963 173.656 174.600 0.031 0.000 1.118 10 S CA -0.615 57.605 58.200 0.033 0.000 0.947 10 S CB 1.878 65.103 63.200 0.042 0.000 1.053 10 S HN 0.457 nan 8.310 nan 0.000 0.482 11 L N 3.711 124.941 121.223 0.011 0.000 2.410 11 L HA 0.392 4.731 4.340 -0.001 0.000 0.273 11 L C -0.620 176.232 176.870 -0.030 0.000 1.144 11 L CA 0.825 55.665 54.840 -0.000 0.000 0.863 11 L CB -0.056 41.994 42.059 -0.014 0.000 1.140 11 L HN 0.416 nan 8.230 nan 0.000 0.463 12 K N 6.310 126.688 120.400 -0.036 0.000 2.426 12 K HA 0.480 4.800 4.320 -0.001 0.000 0.254 12 K C -0.830 175.589 176.600 -0.302 0.000 0.936 12 K CA -0.578 55.603 56.287 -0.177 0.000 0.801 12 K CB 2.115 34.564 32.500 -0.085 0.000 1.139 12 K HN 0.635 nan 8.250 nan 0.000 0.424 13 R N 2.079 122.304 120.500 -0.459 0.000 2.460 13 R HA 0.444 4.783 4.340 -0.001 0.000 0.303 13 R C -0.886 175.059 176.300 -0.592 0.000 0.968 13 R CA -0.705 55.180 56.100 -0.357 0.000 0.889 13 R CB 1.064 31.245 30.300 -0.198 0.000 1.123 13 R HN 0.458 nan 8.270 nan 0.000 0.455 14 Y N 0.897 121.193 120.300 -0.007 0.000 2.346 14 Y HA 0.208 4.758 4.550 -0.001 0.000 0.332 14 Y C -0.082 175.812 175.900 -0.011 0.000 0.985 14 Y CA -1.034 57.082 58.100 0.026 0.000 1.112 14 Y CB 1.670 40.180 38.460 0.083 0.000 1.170 14 Y HN 0.317 nan 8.280 nan 0.000 0.447 15 E N 2.289 122.563 120.200 0.123 0.000 2.331 15 E HA 0.172 4.522 4.350 -0.001 0.000 0.272 15 E C -0.840 175.886 176.600 0.210 0.000 1.036 15 E CA -0.403 56.025 56.400 0.047 0.000 0.864 15 E CB 0.901 30.621 29.700 0.034 0.000 1.035 15 E HN 0.433 nan 8.360 nan 0.000 0.408 16 Y N 1.297 121.637 120.300 0.066 0.000 2.301 16 Y HA 0.051 4.601 4.550 -0.001 0.000 0.328 16 Y C 1.790 177.714 175.900 0.039 0.000 1.242 16 Y CA -0.761 57.368 58.100 0.047 0.000 1.323 16 Y CB 0.433 38.925 38.460 0.053 0.000 1.266 16 Y HN 0.463 nan 8.280 nan 0.000 0.527 17 E N 1.355 121.668 120.200 0.188 0.000 2.110 17 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 17 E C -0.024 176.643 176.600 0.110 0.000 0.988 17 E CA 1.252 57.717 56.400 0.108 0.000 0.804 17 E CB 0.180 29.912 29.700 0.054 0.000 0.745 17 E HN 0.683 nan 8.360 nan 0.000 0.458 18 K N -0.367 120.118 120.400 0.142 0.000 2.556 18 K HA 0.476 4.796 4.320 -0.001 0.000 0.274 18 K C -3.128 173.604 176.600 0.220 0.000 0.966 18 K CA -1.953 54.420 56.287 0.143 0.000 0.865 18 K CB 1.319 33.879 32.500 0.101 0.000 1.444 18 K HN -0.345 nan 8.250 nan 0.000 0.433 19 P HA -0.011 nan 4.420 nan 0.000 0.264 19 P C -1.311 176.182 177.300 0.323 0.000 1.193 19 P CA -0.000 63.249 63.100 0.249 0.000 0.763 19 P CB 0.082 31.864 31.700 0.137 0.000 0.810 20 F N 4.260 124.330 119.950 0.199 0.000 2.361 20 F HA 0.273 4.800 4.527 -0.001 0.000 0.364 20 F C -0.012 175.888 175.800 0.167 0.000 1.120 20 F CA -0.808 57.265 58.000 0.122 0.000 1.102 20 F CB 0.063 39.085 39.000 0.037 0.000 1.183 20 F HN 0.328 nan 8.300 nan 0.000 0.476 21 H N 7.882 126.783 119.070 -0.281 0.000 2.504 21 H HA 0.600 5.155 4.556 -0.001 0.000 0.322 21 H C -0.637 174.392 175.328 -0.499 0.000 1.055 21 H CA -0.829 55.041 56.048 -0.296 0.000 1.231 21 H CB 1.076 30.765 29.762 -0.122 0.000 1.417 21 H HN 0.735 nan 8.280 nan 0.000 0.472 22 I N 1.082 121.493 120.570 -0.265 0.000 3.206 22 I HA 0.406 4.575 4.170 -0.001 0.000 0.313 22 I C -0.348 175.677 176.117 -0.152 0.000 1.103 22 I CA -1.104 59.985 61.300 -0.351 0.000 0.985 22 I CB 2.085 39.853 38.000 -0.387 0.000 1.240 22 I HN 0.348 nan 8.210 nan 0.000 0.464 23 T N 2.712 117.152 114.554 -0.190 0.000 2.778 23 T HA 0.287 4.637 4.350 -0.001 0.000 0.282 23 T C 1.060 175.729 174.700 -0.051 0.000 0.983 23 T CA 1.391 63.418 62.100 -0.122 0.000 1.193 23 T CB -0.132 68.632 68.868 -0.173 0.000 0.938 23 T HN 1.299 nan 8.240 nan 0.000 0.523 24 G N 2.595 111.399 108.800 0.007 0.000 2.162 24 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.260 24 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.260 24 G C 0.247 175.159 174.900 0.020 0.000 0.976 24 G CA 0.236 45.342 45.100 0.011 0.000 0.655 24 G HN 1.155 nan 8.290 nan 0.000 0.533 25 S N -1.292 114.426 115.700 0.031 0.000 2.566 25 S HA 0.658 5.127 4.470 -0.001 0.000 0.273 25 S C -0.821 173.788 174.600 0.015 0.000 1.157 25 S CA 0.074 58.288 58.200 0.022 0.000 0.938 25 S CB 2.036 65.253 63.200 0.027 0.000 1.087 25 S HN 1.136 nan 8.310 nan 0.000 0.474 26 V N 4.085 123.988 119.914 -0.019 0.000 2.588 26 V HA 0.855 4.975 4.120 -0.001 0.000 0.304 26 V C -0.331 175.790 176.094 0.047 0.000 1.042 26 V CA -0.617 61.668 62.300 -0.025 0.000 0.877 26 V CB 1.760 33.491 31.823 -0.153 0.000 0.996 26 V HN 1.019 nan 8.190 nan 0.000 0.425 27 S N 1.573 117.360 115.700 0.146 0.000 2.549 27 S HA 0.616 5.086 4.470 -0.001 0.000 0.280 27 S C 0.118 174.848 174.600 0.217 0.000 1.109 27 S CA -0.016 58.282 58.200 0.164 0.000 0.905 27 S CB 2.008 65.350 63.200 0.236 0.000 1.081 27 S HN 0.954 nan 8.310 nan 0.000 0.477 28 S N -0.555 115.132 115.700 -0.022 0.000 2.666 28 S HA 0.386 4.856 4.470 -0.001 0.000 0.239 28 S C -0.010 174.243 174.600 -0.578 0.000 1.031 28 S CA -0.316 57.832 58.200 -0.087 0.000 1.015 28 S CB -0.151 63.038 63.200 -0.018 0.000 0.981 28 S HN 0.891 nan 8.310 nan 0.000 0.547 29 E N 0.454 120.110 120.200 -0.906 0.000 2.363 29 E HA 0.439 4.788 4.350 -0.001 0.000 0.281 29 E C -1.745 174.486 176.600 -0.615 0.000 0.953 29 E CA -0.359 55.565 56.400 -0.794 0.000 0.778 29 E CB 1.843 31.356 29.700 -0.311 0.000 1.220 29 E HN 0.093 nan 8.360 nan 0.000 0.431 30 S N 2.474 117.988 115.700 -0.309 0.000 2.457 30 S HA 0.449 4.919 4.470 -0.001 0.000 0.289 30 S C -0.498 174.152 174.600 0.083 0.000 1.163 30 S CA -0.555 57.684 58.200 0.065 0.000 1.078 30 S CB 0.752 64.138 63.200 0.309 0.000 0.987 30 S HN 0.315 nan 8.310 nan 0.000 0.482 31 R N 3.198 123.737 120.500 0.064 0.000 2.275 31 R HA 0.391 4.731 4.340 -0.001 0.000 0.326 31 R C -0.778 175.578 176.300 0.093 0.000 0.973 31 R CA -0.598 55.531 56.100 0.049 0.000 0.854 31 R CB 0.649 30.951 30.300 0.003 0.000 1.156 31 R HN 0.502 nan 8.270 nan 0.000 0.487 32 N N 0.955 119.737 118.700 0.137 0.000 2.432 32 N HA 0.414 5.154 4.740 -0.001 0.000 0.292 32 N C -0.927 174.651 175.510 0.113 0.000 1.193 32 N CA -0.708 52.431 53.050 0.149 0.000 0.878 32 N CB 2.082 40.703 38.487 0.225 0.000 1.252 32 N HN 0.070 nan 8.380 nan 0.000 0.520 33 V N 0.513 120.488 119.914 0.102 0.000 2.378 33 V HA 0.251 4.371 4.120 -0.001 0.000 0.288 33 V C 0.162 176.313 176.094 0.094 0.000 1.016 33 V CA -0.753 61.597 62.300 0.083 0.000 0.840 33 V CB 1.197 33.061 31.823 0.068 0.000 0.994 33 V HN 0.600 nan 8.190 nan 0.000 0.431 34 E N 3.714 123.975 120.200 0.103 0.000 2.283 34 E HA 0.521 4.871 4.350 -0.001 0.000 0.278 34 E C -1.211 175.456 176.600 0.111 0.000 1.027 34 E CA -0.384 56.091 56.400 0.124 0.000 0.843 34 E CB 1.616 31.404 29.700 0.148 0.000 1.062 34 E HN 0.490 nan 8.360 nan 0.000 0.401 35 V N 4.602 124.588 119.914 0.119 0.000 2.417 35 V HA 0.264 4.383 4.120 -0.001 0.000 0.291 35 V C -0.332 175.791 176.094 0.049 0.000 1.024 35 V CA -0.576 61.768 62.300 0.074 0.000 0.861 35 V CB 1.496 33.354 31.823 0.057 0.000 0.985 35 V HN 0.733 nan 8.190 nan 0.000 0.436 36 E N 4.982 125.159 120.200 -0.039 0.000 2.165 36 E HA 0.549 4.899 4.350 -0.001 0.000 0.266 36 E C -1.386 175.088 176.600 -0.210 0.000 0.889 36 E CA -0.605 55.635 56.400 -0.266 0.000 0.756 36 E CB 1.516 31.102 29.700 -0.191 0.000 1.131 36 E HN 0.644 nan 8.360 nan 0.000 0.411 37 I N 4.700 125.113 120.570 -0.261 0.000 2.354 37 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 37 I C -0.605 175.411 176.117 -0.168 0.000 0.989 37 I CA -0.983 60.225 61.300 -0.153 0.000 1.188 37 I CB 1.714 39.657 38.000 -0.095 0.000 1.342 37 I HN 0.304 nan 8.210 nan 0.000 0.457 38 V N 7.253 127.105 119.914 -0.105 0.000 2.459 38 V HA 0.455 4.574 4.120 -0.001 0.000 0.295 38 V C 0.184 176.250 176.094 -0.046 0.000 1.029 38 V CA -0.617 61.636 62.300 -0.078 0.000 0.874 38 V CB 1.674 33.465 31.823 -0.053 0.000 0.985 38 V HN 0.497 nan 8.190 nan 0.000 0.438 39 L N 3.288 124.489 121.223 -0.036 0.000 2.387 39 L HA 0.468 4.808 4.340 -0.001 0.000 0.266 39 L C 1.718 178.581 176.870 -0.012 0.000 1.059 39 L CA -0.603 54.224 54.840 -0.021 0.000 0.801 39 L CB 1.225 43.273 42.059 -0.017 0.000 1.223 39 L HN 0.850 nan 8.230 nan 0.000 0.456 40 E N -0.061 120.134 120.200 -0.008 0.000 2.204 40 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 40 E C 1.559 178.159 176.600 -0.001 0.000 0.990 40 E CA 1.438 57.836 56.400 -0.004 0.000 0.821 40 E CB -0.038 29.661 29.700 -0.003 0.000 0.750 40 E HN 0.712 nan 8.360 nan 0.000 0.477 41 S N -0.207 115.493 115.700 -0.001 0.000 2.481 41 S HA 0.126 4.596 4.470 -0.001 0.000 0.231 41 S C 1.781 176.384 174.600 0.005 0.000 0.996 41 S CA 0.617 58.819 58.200 0.002 0.000 0.942 41 S CB -0.059 63.143 63.200 0.002 0.000 0.768 41 S HN 0.659 nan 8.310 nan 0.000 0.520 42 G N 0.061 108.863 108.800 0.003 0.000 2.213 42 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.236 42 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.236 42 G C 0.116 175.022 174.900 0.010 0.000 0.991 42 G CA -0.084 45.020 45.100 0.007 0.000 0.629 42 G HN 0.666 nan 8.290 nan 0.000 0.517 43 V N 1.649 121.566 119.914 0.005 0.000 2.673 43 V HA 0.340 4.459 4.120 -0.001 0.000 0.303 43 V C 0.655 176.739 176.094 -0.016 0.000 1.046 43 V CA 0.724 63.028 62.300 0.007 0.000 1.126 43 V CB 1.201 33.026 31.823 0.002 0.000 0.934 43 V HN 0.365 nan 8.190 nan 0.000 0.487 44 K N 3.433 123.829 120.400 -0.006 0.000 2.376 44 K HA 0.643 4.963 4.320 -0.001 0.000 0.257 44 K C 0.037 176.557 176.600 -0.134 0.000 0.939 44 K CA -0.386 55.837 56.287 -0.106 0.000 0.809 44 K CB 2.120 34.588 32.500 -0.053 0.000 1.121 44 K HN 0.841 nan 8.250 nan 0.000 0.425 45 G N 1.955 110.590 108.800 -0.275 0.000 2.420 45 G HA2 0.572 4.531 3.960 -0.001 0.000 0.331 45 G HA3 0.572 4.531 3.960 -0.001 0.000 0.331 45 G C -1.487 173.198 174.900 -0.357 0.000 1.168 45 G CA -0.378 44.626 45.100 -0.160 0.000 0.936 45 G HN 0.420 nan 8.290 nan 0.000 0.479 46 Y N -0.372 119.985 120.300 0.096 0.000 2.477 46 Y HA 0.679 5.228 4.550 -0.001 0.000 0.347 46 Y C 0.681 176.694 175.900 0.188 0.000 0.981 46 Y CA -0.450 57.717 58.100 0.111 0.000 1.033 46 Y CB 2.912 41.418 38.460 0.077 0.000 1.245 46 Y HN 0.845 nan 8.280 nan 0.000 0.455 47 G N 0.877 109.844 108.800 0.279 0.000 2.733 47 G HA2 0.628 4.587 3.960 -0.001 0.000 0.288 47 G HA3 0.628 4.587 3.960 -0.001 0.000 0.288 47 G C -1.975 173.002 174.900 0.128 0.000 1.373 47 G CA -0.813 44.413 45.100 0.210 0.000 0.895 47 G HN 0.502 nan 8.290 nan 0.000 0.479 48 E N -0.654 119.580 120.200 0.056 0.000 2.290 48 E HA 0.573 4.922 4.350 -0.001 0.000 0.274 48 E C -0.897 175.723 176.600 0.034 0.000 0.889 48 E CA -0.955 55.475 56.400 0.050 0.000 0.760 48 E CB 2.003 31.715 29.700 0.021 0.000 1.206 48 E HN 0.711 nan 8.360 nan 0.000 0.419 49 A N 3.106 125.961 122.820 0.058 0.000 2.249 49 A HA 0.414 4.733 4.320 -0.001 0.000 0.314 49 A C -0.462 177.163 177.584 0.069 0.000 1.290 49 A CA -0.467 51.605 52.037 0.058 0.000 0.893 49 A CB 1.318 20.363 19.000 0.075 0.000 1.165 49 A HN 0.331 nan 8.150 nan 0.000 0.530 50 S N 4.945 120.678 115.700 0.056 0.000 2.528 50 S HA 0.532 5.001 4.470 -0.001 0.000 0.303 50 S C -2.370 172.276 174.600 0.076 0.000 1.123 50 S CA -1.467 56.777 58.200 0.073 0.000 1.138 50 S CB 0.180 63.415 63.200 0.058 0.000 0.984 50 S HN 0.641 nan 8.310 nan 0.000 0.474 51 P HA 0.222 nan 4.420 nan 0.000 0.274 51 P C -0.854 176.507 177.300 0.102 0.000 1.231 51 P CA -0.404 62.752 63.100 0.094 0.000 0.790 51 P CB 1.077 32.840 31.700 0.105 0.000 0.951 52 S N 1.475 117.233 115.700 0.096 0.000 2.707 52 S HA 0.291 4.761 4.470 -0.001 0.000 0.312 52 S C 0.417 175.098 174.600 0.135 0.000 1.116 52 S CA -0.646 57.620 58.200 0.110 0.000 1.078 52 S CB -0.226 63.016 63.200 0.069 0.000 0.997 52 S HN 0.326 nan 8.310 nan 0.000 0.477 53 F N 5.558 125.512 119.950 0.007 0.000 2.146 53 F HA 0.086 4.613 4.527 -0.001 0.000 0.298 53 F C 2.275 178.069 175.800 -0.009 0.000 1.096 53 F CA 1.693 59.688 58.000 -0.007 0.000 1.275 53 F CB -0.111 38.887 39.000 -0.004 0.000 1.008 53 F HN 0.680 nan 8.300 nan 0.000 0.480 54 R N -0.354 120.154 120.500 0.013 0.000 2.075 54 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 54 R C 1.842 178.075 176.300 -0.111 0.000 1.126 54 R CA 1.941 57.989 56.100 -0.086 0.000 0.963 54 R CB -0.313 29.991 30.300 0.008 0.000 0.858 54 R HN 0.290 nan 8.270 nan 0.000 0.435 55 V N 0.576 120.457 119.914 -0.055 0.000 2.575 55 V HA -0.003 4.116 4.120 -0.001 0.000 0.242 55 V C 1.214 177.273 176.094 -0.058 0.000 1.045 55 V CA 1.184 63.455 62.300 -0.048 0.000 1.065 55 V CB -0.115 31.700 31.823 -0.013 0.000 0.717 55 V HN 0.335 nan 8.190 nan 0.000 0.467 56 N N -0.235 118.435 118.700 -0.049 0.000 2.220 56 N HA 0.169 4.909 4.740 -0.001 0.000 0.195 56 N C 1.548 177.004 175.510 -0.090 0.000 1.123 56 N CA 0.987 54.010 53.050 -0.045 0.000 0.874 56 N CB 1.200 39.681 38.487 -0.009 0.000 0.995 56 N HN 0.510 nan 8.380 nan 0.000 0.498 57 G N 1.155 109.865 108.800 -0.151 0.000 2.162 57 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 57 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 57 G C -0.127 174.765 174.900 -0.013 0.000 0.976 57 G CA 0.182 45.146 45.100 -0.226 0.000 0.655 57 G HN 0.401 nan 8.290 nan 0.000 0.533 58 E N -0.061 120.175 120.200 0.060 0.000 2.349 58 E HA 0.630 4.979 4.350 -0.001 0.000 0.262 58 E C 0.594 177.327 176.600 0.223 0.000 1.088 58 E CA -0.339 56.109 56.400 0.080 0.000 0.899 58 E CB 0.716 30.447 29.700 0.051 0.000 1.044 58 E HN 0.343 nan 8.360 nan 0.000 0.420 59 R N 1.167 121.743 120.500 0.126 0.000 2.628 59 R HA 0.163 4.502 4.340 -0.001 0.000 0.288 59 R C 0.497 176.841 176.300 0.075 0.000 0.980 59 R CA -0.472 55.668 56.100 0.067 0.000 0.891 59 R CB 1.774 32.069 30.300 -0.008 0.000 1.188 59 R HN 0.374 nan 8.270 nan 0.000 0.450 60 V N 2.895 122.840 119.914 0.052 0.000 2.392 60 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 60 V C 1.266 177.395 176.094 0.059 0.000 1.059 60 V CA 2.304 64.640 62.300 0.061 0.000 1.051 60 V CB -0.077 31.770 31.823 0.040 0.000 0.658 60 V HN 0.756 nan 8.190 nan 0.000 0.455 61 E N 0.989 121.210 120.200 0.034 0.000 2.118 61 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 61 E C 2.227 178.867 176.600 0.066 0.000 0.992 61 E CA 1.694 58.113 56.400 0.031 0.000 0.804 61 E CB -0.704 29.001 29.700 0.009 0.000 0.741 61 E HN 0.713 nan 8.360 nan 0.000 0.458 62 A N 0.399 123.284 122.820 0.108 0.000 1.897 62 A HA -0.093 4.226 4.320 -0.001 0.000 0.215 62 A C 2.069 179.819 177.584 0.277 0.000 1.181 62 A CA 0.924 53.081 52.037 0.200 0.000 0.620 62 A CB -0.536 18.596 19.000 0.220 0.000 0.821 62 A HN 0.146 nan 8.150 nan 0.000 0.443 63 L N -0.219 121.166 121.223 0.269 0.000 1.989 63 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 63 L C 2.504 179.393 176.870 0.033 0.000 1.071 63 L CA 1.642 56.591 54.840 0.182 0.000 0.749 63 L CB -0.771 41.393 42.059 0.175 0.000 0.890 63 L HN 0.367 nan 8.230 nan 0.000 0.431 64 L N -1.120 120.129 121.223 0.043 0.000 2.127 64 L HA -0.215 4.125 4.340 -0.001 0.000 0.211 64 L C 2.580 179.444 176.870 -0.010 0.000 1.089 64 L CA 1.080 55.927 54.840 0.011 0.000 0.757 64 L CB -0.794 41.275 42.059 0.016 0.000 0.899 64 L HN 0.298 nan 8.230 nan 0.000 0.434 65 A N 0.612 123.434 122.820 0.003 0.000 2.070 65 A HA -0.112 4.208 4.320 -0.001 0.000 0.220 65 A C 1.951 179.504 177.584 -0.052 0.000 1.159 65 A CA 1.396 53.428 52.037 -0.008 0.000 0.656 65 A CB -0.700 18.316 19.000 0.026 0.000 0.800 65 A HN 0.619 nan 8.150 nan 0.000 0.453 66 I N -3.675 116.824 120.570 -0.118 0.000 3.891 66 I HA 0.276 4.445 4.170 -0.001 0.000 0.331 66 I C 1.273 177.295 176.117 -0.159 0.000 1.406 66 I CA 0.404 61.587 61.300 -0.196 0.000 1.139 66 I CB -0.011 37.725 38.000 -0.440 0.000 1.056 66 I HN 0.305 nan 8.210 nan 0.000 0.399 67 E N 2.310 122.451 120.200 -0.099 0.000 2.070 67 E HA -0.345 4.004 4.350 -0.001 0.000 0.197 67 E C 1.820 178.381 176.600 -0.065 0.000 1.004 67 E CA 2.314 58.671 56.400 -0.071 0.000 0.805 67 E CB -0.028 29.647 29.700 -0.042 0.000 0.744 67 E HN 0.688 nan 8.360 nan 0.000 0.451 68 N N -0.104 118.562 118.700 -0.056 0.000 2.120 68 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 68 N C 1.590 177.070 175.510 -0.051 0.000 1.024 68 N CA 1.691 54.715 53.050 -0.044 0.000 0.852 68 N CB -0.272 38.194 38.487 -0.034 0.000 1.003 68 N HN 0.266 nan 8.380 nan 0.000 0.424 69 A N 0.038 122.815 122.820 -0.071 0.000 1.883 69 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 69 A C 2.407 179.947 177.584 -0.074 0.000 1.186 69 A CA 1.788 53.780 52.037 -0.076 0.000 0.624 69 A CB -1.029 17.906 19.000 -0.108 0.000 0.822 69 A HN 0.177 nan 8.150 nan 0.000 0.444 70 V N 0.069 119.925 119.914 -0.096 0.000 2.287 70 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 70 V C 2.649 178.718 176.094 -0.042 0.000 1.053 70 V CA 2.391 64.645 62.300 -0.076 0.000 1.027 70 V CB -0.865 30.904 31.823 -0.090 0.000 0.646 70 V HN 0.660 nan 8.190 nan 0.000 0.447 71 R N 0.195 120.671 120.500 -0.040 0.000 2.083 71 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 71 R C 1.655 177.944 176.300 -0.018 0.000 1.137 71 R CA 1.426 57.511 56.100 -0.026 0.000 0.951 71 R CB -0.183 30.102 30.300 -0.025 0.000 0.851 71 R HN 0.568 nan 8.270 nan 0.000 0.434 75 T N 2.865 117.422 114.554 0.005 0.000 2.902 75 T HA 0.421 4.771 4.350 -0.001 0.000 0.301 75 T C 1.274 175.975 174.700 0.003 0.000 1.012 75 T CA 1.581 63.681 62.100 0.001 0.000 1.151 75 T CB 0.977 69.842 68.868 -0.004 0.000 0.946 75 T HN 0.926 nan 8.240 nan 0.000 0.542 76 G N 2.943 111.744 108.800 0.002 0.000 2.213 76 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.236 76 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.236 76 G C 0.206 175.108 174.900 0.004 0.000 0.991 76 G CA -0.367 44.734 45.100 0.002 0.000 0.629 76 G HN 0.716 nan 8.290 nan 0.000 0.517 77 I N 1.718 122.293 120.570 0.009 0.000 2.428 77 I HA 0.267 4.436 4.170 -0.001 0.000 0.289 77 I C 0.113 176.236 176.117 0.010 0.000 1.019 77 I CA -0.664 60.643 61.300 0.011 0.000 1.351 77 I CB 1.019 39.032 38.000 0.021 0.000 1.412 77 I HN 0.019 nan 8.210 nan 0.000 0.513 78 D N 4.976 125.379 120.400 0.005 0.000 2.351 78 D HA 0.045 4.685 4.640 -0.001 0.000 0.251 78 D C 1.134 177.442 176.300 0.014 0.000 1.137 78 D CA -0.217 53.786 54.000 0.005 0.000 0.879 78 D CB 1.848 42.647 40.800 -0.001 0.000 1.181 78 D HN 0.417 nan 8.370 nan 0.000 0.448 79 V N 3.382 123.307 119.914 0.019 0.000 2.867 79 V HA -0.214 3.905 4.120 -0.001 0.000 0.260 79 V C 2.127 178.258 176.094 0.063 0.000 1.099 79 V CA 1.694 64.016 62.300 0.038 0.000 1.122 79 V CB -0.885 30.949 31.823 0.018 0.000 0.708 79 V HN 0.638 nan 8.190 nan 0.000 0.490 80 R N 1.265 121.788 120.500 0.039 0.000 2.189 80 R HA -0.010 4.329 4.340 -0.001 0.000 0.223 80 R C 0.996 177.295 176.300 -0.001 0.000 1.092 80 R CA 1.546 57.673 56.100 0.046 0.000 0.989 80 R CB -0.777 29.534 30.300 0.018 0.000 0.876 80 R HN 0.554 nan 8.270 nan 0.000 0.457 81 N N 1.694 120.373 118.700 -0.035 0.000 3.052 81 N HA -0.022 4.718 4.740 -0.001 0.000 0.302 81 N C 0.069 175.492 175.510 -0.145 0.000 1.332 81 N CA -0.104 52.877 53.050 -0.116 0.000 1.129 81 N CB 0.328 38.771 38.487 -0.073 0.000 1.436 81 N HN 0.487 nan 8.380 nan 0.000 0.536 82 Y N -0.413 119.777 120.300 -0.185 0.000 2.333 82 Y HA 0.007 4.557 4.550 -0.001 0.000 0.290 82 Y C 2.083 177.714 175.900 -0.448 0.000 1.144 82 Y CA 0.705 58.618 58.100 -0.311 0.000 1.228 82 Y CB -0.450 37.745 38.460 -0.440 0.000 0.985 82 Y HN 0.136 nan 8.280 nan 0.000 0.542 83 A N 1.540 123.926 122.820 -0.723 0.000 1.972 83 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 83 A C 2.314 179.840 177.584 -0.097 0.000 1.169 83 A CA 1.561 53.347 52.037 -0.417 0.000 0.635 83 A CB -0.613 18.142 19.000 -0.408 0.000 0.810 83 A HN 0.574 nan 8.150 nan 0.000 0.446 84 R N -0.604 119.843 120.500 -0.089 0.000 2.075 84 R HA 0.001 4.341 4.340 -0.001 0.000 0.232 84 R C 1.944 178.295 176.300 0.084 0.000 1.126 84 R CA 1.515 57.617 56.100 0.004 0.000 0.963 84 R CB -0.472 29.820 30.300 -0.013 0.000 0.858 84 R HN 0.552 nan 8.270 nan 0.000 0.435 85 I N 0.168 120.806 120.570 0.114 0.000 2.226 85 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 85 I C 1.844 178.178 176.117 0.361 0.000 1.100 85 I CA 1.161 62.587 61.300 0.210 0.000 1.374 85 I CB -0.220 37.916 38.000 0.227 0.000 1.057 85 I HN 0.026 nan 8.210 nan 0.000 0.413 86 F N 1.063 121.078 119.950 0.108 0.000 2.134 86 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 86 F C 2.617 178.476 175.800 0.098 0.000 1.097 86 F CA 1.482 59.554 58.000 0.119 0.000 1.264 86 F CB -0.990 38.103 39.000 0.156 0.000 1.001 86 F HN 0.167 nan 8.300 nan 0.000 0.479 87 E N 0.456 120.823 120.200 0.278 0.000 2.077 87 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 87 E C 2.326 179.017 176.600 0.150 0.000 0.989 87 E CA 1.295 57.803 56.400 0.180 0.000 0.800 87 E CB -0.244 29.531 29.700 0.125 0.000 0.746 87 E HN 0.372 nan 8.360 nan 0.000 0.452 88 I N 0.986 121.639 120.570 0.138 0.000 2.179 88 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 88 I C 2.627 178.810 176.117 0.110 0.000 1.088 88 I CA 1.779 63.144 61.300 0.108 0.000 1.357 88 I CB -0.379 37.674 38.000 0.087 0.000 1.051 88 I HN 0.294 nan 8.210 nan 0.000 0.409 89 T N -3.097 111.531 114.554 0.122 0.000 3.085 89 T HA -0.077 4.272 4.350 -0.001 0.000 0.263 89 T C 1.374 176.140 174.700 0.109 0.000 1.127 89 T CA 0.683 62.840 62.100 0.095 0.000 1.103 89 T CB -0.348 68.565 68.868 0.075 0.000 0.921 89 T HN 0.166 nan 8.240 nan 0.000 0.510 90 D N 1.828 122.311 120.400 0.138 0.000 2.309 90 D HA -0.009 4.630 4.640 -0.001 0.000 0.212 90 D C 2.166 178.619 176.300 0.255 0.000 0.968 90 D CA 0.565 54.670 54.000 0.176 0.000 0.882 90 D CB -0.201 40.705 40.800 0.176 0.000 0.918 90 D HN 0.493 nan 8.370 nan 0.000 0.503 91 R N -0.163 120.463 120.500 0.211 0.000 2.237 91 R HA 0.067 4.407 4.340 -0.001 0.000 0.219 91 R C 1.179 177.554 176.300 0.126 0.000 1.080 91 R CA 0.274 56.513 56.100 0.232 0.000 0.995 91 R CB -0.012 30.372 30.300 0.139 0.000 0.875 91 R HN 0.186 nan 8.270 nan 0.000 0.462 92 L N 2.134 123.428 121.223 0.118 0.000 2.862 92 L HA 0.080 4.420 4.340 -0.001 0.000 0.240 92 L C 0.811 177.764 176.870 0.137 0.000 1.283 92 L CA -0.325 54.574 54.840 0.099 0.000 1.117 92 L CB -0.380 41.735 42.059 0.094 0.000 1.444 92 L HN 0.207 nan 8.230 nan 0.000 0.456 93 F N -1.456 118.577 119.950 0.137 0.000 2.451 93 F HA 0.067 4.594 4.527 -0.001 0.000 0.299 93 F C 1.875 177.705 175.800 0.049 0.000 1.101 93 F CA 0.654 58.708 58.000 0.089 0.000 1.436 93 F CB -0.820 38.222 39.000 0.070 0.000 1.074 93 F HN 0.034 nan 8.300 nan 0.000 0.553 94 G N -0.602 108.020 108.800 -0.296 0.000 2.712 94 G HA2 0.043 4.002 3.960 -0.001 0.000 0.212 94 G HA3 0.043 4.002 3.960 -0.001 0.000 0.212 94 G C 0.142 174.730 174.900 -0.520 0.000 1.142 94 G CA 0.001 44.877 45.100 -0.374 0.000 0.789 94 G HN 0.422 nan 8.290 nan 0.000 0.535 95 F N 0.542 120.457 119.950 -0.058 0.000 2.577 95 F HA 0.302 4.828 4.527 -0.001 0.000 0.342 95 F C -1.503 174.301 175.800 0.007 0.000 1.479 95 F CA -1.873 56.117 58.000 -0.017 0.000 1.110 95 F CB 1.962 40.944 39.000 -0.028 0.000 1.306 95 F HN -0.079 nan 8.300 nan 0.000 0.554 96 P HA -0.173 nan 4.420 nan 0.000 0.220 96 P C 1.640 178.986 177.300 0.078 0.000 1.148 96 P CA 1.498 64.660 63.100 0.103 0.000 0.803 96 P CB 0.162 31.908 31.700 0.076 0.000 0.782 97 S N -0.518 115.232 115.700 0.084 0.000 2.383 97 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 97 S C 1.995 176.638 174.600 0.072 0.000 1.026 97 S CA 0.750 58.989 58.200 0.064 0.000 0.981 97 S CB -1.522 61.721 63.200 0.070 0.000 0.818 97 S HN 0.002 nan 8.310 nan 0.000 0.472 98 L N 2.044 123.332 121.223 0.108 0.000 2.109 98 L HA 0.182 4.521 4.340 -0.001 0.000 0.207 98 L C 2.501 179.406 176.870 0.057 0.000 1.086 98 L CA 1.736 56.626 54.840 0.082 0.000 0.760 98 L CB -0.877 41.234 42.059 0.086 0.000 0.910 98 L HN 0.367 nan 8.230 nan 0.000 0.437 99 K N -0.371 120.071 120.400 0.070 0.000 2.034 99 K HA -0.269 4.051 4.320 -0.001 0.000 0.214 99 K C 1.967 178.564 176.600 -0.004 0.000 1.051 99 K CA 1.918 58.227 56.287 0.037 0.000 0.931 99 K CB -0.350 32.185 32.500 0.059 0.000 0.715 99 K HN 0.397 nan 8.250 nan 0.000 0.446 100 A N 0.988 123.807 122.820 -0.003 0.000 1.865 100 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 100 A C 2.399 180.005 177.584 0.037 0.000 1.191 100 A CA 2.330 54.356 52.037 -0.018 0.000 0.623 100 A CB -1.055 17.927 19.000 -0.029 0.000 0.826 100 A HN 0.578 nan 8.150 nan 0.000 0.444 101 A N -0.774 122.075 122.820 0.050 0.000 1.902 101 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 101 A C 2.253 179.902 177.584 0.109 0.000 1.181 101 A CA 1.918 54.008 52.037 0.087 0.000 0.623 101 A CB -0.957 18.084 19.000 0.069 0.000 0.818 101 A HN 0.439 nan 8.150 nan 0.000 0.443 102 V N -0.127 119.827 119.914 0.067 0.000 2.358 102 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 102 V C 2.624 178.768 176.094 0.083 0.000 1.047 102 V CA 2.178 64.516 62.300 0.063 0.000 1.035 102 V CB -0.930 30.917 31.823 0.041 0.000 0.658 102 V HN 0.634 nan 8.190 nan 0.000 0.452 103 Q N -1.104 118.718 119.800 0.036 0.000 2.084 103 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 103 Q C 2.152 178.217 176.000 0.109 0.000 0.978 103 Q CA 2.035 57.833 55.803 -0.008 0.000 0.844 103 Q CB -0.249 28.213 28.738 -0.460 0.000 0.898 103 Q HN 0.659 nan 8.270 nan 0.000 0.426 104 F N 0.944 120.900 119.950 0.010 0.000 2.146 104 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 104 F C 2.192 178.021 175.800 0.048 0.000 1.096 104 F CA 1.137 59.163 58.000 0.043 0.000 1.275 104 F CB -0.242 38.773 39.000 0.024 0.000 1.008 104 F HN 0.005 nan 8.300 nan 0.000 0.480 105 A N -0.509 122.423 122.820 0.187 0.000 1.940 105 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 105 A C 2.165 179.729 177.584 -0.032 0.000 1.176 105 A CA 2.361 54.448 52.037 0.083 0.000 0.631 105 A CB -1.443 17.597 19.000 0.066 0.000 0.814 105 A HN 0.442 nan 8.150 nan 0.000 0.446 106 T N 0.475 115.032 114.554 0.005 0.000 2.684 106 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 106 T C 1.787 176.434 174.700 -0.088 0.000 1.036 106 T CA 1.533 63.641 62.100 0.014 0.000 1.148 106 T CB -0.376 68.586 68.868 0.156 0.000 0.863 106 T HN 0.397 nan 8.240 nan 0.000 0.436 107 L N 0.755 121.863 121.223 -0.191 0.000 2.141 107 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 107 L C 2.553 179.195 176.870 -0.381 0.000 1.094 107 L CA 1.203 55.835 54.840 -0.346 0.000 0.763 107 L CB -0.571 41.216 42.059 -0.453 0.000 0.908 107 L HN 0.242 nan 8.230 nan 0.000 0.437 108 D N 0.308 120.442 120.400 -0.443 0.000 2.097 108 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 108 D C 2.151 178.382 176.300 -0.115 0.000 0.989 108 D CA 1.505 55.348 54.000 -0.262 0.000 0.827 108 D CB 0.200 40.952 40.800 -0.081 0.000 0.966 108 D HN 0.227 nan 8.370 nan 0.000 0.456 109 A N 0.099 122.862 122.820 -0.095 0.000 1.873 109 A HA -0.082 4.237 4.320 -0.001 0.000 0.215 109 A C 2.192 179.745 177.584 -0.052 0.000 1.186 109 A CA 1.435 53.438 52.037 -0.057 0.000 0.616 109 A CB -0.978 17.988 19.000 -0.056 0.000 0.823 109 A HN 0.373 nan 8.150 nan 0.000 0.442 110 L N 1.073 122.253 121.223 -0.072 0.000 2.012 110 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 110 L C 2.735 179.573 176.870 -0.052 0.000 1.073 110 L CA 3.028 57.834 54.840 -0.057 0.000 0.748 110 L CB -0.805 41.208 42.059 -0.077 0.000 0.891 110 L HN 0.509 nan 8.230 nan 0.000 0.431 111 S N -1.380 114.271 115.700 -0.081 0.000 2.383 111 S HA -0.279 4.190 4.470 -0.001 0.000 0.229 111 S C 1.883 176.479 174.600 -0.007 0.000 1.030 111 S CA 1.360 59.533 58.200 -0.045 0.000 1.002 111 S CB -0.786 62.374 63.200 -0.067 0.000 0.829 111 S HN 0.694 nan 8.310 nan 0.000 0.467 112 Q N 1.024 120.818 119.800 -0.009 0.000 2.084 112 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 112 Q C 2.322 178.329 176.000 0.012 0.000 0.978 112 Q CA 1.570 57.381 55.803 0.014 0.000 0.844 112 Q CB -0.247 28.503 28.738 0.020 0.000 0.898 112 Q HN 0.718 nan 8.270 nan 0.000 0.426 113 E N 0.334 120.536 120.200 0.002 0.000 2.204 113 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 113 E C 1.614 178.218 176.600 0.007 0.000 0.989 113 E CA 0.669 57.072 56.400 0.004 0.000 0.824 113 E CB 0.088 29.788 29.700 0.000 0.000 0.756 113 E HN 0.368 nan 8.360 nan 0.000 0.477 114 L N -0.522 120.705 121.223 0.006 0.000 2.592 114 L HA 0.169 4.508 4.340 -0.001 0.000 0.227 114 L C 1.197 178.075 176.870 0.013 0.000 1.127 114 L CA 0.238 55.084 54.840 0.009 0.000 0.884 114 L CB 0.162 42.227 42.059 0.010 0.000 1.065 114 L HN 0.195 nan 8.230 nan 0.000 0.457 115 G N 0.629 109.440 108.800 0.019 0.000 2.176 115 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.252 115 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.252 115 G C 0.188 175.109 174.900 0.036 0.000 1.024 115 G CA 0.595 45.709 45.100 0.024 0.000 0.755 115 G HN 0.338 nan 8.290 nan 0.000 0.507 116 T N -1.675 112.913 114.554 0.057 0.000 2.591 116 T HA 0.710 5.059 4.350 -0.001 0.000 0.274 116 T C -0.515 174.281 174.700 0.159 0.000 0.945 116 T CA 0.080 62.246 62.100 0.111 0.000 1.087 116 T CB 1.331 70.258 68.868 0.099 0.000 1.416 116 T HN 0.327 nan 8.240 nan 0.000 0.514 117 Q N 0.105 120.075 119.800 0.283 0.000 2.399 117 Q HA 0.506 4.846 4.340 -0.001 0.000 0.276 117 Q C 1.023 177.090 176.000 0.113 0.000 1.098 117 Q CA -0.880 55.045 55.803 0.203 0.000 0.827 117 Q CB 2.166 31.095 28.738 0.318 0.000 1.386 117 Q HN 0.393 nan 8.270 nan 0.000 0.443 118 V N 0.277 120.161 119.914 -0.051 0.000 2.332 118 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 118 V C 2.327 178.475 176.094 0.090 0.000 1.055 118 V CA 2.407 64.658 62.300 -0.081 0.000 1.038 118 V CB -0.921 30.730 31.823 -0.287 0.000 0.651 118 V HN 1.092 nan 8.190 nan 0.000 0.450 119 C N -0.518 118.947 119.300 0.276 0.000 2.403 119 C HA -0.230 4.229 4.460 -0.001 0.000 0.277 119 C C 2.499 177.414 174.990 -0.126 0.000 1.248 119 C CA 0.756 59.780 59.018 0.011 0.000 1.762 119 C CB -1.727 25.891 27.740 -0.204 0.000 2.014 119 C HN 0.550 nan 8.230 nan 0.000 0.486 120 Y N 1.632 121.991 120.300 0.098 0.000 2.220 120 Y HA 0.099 4.649 4.550 -0.001 0.000 0.291 120 Y C 2.664 178.572 175.900 0.014 0.000 1.129 120 Y CA 1.048 59.175 58.100 0.044 0.000 1.161 120 Y CB -0.863 37.623 38.460 0.044 0.000 0.997 120 Y HN 0.241 nan 8.280 nan 0.000 0.522 121 L N -0.500 120.801 121.223 0.130 0.000 2.129 121 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 121 L C 1.738 178.618 176.870 0.017 0.000 1.087 121 L CA 1.308 56.169 54.840 0.036 0.000 0.757 121 L CB -0.614 41.408 42.059 -0.061 0.000 0.896 121 L HN 0.278 nan 8.230 nan 0.000 0.434 122 L N -1.133 120.094 121.223 0.006 0.000 2.591 122 L HA 0.151 4.491 4.340 -0.001 0.000 0.228 122 L C 1.455 178.304 176.870 -0.036 0.000 1.133 122 L CA 0.649 55.469 54.840 -0.033 0.000 0.880 122 L CB -0.003 42.005 42.059 -0.084 0.000 1.033 122 L HN 0.483 nan 8.230 nan 0.000 0.450 123 G N -1.244 107.567 108.800 0.018 0.000 2.480 123 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.193 123 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.193 123 G C 0.874 175.817 174.900 0.071 0.000 1.004 123 G CA -0.239 44.878 45.100 0.028 0.000 0.696 123 G HN 0.380 nan 8.290 nan 0.000 0.478 124 G N 0.684 109.523 108.800 0.067 0.000 2.305 124 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.287 124 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.287 124 G C 0.884 175.824 174.900 0.067 0.000 1.036 124 G CA 1.631 46.796 45.100 0.109 0.000 0.887 124 G HN 1.059 nan 8.290 nan 0.000 0.505 125 K N -0.877 119.526 120.400 0.005 0.000 2.097 125 K HA 0.022 4.342 4.320 -0.001 0.000 0.205 125 K C 1.466 178.070 176.600 0.007 0.000 1.050 125 K CA 0.924 57.213 56.287 0.003 0.000 0.938 125 K CB 0.037 32.522 32.500 -0.025 0.000 0.718 125 K HN 0.531 nan 8.250 nan 0.000 0.442 126 R N -0.201 120.294 120.500 -0.009 0.000 2.803 126 R HA 0.148 4.488 4.340 -0.001 0.000 0.276 126 R C -0.519 175.766 176.300 -0.026 0.000 0.978 126 R CA -0.715 55.380 56.100 -0.009 0.000 0.939 126 R CB 1.613 31.908 30.300 -0.008 0.000 1.179 126 R HN 0.019 nan 8.270 nan 0.000 0.472 127 D N 0.393 120.786 120.400 -0.012 0.000 2.392 127 D HA 0.024 4.664 4.640 -0.001 0.000 0.206 127 D C -0.234 176.044 176.300 -0.036 0.000 1.046 127 D CA 0.865 54.858 54.000 -0.012 0.000 0.865 127 D CB 0.790 41.603 40.800 0.020 0.000 0.969 127 D HN 0.452 nan 8.370 nan 0.000 0.509 128 E N 0.537 120.709 120.200 -0.046 0.000 2.343 128 E HA 0.470 4.819 4.350 -0.001 0.000 0.278 128 E C -1.207 175.332 176.600 -0.101 0.000 0.910 128 E CA -0.694 55.668 56.400 -0.063 0.000 0.757 128 E CB 2.003 31.680 29.700 -0.039 0.000 1.218 128 E HN 0.007 nan 8.360 nan 0.000 0.435 129 I N -0.631 119.839 120.570 -0.168 0.000 3.145 129 I HA 0.664 4.833 4.170 -0.001 0.000 0.313 129 I C -1.051 174.935 176.117 -0.218 0.000 1.122 129 I CA -0.869 60.247 61.300 -0.307 0.000 0.987 129 I CB 2.235 39.809 38.000 -0.710 0.000 1.236 129 I HN 0.524 nan 8.210 nan 0.000 0.453 130 E N 1.546 121.636 120.200 -0.183 0.000 2.256 130 E HA 0.385 4.734 4.350 -0.001 0.000 0.268 130 E C -1.551 175.110 176.600 0.102 0.000 0.877 130 E CA -0.518 55.875 56.400 -0.012 0.000 0.757 130 E CB 2.394 32.117 29.700 0.039 0.000 1.183 130 E HN 0.780 nan 8.360 nan 0.000 0.418 131 T N 2.482 117.131 114.554 0.158 0.000 2.929 131 T HA 0.256 4.605 4.350 -0.001 0.000 0.284 131 T C -0.372 174.527 174.700 0.332 0.000 1.014 131 T CA -0.625 61.621 62.100 0.243 0.000 1.051 131 T CB 0.905 69.903 68.868 0.215 0.000 1.028 131 T HN 0.621 nan 8.240 nan 0.000 0.485 132 D N 2.085 122.626 120.400 0.236 0.000 2.414 132 D HA 0.382 5.022 4.640 -0.001 0.000 0.251 132 D C -0.223 175.998 176.300 -0.133 0.000 1.252 132 D CA -0.380 53.704 54.000 0.140 0.000 0.999 132 D CB 0.510 41.349 40.800 0.064 0.000 1.093 132 D HN 0.540 nan 8.370 nan 0.000 0.515 133 K N -1.630 118.505 120.400 -0.441 0.000 2.435 133 K HA 0.463 4.783 4.320 -0.001 0.000 0.251 133 K C -1.309 175.103 176.600 -0.314 0.000 0.954 133 K CA -0.753 55.170 56.287 -0.606 0.000 0.820 133 K CB 1.896 33.610 32.500 -1.309 0.000 1.292 133 K HN 0.497 nan 8.250 nan 0.000 0.436 134 T N 1.742 116.154 114.554 -0.236 0.000 2.829 134 T HA 0.286 4.636 4.350 -0.001 0.000 0.282 134 T C -0.716 173.964 174.700 -0.032 0.000 0.990 134 T CA -0.607 61.439 62.100 -0.089 0.000 1.028 134 T CB 1.253 70.112 68.868 -0.015 0.000 0.951 134 T HN 0.242 nan 8.240 nan 0.000 0.460 135 V N 3.557 123.480 119.914 0.014 0.000 2.348 135 V HA 0.508 4.628 4.120 -0.001 0.000 0.270 135 V C 1.096 177.234 176.094 0.074 0.000 1.037 135 V CA -0.624 61.698 62.300 0.036 0.000 0.872 135 V CB 0.843 32.672 31.823 0.011 0.000 1.002 135 V HN 1.040 nan 8.190 nan 0.000 0.464 136 G N 4.409 113.290 108.800 0.135 0.000 2.616 136 G HA2 0.538 4.498 3.960 -0.001 0.000 0.268 136 G HA3 0.538 4.498 3.960 -0.001 0.000 0.268 136 G C -0.165 174.687 174.900 -0.079 0.000 1.213 136 G CA -0.784 44.345 45.100 0.048 0.000 0.926 136 G HN 0.631 nan 8.290 nan 0.000 0.523 137 I N 0.507 120.930 120.570 -0.245 0.000 2.575 137 I HA 0.277 4.446 4.170 -0.001 0.000 0.285 137 I C 0.241 176.286 176.117 -0.120 0.000 1.085 137 I CA 0.273 61.378 61.300 -0.325 0.000 1.403 137 I CB 1.059 38.598 38.000 -0.768 0.000 1.409 137 I HN 0.400 nan 8.210 nan 0.000 0.557 138 D N 1.817 122.191 120.400 -0.045 0.000 2.992 138 D HA 0.124 4.764 4.640 -0.001 0.000 0.349 138 D C -0.908 175.407 176.300 0.026 0.000 1.393 138 D CA -0.231 53.797 54.000 0.047 0.000 0.887 138 D CB 1.232 42.062 40.800 0.050 0.000 1.447 138 D HN 0.539 nan 8.370 nan 0.000 0.524 139 T N -0.883 113.692 114.554 0.035 0.000 2.855 139 T HA 0.195 4.545 4.350 -0.001 0.000 0.314 139 T C 1.843 176.551 174.700 0.014 0.000 1.077 139 T CA -0.276 61.839 62.100 0.025 0.000 1.095 139 T CB 0.582 69.465 68.868 0.026 0.000 0.987 139 T HN 0.148 nan 8.240 nan 0.000 0.546 140 V N 1.520 121.441 119.914 0.011 0.000 2.282 140 V HA -0.202 3.918 4.120 -0.001 0.000 0.249 140 V C 2.838 178.935 176.094 0.006 0.000 1.057 140 V CA 2.478 64.782 62.300 0.006 0.000 1.032 140 V CB -1.105 30.722 31.823 0.007 0.000 0.645 140 V HN 1.097 nan 8.190 nan 0.000 0.447 141 E N 0.206 120.412 120.200 0.010 0.000 2.070 141 E HA -0.284 4.066 4.350 -0.001 0.000 0.197 141 E C 2.037 178.647 176.600 0.016 0.000 1.004 141 E CA 1.771 58.178 56.400 0.012 0.000 0.805 141 E CB -0.102 29.606 29.700 0.014 0.000 0.744 141 E HN 0.607 nan 8.360 nan 0.000 0.451 142 N N 0.312 119.024 118.700 0.019 0.000 2.216 142 N HA -0.089 4.650 4.740 -0.001 0.000 0.183 142 N C 1.753 177.276 175.510 0.022 0.000 1.017 142 N CA 0.887 53.952 53.050 0.024 0.000 0.861 142 N CB -0.198 38.308 38.487 0.032 0.000 0.986 142 N HN 0.183 nan 8.380 nan 0.000 0.428 143 R N 0.260 120.768 120.500 0.013 0.000 2.081 143 R HA -0.004 4.336 4.340 -0.001 0.000 0.235 143 R C 2.113 178.417 176.300 0.007 0.000 1.131 143 R CA 0.909 57.013 56.100 0.006 0.000 0.960 143 R CB -0.518 29.776 30.300 -0.009 0.000 0.856 143 R HN 0.014 nan 8.270 nan 0.000 0.436 144 V N 1.708 121.624 119.914 0.004 0.000 2.295 144 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 144 V C 2.437 178.544 176.094 0.022 0.000 1.049 144 V CA 1.878 64.181 62.300 0.004 0.000 1.024 144 V CB -0.543 31.279 31.823 -0.001 0.000 0.648 144 V HN 0.338 nan 8.190 nan 0.000 0.447 145 K N 0.137 120.552 120.400 0.026 0.000 2.032 145 K HA -0.295 4.025 4.320 -0.001 0.000 0.209 145 K C 2.205 178.831 176.600 0.043 0.000 1.048 145 K CA 2.192 58.500 56.287 0.035 0.000 0.927 145 K CB -0.133 32.386 32.500 0.031 0.000 0.712 145 K HN 0.419 nan 8.250 nan 0.000 0.441 146 E N 0.471 120.693 120.200 0.037 0.000 2.106 146 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 146 E C 1.631 178.258 176.600 0.046 0.000 0.984 146 E CA 1.492 57.914 56.400 0.037 0.000 0.806 146 E CB -0.251 29.467 29.700 0.030 0.000 0.750 146 E HN 0.401 nan 8.360 nan 0.000 0.458 147 A N 0.633 123.480 122.820 0.046 0.000 1.902 147 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 147 A C 2.146 179.802 177.584 0.120 0.000 1.181 147 A CA 2.062 54.139 52.037 0.066 0.000 0.623 147 A CB -0.578 18.447 19.000 0.041 0.000 0.818 147 A HN 0.181 nan 8.150 nan 0.000 0.443 148 K N 0.487 120.952 120.400 0.108 0.000 2.057 148 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 148 K C 2.000 178.708 176.600 0.181 0.000 1.049 148 K CA 2.098 58.480 56.287 0.159 0.000 0.931 148 K CB -0.343 32.224 32.500 0.111 0.000 0.714 148 K HN 0.475 nan 8.250 nan 0.000 0.440 149 K N 0.201 120.675 120.400 0.123 0.000 2.032 149 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 149 K C 2.070 178.761 176.600 0.150 0.000 1.048 149 K CA 1.929 58.282 56.287 0.110 0.000 0.927 149 K CB -0.269 32.275 32.500 0.074 0.000 0.712 149 K HN 0.181 nan 8.250 nan 0.000 0.441 150 I N 0.374 121.038 120.570 0.155 0.000 2.208 150 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 150 I C 2.232 178.568 176.117 0.366 0.000 1.097 150 I CA 1.049 62.474 61.300 0.208 0.000 1.363 150 I CB -0.263 37.764 38.000 0.044 0.000 1.051 150 I HN 0.191 nan 8.210 nan 0.000 0.413 151 F N 1.788 121.823 119.950 0.141 0.000 2.171 151 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 151 F C 2.370 178.230 175.800 0.099 0.000 1.090 151 F CA 1.676 59.752 58.000 0.126 0.000 1.293 151 F CB -0.319 38.737 39.000 0.094 0.000 1.013 151 F HN 0.062 nan 8.300 nan 0.000 0.486 152 E N -0.283 119.965 120.200 0.081 0.000 2.204 152 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 152 E C 1.832 178.402 176.600 -0.050 0.000 0.989 152 E CA 1.133 57.512 56.400 -0.036 0.000 0.824 152 E CB -0.182 29.541 29.700 0.039 0.000 0.756 152 E HN 0.540 nan 8.360 nan 0.000 0.477 153 E N -0.646 119.580 120.200 0.042 0.000 2.418 153 E HA -0.033 4.316 4.350 -0.001 0.000 0.197 153 E C 1.032 177.542 176.600 -0.149 0.000 1.026 153 E CA 0.405 56.817 56.400 0.020 0.000 0.862 153 E CB 0.267 30.097 29.700 0.216 0.000 0.799 153 E HN 0.379 nan 8.360 nan 0.000 0.518 154 G N 0.718 109.418 108.800 -0.166 0.000 2.179 154 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 154 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 154 G C -0.049 174.709 174.900 -0.237 0.000 0.990 154 G CA -0.498 44.444 45.100 -0.263 0.000 0.646 154 G HN 0.155 nan 8.290 nan 0.000 0.517 155 F N 1.150 121.085 119.950 -0.025 0.000 2.538 155 F HA 0.445 4.971 4.527 -0.001 0.000 0.371 155 F C 1.925 177.789 175.800 0.107 0.000 1.087 155 F CA 0.036 58.062 58.000 0.043 0.000 1.250 155 F CB 0.702 39.742 39.000 0.067 0.000 1.110 155 F HN -0.044 nan 8.300 nan 0.000 0.570 156 R N 1.324 121.975 120.500 0.251 0.000 2.265 156 R HA 0.208 4.548 4.340 -0.001 0.000 0.194 156 R C -0.644 175.764 176.300 0.181 0.000 0.931 156 R CA 0.272 56.501 56.100 0.215 0.000 1.032 156 R CB 0.416 30.793 30.300 0.128 0.000 0.980 156 R HN 0.313 nan 8.270 nan 0.000 0.497 157 V N 2.222 122.260 119.914 0.206 0.000 2.487 157 V HA 0.397 4.517 4.120 -0.001 0.000 0.298 157 V C -0.337 175.814 176.094 0.095 0.000 1.028 157 V CA -0.700 61.670 62.300 0.116 0.000 0.860 157 V CB 2.277 34.219 31.823 0.198 0.000 0.991 157 V HN 0.063 nan 8.190 nan 0.000 0.427 158 I N 4.244 124.825 120.570 0.018 0.000 2.389 158 I HA 0.467 4.636 4.170 -0.001 0.000 0.288 158 I C -0.041 176.094 176.117 0.030 0.000 0.999 158 I CA -0.562 60.766 61.300 0.046 0.000 1.129 158 I CB 1.681 39.757 38.000 0.127 0.000 1.288 158 I HN 0.513 nan 8.210 nan 0.000 0.444 159 K N 7.407 127.797 120.400 -0.017 0.000 2.211 159 K HA 0.605 4.925 4.320 -0.001 0.000 0.275 159 K C -1.064 175.533 176.600 -0.006 0.000 1.024 159 K CA -0.470 55.802 56.287 -0.025 0.000 0.887 159 K CB 1.012 33.486 32.500 -0.043 0.000 1.084 159 K HN 0.556 nan 8.250 nan 0.000 0.463 160 I N 5.152 125.718 120.570 -0.007 0.000 2.382 160 I HA 0.222 4.391 4.170 -0.001 0.000 0.286 160 I C -0.125 175.960 176.117 -0.053 0.000 1.002 160 I CA -1.006 60.283 61.300 -0.018 0.000 1.135 160 I CB 1.511 39.502 38.000 -0.015 0.000 1.288 160 I HN 0.319 nan 8.210 nan 0.000 0.448 161 K N 6.072 126.431 120.400 -0.068 0.000 2.322 161 K HA 0.464 4.783 4.320 -0.001 0.000 0.283 161 K C -0.160 176.336 176.600 -0.174 0.000 1.042 161 K CA -0.137 56.069 56.287 -0.134 0.000 0.958 161 K CB 1.784 34.178 32.500 -0.177 0.000 0.984 161 K HN 0.545 nan 8.250 nan 0.000 0.473 162 V N -2.083 117.690 119.914 -0.235 0.000 3.105 162 V HA 0.908 5.028 4.120 -0.001 0.000 0.311 162 V C 0.613 176.476 176.094 -0.385 0.000 1.287 162 V CA 0.055 62.191 62.300 -0.274 0.000 1.066 162 V CB 1.615 33.244 31.823 -0.323 0.000 1.105 162 V HN 0.811 nan 8.190 nan 0.000 0.462 163 G N -0.434 108.117 108.800 -0.416 0.000 2.485 163 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.181 163 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.181 163 G C 0.374 175.137 174.900 -0.228 0.000 0.999 163 G CA 0.400 45.143 45.100 -0.595 0.000 0.721 163 G HN 0.806 nan 8.290 nan 0.000 0.486 164 E N -0.369 119.766 120.200 -0.108 0.000 2.389 164 E HA 0.126 4.475 4.350 -0.001 0.000 0.199 164 E C 0.265 176.893 176.600 0.047 0.000 0.978 164 E CA 0.067 56.452 56.400 -0.025 0.000 0.912 164 E CB 0.449 30.125 29.700 -0.040 0.000 0.907 164 E HN 0.203 nan 8.360 nan 0.000 0.494 165 N N 0.941 119.689 118.700 0.080 0.000 2.701 165 N HA 0.014 4.753 4.740 -0.001 0.000 0.258 165 N C 0.090 175.685 175.510 0.142 0.000 1.262 165 N CA -0.070 53.036 53.050 0.094 0.000 0.780 165 N CB 1.270 39.788 38.487 0.053 0.000 1.380 165 N HN 0.018 nan 8.380 nan 0.000 0.548 166 L N 4.429 125.754 121.223 0.170 0.000 2.013 166 L HA -0.060 4.279 4.340 -0.001 0.000 0.212 166 L C 1.842 178.784 176.870 0.121 0.000 1.073 166 L CA 2.050 56.975 54.840 0.142 0.000 0.753 166 L CB -0.189 41.856 42.059 -0.023 0.000 0.890 166 L HN 0.467 nan 8.230 nan 0.000 0.432 167 K N -0.558 119.887 120.400 0.074 0.000 2.026 167 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 167 K C 2.013 178.651 176.600 0.064 0.000 1.048 167 K CA 1.925 58.245 56.287 0.055 0.000 0.929 167 K CB -0.227 32.294 32.500 0.034 0.000 0.713 167 K HN 0.506 nan 8.250 nan 0.000 0.439 168 E N 0.648 120.886 120.200 0.064 0.000 2.152 168 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 168 E C 1.501 178.144 176.600 0.072 0.000 0.983 168 E CA 0.786 57.217 56.400 0.052 0.000 0.818 168 E CB 0.053 29.775 29.700 0.037 0.000 0.758 168 E HN 0.265 nan 8.360 nan 0.000 0.467 169 D N 0.922 121.394 120.400 0.120 0.000 2.097 169 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 169 D C 1.997 178.463 176.300 0.276 0.000 0.989 169 D CA 0.853 54.961 54.000 0.180 0.000 0.827 169 D CB -0.156 40.786 40.800 0.236 0.000 0.966 169 D HN 0.183 nan 8.370 nan 0.000 0.456 170 I N 0.686 121.410 120.570 0.258 0.000 2.179 170 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 170 I C 2.418 178.551 176.117 0.026 0.000 1.088 170 I CA 1.025 62.396 61.300 0.118 0.000 1.357 170 I CB -0.115 37.906 38.000 0.035 0.000 1.051 170 I HN -0.078 nan 8.210 nan 0.000 0.409 171 E N 1.403 121.620 120.200 0.029 0.000 2.058 171 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 171 E C 2.092 178.686 176.600 -0.011 0.000 0.997 171 E CA 1.830 58.230 56.400 -0.001 0.000 0.801 171 E CB -0.191 29.512 29.700 0.006 0.000 0.746 171 E HN 0.424 nan 8.360 nan 0.000 0.450 172 A N -0.022 122.804 122.820 0.010 0.000 1.877 172 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 172 A C 2.525 180.083 177.584 -0.043 0.000 1.186 172 A CA 1.689 53.721 52.037 -0.009 0.000 0.620 172 A CB -0.825 18.177 19.000 0.004 0.000 0.822 172 A HN 0.203 nan 8.150 nan 0.000 0.443 173 V N 0.145 120.044 119.914 -0.025 0.000 2.407 173 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 173 V C 2.381 178.353 176.094 -0.204 0.000 1.055 173 V CA 2.282 64.513 62.300 -0.114 0.000 1.049 173 V CB -0.831 30.978 31.823 -0.024 0.000 0.662 173 V HN 0.635 nan 8.190 nan 0.000 0.455 174 E N -0.245 119.869 120.200 -0.145 0.000 2.072 174 E HA -0.192 4.158 4.350 -0.001 0.000 0.190 174 E C 2.272 178.795 176.600 -0.128 0.000 0.982 174 E CA 1.193 57.504 56.400 -0.148 0.000 0.803 174 E CB -0.086 29.549 29.700 -0.109 0.000 0.755 174 E HN 0.678 nan 8.360 nan 0.000 0.453 175 E N 0.608 120.751 120.200 -0.095 0.000 2.072 175 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 175 E C 2.167 178.714 176.600 -0.089 0.000 0.985 175 E CA 0.687 57.044 56.400 -0.073 0.000 0.801 175 E CB -0.059 29.614 29.700 -0.044 0.000 0.750 175 E HN 0.266 nan 8.360 nan 0.000 0.452 176 I N 1.374 121.872 120.570 -0.121 0.000 2.163 176 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 176 I C 2.599 178.605 176.117 -0.186 0.000 1.085 176 I CA 1.065 62.283 61.300 -0.137 0.000 1.347 176 I CB -0.331 37.572 38.000 -0.161 0.000 1.044 176 I HN 0.076 nan 8.210 nan 0.000 0.408 177 A N 0.575 123.214 122.820 -0.301 0.000 1.940 177 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 177 A C 2.303 179.821 177.584 -0.109 0.000 1.176 177 A CA 1.770 53.641 52.037 -0.276 0.000 0.631 177 A CB -0.505 18.299 19.000 -0.327 0.000 0.814 177 A HN 0.344 nan 8.150 nan 0.000 0.446 178 K N -0.578 119.763 120.400 -0.098 0.000 2.147 178 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 178 K C 1.479 178.057 176.600 -0.038 0.000 1.049 178 K CA 1.585 57.838 56.287 -0.056 0.000 0.936 178 K CB -0.174 32.297 32.500 -0.048 0.000 0.722 178 K HN 0.575 nan 8.250 nan 0.000 0.446 179 V N -2.165 117.722 119.914 -0.046 0.000 3.578 179 V HA 0.128 4.248 4.120 -0.001 0.000 0.290 179 V C 0.632 176.697 176.094 -0.049 0.000 1.376 179 V CA 0.402 62.693 62.300 -0.015 0.000 1.083 179 V CB 0.288 32.117 31.823 0.009 0.000 0.911 179 V HN 0.189 nan 8.190 nan 0.000 0.433 180 T N -1.852 112.591 114.554 -0.184 0.000 3.533 180 T HA 0.383 4.732 4.350 -0.001 0.000 0.275 180 T C 0.239 174.565 174.700 -0.624 0.000 1.000 180 T CA -0.536 61.173 62.100 -0.653 0.000 1.015 180 T CB -0.073 68.413 68.868 -0.636 0.000 1.153 180 T HN 0.271 nan 8.240 nan 0.000 0.504 181 R N 1.250 121.620 120.500 -0.216 0.000 2.480 181 R HA 0.385 4.725 4.340 -0.001 0.000 0.303 181 R C 1.505 177.788 176.300 -0.028 0.000 0.985 181 R CA 1.369 57.425 56.100 -0.074 0.000 1.051 181 R CB 0.031 30.336 30.300 0.009 0.000 0.935 181 R HN 0.835 nan 8.270 nan 0.000 0.410 182 G N 0.946 109.726 108.800 -0.032 0.000 2.278 182 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.210 182 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.210 182 G C 0.231 175.131 174.900 -0.001 0.000 1.000 182 G CA -0.086 45.050 45.100 0.060 0.000 0.635 182 G HN 0.856 nan 8.290 nan 0.000 0.495 183 A N 0.702 123.372 122.820 -0.250 0.000 2.386 183 A HA 0.642 4.961 4.320 -0.001 0.000 0.248 183 A C 0.500 177.685 177.584 -0.665 0.000 1.082 183 A CA 0.518 52.336 52.037 -0.364 0.000 0.789 183 A CB 0.336 18.963 19.000 -0.621 0.000 1.025 183 A HN 0.429 nan 8.150 nan 0.000 0.490 184 K N 0.192 120.300 120.400 -0.487 0.000 2.098 184 K HA 0.512 4.832 4.320 -0.001 0.000 0.261 184 K C -1.667 174.502 176.600 -0.718 0.000 0.987 184 K CA -0.079 55.901 56.287 -0.511 0.000 0.916 184 K CB 1.069 33.516 32.500 -0.088 0.000 1.039 184 K HN 0.619 nan 8.250 nan 0.000 0.455 185 Y N 1.131 121.353 120.300 -0.129 0.000 2.376 185 Y HA 0.425 4.975 4.550 -0.001 0.000 0.340 185 Y C -0.081 175.668 175.900 -0.252 0.000 0.965 185 Y CA -0.851 57.146 58.100 -0.170 0.000 1.078 185 Y CB 1.036 39.391 38.460 -0.175 0.000 1.193 185 Y HN 0.276 nan 8.280 nan 0.000 0.452 186 I N 3.686 124.195 120.570 -0.101 0.000 2.377 186 I HA 0.503 4.673 4.170 -0.001 0.000 0.293 186 I C -0.861 175.218 176.117 -0.063 0.000 0.987 186 I CA -1.073 60.124 61.300 -0.173 0.000 1.185 186 I CB 1.621 39.466 38.000 -0.257 0.000 1.341 186 I HN 0.266 nan 8.210 nan 0.000 0.455 187 V N 4.700 124.596 119.914 -0.030 0.000 2.448 187 V HA 0.329 4.449 4.120 -0.001 0.000 0.295 187 V C -0.735 175.383 176.094 0.040 0.000 1.025 187 V CA -0.445 61.857 62.300 0.004 0.000 0.859 187 V CB 1.904 33.737 31.823 0.017 0.000 0.988 187 V HN 0.628 nan 8.190 nan 0.000 0.431 188 D N 3.782 124.158 120.400 -0.041 0.000 2.440 188 D HA 0.586 5.226 4.640 -0.001 0.000 0.239 188 D C 0.442 176.647 176.300 -0.158 0.000 1.084 188 D CA -0.274 53.684 54.000 -0.069 0.000 0.843 188 D CB 2.199 42.960 40.800 -0.066 0.000 1.097 188 D HN 0.531 nan 8.370 nan 0.000 0.531 189 A N 4.027 126.723 122.820 -0.206 0.000 2.238 189 A HA 0.138 4.457 4.320 -0.001 0.000 0.210 189 A C 0.978 178.359 177.584 -0.338 0.000 1.179 189 A CA -0.059 51.743 52.037 -0.392 0.000 0.827 189 A CB -0.329 18.332 19.000 -0.565 0.000 0.856 189 A HN 0.711 nan 8.150 nan 0.000 0.488 193 Y N 2.309 122.584 120.300 -0.041 0.000 2.457 193 Y HA 0.640 5.190 4.550 -0.001 0.000 0.333 193 Y C 1.120 177.010 175.900 -0.017 0.000 1.119 193 Y CA -1.133 56.957 58.100 -0.016 0.000 1.143 193 Y CB 1.165 39.631 38.460 0.010 0.000 1.230 193 Y HN 0.127 nan 8.280 nan 0.000 0.469 194 T N -1.748 112.903 114.554 0.161 0.000 2.788 194 T HA 0.119 4.469 4.350 -0.001 0.000 0.287 194 T C 0.914 175.652 174.700 0.063 0.000 1.007 194 T CA -0.500 61.636 62.100 0.059 0.000 1.005 194 T CB 0.672 69.543 68.868 0.004 0.000 1.012 194 T HN 0.685 nan 8.240 nan 0.000 0.530 195 Q N 0.433 120.231 119.800 -0.003 0.000 2.077 195 Q HA -0.168 4.172 4.340 -0.001 0.000 0.206 195 Q C 2.337 178.376 176.000 0.064 0.000 0.989 195 Q CA 1.502 57.314 55.803 0.015 0.000 0.853 195 Q CB -0.187 28.438 28.738 -0.189 0.000 0.907 195 Q HN 0.592 nan 8.270 nan 0.000 0.418 196 K N 0.903 121.284 120.400 -0.031 0.000 2.103 196 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 196 K C 1.939 178.553 176.600 0.023 0.000 1.052 196 K CA 0.985 57.279 56.287 0.012 0.000 0.945 196 K CB -0.064 32.405 32.500 -0.052 0.000 0.722 196 K HN 0.327 nan 8.250 nan 0.000 0.443 197 E N 0.852 121.038 120.200 -0.022 0.000 2.085 197 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 197 E C 2.035 178.534 176.600 -0.169 0.000 0.994 197 E CA 1.220 57.540 56.400 -0.132 0.000 0.801 197 E CB -0.111 29.477 29.700 -0.187 0.000 0.743 197 E HN 0.301 nan 8.360 nan 0.000 0.453 198 A N 0.730 123.569 122.820 0.033 0.000 1.902 198 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 198 A C 2.475 180.310 177.584 0.418 0.000 1.181 198 A CA 1.125 53.346 52.037 0.307 0.000 0.623 198 A CB -0.592 18.617 19.000 0.348 0.000 0.818 198 A HN 0.124 nan 8.150 nan 0.000 0.443 199 V N 0.272 120.359 119.914 0.289 0.000 2.343 199 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 199 V C 2.554 178.745 176.094 0.162 0.000 1.051 199 V CA 2.126 64.581 62.300 0.257 0.000 1.036 199 V CB -0.657 31.312 31.823 0.243 0.000 0.654 199 V HN 0.502 nan 8.190 nan 0.000 0.451 200 E N -0.499 119.763 120.200 0.104 0.000 2.106 200 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 200 E C 1.947 178.564 176.600 0.029 0.000 0.984 200 E CA 1.102 57.525 56.400 0.039 0.000 0.806 200 E CB -0.425 29.277 29.700 0.004 0.000 0.750 200 E HN 0.650 nan 8.360 nan 0.000 0.458 201 F N 1.796 121.702 119.950 -0.073 0.000 2.095 201 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 201 F C 2.203 178.005 175.800 0.003 0.000 1.104 201 F CA 1.875 59.841 58.000 -0.057 0.000 1.232 201 F CB -0.344 38.626 39.000 -0.050 0.000 0.987 201 F HN -0.003 nan 8.300 nan 0.000 0.475 202 A N 0.685 123.534 122.820 0.048 0.000 1.902 202 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 202 A C 2.334 179.875 177.584 -0.072 0.000 1.181 202 A CA 1.704 53.746 52.037 0.007 0.000 0.623 202 A CB -0.756 18.349 19.000 0.176 0.000 0.818 202 A HN 0.489 nan 8.150 nan 0.000 0.443 203 R N -0.555 119.894 120.500 -0.085 0.000 2.081 203 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 203 R C 2.501 178.786 176.300 -0.025 0.000 1.131 203 R CA 1.160 57.214 56.100 -0.076 0.000 0.960 203 R CB -0.473 29.790 30.300 -0.060 0.000 0.856 203 R HN 0.518 nan 8.270 nan 0.000 0.436 204 A N 1.005 123.768 122.820 -0.095 0.000 1.877 204 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 204 A C 2.377 179.886 177.584 -0.126 0.000 1.186 204 A CA 1.951 53.923 52.037 -0.109 0.000 0.620 204 A CB -0.794 18.120 19.000 -0.144 0.000 0.822 204 A HN 0.279 nan 8.150 nan 0.000 0.443 205 V N -3.262 116.515 119.914 -0.229 0.000 2.453 205 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 205 V C 2.290 178.404 176.094 0.033 0.000 1.048 205 V CA 2.026 64.213 62.300 -0.188 0.000 1.049 205 V CB -1.326 30.254 31.823 -0.405 0.000 0.672 205 V HN 0.532 nan 8.190 nan 0.000 0.457 206 Y N 1.491 121.821 120.300 0.050 0.000 2.165 206 Y HA -0.205 4.344 4.550 -0.001 0.000 0.286 206 Y C 2.701 178.599 175.900 -0.004 0.000 1.155 206 Y CA 2.412 60.566 58.100 0.089 0.000 1.164 206 Y CB -0.229 38.164 38.460 -0.111 0.000 0.978 206 Y HN 0.244 nan 8.280 nan 0.000 0.513 207 Q N 0.324 120.178 119.800 0.090 0.000 2.291 207 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 207 Q C 1.447 177.404 176.000 -0.072 0.000 0.976 207 Q CA 1.165 56.967 55.803 -0.001 0.000 0.875 207 Q CB -0.139 28.615 28.738 0.027 0.000 0.927 207 Q HN 0.435 nan 8.270 nan 0.000 0.450 208 K N -0.512 119.842 120.400 -0.077 0.000 2.458 208 K HA 0.126 4.445 4.320 -0.001 0.000 0.194 208 K C 0.742 177.280 176.600 -0.103 0.000 1.024 208 K CA 0.529 56.764 56.287 -0.087 0.000 1.108 208 K CB 0.332 32.780 32.500 -0.088 0.000 0.846 208 K HN 0.303 nan 8.250 nan 0.000 0.518 209 G N 1.970 110.680 108.800 -0.151 0.000 2.160 209 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.251 209 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.251 209 G C 0.091 174.936 174.900 -0.092 0.000 1.008 209 G CA -0.026 44.977 45.100 -0.162 0.000 0.724 209 G HN 0.319 nan 8.290 nan 0.000 0.514 210 I N 0.634 121.166 120.570 -0.063 0.000 2.365 210 I HA 0.367 4.537 4.170 -0.001 0.000 0.291 210 I C -0.062 176.071 176.117 0.028 0.000 1.004 210 I CA -0.648 60.627 61.300 -0.042 0.000 1.311 210 I CB 1.348 39.262 38.000 -0.143 0.000 1.401 210 I HN 0.034 nan 8.210 nan 0.000 0.491 211 D N 6.980 127.393 120.400 0.021 0.000 2.233 211 D HA 0.375 5.014 4.640 -0.001 0.000 0.240 211 D C -0.781 175.354 176.300 -0.275 0.000 1.074 211 D CA -0.351 53.645 54.000 -0.008 0.000 0.838 211 D CB 1.066 41.928 40.800 0.103 0.000 1.124 211 D HN 0.109 nan 8.370 nan 0.000 0.475 212 I N 3.939 123.950 120.570 -0.933 0.000 2.312 212 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 212 I C 1.403 177.309 176.117 -0.351 0.000 1.008 212 I CA -0.581 60.292 61.300 -0.712 0.000 1.226 212 I CB 0.525 37.885 38.000 -1.066 0.000 1.371 212 I HN 0.536 nan 8.210 nan 0.000 0.468 213 A N 6.664 129.353 122.820 -0.218 0.000 1.902 213 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 213 A C 0.864 178.292 177.584 -0.260 0.000 1.181 213 A CA 1.256 53.183 52.037 -0.183 0.000 0.623 213 A CB 0.125 18.914 19.000 -0.353 0.000 0.818 213 A HN 0.475 nan 8.150 nan 0.000 0.443 214 V N -1.495 118.205 119.914 -0.357 0.000 2.777 214 V HA 0.348 4.468 4.120 -0.001 0.000 0.306 214 V C -1.540 174.518 176.094 -0.061 0.000 1.112 214 V CA -0.694 61.413 62.300 -0.321 0.000 0.917 214 V CB 1.786 33.230 31.823 -0.632 0.000 1.018 214 V HN 0.302 nan 8.190 nan 0.000 0.426 215 Y N 3.658 123.918 120.300 -0.067 0.000 2.478 215 Y HA 0.530 5.079 4.550 -0.001 0.000 0.329 215 Y C 0.187 176.092 175.900 0.009 0.000 0.967 215 Y CA -1.445 56.669 58.100 0.025 0.000 1.255 215 Y CB 1.003 39.575 38.460 0.186 0.000 1.103 215 Y HN 0.730 nan 8.280 nan 0.000 0.497 216 E N 3.870 124.117 120.200 0.078 0.000 2.259 216 E HA 0.132 4.482 4.350 -0.001 0.000 0.281 216 E C -0.323 176.188 176.600 -0.147 0.000 1.027 216 E CA -0.740 55.629 56.400 -0.051 0.000 0.838 216 E CB 0.954 30.629 29.700 -0.043 0.000 1.066 216 E HN 0.511 nan 8.360 nan 0.000 0.401 217 Q N 2.457 122.175 119.800 -0.137 0.000 2.413 217 Q HA -0.182 4.158 4.340 -0.001 0.000 0.364 217 Q C -1.802 174.083 176.000 -0.193 0.000 1.359 217 Q CA 0.243 55.968 55.803 -0.131 0.000 1.097 217 Q CB -0.336 28.352 28.738 -0.084 0.000 1.286 217 Q HN 0.397 nan 8.270 nan 0.000 0.358 218 P HA -0.093 nan 4.420 nan 0.000 0.221 218 P C 0.465 177.707 177.300 -0.097 0.000 1.150 218 P CA 1.525 64.480 63.100 -0.242 0.000 0.800 218 P CB 0.050 31.554 31.700 -0.326 0.000 0.787 219 V N -3.891 115.982 119.914 -0.069 0.000 3.166 219 V HA 0.532 4.651 4.120 -0.001 0.000 0.317 219 V C 0.447 176.518 176.094 -0.039 0.000 1.136 219 V CA -1.725 60.560 62.300 -0.025 0.000 1.035 219 V CB 1.198 33.023 31.823 0.004 0.000 1.110 219 V HN -0.236 nan 8.190 nan 0.000 0.450 220 R N 0.076 120.559 120.500 -0.028 0.000 2.784 220 R HA 0.243 4.582 4.340 -0.001 0.000 0.266 220 R C 1.673 177.957 176.300 -0.027 0.000 1.044 220 R CA 0.166 56.247 56.100 -0.033 0.000 1.151 220 R CB 0.240 30.522 30.300 -0.029 0.000 1.037 220 R HN 0.805 nan 8.270 nan 0.000 0.478 221 R N 1.436 121.917 120.500 -0.031 0.000 2.103 221 R HA -0.230 4.109 4.340 -0.001 0.000 0.242 221 R C 0.760 177.052 176.300 -0.013 0.000 1.142 221 R CA 2.126 58.212 56.100 -0.023 0.000 0.960 221 R CB 0.097 30.379 30.300 -0.030 0.000 0.858 221 R HN 0.575 nan 8.270 nan 0.000 0.439 222 E N 0.028 120.219 120.200 -0.016 0.000 2.442 222 E HA -0.044 4.305 4.350 -0.001 0.000 0.195 222 E C -0.080 176.517 176.600 -0.005 0.000 1.030 222 E CA 0.346 56.740 56.400 -0.010 0.000 0.869 222 E CB 0.168 29.858 29.700 -0.016 0.000 0.857 222 E HN 0.204 nan 8.360 nan 0.000 0.505 223 D N 0.652 121.050 120.400 -0.004 0.000 2.801 223 D HA 0.010 4.649 4.640 -0.001 0.000 0.232 223 D C 0.736 177.047 176.300 0.018 0.000 1.128 223 D CA 0.010 54.011 54.000 0.001 0.000 1.003 223 D CB -0.164 40.633 40.800 -0.005 0.000 1.110 223 D HN -0.037 nan 8.370 nan 0.000 0.477 224 I N 0.882 121.465 120.570 0.022 0.000 2.226 224 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 224 I C 1.922 178.071 176.117 0.054 0.000 1.100 224 I CA 1.021 62.344 61.300 0.037 0.000 1.374 224 I CB -0.681 37.340 38.000 0.034 0.000 1.057 224 I HN 0.350 nan 8.210 nan 0.000 0.413 225 E N 0.657 120.883 120.200 0.043 0.000 2.153 225 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 225 E C 2.335 178.998 176.600 0.104 0.000 0.988 225 E CA 1.117 57.552 56.400 0.058 0.000 0.811 225 E CB -0.347 29.372 29.700 0.031 0.000 0.746 225 E HN 0.577 nan 8.360 nan 0.000 0.466 226 G N 1.099 109.944 108.800 0.074 0.000 2.402 226 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 226 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 226 G C 1.477 176.468 174.900 0.153 0.000 1.162 226 G CA 0.221 45.377 45.100 0.094 0.000 0.777 226 G HN 0.073 nan 8.290 nan 0.000 0.539 227 L N 0.926 122.213 121.223 0.107 0.000 2.012 227 L HA -0.016 4.324 4.340 -0.001 0.000 0.210 227 L C 2.697 179.671 176.870 0.175 0.000 1.073 227 L CA 2.030 56.934 54.840 0.107 0.000 0.748 227 L CB -0.671 41.431 42.059 0.073 0.000 0.891 227 L HN 0.255 nan 8.230 nan 0.000 0.431 228 K N -1.601 118.912 120.400 0.188 0.000 2.057 228 K HA -0.254 4.065 4.320 -0.001 0.000 0.207 228 K C 2.307 179.104 176.600 0.327 0.000 1.049 228 K CA 1.605 58.040 56.287 0.246 0.000 0.931 228 K CB -0.364 32.213 32.500 0.128 0.000 0.714 228 K HN 0.212 nan 8.250 nan 0.000 0.440 229 F N 1.125 121.175 119.950 0.168 0.000 2.095 229 F HA -0.249 4.277 4.527 -0.001 0.000 0.298 229 F C 1.874 177.881 175.800 0.345 0.000 1.104 229 F CA 1.433 59.587 58.000 0.258 0.000 1.232 229 F CB -0.161 38.906 39.000 0.111 0.000 0.987 229 F HN -0.194 nan 8.300 nan 0.000 0.475 230 V N 0.937 121.113 119.914 0.438 0.000 2.295 230 V HA -0.329 3.791 4.120 -0.001 0.000 0.246 230 V C 2.532 178.759 176.094 0.221 0.000 1.049 230 V CA 2.289 64.779 62.300 0.318 0.000 1.024 230 V CB -0.913 31.038 31.823 0.212 0.000 0.648 230 V HN 0.334 nan 8.190 nan 0.000 0.447 231 R N -0.436 120.190 120.500 0.209 0.000 2.096 231 R HA -0.194 4.146 4.340 -0.001 0.000 0.240 231 R C 2.150 178.447 176.300 -0.005 0.000 1.139 231 R CA 2.151 58.328 56.100 0.130 0.000 0.952 231 R CB -0.333 30.068 30.300 0.169 0.000 0.854 231 R HN 0.488 nan 8.270 nan 0.000 0.436 232 F N -1.118 118.743 119.950 -0.148 0.000 2.780 232 F HA 0.013 4.540 4.527 -0.001 0.000 0.299 232 F C 1.452 176.839 175.800 -0.688 0.000 1.146 232 F CA 0.599 58.361 58.000 -0.398 0.000 1.428 232 F CB 0.393 39.102 39.000 -0.485 0.000 1.115 232 F HN 0.160 nan 8.300 nan 0.000 0.583 233 H N -1.898 117.102 119.070 -0.116 0.000 3.078 233 H HA 0.307 4.863 4.556 -0.001 0.000 0.263 233 H C 0.154 175.404 175.328 -0.129 0.000 1.177 233 H CA 0.306 56.242 56.048 -0.186 0.000 1.128 233 H CB 0.406 29.945 29.762 -0.372 0.000 1.623 233 H HN 0.098 nan 8.280 nan 0.000 0.592 234 S N 0.495 116.172 115.700 -0.039 0.000 2.595 234 S HA 0.343 4.812 4.470 -0.001 0.000 0.281 234 S C -2.324 172.117 174.600 -0.266 0.000 1.117 234 S CA -1.243 56.879 58.200 -0.130 0.000 0.873 234 S CB 3.153 66.378 63.200 0.042 0.000 1.108 234 S HN -0.167 nan 8.310 nan 0.000 0.477 235 P HA 0.282 nan 4.420 nan 0.000 0.245 235 P C -0.633 176.429 177.300 -0.397 0.000 1.206 235 P CA 0.295 63.011 63.100 -0.641 0.000 0.781 235 P CB -0.169 30.864 31.700 -1.112 0.000 0.994 236 F N 1.110 121.099 119.950 0.064 0.000 2.432 236 F HA 0.485 5.012 4.527 -0.001 0.000 0.329 236 F C -2.048 173.847 175.800 0.158 0.000 1.076 236 F CA -3.619 54.453 58.000 0.120 0.000 1.018 236 F CB -0.547 38.528 39.000 0.125 0.000 1.201 236 F HN -0.331 nan 8.300 nan 0.000 0.489 237 P HA 0.132 nan 4.420 nan 0.000 0.267 237 P C -0.807 176.670 177.300 0.296 0.000 1.205 237 P CA -0.002 63.284 63.100 0.310 0.000 0.765 237 P CB 0.566 32.490 31.700 0.373 0.000 0.828 238 V N 3.156 123.222 119.914 0.253 0.000 2.427 238 V HA 0.624 4.744 4.120 -0.001 0.000 0.286 238 V C 0.396 176.594 176.094 0.174 0.000 1.034 238 V CA -0.567 61.840 62.300 0.179 0.000 0.893 238 V CB 1.271 33.169 31.823 0.124 0.000 0.982 238 V HN 0.645 nan 8.190 nan 0.000 0.452 239 A N 3.848 126.732 122.820 0.108 0.000 2.337 239 A HA 0.909 5.229 4.320 -0.001 0.000 0.329 239 A C 0.085 177.708 177.584 0.066 0.000 1.146 239 A CA -0.408 51.708 52.037 0.131 0.000 0.800 239 A CB 1.318 20.374 19.000 0.094 0.000 1.220 239 A HN 1.229 nan 8.150 nan 0.000 0.472 240 A N 1.016 123.887 122.820 0.085 0.000 2.331 240 A HA 0.555 4.874 4.320 -0.001 0.000 0.283 240 A C 0.270 177.882 177.584 0.047 0.000 1.142 240 A CA 0.122 52.190 52.037 0.052 0.000 0.812 240 A CB 0.523 19.559 19.000 0.061 0.000 1.074 240 A HN 0.912 nan 8.150 nan 0.000 0.497 241 D N 0.751 121.162 120.400 0.018 0.000 3.054 241 D HA 0.022 4.661 4.640 -0.001 0.000 0.209 241 D C 1.301 177.605 176.300 0.006 0.000 1.527 241 D CA 0.527 54.535 54.000 0.012 0.000 1.427 241 D CB -0.239 40.557 40.800 -0.006 0.000 1.059 241 D HN 0.443 nan 8.370 nan 0.000 0.243 242 E N 0.167 120.361 120.200 -0.010 0.000 2.209 242 E HA -0.021 4.328 4.350 -0.001 0.000 0.196 242 E C 1.916 178.514 176.600 -0.003 0.000 0.993 242 E CA 1.065 57.458 56.400 -0.012 0.000 0.819 242 E CB -0.067 29.616 29.700 -0.028 0.000 0.745 242 E HN 0.072 nan 8.360 nan 0.000 0.477 243 S N -0.291 115.411 115.700 0.003 0.000 2.561 243 S HA 0.119 4.588 4.470 -0.001 0.000 0.225 243 S C 0.743 175.360 174.600 0.028 0.000 0.977 243 S CA 0.524 58.733 58.200 0.014 0.000 0.926 243 S CB 0.348 63.559 63.200 0.018 0.000 0.769 243 S HN 0.277 nan 8.310 nan 0.000 0.533 244 A N 1.170 124.009 122.820 0.031 0.000 2.802 244 A HA 0.521 4.840 4.320 -0.001 0.000 0.344 244 A C 0.849 178.455 177.584 0.037 0.000 1.215 244 A CA -0.658 51.404 52.037 0.042 0.000 0.821 244 A CB 0.351 19.383 19.000 0.053 0.000 1.099 244 A HN 0.271 nan 8.150 nan 0.000 0.479 245 R N 0.220 120.743 120.500 0.038 0.000 2.123 245 R HA 0.100 4.439 4.340 -0.001 0.000 0.209 245 R C 0.882 177.211 176.300 0.048 0.000 1.078 245 R CA 1.393 57.515 56.100 0.037 0.000 1.028 245 R CB 0.201 30.523 30.300 0.037 0.000 0.939 245 R HN 0.691 nan 8.270 nan 0.000 0.463 246 T N -1.457 113.138 114.554 0.067 0.000 2.940 246 T HA 0.210 4.559 4.350 -0.001 0.000 0.288 246 T C 0.881 175.599 174.700 0.030 0.000 1.045 246 T CA -0.990 61.158 62.100 0.081 0.000 1.018 246 T CB 2.277 71.257 68.868 0.187 0.000 1.151 246 T HN 0.104 nan 8.240 nan 0.000 0.529 247 K N 0.052 120.407 120.400 -0.076 0.000 2.147 247 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 247 K C 1.413 177.872 176.600 -0.235 0.000 1.049 247 K CA 1.409 57.572 56.287 -0.206 0.000 0.936 247 K CB -0.643 31.645 32.500 -0.352 0.000 0.722 247 K HN 0.514 nan 8.250 nan 0.000 0.446 248 F N 2.812 122.767 119.950 0.007 0.000 2.186 248 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 248 F C 1.989 177.790 175.800 0.002 0.000 1.090 248 F CA 1.211 59.210 58.000 -0.001 0.000 1.307 248 F CB -0.475 38.513 39.000 -0.021 0.000 1.019 248 F HN 0.007 nan 8.300 nan 0.000 0.489 249 D N 0.365 120.870 120.400 0.176 0.000 2.123 249 D HA -0.108 4.532 4.640 -0.001 0.000 0.196 249 D C 1.392 177.735 176.300 0.071 0.000 0.992 249 D CA 0.881 54.942 54.000 0.101 0.000 0.833 249 D CB -0.584 40.262 40.800 0.077 0.000 0.954 249 D HN -0.022 nan 8.370 nan 0.000 0.455 253 L N 1.345 122.601 121.223 0.055 0.000 2.042 253 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 253 L C 2.223 179.129 176.870 0.060 0.000 1.076 253 L CA 1.633 56.508 54.840 0.059 0.000 0.749 253 L CB -0.322 41.773 42.059 0.061 0.000 0.893 253 L HN 0.083 nan 8.230 nan 0.000 0.432 254 V N -0.287 119.657 119.914 0.049 0.000 2.358 254 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 254 V C 2.454 178.576 176.094 0.047 0.000 1.047 254 V CA 1.681 64.007 62.300 0.044 0.000 1.035 254 V CB -0.473 31.368 31.823 0.029 0.000 0.658 254 V HN 0.402 nan 8.190 nan 0.000 0.452 255 K N -0.027 120.399 120.400 0.043 0.000 2.103 255 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 255 K C 1.909 178.535 176.600 0.043 0.000 1.048 255 K CA 1.612 57.923 56.287 0.039 0.000 0.930 255 K CB -0.148 32.374 32.500 0.036 0.000 0.716 255 K HN 0.560 nan 8.250 nan 0.000 0.444 256 E N 0.581 120.810 120.200 0.048 0.000 2.489 256 E HA -0.057 4.293 4.350 -0.001 0.000 0.193 256 E C -0.587 176.059 176.600 0.077 0.000 1.057 256 E CA 0.063 56.492 56.400 0.047 0.000 0.866 256 E CB 0.236 29.961 29.700 0.042 0.000 0.916 256 E HN 0.242 nan 8.360 nan 0.000 0.500 257 E N -0.975 119.286 120.200 0.102 0.000 2.440 257 E HA -0.278 4.072 4.350 -0.001 0.000 0.246 257 E C 0.705 177.444 176.600 0.233 0.000 1.165 257 E CA 0.188 56.687 56.400 0.165 0.000 0.726 257 E CB -1.184 28.655 29.700 0.231 0.000 1.271 257 E HN 0.384 nan 8.360 nan 0.000 0.397 258 A N 0.029 122.945 122.820 0.160 0.000 2.072 258 A HA 0.228 4.548 4.320 -0.001 0.000 0.216 258 A C 1.058 178.741 177.584 0.164 0.000 1.156 258 A CA 1.184 53.321 52.037 0.167 0.000 0.701 258 A CB 0.396 19.462 19.000 0.111 0.000 0.816 258 A HN 0.505 nan 8.150 nan 0.000 0.458 259 V N -4.863 115.130 119.914 0.132 0.000 3.114 259 V HA 0.497 4.616 4.120 -0.001 0.000 0.308 259 V C -0.447 175.709 176.094 0.103 0.000 1.168 259 V CA -0.626 61.747 62.300 0.122 0.000 1.015 259 V CB 1.698 33.592 31.823 0.118 0.000 1.050 259 V HN 0.136 nan 8.190 nan 0.000 0.433 260 D N -0.181 120.302 120.400 0.140 0.000 2.301 260 D HA 0.155 4.795 4.640 -0.001 0.000 0.206 260 D C -0.539 175.815 176.300 0.090 0.000 0.979 260 D CA 1.622 55.698 54.000 0.127 0.000 0.874 260 D CB 0.568 41.503 40.800 0.225 0.000 0.968 260 D HN 0.609 nan 8.370 nan 0.000 0.510 261 Y N -0.207 120.142 120.300 0.081 0.000 2.545 261 Y HA 0.369 4.918 4.550 -0.001 0.000 0.348 261 Y C -0.345 175.606 175.900 0.085 0.000 1.002 261 Y CA -0.888 57.269 58.100 0.095 0.000 1.039 261 Y CB 2.275 40.804 38.460 0.115 0.000 1.271 261 Y HN -0.410 nan 8.280 nan 0.000 0.467 262 V N 2.540 122.607 119.914 0.255 0.000 2.555 262 V HA 0.315 4.435 4.120 -0.001 0.000 0.302 262 V C -0.706 175.534 176.094 0.243 0.000 1.038 262 V CA -1.098 61.323 62.300 0.202 0.000 0.887 262 V CB 1.774 33.680 31.823 0.139 0.000 0.991 262 V HN 0.684 nan 8.190 nan 0.000 0.434 263 N N 4.815 123.614 118.700 0.165 0.000 2.469 263 N HA 0.334 5.074 4.740 -0.001 0.000 0.239 263 N C -0.554 175.009 175.510 0.089 0.000 1.053 263 N CA -0.210 52.913 53.050 0.122 0.000 0.937 263 N CB 0.396 38.917 38.487 0.057 0.000 1.163 263 N HN 0.612 nan 8.380 nan 0.000 0.509 264 I N 2.906 123.548 120.570 0.120 0.000 2.496 264 I HA 0.086 4.255 4.170 -0.001 0.000 0.285 264 I C 0.502 176.588 176.117 -0.052 0.000 1.080 264 I CA 0.035 61.377 61.300 0.071 0.000 1.404 264 I CB 0.578 38.700 38.000 0.204 0.000 1.403 264 I HN 0.223 nan 8.210 nan 0.000 0.539 265 K N 6.952 127.315 120.400 -0.062 0.000 2.426 265 K HA 0.520 4.839 4.320 -0.001 0.000 0.254 265 K C -0.543 175.979 176.600 -0.129 0.000 0.936 265 K CA -0.791 55.434 56.287 -0.104 0.000 0.801 265 K CB 2.287 34.749 32.500 -0.063 0.000 1.139 265 K HN 0.441 nan 8.250 nan 0.000 0.424 269 S N 0.398 116.084 115.700 -0.023 0.000 2.524 269 S HA 0.282 4.752 4.470 -0.001 0.000 0.222 269 S C 0.564 175.140 174.600 -0.040 0.000 1.040 269 S CA 0.434 58.622 58.200 -0.021 0.000 0.915 269 S CB 1.276 64.451 63.200 -0.042 0.000 0.831 269 S HN 0.579 nan 8.310 nan 0.000 0.492 270 G N 2.255 111.013 108.800 -0.070 0.000 2.877 270 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.279 270 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.279 270 G C 0.360 175.161 174.900 -0.166 0.000 1.431 270 G CA -0.279 44.755 45.100 -0.109 0.000 0.883 270 G HN 0.143 nan 8.290 nan 0.000 0.547 271 I N 1.299 121.742 120.570 -0.212 0.000 2.252 271 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 271 I C 3.140 179.229 176.117 -0.047 0.000 1.102 271 I CA 2.584 63.801 61.300 -0.138 0.000 1.385 271 I CB -1.863 36.074 38.000 -0.106 0.000 1.064 271 I HN 0.844 nan 8.210 nan 0.000 0.414 272 S N 1.432 117.016 115.700 -0.195 0.000 2.351 272 S HA -0.231 4.238 4.470 -0.001 0.000 0.220 272 S C 1.655 176.298 174.600 0.071 0.000 1.035 272 S CA 1.700 59.917 58.200 0.029 0.000 1.031 272 S CB -0.860 62.349 63.200 0.016 0.000 0.928 272 S HN 0.345 nan 8.310 nan 0.000 0.433 273 D N 2.376 122.783 120.400 0.012 0.000 2.178 273 D HA 0.198 4.837 4.640 -0.001 0.000 0.202 273 D C 2.217 178.534 176.300 0.030 0.000 0.974 273 D CA 1.179 55.182 54.000 0.006 0.000 0.841 273 D CB -0.528 40.269 40.800 -0.004 0.000 0.953 273 D HN 0.547 nan 8.370 nan 0.000 0.478 274 A N 0.307 123.134 122.820 0.012 0.000 1.902 274 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 274 A C 2.162 179.925 177.584 0.298 0.000 1.181 274 A CA 0.943 52.999 52.037 0.031 0.000 0.623 274 A CB -0.765 18.024 19.000 -0.351 0.000 0.818 274 A HN 0.210 nan 8.150 nan 0.000 0.443 275 L N -0.823 120.625 121.223 0.375 0.000 2.046 275 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 275 L C 3.108 180.090 176.870 0.187 0.000 1.077 275 L CA 1.044 56.105 54.840 0.368 0.000 0.747 275 L CB -0.536 41.725 42.059 0.337 0.000 0.896 275 L HN 0.442 nan 8.230 nan 0.000 0.432 276 A N 0.331 123.224 122.820 0.122 0.000 1.902 276 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 276 A C 2.210 179.812 177.584 0.029 0.000 1.181 276 A CA 1.604 53.666 52.037 0.043 0.000 0.623 276 A CB -0.688 18.297 19.000 -0.026 0.000 0.818 276 A HN 0.364 nan 8.150 nan 0.000 0.443 277 I N -0.498 120.103 120.570 0.052 0.000 2.226 277 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 277 I C 2.336 178.488 176.117 0.058 0.000 1.100 277 I CA 1.051 62.381 61.300 0.051 0.000 1.374 277 I CB -0.362 37.682 38.000 0.074 0.000 1.057 277 I HN 0.151 nan 8.210 nan 0.000 0.413 278 V N 0.710 120.681 119.914 0.096 0.000 2.287 278 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 278 V C 2.516 178.600 176.094 -0.017 0.000 1.053 278 V CA 1.835 64.147 62.300 0.020 0.000 1.027 278 V CB -0.606 31.230 31.823 0.022 0.000 0.646 278 V HN 0.423 nan 8.190 nan 0.000 0.447 279 E N -0.253 119.951 120.200 0.007 0.000 2.072 279 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 279 E C 2.193 178.784 176.600 -0.015 0.000 0.985 279 E CA 1.312 57.707 56.400 -0.008 0.000 0.801 279 E CB -0.221 29.483 29.700 0.006 0.000 0.750 279 E HN 0.579 nan 8.360 nan 0.000 0.452 280 I N 1.300 121.864 120.570 -0.011 0.000 2.179 280 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 280 I C 2.580 178.686 176.117 -0.018 0.000 1.088 280 I CA 1.153 62.444 61.300 -0.015 0.000 1.357 280 I CB -0.348 37.642 38.000 -0.016 0.000 1.051 280 I HN 0.001 nan 8.210 nan 0.000 0.409 281 A N 0.369 123.177 122.820 -0.021 0.000 1.902 281 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 281 A C 2.157 179.709 177.584 -0.054 0.000 1.181 281 A CA 1.713 53.729 52.037 -0.036 0.000 0.623 281 A CB -0.597 18.377 19.000 -0.043 0.000 0.818 281 A HN 0.477 nan 8.150 nan 0.000 0.443 282 E N -0.022 120.144 120.200 -0.057 0.000 2.418 282 E HA -0.012 4.338 4.350 -0.001 0.000 0.197 282 E C 1.233 177.808 176.600 -0.043 0.000 1.026 282 E CA 0.765 57.128 56.400 -0.061 0.000 0.862 282 E CB 0.008 29.667 29.700 -0.068 0.000 0.799 282 E HN 0.531 nan 8.360 nan 0.000 0.518 283 S N -0.118 115.562 115.700 -0.033 0.000 2.556 283 S HA 0.016 4.485 4.470 -0.001 0.000 0.216 283 S C 1.221 175.809 174.600 -0.020 0.000 0.970 283 S CA 0.252 58.438 58.200 -0.023 0.000 0.912 283 S CB 0.515 63.706 63.200 -0.016 0.000 0.790 283 S HN 0.221 nan 8.310 nan 0.000 0.504 284 S N -0.713 114.972 115.700 -0.025 0.000 2.911 284 S HA 0.454 4.924 4.470 -0.001 0.000 0.261 284 S C 1.118 175.703 174.600 -0.026 0.000 1.021 284 S CA 0.321 58.510 58.200 -0.018 0.000 1.222 284 S CB 0.174 63.368 63.200 -0.010 0.000 1.171 284 S HN 0.625 nan 8.310 nan 0.000 0.669 285 G N 1.597 110.373 108.800 -0.040 0.000 2.155 285 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.257 285 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.257 285 G C -0.061 174.794 174.900 -0.076 0.000 0.983 285 G CA 0.451 45.519 45.100 -0.052 0.000 0.676 285 G HN 0.605 nan 8.290 nan 0.000 0.528 286 L N 0.213 121.389 121.223 -0.079 0.000 2.371 286 L HA 0.425 4.764 4.340 -0.001 0.000 0.272 286 L C 0.957 177.708 176.870 -0.197 0.000 1.124 286 L CA -0.248 54.524 54.840 -0.113 0.000 0.816 286 L CB 0.841 42.865 42.059 -0.059 0.000 1.129 286 L HN 0.075 nan 8.230 nan 0.000 0.448 287 K N 3.416 123.584 120.400 -0.387 0.000 2.139 287 K HA 0.712 5.031 4.320 -0.001 0.000 0.243 287 K C -0.876 175.481 176.600 -0.404 0.000 0.983 287 K CA -0.704 55.246 56.287 -0.560 0.000 0.890 287 K CB 1.861 33.734 32.500 -1.045 0.000 1.090 287 K HN 0.393 nan 8.250 nan 0.000 0.445 291 G N 4.297 112.994 108.800 -0.171 0.000 3.211 291 G HA2 0.849 4.809 3.960 -0.001 0.000 0.262 291 G HA3 0.849 4.809 3.960 -0.001 0.000 0.262 291 G C -0.932 173.912 174.900 -0.094 0.000 1.352 291 G CA -0.138 44.905 45.100 -0.095 0.000 1.004 291 G HN 1.158 nan 8.290 nan 0.000 0.559 295 E N 1.571 121.769 120.200 -0.002 0.000 2.442 295 E HA 0.396 4.746 4.350 -0.001 0.000 0.262 295 E C 1.249 177.777 176.600 -0.120 0.000 1.004 295 E CA 0.511 56.874 56.400 -0.062 0.000 0.928 295 E CB 0.964 30.605 29.700 -0.099 0.000 0.937 295 E HN 0.453 nan 8.360 nan 0.000 0.446 296 S N 1.251 116.791 115.700 -0.266 0.000 2.652 296 S HA 0.083 4.552 4.470 -0.001 0.000 0.267 296 S C 1.357 175.817 174.600 -0.234 0.000 1.201 296 S CA -0.068 57.879 58.200 -0.421 0.000 0.996 296 S CB 1.007 63.577 63.200 -1.049 0.000 1.054 296 S HN 0.554 nan 8.310 nan 0.000 0.561 297 S N 0.343 115.929 115.700 -0.190 0.000 2.383 297 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 297 S C 1.849 176.307 174.600 -0.236 0.000 1.030 297 S CA 1.272 59.355 58.200 -0.194 0.000 1.002 297 S CB -1.107 61.903 63.200 -0.316 0.000 0.829 297 S HN 0.691 nan 8.310 nan 0.000 0.467 298 L N 1.739 122.816 121.223 -0.244 0.000 2.131 298 L HA 0.096 4.435 4.340 -0.001 0.000 0.210 298 L C 2.490 179.271 176.870 -0.149 0.000 1.092 298 L CA 1.518 56.254 54.840 -0.174 0.000 0.759 298 L CB -0.860 41.123 42.059 -0.125 0.000 0.903 298 L HN 0.469 nan 8.230 nan 0.000 0.435 299 G N -0.325 108.378 108.800 -0.163 0.000 2.396 299 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.214 299 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.214 299 G C 1.455 176.215 174.900 -0.233 0.000 1.166 299 G CA 0.480 45.476 45.100 -0.174 0.000 0.793 299 G HN 0.272 nan 8.290 nan 0.000 0.533 300 I N 1.841 122.268 120.570 -0.238 0.000 2.394 300 I HA -0.162 4.007 4.170 -0.001 0.000 0.251 300 I C 2.386 178.299 176.117 -0.341 0.000 1.136 300 I CA 0.754 61.865 61.300 -0.316 0.000 1.425 300 I CB -0.945 36.745 38.000 -0.516 0.000 1.079 300 I HN 0.300 nan 8.210 nan 0.000 0.425 301 N N 1.365 119.962 118.700 -0.171 0.000 2.132 301 N HA -0.270 4.470 4.740 -0.001 0.000 0.191 301 N C 1.710 177.056 175.510 -0.274 0.000 1.015 301 N CA 1.627 54.643 53.050 -0.056 0.000 0.864 301 N CB 0.084 38.647 38.487 0.126 0.000 1.006 301 N HN 0.540 nan 8.380 nan 0.000 0.430 302 Q N -0.069 119.357 119.800 -0.622 0.000 2.050 302 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 302 Q C 2.235 178.037 176.000 -0.331 0.000 0.980 302 Q CA 1.796 56.945 55.803 -1.090 0.000 0.840 302 Q CB -0.049 28.123 28.738 -0.943 0.000 0.898 302 Q HN 0.329 nan 8.270 nan 0.000 0.424 303 S N 0.143 115.695 115.700 -0.247 0.000 2.406 303 S HA -0.068 4.402 4.470 -0.001 0.000 0.228 303 S C 2.141 176.704 174.600 -0.062 0.000 1.020 303 S CA 0.706 58.841 58.200 -0.108 0.000 0.965 303 S CB -0.047 63.044 63.200 -0.181 0.000 0.798 303 S HN 0.121 nan 8.310 nan 0.000 0.488 304 V N 1.946 121.715 119.914 -0.243 0.000 2.295 304 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 304 V C 2.245 178.232 176.094 -0.179 0.000 1.049 304 V CA 1.677 63.765 62.300 -0.354 0.000 1.024 304 V CB -0.724 30.573 31.823 -0.876 0.000 0.648 304 V HN 0.577 nan 8.190 nan 0.000 0.447 305 H N -1.792 117.269 119.070 -0.015 0.000 2.389 305 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 305 H C 2.201 177.628 175.328 0.165 0.000 1.081 305 H CA 2.037 58.151 56.048 0.110 0.000 1.345 305 H CB -0.146 29.793 29.762 0.293 0.000 1.393 305 H HN 0.472 nan 8.280 nan 0.000 0.520 306 F N 1.305 121.385 119.950 0.217 0.000 2.134 306 F HA -0.152 4.375 4.527 -0.001 0.000 0.299 306 F C 2.623 178.569 175.800 0.243 0.000 1.097 306 F CA 1.271 59.404 58.000 0.223 0.000 1.264 306 F CB -0.160 38.964 39.000 0.206 0.000 1.001 306 F HN 0.072 nan 8.300 nan 0.000 0.479 307 A N 0.145 123.191 122.820 0.377 0.000 1.897 307 A HA -0.064 4.256 4.320 -0.001 0.000 0.215 307 A C 2.241 179.941 177.584 0.194 0.000 1.181 307 A CA 1.394 53.696 52.037 0.441 0.000 0.620 307 A CB -1.048 18.190 19.000 0.398 0.000 0.821 307 A HN 0.451 nan 8.150 nan 0.000 0.443 308 L N -0.680 120.557 121.223 0.023 0.000 2.017 308 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 308 L C 2.837 179.664 176.870 -0.071 0.000 1.073 308 L CA 1.257 56.055 54.840 -0.069 0.000 0.745 308 L CB -0.747 41.199 42.059 -0.189 0.000 0.894 308 L HN 0.496 nan 8.230 nan 0.000 0.432 309 G N -0.631 108.119 108.800 -0.083 0.000 2.404 309 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.215 309 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.215 309 G C 1.683 176.509 174.900 -0.124 0.000 1.174 309 G CA 1.222 46.259 45.100 -0.105 0.000 0.780 309 G HN 0.442 nan 8.290 nan 0.000 0.537 310 T N -2.019 112.413 114.554 -0.202 0.000 2.985 310 T HA 0.276 4.625 4.350 -0.001 0.000 0.266 310 T C 2.067 176.677 174.700 -0.150 0.000 1.076 310 T CA 1.136 63.095 62.100 -0.235 0.000 1.135 310 T CB -0.411 68.203 68.868 -0.424 0.000 0.890 310 T HN 1.375 nan 8.240 nan 0.000 0.480 311 G N 1.302 110.063 108.800 -0.065 0.000 2.258 311 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.274 311 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.274 311 G C 0.874 175.716 174.900 -0.097 0.000 1.021 311 G CA 0.303 45.395 45.100 -0.012 0.000 0.798 311 G HN 1.160 nan 8.290 nan 0.000 0.507 312 A N -1.240 121.398 122.820 -0.303 0.000 2.169 312 A HA 0.612 4.931 4.320 -0.001 0.000 0.212 312 A C 0.585 177.790 177.584 -0.632 0.000 1.153 312 A CA 0.443 52.135 52.037 -0.576 0.000 0.756 312 A CB 0.067 18.564 19.000 -0.837 0.000 0.813 312 A HN 0.519 nan 8.150 nan 0.000 0.471 313 F N -0.779 119.168 119.950 -0.005 0.000 2.436 313 F HA 0.479 5.006 4.527 -0.001 0.000 0.340 313 F C 1.142 176.835 175.800 -0.177 0.000 1.113 313 F CA -0.820 57.110 58.000 -0.116 0.000 1.022 313 F CB 1.622 40.435 39.000 -0.311 0.000 1.128 313 F HN 0.126 nan 8.300 nan 0.000 0.466 314 E N 2.245 122.476 120.200 0.052 0.000 2.112 314 E HA 0.058 4.408 4.350 -0.001 0.000 0.190 314 E C -0.545 175.775 176.600 -0.466 0.000 0.979 314 E CA 1.253 57.560 56.400 -0.154 0.000 0.814 314 E CB 0.192 29.885 29.700 -0.012 0.000 0.762 314 E HN 0.404 nan 8.360 nan 0.000 0.460 315 F N -0.831 119.132 119.950 0.022 0.000 2.563 315 F HA 0.442 4.968 4.527 -0.001 0.000 0.316 315 F C -0.696 174.935 175.800 -0.282 0.000 1.076 315 F CA -0.931 57.042 58.000 -0.044 0.000 0.921 315 F CB 1.805 40.803 39.000 -0.003 0.000 1.209 315 F HN -0.141 nan 8.300 nan 0.000 0.462 316 H N -0.062 119.151 119.070 0.240 0.000 2.658 316 H HA 0.333 4.888 4.556 -0.001 0.000 0.337 316 H C -1.345 174.025 175.328 0.069 0.000 1.009 316 H CA -0.842 55.253 56.048 0.079 0.000 1.231 316 H CB 1.604 31.391 29.762 0.042 0.000 1.508 316 H HN 0.373 nan 8.280 nan 0.000 0.517 317 D N 4.078 124.529 120.400 0.085 0.000 2.483 317 D HA 0.187 4.826 4.640 -0.001 0.000 0.281 317 D C -0.893 175.414 176.300 0.011 0.000 1.174 317 D CA -0.325 53.699 54.000 0.039 0.000 0.938 317 D CB 0.060 40.859 40.800 -0.002 0.000 1.002 317 D HN 0.481 nan 8.370 nan 0.000 0.501 318 L N 2.962 124.214 121.223 0.047 0.000 2.581 318 L HA 0.359 4.699 4.340 -0.001 0.000 0.241 318 L C 0.019 176.973 176.870 0.139 0.000 1.265 318 L CA -0.319 54.542 54.840 0.036 0.000 0.954 318 L CB 0.891 42.944 42.059 -0.010 0.000 1.269 318 L HN 0.200 nan 8.230 nan 0.000 0.475 319 D N -1.961 118.478 120.400 0.065 0.000 2.527 319 D HA -0.050 4.590 4.640 -0.001 0.000 0.224 319 D C 1.411 177.669 176.300 -0.071 0.000 1.217 319 D CA 0.441 54.441 54.000 -0.001 0.000 0.819 319 D CB 0.261 40.974 40.800 -0.144 0.000 1.061 319 D HN 0.269 nan 8.370 nan 0.000 0.515 320 S N 1.025 116.724 115.700 -0.002 0.000 2.382 320 S HA -0.261 4.208 4.470 -0.001 0.000 0.228 320 S C 1.903 176.468 174.600 -0.057 0.000 1.027 320 S CA 1.280 59.410 58.200 -0.117 0.000 0.991 320 S CB -1.150 62.004 63.200 -0.077 0.000 0.823 320 S HN 0.550 nan 8.310 nan 0.000 0.469 321 H N 1.596 120.604 119.070 -0.104 0.000 2.546 321 H HA 0.339 4.895 4.556 -0.001 0.000 0.277 321 H C 0.876 176.188 175.328 -0.027 0.000 1.004 321 H CA 0.037 56.048 56.048 -0.061 0.000 1.231 321 H CB -0.744 29.020 29.762 0.003 0.000 1.382 321 H HN 0.384 nan 8.280 nan 0.000 0.580 325 K N 2.080 122.565 120.400 0.142 0.000 2.285 325 K HA 0.520 4.839 4.320 -0.001 0.000 0.286 325 K C 0.213 176.875 176.600 0.102 0.000 1.072 325 K CA 0.953 57.302 56.287 0.103 0.000 0.913 325 K CB 0.948 33.508 32.500 0.100 0.000 1.067 325 K HN 0.716 nan 8.250 nan 0.000 0.479 326 E N 0.632 120.879 120.200 0.079 0.000 3.179 326 E HA -0.142 4.207 4.350 -0.001 0.000 0.148 326 E C -0.810 175.853 176.600 0.104 0.000 1.916 326 E CA 1.262 57.708 56.400 0.076 0.000 0.709 326 E CB -2.202 27.534 29.700 0.061 0.000 1.081 326 E HN 0.860 nan 8.360 nan 0.000 0.351 327 E N 0.486 120.750 120.200 0.107 0.000 2.293 327 E HA 0.741 5.090 4.350 -0.001 0.000 0.270 327 E C -0.163 176.509 176.600 0.120 0.000 0.879 327 E CA -0.063 56.418 56.400 0.135 0.000 0.756 327 E CB 2.200 31.986 29.700 0.142 0.000 1.208 327 E HN 1.424 nan 8.360 nan 0.000 0.428 328 V N 2.935 122.919 119.914 0.118 0.000 2.432 328 V HA 0.356 4.475 4.120 -0.001 0.000 0.271 328 V C 0.004 176.164 176.094 0.110 0.000 1.046 328 V CA -0.479 61.884 62.300 0.105 0.000 0.945 328 V CB 0.331 32.197 31.823 0.072 0.000 0.992 328 V HN 0.781 nan 8.190 nan 0.000 0.471 329 F N 6.360 126.300 119.950 -0.017 0.000 2.541 329 F HA 0.275 4.801 4.527 -0.001 0.000 0.378 329 F C 1.141 176.896 175.800 -0.075 0.000 1.068 329 F CA 0.152 58.121 58.000 -0.052 0.000 1.199 329 F CB 0.268 39.217 39.000 -0.086 0.000 1.091 329 F HN 0.450 nan 8.300 nan 0.000 0.555 330 R N 4.027 124.069 120.500 -0.764 0.000 2.642 330 R HA 0.257 4.596 4.340 -0.001 0.000 0.435 330 R C 0.392 176.264 176.300 -0.713 0.000 1.046 330 R CA -0.320 55.445 56.100 -0.559 0.000 1.103 330 R CB 0.711 30.838 30.300 -0.289 0.000 1.425 330 R HN 0.757 nan 8.270 nan 0.000 0.586 331 G N 0.649 108.575 108.800 -1.457 0.000 2.476 331 G HA2 0.190 4.150 3.960 -0.001 0.000 0.286 331 G HA3 0.190 4.150 3.960 -0.001 0.000 0.286 331 G C -0.158 174.539 174.900 -0.338 0.000 1.177 331 G CA -0.564 44.025 45.100 -0.851 0.000 0.870 331 G HN 0.108 nan 8.290 nan 0.000 0.528 332 K N 0.864 121.329 120.400 0.108 0.000 3.129 332 K HA 0.312 4.631 4.320 -0.001 0.000 0.224 332 K C -0.954 175.933 176.600 0.478 0.000 1.249 332 K CA -0.157 56.286 56.287 0.260 0.000 1.177 332 K CB -0.064 32.603 32.500 0.278 0.000 1.393 332 K HN 0.482 nan 8.250 nan 0.000 0.459 333 F N -2.570 117.536 119.950 0.261 0.000 2.745 333 F HA 0.547 5.074 4.527 -0.000 0.000 0.316 333 F C -1.092 174.832 175.800 0.206 0.000 1.155 333 F CA -1.636 56.464 58.000 0.166 0.000 0.937 333 F CB 0.845 39.879 39.000 0.055 0.000 1.361 333 F HN -0.244 nan 8.300 nan 0.000 0.472 334 I N 2.137 122.825 120.570 0.198 0.000 2.321 334 I HA 0.314 4.484 4.170 -0.001 0.000 0.291 334 I C -0.690 175.488 176.117 0.103 0.000 0.998 334 I CA -0.656 60.643 61.300 -0.003 0.000 1.227 334 I CB 1.550 39.554 38.000 0.007 0.000 1.368 334 I HN 0.555 nan 8.210 nan 0.000 0.466 335 Q N 5.181 124.896 119.800 -0.141 0.000 2.279 335 Q HA 0.236 4.575 4.340 -0.001 0.000 0.256 335 Q C -1.079 174.872 176.000 -0.082 0.000 0.937 335 Q CA 0.064 55.874 55.803 0.011 0.000 0.933 335 Q CB 0.948 29.659 28.738 -0.046 0.000 1.189 335 Q HN 0.462 nan 8.270 nan 0.000 0.417 336 D N 3.703 124.085 120.400 -0.029 0.000 2.364 336 D HA 0.417 5.057 4.640 -0.001 0.000 0.251 336 D C 0.295 176.541 176.300 -0.089 0.000 1.282 336 D CA 0.801 54.759 54.000 -0.070 0.000 0.927 336 D CB 0.063 40.828 40.800 -0.058 0.000 1.267 336 D HN 0.722 nan 8.370 nan 0.000 0.531 337 G N 4.315 113.047 108.800 -0.114 0.000 2.574 337 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.286 337 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.286 337 G C -1.501 173.272 174.900 -0.212 0.000 1.212 337 G CA 0.044 45.029 45.100 -0.193 0.000 0.979 337 G HN 0.452 nan 8.290 nan 0.000 0.557 338 P HA 0.099 nan 4.420 nan 0.000 0.234 338 P C 1.115 178.387 177.300 -0.047 0.000 1.167 338 P CA 0.922 63.861 63.100 -0.270 0.000 0.763 338 P CB 0.040 31.465 31.700 -0.459 0.000 0.835 342 V N 2.185 122.101 119.914 0.002 0.000 2.715 342 V HA 0.163 4.283 4.120 -0.001 0.000 0.299 342 V C -0.145 175.998 176.094 0.081 0.000 1.054 342 V CA 0.160 62.464 62.300 0.006 0.000 1.077 342 V CB 0.767 32.566 31.823 -0.040 0.000 0.972 342 V HN 0.530 nan 8.190 nan 0.000 0.484 343 K N 4.671 125.144 120.400 0.123 0.000 2.368 343 K HA 0.127 4.447 4.320 -0.001 0.000 0.282 343 K C 1.025 177.713 176.600 0.147 0.000 1.035 343 K CA 0.486 56.850 56.287 0.129 0.000 0.973 343 K CB 0.531 33.120 32.500 0.148 0.000 0.957 343 K HN 0.891 nan 8.250 nan 0.000 0.474 344 D N 1.955 122.422 120.400 0.112 0.000 2.263 344 D HA -0.296 4.344 4.640 -0.001 0.000 0.193 344 D C 0.208 176.577 176.300 0.115 0.000 1.013 344 D CA 1.698 55.759 54.000 0.103 0.000 0.892 344 D CB 0.112 40.952 40.800 0.065 0.000 0.909 344 D HN 0.470 nan 8.370 nan 0.000 0.449 345 Q N 0.000 119.871 119.800 0.118 0.000 2.315 345 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 345 Q CA 0.000 55.873 55.803 0.116 0.000 1.022 345 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 345 Q HN 0.000 nan 8.270 nan 0.000 0.481