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 1mdp_1_1 DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPDPXXXXX XXGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 1 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 2 I N 0.170 120.714 120.570 -0.043 0.000 9.337 2 I HA -0.364 3.806 4.170 0.001 0.000 0.251 2 I C -0.279 175.813 176.117 -0.043 0.000 1.888 2 I CA 1.341 62.617 61.300 -0.040 0.000 2.036 2 I CB 0.075 38.057 38.000 -0.029 0.000 3.993 2 I HN 0.774 nan 8.210 nan 0.000 0.184 3 E N 0.537 120.715 120.200 -0.036 0.000 2.101 3 E HA 0.039 4.390 4.350 0.001 0.000 0.121 3 E C -0.635 175.950 176.600 -0.026 0.000 0.753 3 E CA 0.176 56.554 56.400 -0.036 0.000 1.358 3 E CB -0.156 29.511 29.700 -0.055 0.000 1.965 3 E HN 0.547 nan 8.360 nan 0.000 0.515 4 E N -0.219 119.969 120.200 -0.020 0.000 2.392 4 E HA 0.299 4.649 4.350 0.001 0.000 0.264 4 E C 0.970 177.567 176.600 -0.005 0.000 1.024 4 E CA 1.272 57.665 56.400 -0.011 0.000 0.903 4 E CB 0.406 30.100 29.700 -0.010 0.000 0.963 4 E HN 0.378 nan 8.360 nan 0.000 0.432 5 G N 3.450 112.252 108.800 0.003 0.000 2.176 5 G HA2 -0.293 3.667 3.960 0.001 0.000 0.253 5 G HA3 -0.293 3.667 3.960 0.001 0.000 0.253 5 G C -0.093 174.817 174.900 0.016 0.000 0.979 5 G CA 0.805 45.910 45.100 0.009 0.000 0.641 5 G HN 0.589 nan 8.290 nan 0.000 0.530 6 K N -0.897 119.511 120.400 0.013 0.000 2.533 6 K HA 0.841 5.161 4.320 0.001 0.000 0.272 6 K C -0.886 175.713 176.600 -0.001 0.000 0.985 6 K CA -1.328 54.970 56.287 0.018 0.000 0.876 6 K CB 1.493 33.997 32.500 0.007 0.000 1.452 6 K HN 0.143 nan 8.250 nan 0.000 0.439 7 L N 1.683 122.895 121.223 -0.018 0.000 2.329 7 L HA 0.571 4.912 4.340 0.001 0.000 0.279 7 L C -1.039 175.776 176.870 -0.092 0.000 1.014 7 L CA -1.404 53.383 54.840 -0.090 0.000 0.814 7 L CB 2.065 44.005 42.059 -0.197 0.000 1.257 7 L HN 0.415 nan 8.230 nan 0.000 0.424 8 V N 4.817 124.678 119.914 -0.088 0.000 2.407 8 V HA 0.463 4.583 4.120 0.001 0.000 0.291 8 V C -0.056 176.008 176.094 -0.050 0.000 1.018 8 V CA -0.299 61.974 62.300 -0.044 0.000 0.842 8 V CB 1.848 33.653 31.823 -0.030 0.000 0.996 8 V HN 0.509 nan 8.190 nan 0.000 0.426 9 I N 3.765 124.355 120.570 0.033 0.000 2.441 9 I HA 0.489 4.659 4.170 0.001 0.000 0.295 9 I C -1.044 175.284 176.117 0.353 0.000 0.994 9 I CA -0.413 60.963 61.300 0.126 0.000 1.144 9 I CB 2.001 40.049 38.000 0.079 0.000 1.314 9 I HN 0.480 nan 8.210 nan 0.000 0.445 10 W N 7.210 128.565 121.300 0.092 0.000 2.471 10 W HA 0.684 5.344 4.660 0.001 0.000 0.318 10 W C -0.533 176.083 176.519 0.160 0.000 1.034 10 W CA -0.921 56.474 57.345 0.084 0.000 1.224 10 W CB 1.352 30.845 29.460 0.054 0.000 1.335 10 W HN 0.196 nan 8.180 nan 0.000 0.452 11 I N 3.396 124.118 120.570 0.253 0.000 2.802 11 I HA 0.327 4.497 4.170 0.001 0.000 0.298 11 I C -0.348 175.832 176.117 0.104 0.000 1.176 11 I CA -0.879 60.509 61.300 0.146 0.000 1.025 11 I CB 1.786 39.700 38.000 -0.143 0.000 1.243 11 I HN 0.226 nan 8.210 nan 0.000 0.424 12 N N 3.346 122.107 118.700 0.101 0.000 2.453 12 N HA 0.194 4.934 4.740 0.001 0.000 0.253 12 N C 1.110 176.598 175.510 -0.036 0.000 1.252 12 N CA 1.187 54.262 53.050 0.042 0.000 0.917 12 N CB 1.513 39.970 38.487 -0.049 0.000 1.117 12 N HN 0.752 nan 8.380 nan 0.000 0.442 13 G N 1.040 109.816 108.800 -0.039 0.000 2.462 13 G HA2 -0.280 3.680 3.960 0.001 0.000 0.220 13 G HA3 -0.280 3.680 3.960 0.001 0.000 0.220 13 G C 0.793 175.687 174.900 -0.011 0.000 1.121 13 G CA 1.199 46.264 45.100 -0.058 0.000 0.758 13 G HN 0.838 nan 8.290 nan 0.000 0.559 14 D N -0.076 120.226 120.400 -0.162 0.000 2.340 14 D HA 0.042 4.682 4.640 0.001 0.000 0.220 14 D C 0.883 177.072 176.300 -0.185 0.000 1.039 14 D CA 0.273 54.141 54.000 -0.221 0.000 0.866 14 D CB 0.055 40.548 40.800 -0.512 0.000 0.913 14 D HN 0.263 nan 8.370 nan 0.000 0.523 15 K N -0.275 120.028 120.400 -0.161 0.000 2.258 15 K HA 0.560 4.880 4.320 0.001 0.000 0.236 15 K C 0.619 177.134 176.600 -0.142 0.000 1.008 15 K CA -1.056 55.153 56.287 -0.131 0.000 0.869 15 K CB 1.141 33.537 32.500 -0.173 0.000 1.171 15 K HN -0.056 nan 8.250 nan 0.000 0.447 16 G N 1.911 110.620 108.800 -0.151 0.000 2.789 16 G HA2 0.012 3.973 3.960 0.001 0.000 0.281 16 G HA3 0.012 3.973 3.960 0.001 0.000 0.281 16 G C 0.550 175.335 174.900 -0.191 0.000 0.708 16 G CA -0.031 44.943 45.100 -0.211 0.000 2.067 16 G HN 0.668 nan 8.290 nan 0.000 0.554 17 Y N -0.029 120.182 120.300 -0.148 0.000 2.395 17 Y HA 0.042 4.593 4.550 0.001 0.000 0.293 17 Y C 2.025 177.885 175.900 -0.067 0.000 1.123 17 Y CA 0.785 58.805 58.100 -0.132 0.000 1.227 17 Y CB -0.345 38.019 38.460 -0.161 0.000 1.012 17 Y HN 0.414 nan 8.280 nan 0.000 0.552 18 N N 0.612 119.187 118.700 -0.208 0.000 2.300 18 N HA -0.005 4.735 4.740 0.001 0.000 0.179 18 N C 2.138 177.628 175.510 -0.033 0.000 1.016 18 N CA 0.757 53.769 53.050 -0.063 0.000 0.876 18 N CB -0.326 38.091 38.487 -0.118 0.000 0.979 18 N HN 0.526 nan 8.380 nan 0.000 0.432 19 G N 1.237 109.995 108.800 -0.070 0.000 2.402 19 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 19 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 19 G C 1.447 176.355 174.900 0.013 0.000 1.162 19 G CA 0.325 45.408 45.100 -0.028 0.000 0.777 19 G HN 0.157 nan 8.290 nan 0.000 0.539 20 L N 1.025 122.256 121.223 0.012 0.000 2.201 20 L HA 0.230 4.570 4.340 0.001 0.000 0.212 20 L C 2.973 179.918 176.870 0.126 0.000 1.105 20 L CA 1.767 56.644 54.840 0.062 0.000 0.775 20 L CB -0.229 41.816 42.059 -0.023 0.000 0.913 20 L HN 0.218 nan 8.230 nan 0.000 0.440 21 A N -1.190 121.686 122.820 0.094 0.000 2.014 21 A HA -0.092 4.229 4.320 0.001 0.000 0.218 21 A C 2.089 179.733 177.584 0.101 0.000 1.163 21 A CA 1.187 53.282 52.037 0.097 0.000 0.652 21 A CB -0.354 18.703 19.000 0.095 0.000 0.808 21 A HN 0.416 nan 8.150 nan 0.000 0.449 22 E N -0.052 120.201 120.200 0.088 0.000 2.107 22 E HA -0.064 4.286 4.350 0.001 0.000 0.191 22 E C 2.153 178.825 176.600 0.121 0.000 0.982 22 E CA 1.131 57.581 56.400 0.085 0.000 0.809 22 E CB -0.608 29.127 29.700 0.058 0.000 0.756 22 E HN 0.384 nan 8.360 nan 0.000 0.459 23 V N 0.611 120.616 119.914 0.151 0.000 2.358 23 V HA -0.151 3.969 4.120 0.001 0.000 0.246 23 V C 2.346 178.647 176.094 0.345 0.000 1.047 23 V CA 1.870 64.294 62.300 0.208 0.000 1.035 23 V CB -1.185 30.741 31.823 0.172 0.000 0.658 23 V HN 0.314 nan 8.190 nan 0.000 0.452 24 G N -0.339 108.664 108.800 0.339 0.000 2.440 24 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 24 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 24 G C 1.681 176.705 174.900 0.207 0.000 1.154 24 G CA 0.985 46.238 45.100 0.255 0.000 0.767 24 G HN 0.465 nan 8.290 nan 0.000 0.552 25 K N -0.234 120.258 120.400 0.152 0.000 2.211 25 K HA 0.007 4.327 4.320 0.001 0.000 0.203 25 K C 2.365 179.030 176.600 0.109 0.000 1.050 25 K CA 1.017 57.369 56.287 0.109 0.000 0.945 25 K CB 0.045 32.597 32.500 0.085 0.000 0.732 25 K HN 0.167 nan 8.250 nan 0.000 0.451 26 K N 0.192 120.681 120.400 0.149 0.000 2.116 26 K HA -0.059 4.261 4.320 0.001 0.000 0.203 26 K C 1.624 178.283 176.600 0.098 0.000 1.052 26 K CA 0.877 57.261 56.287 0.163 0.000 0.952 26 K CB -0.264 32.382 32.500 0.242 0.000 0.729 26 K HN -0.001 nan 8.250 nan 0.000 0.446 27 F N 1.808 121.627 119.950 -0.218 0.000 2.102 27 F HA -0.122 4.406 4.527 0.001 0.000 0.298 27 F C 2.108 177.764 175.800 -0.240 0.000 1.105 27 F CA 1.638 59.291 58.000 -0.579 0.000 1.239 27 F CB -0.259 38.513 39.000 -0.380 0.000 0.991 27 F HN 0.116 nan 8.300 nan 0.000 0.474 28 E N 0.917 121.088 120.200 -0.049 0.000 2.070 28 E HA -0.318 4.032 4.350 0.001 0.000 0.197 28 E C 2.273 178.815 176.600 -0.096 0.000 1.004 28 E CA 1.783 58.142 56.400 -0.069 0.000 0.805 28 E CB -0.401 29.316 29.700 0.029 0.000 0.744 28 E HN 0.495 nan 8.360 nan 0.000 0.451 29 K N 0.408 120.781 120.400 -0.046 0.000 2.009 29 K HA -0.188 4.132 4.320 0.001 0.000 0.210 29 K C 1.695 178.266 176.600 -0.048 0.000 1.049 29 K CA 2.140 58.413 56.287 -0.023 0.000 0.929 29 K CB -0.056 32.457 32.500 0.021 0.000 0.714 29 K HN -0.054 nan 8.250 nan 0.000 0.440 30 D N -0.440 119.922 120.400 -0.063 0.000 2.091 30 D HA -0.086 4.555 4.640 0.001 0.000 0.199 30 D C 1.871 178.079 176.300 -0.154 0.000 0.980 30 D CA 1.790 55.756 54.000 -0.058 0.000 0.831 30 D CB -0.437 40.397 40.800 0.056 0.000 0.987 30 D HN 0.308 nan 8.370 nan 0.000 0.460 31 T N -1.564 112.787 114.554 -0.339 0.000 2.976 31 T HA 0.259 4.610 4.350 0.001 0.000 0.257 31 T C 1.683 176.226 174.700 -0.261 0.000 1.051 31 T CA 1.144 62.999 62.100 -0.408 0.000 1.141 31 T CB 0.198 68.488 68.868 -0.964 0.000 0.881 31 T HN 0.322 nan 8.240 nan 0.000 0.461 32 G N 0.951 109.619 108.800 -0.219 0.000 2.194 32 G HA2 -0.196 3.764 3.960 0.001 0.000 0.236 32 G HA3 -0.196 3.764 3.960 0.001 0.000 0.236 32 G C 0.026 174.866 174.900 -0.100 0.000 0.987 32 G CA -0.367 44.660 45.100 -0.121 0.000 0.635 32 G HN 0.469 nan 8.290 nan 0.000 0.520 33 I N 1.944 122.430 120.570 -0.141 0.000 2.352 33 I HA 0.329 4.499 4.170 0.001 0.000 0.290 33 I C 0.825 176.959 176.117 0.029 0.000 1.036 33 I CA -0.337 60.935 61.300 -0.046 0.000 1.336 33 I CB 1.363 39.355 38.000 -0.013 0.000 1.407 33 I HN 0.122 nan 8.210 nan 0.000 0.497 34 K N 5.337 125.756 120.400 0.031 0.000 2.350 34 K HA 0.375 4.696 4.320 0.001 0.000 0.279 34 K C -1.106 175.522 176.600 0.046 0.000 1.027 34 K CA -0.239 56.070 56.287 0.037 0.000 0.969 34 K CB 0.630 33.141 32.500 0.017 0.000 0.954 34 K HN 0.383 nan 8.250 nan 0.000 0.474 35 V N 3.779 123.713 119.914 0.034 0.000 2.378 35 V HA 0.222 4.342 4.120 0.001 0.000 0.288 35 V C -0.465 175.612 176.094 -0.028 0.000 1.016 35 V CA -0.755 61.520 62.300 -0.042 0.000 0.840 35 V CB 1.680 33.447 31.823 -0.092 0.000 0.994 35 V HN 0.791 nan 8.190 nan 0.000 0.431 36 T N 4.516 119.051 114.554 -0.032 0.000 2.791 36 T HA 0.487 4.838 4.350 0.001 0.000 0.288 36 T C -0.275 174.441 174.700 0.027 0.000 0.999 36 T CA -0.347 61.758 62.100 0.009 0.000 0.952 36 T CB 1.499 70.381 68.868 0.025 0.000 0.938 36 T HN 0.331 nan 8.240 nan 0.000 0.444 37 V N 4.565 124.507 119.914 0.045 0.000 2.350 37 V HA 0.418 4.539 4.120 0.001 0.000 0.276 37 V C 0.144 176.282 176.094 0.074 0.000 1.028 37 V CA -0.578 61.766 62.300 0.073 0.000 0.860 37 V CB 0.953 32.825 31.823 0.081 0.000 0.990 37 V HN 0.835 nan 8.190 nan 0.000 0.453 38 E N 2.671 122.921 120.200 0.084 0.000 2.277 38 E HA 0.611 4.961 4.350 0.001 0.000 0.266 38 E C -1.017 175.512 176.600 -0.119 0.000 0.901 38 E CA -0.840 55.533 56.400 -0.046 0.000 0.782 38 E CB 2.094 31.761 29.700 -0.055 0.000 1.228 38 E HN 0.987 nan 8.360 nan 0.000 0.424 39 H N -0.524 118.314 119.070 -0.386 0.000 2.448 39 H HA 0.394 4.950 4.556 0.001 0.000 0.237 39 H C -2.733 172.347 175.328 -0.414 0.000 1.391 39 H CA -2.258 53.543 56.048 -0.411 0.000 1.477 39 H CB -0.185 29.263 29.762 -0.523 0.000 1.520 39 H HN 0.180 nan 8.280 nan 0.000 0.502 40 P HA 0.099 nan 4.420 nan 0.000 0.274 40 P C -0.226 176.854 177.300 -0.367 0.000 1.256 40 P CA -0.371 62.390 63.100 -0.566 0.000 0.795 40 P CB 1.036 32.236 31.700 -0.833 0.000 1.038 41 D N 1.668 121.898 120.400 -0.284 0.000 2.308 41 D HA 0.039 4.679 4.640 0.001 0.000 0.251 41 D C 0.206 176.406 176.300 -0.165 0.000 1.127 41 D CA -0.064 53.832 54.000 -0.173 0.000 0.876 41 D CB 0.405 41.127 40.800 -0.130 0.000 1.176 41 D HN 0.264 nan 8.370 nan 0.000 0.446 42 K N 1.823 122.154 120.400 -0.116 0.000 3.451 42 K HA -0.192 4.129 4.320 0.001 0.000 0.273 42 K C 1.202 177.708 176.600 -0.157 0.000 0.944 42 K CA 0.159 56.375 56.287 -0.117 0.000 0.734 42 K CB -1.973 30.477 32.500 -0.083 0.000 1.437 42 K HN 0.513 nan 8.250 nan 0.000 0.454 43 L N -0.533 120.575 121.223 -0.191 0.000 2.141 43 L HA -0.094 4.246 4.340 0.001 0.000 0.209 43 L C 2.310 179.148 176.870 -0.053 0.000 1.094 43 L CA 1.820 56.568 54.840 -0.154 0.000 0.763 43 L CB -0.375 41.575 42.059 -0.183 0.000 0.908 43 L HN 0.324 nan 8.230 nan 0.000 0.437 44 E N 1.340 121.319 120.200 -0.368 0.000 2.110 44 E HA -0.274 4.076 4.350 0.001 0.000 0.193 44 E C 1.663 178.183 176.600 -0.134 0.000 0.988 44 E CA 1.998 58.085 56.400 -0.521 0.000 0.804 44 E CB -0.518 28.271 29.700 -1.518 0.000 0.745 44 E HN 0.819 nan 8.360 nan 0.000 0.458 45 E N 0.366 120.498 120.200 -0.114 0.000 2.276 45 E HA 0.063 4.413 4.350 0.001 0.000 0.193 45 E C 2.019 178.641 176.600 0.036 0.000 0.983 45 E CA 0.209 56.602 56.400 -0.010 0.000 0.861 45 E CB 0.178 29.862 29.700 -0.026 0.000 0.817 45 E HN 0.195 nan 8.360 nan 0.000 0.485 46 K N 0.178 120.605 120.400 0.045 0.000 2.228 46 K HA -0.050 4.271 4.320 0.001 0.000 0.202 46 K C 1.738 178.448 176.600 0.183 0.000 1.051 46 K CA 0.332 56.675 56.287 0.093 0.000 0.960 46 K CB -0.023 32.516 32.500 0.065 0.000 0.743 46 K HN 0.021 nan 8.250 nan 0.000 0.458 47 F N 2.763 122.760 119.950 0.078 0.000 2.043 47 F HA -0.172 4.356 4.527 0.001 0.000 0.297 47 F C -1.248 174.440 175.800 -0.186 0.000 1.121 47 F CA 1.301 59.255 58.000 -0.078 0.000 1.199 47 F CB -1.110 37.697 39.000 -0.322 0.000 0.968 47 F HN -0.023 nan 8.300 nan 0.000 0.478 48 P HA -0.204 nan 4.420 nan 0.000 0.216 48 P C 1.397 178.561 177.300 -0.227 0.000 1.150 48 P CA 2.002 64.947 63.100 -0.258 0.000 0.843 48 P CB -0.108 31.595 31.700 0.004 0.000 0.787 49 Q N -0.611 119.107 119.800 -0.137 0.000 2.020 49 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 49 Q C 2.179 178.090 176.000 -0.148 0.000 0.982 49 Q CA 1.980 57.721 55.803 -0.102 0.000 0.838 49 Q CB -1.181 27.530 28.738 -0.044 0.000 0.899 49 Q HN 0.227 nan 8.270 nan 0.000 0.423 50 V N -2.330 117.480 119.914 -0.173 0.000 2.379 50 V HA -0.027 4.093 4.120 0.001 0.000 0.245 50 V C 2.075 177.965 176.094 -0.340 0.000 1.044 50 V CA 1.523 63.705 62.300 -0.197 0.000 1.036 50 V CB -1.293 30.466 31.823 -0.107 0.000 0.664 50 V HN 0.283 nan 8.190 nan 0.000 0.453 51 A N 0.881 123.341 122.820 -0.600 0.000 1.933 51 A HA 0.031 4.351 4.320 0.001 0.000 0.218 51 A C 2.519 179.851 177.584 -0.421 0.000 1.175 51 A CA 2.408 54.020 52.037 -0.710 0.000 0.628 51 A CB -1.133 16.997 19.000 -1.450 0.000 0.814 51 A HN 1.030 nan 8.150 nan 0.000 0.444 52 A N -0.284 122.338 122.820 -0.330 0.000 1.917 52 A HA -0.128 4.192 4.320 0.001 0.000 0.219 52 A C 2.087 179.578 177.584 -0.154 0.000 1.182 52 A CA 2.307 54.222 52.037 -0.203 0.000 0.633 52 A CB -1.190 17.717 19.000 -0.154 0.000 0.819 52 A HN 0.940 nan 8.150 nan 0.000 0.448 53 T N -3.870 110.593 114.554 -0.151 0.000 3.260 53 T HA 0.454 4.805 4.350 0.001 0.000 0.254 53 T C 0.885 175.513 174.700 -0.120 0.000 0.951 53 T CA 0.682 62.714 62.100 -0.114 0.000 0.918 53 T CB -0.517 68.297 68.868 -0.090 0.000 1.098 53 T HN 1.738 nan 8.240 nan 0.000 0.563 54 G N 1.120 109.833 108.800 -0.146 0.000 2.366 54 G HA2 -0.194 3.766 3.960 0.001 0.000 0.299 54 G HA3 -0.194 3.766 3.960 0.001 0.000 0.299 54 G C -0.366 174.446 174.900 -0.148 0.000 1.020 54 G CA 0.367 45.380 45.100 -0.144 0.000 1.026 54 G HN 0.661 nan 8.290 nan 0.000 0.512 55 D N -1.431 118.855 120.400 -0.191 0.000 2.723 55 D HA 0.767 5.407 4.640 0.001 0.000 0.247 55 D C 0.989 177.130 176.300 -0.265 0.000 1.134 55 D CA 0.972 54.864 54.000 -0.180 0.000 1.099 55 D CB 0.905 41.624 40.800 -0.135 0.000 1.287 55 D HN 1.263 nan 8.370 nan 0.000 0.634 56 G N -0.225 108.415 108.800 -0.267 0.000 2.632 56 G HA2 -0.100 3.861 3.960 0.001 0.000 0.224 56 G HA3 -0.100 3.861 3.960 0.001 0.000 0.224 56 G C -2.525 172.065 174.900 -0.516 0.000 1.341 56 G CA -0.460 44.347 45.100 -0.489 0.000 0.880 56 G HN 0.490 nan 8.290 nan 0.000 0.566 57 P HA 0.426 nan 4.420 nan 0.000 0.278 57 P C -0.059 177.058 177.300 -0.306 0.000 1.266 57 P CA 0.045 62.770 63.100 -0.626 0.000 0.807 57 P CB 1.031 32.101 31.700 -1.051 0.000 1.094 58 D N -0.337 119.939 120.400 -0.207 0.000 2.120 58 D HA 0.042 4.682 4.640 0.001 0.000 0.202 58 D C 0.772 177.006 176.300 -0.110 0.000 0.972 58 D CA 1.054 54.979 54.000 -0.125 0.000 0.837 58 D CB -0.015 40.726 40.800 -0.099 0.000 0.989 58 D HN 0.384 nan 8.370 nan 0.000 0.469 59 I N -0.724 119.777 120.570 -0.115 0.000 2.646 59 I HA 0.472 4.643 4.170 0.001 0.000 0.299 59 I C -1.680 174.396 176.117 -0.067 0.000 1.036 59 I CA -1.036 60.215 61.300 -0.082 0.000 1.074 59 I CB 2.547 40.529 38.000 -0.029 0.000 1.258 59 I HN -0.170 nan 8.210 nan 0.000 0.430 60 I N 5.956 126.452 120.570 -0.122 0.000 2.545 60 I HA 0.510 4.680 4.170 0.001 0.000 0.292 60 I C -1.725 174.525 176.117 0.222 0.000 1.040 60 I CA -0.569 60.705 61.300 -0.043 0.000 1.068 60 I CB 1.629 39.226 38.000 -0.671 0.000 1.251 60 I HN 0.551 nan 8.210 nan 0.000 0.424 61 F N 7.341 127.448 119.950 0.261 0.000 2.469 61 F HA 0.640 5.167 4.527 0.001 0.000 0.332 61 F C -0.453 175.621 175.800 0.457 0.000 1.103 61 F CA -0.280 57.903 58.000 0.304 0.000 0.979 61 F CB 1.577 40.683 39.000 0.177 0.000 1.137 61 F HN 0.442 nan 8.300 nan 0.000 0.463 62 W N 1.096 122.564 121.300 0.279 0.000 3.073 62 W HA 0.522 5.183 4.660 0.001 0.000 0.347 62 W C -1.483 174.974 176.519 -0.104 0.000 1.059 62 W CA -1.283 56.144 57.345 0.136 0.000 1.075 62 W CB 1.129 30.774 29.460 0.308 0.000 1.467 62 W HN 0.705 nan 8.180 nan 0.000 0.555 63 A N 1.310 123.909 122.820 -0.369 0.000 2.445 63 A HA 0.127 4.447 4.320 0.001 0.000 0.242 63 A C 1.036 178.576 177.584 -0.072 0.000 1.075 63 A CA 1.074 52.980 52.037 -0.219 0.000 0.777 63 A CB -0.091 18.725 19.000 -0.307 0.000 1.013 63 A HN 0.859 nan 8.150 nan 0.000 0.493 64 H N 0.583 119.501 119.070 -0.254 0.000 2.457 64 H HA -0.189 4.367 4.556 0.001 0.000 0.297 64 H C 1.324 176.627 175.328 -0.043 0.000 1.092 64 H CA 1.479 57.371 56.048 -0.260 0.000 1.309 64 H CB -0.132 29.522 29.762 -0.181 0.000 1.382 64 H HN 0.783 nan 8.280 nan 0.000 0.535 65 D N 1.019 121.115 120.400 -0.507 0.000 2.158 65 D HA -0.247 4.393 4.640 0.001 0.000 0.197 65 D C 2.086 178.313 176.300 -0.121 0.000 0.995 65 D CA 1.228 55.024 54.000 -0.339 0.000 0.846 65 D CB -0.328 40.311 40.800 -0.268 0.000 0.941 65 D HN 0.364 nan 8.370 nan 0.000 0.456 66 R N -0.971 119.517 120.500 -0.021 0.000 2.153 66 R HA 0.085 4.426 4.340 0.001 0.000 0.218 66 R C 2.105 178.065 176.300 -0.567 0.000 1.072 66 R CA 0.353 56.291 56.100 -0.271 0.000 0.990 66 R CB -0.473 29.643 30.300 -0.307 0.000 0.889 66 R HN 0.083 nan 8.270 nan 0.000 0.452 67 F N -0.532 119.161 119.950 -0.428 0.000 2.126 67 F HA -0.046 4.481 4.527 0.001 0.000 0.299 67 F C 2.381 178.029 175.800 -0.253 0.000 1.096 67 F CA 1.709 59.591 58.000 -0.197 0.000 1.255 67 F CB -1.098 37.924 39.000 0.036 0.000 0.997 67 F HN 0.168 nan 8.300 nan 0.000 0.479 68 G N -0.722 107.960 108.800 -0.196 0.000 2.450 68 G HA2 -0.166 3.795 3.960 0.001 0.000 0.220 68 G HA3 -0.166 3.795 3.960 0.001 0.000 0.220 68 G C 2.011 176.520 174.900 -0.652 0.000 1.130 68 G CA 0.883 45.593 45.100 -0.651 0.000 0.760 68 G HN 0.548 nan 8.290 nan 0.000 0.557 69 G N -0.690 107.887 108.800 -0.371 0.000 2.464 69 G HA2 -0.003 3.958 3.960 0.001 0.000 0.217 69 G HA3 -0.003 3.958 3.960 0.001 0.000 0.217 69 G C 1.513 176.370 174.900 -0.072 0.000 1.138 69 G CA 0.537 45.503 45.100 -0.223 0.000 0.793 69 G HN 0.361 nan 8.290 nan 0.000 0.539 70 Y N 1.194 121.417 120.300 -0.129 0.000 2.206 70 Y HA 0.224 4.774 4.550 0.001 0.000 0.292 70 Y C 3.053 178.893 175.900 -0.099 0.000 1.123 70 Y CA -0.078 57.967 58.100 -0.092 0.000 1.142 70 Y CB -1.073 37.306 38.460 -0.134 0.000 1.006 70 Y HN 0.228 nan 8.280 nan 0.000 0.518 71 A N 0.102 122.926 122.820 0.007 0.000 1.865 71 A HA -0.279 4.041 4.320 0.001 0.000 0.217 71 A C 2.256 179.858 177.584 0.031 0.000 1.191 71 A CA 2.037 54.068 52.037 -0.010 0.000 0.623 71 A CB -0.943 17.996 19.000 -0.100 0.000 0.826 71 A HN 0.508 nan 8.150 nan 0.000 0.444 72 Q N -0.109 119.671 119.800 -0.033 0.000 2.291 72 Q HA -0.107 4.234 4.340 0.001 0.000 0.206 72 Q C 1.382 177.414 176.000 0.054 0.000 0.976 72 Q CA 1.591 57.440 55.803 0.075 0.000 0.875 72 Q CB -0.100 28.679 28.738 0.068 0.000 0.927 72 Q HN 0.611 nan 8.270 nan 0.000 0.450 73 S N -0.839 114.881 115.700 0.034 0.000 2.575 73 S HA 0.198 4.669 4.470 0.001 0.000 0.215 73 S C 0.888 175.490 174.600 0.003 0.000 0.966 73 S CA 0.464 58.675 58.200 0.019 0.000 0.911 73 S CB 0.662 63.871 63.200 0.016 0.000 0.780 73 S HN 0.627 nan 8.310 nan 0.000 0.514 74 G N 1.717 110.527 108.800 0.017 0.000 2.256 74 G HA2 -0.226 3.735 3.960 0.001 0.000 0.272 74 G HA3 -0.226 3.735 3.960 0.001 0.000 0.272 74 G C 0.388 175.273 174.900 -0.024 0.000 1.076 74 G CA 0.387 45.491 45.100 0.007 0.000 0.882 74 G HN 0.513 nan 8.290 nan 0.000 0.497 75 L N -1.599 119.611 121.223 -0.023 0.000 2.463 75 L HA 0.403 4.743 4.340 0.001 0.000 0.219 75 L C 1.474 178.344 176.870 0.001 0.000 1.088 75 L CA 0.245 55.043 54.840 -0.071 0.000 0.849 75 L CB -0.036 41.938 42.059 -0.142 0.000 1.012 75 L HN 0.224 nan 8.230 nan 0.000 0.468 76 L N 0.148 121.386 121.223 0.026 0.000 2.334 76 L HA 0.650 4.990 4.340 0.001 0.000 0.275 76 L C 0.163 177.049 176.870 0.028 0.000 1.036 76 L CA -0.591 54.261 54.840 0.022 0.000 0.807 76 L CB 1.618 43.683 42.059 0.010 0.000 1.231 76 L HN -0.073 nan 8.230 nan 0.000 0.438 77 A N 1.420 124.255 122.820 0.026 0.000 2.293 77 A HA 0.360 4.680 4.320 0.001 0.000 0.302 77 A C -0.303 177.304 177.584 0.038 0.000 1.119 77 A CA -0.463 51.590 52.037 0.027 0.000 0.823 77 A CB 0.761 19.774 19.000 0.021 0.000 1.097 77 A HN 0.765 nan 8.150 nan 0.000 0.491 78 E N 0.759 120.978 120.200 0.031 0.000 2.316 78 E HA 0.345 4.696 4.350 0.001 0.000 0.275 78 E C -0.413 176.190 176.600 0.004 0.000 1.029 78 E CA -0.293 56.122 56.400 0.026 0.000 0.871 78 E CB 0.363 30.073 29.700 0.018 0.000 1.022 78 E HN 0.550 nan 8.360 nan 0.000 0.418 79 I N 1.735 122.290 120.570 -0.025 0.000 2.396 79 I HA 0.335 4.505 4.170 0.001 0.000 0.292 79 I C 0.013 176.058 176.117 -0.120 0.000 0.999 79 I CA -0.303 60.935 61.300 -0.104 0.000 1.310 79 I CB 1.744 39.568 38.000 -0.293 0.000 1.404 79 I HN 0.361 nan 8.210 nan 0.000 0.496 80 T N 2.968 117.465 114.554 -0.095 0.000 3.514 80 T HA 0.498 4.848 4.350 0.001 0.000 0.259 80 T C -2.338 172.326 174.700 -0.061 0.000 1.466 80 T CA -1.233 60.821 62.100 -0.077 0.000 1.562 80 T CB -0.296 68.553 68.868 -0.031 0.000 0.924 80 T HN 0.585 nan 8.240 nan 0.000 0.678 81 P HA 0.335 nan 4.420 nan 0.000 0.278 81 P C -0.282 177.020 177.300 0.003 0.000 1.238 81 P CA -0.207 62.899 63.100 0.011 0.000 0.794 81 P CB 0.840 32.652 31.700 0.188 0.000 0.955 82 D N 1.510 121.948 120.400 0.062 0.000 2.377 82 D HA 0.030 4.670 4.640 0.001 0.000 0.245 82 D C 0.971 177.296 176.300 0.042 0.000 1.196 82 D CA -0.361 53.661 54.000 0.037 0.000 0.962 82 D CB 0.568 41.396 40.800 0.047 0.000 1.127 82 D HN 0.078 nan 8.370 nan 0.000 0.471 83 K N 0.541 120.940 120.400 -0.002 0.000 2.211 83 K HA -0.089 4.231 4.320 0.001 0.000 0.204 83 K C 1.834 178.443 176.600 0.015 0.000 1.047 83 K CA 1.347 57.619 56.287 -0.024 0.000 0.935 83 K CB -0.828 31.653 32.500 -0.033 0.000 0.728 83 K HN 0.580 nan 8.250 nan 0.000 0.452 84 A N 0.799 123.650 122.820 0.053 0.000 1.930 84 A HA -0.128 4.192 4.320 0.001 0.000 0.217 84 A C 2.085 179.726 177.584 0.095 0.000 1.175 84 A CA 0.986 53.060 52.037 0.061 0.000 0.627 84 A CB -0.610 18.430 19.000 0.067 0.000 0.815 84 A HN 0.276 nan 8.150 nan 0.000 0.443 85 F N 0.643 120.621 119.950 0.046 0.000 2.146 85 F HA -0.155 4.372 4.527 0.001 0.000 0.298 85 F C 2.482 178.388 175.800 0.176 0.000 1.096 85 F CA 2.062 60.127 58.000 0.108 0.000 1.275 85 F CB -0.378 38.713 39.000 0.151 0.000 1.008 85 F HN 0.291 nan 8.300 nan 0.000 0.480 86 Q N -0.022 119.860 119.800 0.137 0.000 2.096 86 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 86 Q C 1.642 177.711 176.000 0.116 0.000 0.982 86 Q CA 1.763 57.607 55.803 0.068 0.000 0.850 86 Q CB -0.362 28.188 28.738 -0.313 0.000 0.901 86 Q HN 0.403 nan 8.270 nan 0.000 0.422 87 D N 0.320 120.723 120.400 0.005 0.000 2.309 87 D HA -0.119 4.522 4.640 0.001 0.000 0.212 87 D C 1.295 177.545 176.300 -0.084 0.000 0.968 87 D CA 1.032 55.022 54.000 -0.018 0.000 0.882 87 D CB 0.006 40.792 40.800 -0.023 0.000 0.918 87 D HN 0.251 nan 8.370 nan 0.000 0.503 88 K N -0.323 119.979 120.400 -0.164 0.000 2.167 88 K HA 0.080 4.400 4.320 0.001 0.000 0.203 88 K C 0.764 177.186 176.600 -0.296 0.000 1.052 88 K CA 0.422 56.556 56.287 -0.255 0.000 0.956 88 K CB 0.362 32.631 32.500 -0.384 0.000 0.735 88 K HN 0.136 nan 8.250 nan 0.000 0.451 89 L N 0.794 121.884 121.223 -0.222 0.000 2.344 89 L HA 0.310 4.651 4.340 0.001 0.000 0.272 89 L C -0.266 176.473 176.870 -0.218 0.000 1.035 89 L CA -1.297 53.370 54.840 -0.289 0.000 0.807 89 L CB 0.460 42.281 42.059 -0.396 0.000 1.237 89 L HN -0.067 nan 8.230 nan 0.000 0.442 90 Y N 2.005 122.199 120.300 -0.177 0.000 2.610 90 Y HA 0.017 4.568 4.550 0.001 0.000 0.332 90 Y C -1.263 174.572 175.900 -0.108 0.000 1.201 90 Y CA -1.218 56.812 58.100 -0.117 0.000 1.465 90 Y CB -0.091 38.266 38.460 -0.170 0.000 1.283 90 Y HN 0.463 nan 8.280 nan 0.000 0.563 91 P HA -0.272 nan 4.420 nan 0.000 0.215 91 P C 1.522 178.970 177.300 0.246 0.000 1.157 91 P CA 1.800 65.080 63.100 0.300 0.000 0.874 91 P CB -0.250 31.611 31.700 0.269 0.000 0.790 92 F N 0.860 120.896 119.950 0.144 0.000 2.250 92 F HA -0.139 4.389 4.527 0.001 0.000 0.301 92 F C 1.914 177.730 175.800 0.027 0.000 1.077 92 F CA 1.793 59.838 58.000 0.076 0.000 1.348 92 F CB -2.451 36.570 39.000 0.034 0.000 1.040 92 F HN -0.033 nan 8.300 nan 0.000 0.509 93 T N -3.401 110.774 114.554 -0.631 0.000 2.904 93 T HA -0.176 4.174 4.350 0.001 0.000 0.267 93 T C 1.617 176.115 174.700 -0.337 0.000 1.059 93 T CA 1.081 62.836 62.100 -0.574 0.000 1.137 93 T CB -1.150 67.310 68.868 -0.680 0.000 0.879 93 T HN 0.582 nan 8.240 nan 0.000 0.467 94 W N 1.622 122.855 121.300 -0.111 0.000 2.436 94 W HA 0.115 4.775 4.660 0.001 0.000 0.284 94 W C 2.109 178.623 176.519 -0.009 0.000 1.225 94 W CA 0.092 57.413 57.345 -0.041 0.000 1.271 94 W CB 0.031 29.483 29.460 -0.014 0.000 1.114 94 W HN 0.193 nan 8.180 nan 0.000 0.559 95 D N 0.049 120.586 120.400 0.229 0.000 2.178 95 D HA -0.144 4.496 4.640 0.001 0.000 0.201 95 D C 2.179 178.562 176.300 0.138 0.000 0.980 95 D CA 1.611 55.719 54.000 0.179 0.000 0.842 95 D CB -0.601 40.306 40.800 0.179 0.000 0.948 95 D HN 0.110 nan 8.370 nan 0.000 0.472 96 A N 0.451 123.299 122.820 0.046 0.000 1.930 96 A HA -0.104 4.217 4.320 0.001 0.000 0.217 96 A C 1.984 179.623 177.584 0.092 0.000 1.175 96 A CA 1.491 53.501 52.037 -0.046 0.000 0.627 96 A CB -0.278 18.461 19.000 -0.435 0.000 0.815 96 A HN 0.223 nan 8.150 nan 0.000 0.443 97 V N -2.960 117.013 119.914 0.097 0.000 3.170 97 V HA 0.417 4.537 4.120 0.001 0.000 0.354 97 V C 0.397 176.635 176.094 0.241 0.000 1.350 97 V CA -0.214 62.187 62.300 0.168 0.000 1.244 97 V CB -0.890 30.994 31.823 0.102 0.000 1.222 97 V HN 0.391 nan 8.190 nan 0.000 0.478 98 R N 0.976 121.617 120.500 0.236 0.000 2.275 98 R HA 0.450 4.790 4.340 0.001 0.000 0.326 98 R C -1.726 174.723 176.300 0.250 0.000 0.973 98 R CA -0.715 55.512 56.100 0.213 0.000 0.854 98 R CB 0.963 31.366 30.300 0.172 0.000 1.156 98 R HN 0.528 nan 8.270 nan 0.000 0.487 99 Y N 5.027 125.394 120.300 0.112 0.000 2.338 99 Y HA 0.244 4.794 4.550 0.001 0.000 0.328 99 Y C -0.284 175.659 175.900 0.072 0.000 0.965 99 Y CA -0.619 57.540 58.100 0.098 0.000 1.208 99 Y CB 0.875 39.400 38.460 0.108 0.000 1.132 99 Y HN 0.914 nan 8.280 nan 0.000 0.469 100 N N 4.123 122.586 118.700 -0.395 0.000 2.818 100 N HA -0.235 4.505 4.740 0.001 0.000 0.250 100 N C 0.810 176.251 175.510 -0.116 0.000 1.108 100 N CA 0.650 53.502 53.050 -0.331 0.000 0.745 100 N CB -1.040 37.196 38.487 -0.419 0.000 1.104 100 N HN 1.210 nan 8.380 nan 0.000 0.557 101 G N -0.444 108.325 108.800 -0.051 0.000 2.258 101 G HA2 -0.314 3.646 3.960 0.001 0.000 0.233 101 G HA3 -0.314 3.646 3.960 0.001 0.000 0.233 101 G C -0.053 174.851 174.900 0.006 0.000 1.006 101 G CA 0.587 45.677 45.100 -0.016 0.000 0.620 101 G HN 0.364 nan 8.290 nan 0.000 0.511 102 K N 0.715 121.133 120.400 0.029 0.000 2.172 102 K HA 0.643 4.964 4.320 0.001 0.000 0.276 102 K C 0.213 176.868 176.600 0.093 0.000 1.013 102 K CA -0.647 55.669 56.287 0.048 0.000 0.913 102 K CB 1.611 34.151 32.500 0.067 0.000 1.055 102 K HN 0.192 nan 8.250 nan 0.000 0.461 103 L N 4.633 125.889 121.223 0.056 0.000 2.313 103 L HA 0.127 4.467 4.340 0.001 0.000 0.282 103 L C 0.841 177.776 176.870 0.107 0.000 1.092 103 L CA -0.269 54.626 54.840 0.090 0.000 0.831 103 L CB 0.198 42.257 42.059 -0.000 0.000 1.159 103 L HN 0.680 nan 8.230 nan 0.000 0.442 104 I N 0.393 121.070 120.570 0.179 0.000 4.018 104 I HA 0.620 4.790 4.170 0.001 0.000 0.337 104 I C 0.498 176.762 176.117 0.246 0.000 1.327 104 I CA -0.084 61.335 61.300 0.198 0.000 1.100 104 I CB 0.192 38.337 38.000 0.242 0.000 1.025 104 I HN 0.466 nan 8.210 nan 0.000 0.396 105 A N -0.510 122.436 122.820 0.211 0.000 2.567 105 A HA 0.678 4.998 4.320 0.001 0.000 0.291 105 A C -2.012 175.643 177.584 0.119 0.000 1.048 105 A CA -0.587 51.576 52.037 0.209 0.000 0.661 105 A CB 0.246 19.432 19.000 0.309 0.000 1.288 105 A HN 0.084 nan 8.150 nan 0.000 0.424 106 Y N 1.262 121.611 120.300 0.082 0.000 2.326 106 Y HA 0.494 5.044 4.550 0.001 0.000 0.337 106 Y C -1.972 173.786 175.900 -0.238 0.000 1.023 106 Y CA -1.908 56.169 58.100 -0.037 0.000 1.143 106 Y CB 1.434 39.918 38.460 0.039 0.000 1.183 106 Y HN 0.429 nan 8.280 nan 0.000 0.485 107 P HA 0.110 nan 4.420 nan 0.000 0.276 107 P C -0.044 177.126 177.300 -0.217 0.000 1.230 107 P CA 0.147 63.037 63.100 -0.351 0.000 0.776 107 P CB 1.591 32.933 31.700 -0.598 0.000 0.888 108 I N 1.337 121.832 120.570 -0.125 0.000 3.393 108 I HA 0.338 4.508 4.170 0.001 0.000 0.250 108 I C 1.084 177.191 176.117 -0.017 0.000 1.122 108 I CA 0.272 61.559 61.300 -0.021 0.000 1.484 108 I CB -0.973 37.090 38.000 0.105 0.000 1.468 108 I HN 0.329 nan 8.210 nan 0.000 0.461 109 A N 0.716 123.524 122.820 -0.020 0.000 2.587 109 A HA 0.686 5.006 4.320 0.001 0.000 0.293 109 A C -1.194 176.380 177.584 -0.017 0.000 1.087 109 A CA -0.370 51.667 52.037 -0.001 0.000 0.692 109 A CB 1.807 20.834 19.000 0.044 0.000 1.291 109 A HN -0.106 nan 8.150 nan 0.000 0.407 110 V N 1.591 121.510 119.914 0.009 0.000 2.370 110 V HA 0.430 4.551 4.120 0.001 0.000 0.279 110 V C -0.309 175.834 176.094 0.081 0.000 1.029 110 V CA -0.262 62.066 62.300 0.046 0.000 0.870 110 V CB 0.930 32.806 31.823 0.088 0.000 0.984 110 V HN 0.888 nan 8.190 nan 0.000 0.451 111 E N 3.435 123.708 120.200 0.121 0.000 2.187 111 E HA 0.813 5.164 4.350 0.001 0.000 0.268 111 E C -0.532 176.184 176.600 0.194 0.000 0.896 111 E CA -0.611 55.889 56.400 0.168 0.000 0.766 111 E CB 2.318 32.206 29.700 0.313 0.000 1.142 111 E HN 0.816 nan 8.360 nan 0.000 0.408 112 A N 3.272 126.160 122.820 0.115 0.000 2.486 112 A HA 0.514 4.834 4.320 0.001 0.000 0.300 112 A C -0.923 176.663 177.584 0.003 0.000 1.048 112 A CA -0.743 51.349 52.037 0.091 0.000 0.696 112 A CB 0.899 19.950 19.000 0.085 0.000 1.278 112 A HN 0.587 nan 8.150 nan 0.000 0.405 113 L N 1.686 122.895 121.223 -0.024 0.000 2.426 113 L HA 0.455 4.795 4.340 0.001 0.000 0.271 113 L C 0.541 177.401 176.870 -0.017 0.000 1.169 113 L CA 0.119 54.922 54.840 -0.062 0.000 0.836 113 L CB 1.243 43.228 42.059 -0.122 0.000 1.112 113 L HN 0.783 nan 8.230 nan 0.000 0.465 114 S N 2.177 117.875 115.700 -0.003 0.000 2.732 114 S HA 0.540 5.010 4.470 0.001 0.000 0.293 114 S C -1.253 173.345 174.600 -0.004 0.000 1.159 114 S CA -0.640 57.574 58.200 0.023 0.000 0.847 114 S CB 1.975 65.230 63.200 0.092 0.000 1.169 114 S HN 0.360 nan 8.310 nan 0.000 0.501 115 L N 2.546 123.765 121.223 -0.006 0.000 2.272 115 L HA 0.574 4.914 4.340 0.001 0.000 0.289 115 L C -1.408 175.503 176.870 0.068 0.000 1.032 115 L CA -0.325 54.496 54.840 -0.031 0.000 0.810 115 L CB 0.177 42.172 42.059 -0.108 0.000 1.205 115 L HN 0.634 nan 8.230 nan 0.000 0.422 116 I N 7.027 127.601 120.570 0.007 0.000 2.321 116 I HA 0.274 4.444 4.170 0.001 0.000 0.291 116 I C -0.874 175.298 176.117 0.091 0.000 0.998 116 I CA -0.716 60.571 61.300 -0.023 0.000 1.227 116 I CB 1.185 39.008 38.000 -0.295 0.000 1.368 116 I HN 0.526 nan 8.210 nan 0.000 0.466 117 Y N 4.928 125.322 120.300 0.156 0.000 2.477 117 Y HA 0.483 5.034 4.550 0.001 0.000 0.347 117 Y C -0.666 175.482 175.900 0.412 0.000 0.981 117 Y CA -1.505 56.778 58.100 0.304 0.000 1.033 117 Y CB 0.875 39.406 38.460 0.118 0.000 1.245 117 Y HN 0.440 nan 8.280 nan 0.000 0.455 118 N N 3.860 122.767 118.700 0.345 0.000 2.405 118 N HA 0.083 4.824 4.740 0.001 0.000 0.260 118 N C 0.382 175.911 175.510 0.031 0.000 1.152 118 N CA 0.089 53.155 53.050 0.026 0.000 0.948 118 N CB 0.913 39.280 38.487 -0.199 0.000 1.111 118 N HN 0.899 nan 8.380 nan 0.000 0.485 119 K N 2.227 122.563 120.400 -0.107 0.000 2.148 119 K HA -0.097 4.224 4.320 0.001 0.000 0.204 119 K C 0.404 177.014 176.600 0.017 0.000 1.050 119 K CA 0.990 57.255 56.287 -0.038 0.000 0.942 119 K CB 0.322 32.743 32.500 -0.131 0.000 0.724 119 K HN 0.521 nan 8.250 nan 0.000 0.446 120 D N 1.084 121.472 120.400 -0.019 0.000 2.123 120 D HA -0.081 4.560 4.640 0.001 0.000 0.200 120 D C 1.996 178.294 176.300 -0.003 0.000 0.976 120 D CA 0.891 54.881 54.000 -0.017 0.000 0.831 120 D CB -0.067 40.710 40.800 -0.038 0.000 0.974 120 D HN 0.107 nan 8.370 nan 0.000 0.469 121 L N -0.562 120.659 121.223 -0.004 0.000 2.131 121 L HA 0.053 4.393 4.340 0.001 0.000 0.206 121 L C 0.476 177.373 176.870 0.045 0.000 1.087 121 L CA 0.338 55.182 54.840 0.007 0.000 0.767 121 L CB 0.314 42.360 42.059 -0.022 0.000 0.917 121 L HN -0.000 nan 8.230 nan 0.000 0.441 122 L N -0.027 121.254 121.223 0.096 0.000 2.518 122 L HA 0.364 4.705 4.340 0.001 0.000 0.262 122 L C -2.191 174.800 176.870 0.201 0.000 0.982 122 L CA -1.379 53.534 54.840 0.122 0.000 0.873 122 L CB 1.390 43.523 42.059 0.124 0.000 1.198 122 L HN -0.288 nan 8.230 nan 0.000 0.427 123 P HA -0.028 nan 4.420 nan 0.000 0.216 123 P C -0.456 176.921 177.300 0.128 0.000 1.153 123 P CA 0.971 64.156 63.100 0.143 0.000 0.844 123 P CB 0.220 31.958 31.700 0.065 0.000 0.787 124 N N 0.788 119.492 118.700 0.007 0.000 2.443 124 N HA 0.250 4.990 4.740 0.001 0.000 0.269 124 N C -2.581 172.800 175.510 -0.216 0.000 0.985 124 N CA -1.406 51.580 53.050 -0.107 0.000 0.921 124 N CB 1.671 40.117 38.487 -0.069 0.000 1.195 124 N HN 0.124 nan 8.380 nan 0.000 0.492 125 P HA 0.253 nan 4.420 nan 0.000 0.275 125 P C -2.647 174.483 177.300 -0.284 0.000 1.228 125 P CA -1.093 61.716 63.100 -0.486 0.000 0.786 125 P CB 0.022 31.191 31.700 -0.885 0.000 0.927 126 P HA 0.112 nan 4.420 nan 0.000 0.267 126 P C 0.620 177.810 177.300 -0.184 0.000 1.205 126 P CA 0.003 63.002 63.100 -0.167 0.000 0.765 126 P CB 0.583 32.197 31.700 -0.144 0.000 0.828 127 K N 0.624 120.943 120.400 -0.135 0.000 2.296 127 K HA 0.050 4.371 4.320 0.001 0.000 0.200 127 K C 1.040 177.577 176.600 -0.105 0.000 1.048 127 K CA 0.953 57.168 56.287 -0.119 0.000 0.966 127 K CB -0.187 32.262 32.500 -0.086 0.000 0.754 127 K HN 0.647 nan 8.250 nan 0.000 0.466 128 T N -4.560 109.940 114.554 -0.090 0.000 2.916 128 T HA 0.306 4.657 4.350 0.001 0.000 0.292 128 T C 0.470 175.149 174.700 -0.035 0.000 1.055 128 T CA -0.912 61.167 62.100 -0.034 0.000 1.009 128 T CB 1.075 69.950 68.868 0.012 0.000 1.118 128 T HN 0.123 nan 8.240 nan 0.000 0.497 129 W N 0.834 122.102 121.300 -0.053 0.000 2.418 129 W HA 0.021 4.682 4.660 0.001 0.000 0.292 129 W C 2.413 178.944 176.519 0.018 0.000 1.213 129 W CA 0.872 58.170 57.345 -0.079 0.000 1.283 129 W CB 0.209 29.485 29.460 -0.307 0.000 1.119 129 W HN 0.833 nan 8.180 nan 0.000 0.542 130 E N 1.020 121.345 120.200 0.209 0.000 2.409 130 E HA -0.206 4.145 4.350 0.001 0.000 0.198 130 E C 1.067 177.800 176.600 0.221 0.000 1.024 130 E CA 1.394 57.954 56.400 0.268 0.000 0.861 130 E CB -0.925 28.874 29.700 0.165 0.000 0.788 130 E HN 0.637 nan 8.360 nan 0.000 0.521 131 E N 0.623 120.905 120.200 0.138 0.000 2.476 131 E HA 0.158 4.508 4.350 0.001 0.000 0.196 131 E C 1.685 178.316 176.600 0.052 0.000 1.029 131 E CA -0.164 56.279 56.400 0.070 0.000 0.896 131 E CB -0.130 29.583 29.700 0.021 0.000 1.012 131 E HN 0.209 nan 8.360 nan 0.000 0.475 132 I N 1.768 122.399 120.570 0.102 0.000 2.339 132 I HA 0.014 4.184 4.170 0.001 0.000 0.245 132 I C -1.218 174.887 176.117 -0.020 0.000 1.096 132 I CA -0.374 60.965 61.300 0.064 0.000 1.408 132 I CB -0.831 37.248 38.000 0.133 0.000 1.092 132 I HN -0.007 nan 8.210 nan 0.000 0.423 133 P HA 0.051 nan 4.420 nan 0.000 0.268 133 P C -1.188 175.907 177.300 -0.341 0.000 1.282 133 P CA 0.587 63.416 63.100 -0.451 0.000 0.880 133 P CB -0.113 31.361 31.700 -0.377 0.000 0.971 134 D N 4.147 124.362 120.400 -0.308 0.000 2.592 134 D HA 0.480 5.120 4.640 0.001 0.000 0.263 134 D C -2.851 173.499 176.300 0.083 0.000 1.132 134 D CA -2.092 51.876 54.000 -0.054 0.000 0.996 134 D CB 2.076 42.867 40.800 -0.016 0.000 1.442 134 D HN 0.051 nan 8.370 nan 0.000 0.486 144 K N -0.092 120.353 120.400 0.075 0.000 2.361 144 K HA 0.106 4.426 4.320 0.001 0.000 0.196 144 K C 1.460 178.140 176.600 0.134 0.000 1.039 144 K CA 0.831 57.174 56.287 0.092 0.000 1.001 144 K CB -0.139 32.388 32.500 0.046 0.000 0.795 144 K HN 0.669 nan 8.250 nan 0.000 0.495 145 S N 0.655 116.423 115.700 0.113 0.000 3.184 145 S HA 0.131 4.601 4.470 0.001 0.000 0.376 145 S C 0.045 174.705 174.600 0.101 0.000 1.163 145 S CA 0.105 58.360 58.200 0.092 0.000 1.314 145 S CB 0.233 63.475 63.200 0.070 0.000 0.962 145 S HN 0.358 nan 8.310 nan 0.000 0.543 146 A N 3.518 126.400 122.820 0.104 0.000 5.810 146 A HA 0.762 5.083 4.320 0.001 0.000 0.151 146 A C -0.835 176.825 177.584 0.127 0.000 0.903 146 A CA -0.421 51.680 52.037 0.108 0.000 1.207 146 A CB 0.104 19.187 19.000 0.139 0.000 2.339 146 A HN 1.580 nan 8.150 nan 0.000 1.102 147 L N -1.404 119.920 121.223 0.168 0.000 2.301 147 L HA 0.967 5.308 4.340 0.001 0.000 0.264 147 L C -0.875 176.147 176.870 0.253 0.000 1.016 147 L CA -0.737 54.226 54.840 0.205 0.000 0.821 147 L CB 1.993 44.156 42.059 0.173 0.000 1.346 147 L HN 0.736 nan 8.230 nan 0.000 0.429 148 M N 3.070 122.825 119.600 0.259 0.000 2.326 148 M HA 0.564 5.045 4.480 0.001 0.000 0.292 148 M C -1.634 174.827 176.300 0.267 0.000 1.081 148 M CA -0.397 55.016 55.300 0.189 0.000 0.919 148 M CB 2.195 34.851 32.600 0.094 0.000 1.634 148 M HN 0.735 nan 8.290 nan 0.000 0.451 149 F N 0.622 120.575 119.950 0.005 0.000 2.686 149 F HA 0.543 5.070 4.527 0.001 0.000 0.311 149 F C -0.807 174.910 175.800 -0.138 0.000 1.128 149 F CA -1.339 56.626 58.000 -0.058 0.000 0.946 149 F CB 0.771 39.815 39.000 0.075 0.000 1.336 149 F HN 0.443 nan 8.300 nan 0.000 0.457 150 N N 1.921 120.419 118.700 -0.337 0.000 2.429 150 N HA 0.123 4.864 4.740 0.001 0.000 0.271 150 N C 0.080 175.422 175.510 -0.279 0.000 1.272 150 N CA 0.189 52.971 53.050 -0.447 0.000 0.921 150 N CB 0.512 38.519 38.487 -0.801 0.000 1.128 150 N HN 0.848 nan 8.380 nan 0.000 0.481 151 L N 2.329 123.398 121.223 -0.255 0.000 2.607 151 L HA 0.107 4.448 4.340 0.001 0.000 0.228 151 L C 1.436 178.308 176.870 0.004 0.000 1.123 151 L CA 0.136 54.876 54.840 -0.165 0.000 0.890 151 L CB 0.134 42.029 42.059 -0.274 0.000 1.103 151 L HN 0.469 nan 8.230 nan 0.000 0.468 152 Q N -0.312 119.503 119.800 0.025 0.000 2.408 152 Q HA 0.139 4.479 4.340 0.001 0.000 0.205 152 Q C 0.054 176.140 176.000 0.144 0.000 0.919 152 Q CA 0.558 56.403 55.803 0.071 0.000 0.932 152 Q CB 0.612 29.376 28.738 0.044 0.000 1.058 152 Q HN 0.250 nan 8.270 nan 0.000 0.517 153 E N 1.413 121.753 120.200 0.234 0.000 2.155 153 E HA 0.193 4.543 4.350 0.001 0.000 0.264 153 E C -1.848 175.030 176.600 0.464 0.000 0.886 153 E CA -2.226 54.377 56.400 0.337 0.000 0.752 153 E CB 1.827 31.810 29.700 0.472 0.000 1.133 153 E HN -0.135 nan 8.360 nan 0.000 0.414 154 P HA -0.198 nan 4.420 nan 0.000 0.222 154 P C 1.231 178.907 177.300 0.627 0.000 1.142 154 P CA 0.938 64.341 63.100 0.505 0.000 0.788 154 P CB 0.114 32.172 31.700 0.596 0.000 0.767 155 Y N -0.281 120.179 120.300 0.268 0.000 2.333 155 Y HA -0.156 4.394 4.550 0.001 0.000 0.290 155 Y C 1.832 177.792 175.900 0.100 0.000 1.144 155 Y CA 1.466 59.629 58.100 0.104 0.000 1.228 155 Y CB -0.737 37.545 38.460 -0.297 0.000 0.985 155 Y HN -0.181 nan 8.280 nan 0.000 0.542 156 F N -1.582 118.596 119.950 0.379 0.000 2.446 156 F HA 0.002 4.530 4.527 0.001 0.000 0.292 156 F C 2.502 178.534 175.800 0.387 0.000 1.096 156 F CA 1.205 59.428 58.000 0.371 0.000 1.438 156 F CB -0.672 38.679 39.000 0.585 0.000 1.107 156 F HN 0.020 nan 8.300 nan 0.000 0.546 157 T N -2.915 112.001 114.554 0.604 0.000 3.065 157 T HA -0.128 4.223 4.350 0.001 0.000 0.252 157 T C 1.841 176.679 174.700 0.230 0.000 1.099 157 T CA -0.062 62.294 62.100 0.426 0.000 1.063 157 T CB -0.633 68.466 68.868 0.385 0.000 0.948 157 T HN 0.484 nan 8.240 nan 0.000 0.506 158 W N 3.020 124.417 121.300 0.160 0.000 2.317 158 W HA -0.082 4.578 4.660 0.001 0.000 0.318 158 W C -1.654 174.847 176.519 -0.030 0.000 1.227 158 W CA 1.522 58.919 57.345 0.087 0.000 1.269 158 W CB -1.311 28.266 29.460 0.194 0.000 1.155 158 W HN 0.267 nan 8.180 nan 0.000 0.484 159 P HA -0.239 nan 4.420 nan 0.000 0.217 159 P C 2.109 179.276 177.300 -0.221 0.000 1.151 159 P CA 1.873 64.899 63.100 -0.124 0.000 0.849 159 P CB -0.549 31.168 31.700 0.029 0.000 0.787 160 L N -1.421 119.621 121.223 -0.300 0.000 2.068 160 L HA -0.078 4.263 4.340 0.001 0.000 0.204 160 L C 2.326 178.894 176.870 -0.503 0.000 1.076 160 L CA 1.341 55.845 54.840 -0.559 0.000 0.753 160 L CB -0.481 41.053 42.059 -0.874 0.000 0.910 160 L HN -0.103 nan 8.230 nan 0.000 0.439 161 I N -0.179 120.093 120.570 -0.497 0.000 2.226 161 I HA -0.255 3.915 4.170 0.001 0.000 0.245 161 I C 2.598 178.340 176.117 -0.626 0.000 1.100 161 I CA 1.206 62.193 61.300 -0.522 0.000 1.374 161 I CB -0.347 37.353 38.000 -0.500 0.000 1.057 161 I HN 0.247 nan 8.210 nan 0.000 0.413 162 A N 0.477 122.764 122.820 -0.889 0.000 2.021 162 A HA 0.082 4.402 4.320 0.001 0.000 0.216 162 A C 2.534 179.943 177.584 -0.291 0.000 1.163 162 A CA 1.077 52.707 52.037 -0.679 0.000 0.676 162 A CB -0.546 17.950 19.000 -0.841 0.000 0.818 162 A HN 0.376 nan 8.150 nan 0.000 0.453 163 A N 0.339 123.026 122.820 -0.223 0.000 1.894 163 A HA -0.304 4.016 4.320 0.001 0.000 0.220 163 A C 1.631 179.207 177.584 -0.013 0.000 1.237 163 A CA 2.379 54.383 52.037 -0.055 0.000 0.660 163 A CB -0.675 18.344 19.000 0.032 0.000 0.835 163 A HN 0.437 nan 8.150 nan 0.000 0.461 164 D N -2.819 117.588 120.400 0.011 0.000 2.491 164 D HA 0.403 5.044 4.640 0.001 0.000 0.228 164 D C 0.817 177.102 176.300 -0.024 0.000 1.183 164 D CA 1.089 55.076 54.000 -0.022 0.000 0.827 164 D CB -0.039 40.730 40.800 -0.050 0.000 0.989 164 D HN 0.569 nan 8.370 nan 0.000 0.494 165 G N -1.202 107.585 108.800 -0.022 0.000 2.624 165 G HA2 -0.103 3.858 3.960 0.001 0.000 0.190 165 G HA3 -0.103 3.858 3.960 0.001 0.000 0.190 165 G C 0.793 175.729 174.900 0.060 0.000 1.008 165 G CA -0.275 44.845 45.100 0.033 0.000 0.731 165 G HN 0.515 nan 8.290 nan 0.000 0.478 166 G N 0.445 109.193 108.800 -0.086 0.000 2.491 166 G HA2 0.614 4.575 3.960 0.001 0.000 0.238 166 G HA3 0.614 4.575 3.960 0.001 0.000 0.238 166 G C -0.287 174.629 174.900 0.027 0.000 1.277 166 G CA 0.646 45.648 45.100 -0.162 0.000 0.851 166 G HN 1.493 nan 8.290 nan 0.000 0.573 167 Y N -1.399 118.986 120.300 0.142 0.000 2.544 167 Y HA 0.708 5.258 4.550 0.001 0.000 0.342 167 Y C 0.613 176.669 175.900 0.261 0.000 1.062 167 Y CA -0.874 57.382 58.100 0.260 0.000 1.023 167 Y CB 0.825 39.380 38.460 0.159 0.000 1.308 167 Y HN 0.675 nan 8.280 nan 0.000 0.457 168 A N 2.154 125.131 122.820 0.262 0.000 1.822 168 A HA 0.212 4.533 4.320 0.001 0.000 0.214 168 A C -0.305 176.971 177.584 -0.513 0.000 1.245 168 A CA 1.165 52.909 52.037 -0.489 0.000 0.608 168 A CB -0.562 17.968 19.000 -0.782 0.000 0.896 168 A HN 0.599 nan 8.150 nan 0.000 0.457 169 F N -0.565 119.397 119.950 0.020 0.000 2.493 169 F HA 0.441 4.968 4.527 0.001 0.000 0.329 169 F C 0.183 176.237 175.800 0.423 0.000 1.126 169 F CA -0.793 57.310 58.000 0.173 0.000 0.937 169 F CB 1.643 40.627 39.000 -0.028 0.000 1.146 169 F HN 0.124 nan 8.300 nan 0.000 0.442 170 K N 2.828 123.560 120.400 0.552 0.000 2.453 170 K HA -0.032 4.288 4.320 0.001 0.000 0.280 170 K C -1.142 175.656 176.600 0.330 0.000 1.045 170 K CA 0.110 56.542 56.287 0.243 0.000 1.059 170 K CB 0.200 32.760 32.500 0.100 0.000 0.901 170 K HN 0.595 nan 8.250 nan 0.000 0.475 171 Y N 3.568 123.922 120.300 0.091 0.000 2.327 171 Y HA 0.285 4.836 4.550 0.001 0.000 0.336 171 Y C -0.769 175.068 175.900 -0.105 0.000 1.035 171 Y CA -0.434 57.619 58.100 -0.078 0.000 1.165 171 Y CB 1.093 39.485 38.460 -0.113 0.000 1.181 171 Y HN 0.638 nan 8.280 nan 0.000 0.494 172 E N 4.216 124.086 120.200 -0.549 0.000 2.388 172 E HA 0.192 4.542 4.350 0.001 0.000 0.289 172 E C -0.577 175.745 176.600 -0.463 0.000 0.944 172 E CA -0.091 56.056 56.400 -0.422 0.000 0.792 172 E CB 0.522 30.109 29.700 -0.188 0.000 1.239 172 E HN 0.655 nan 8.360 nan 0.000 0.412 173 N N 2.707 121.164 118.700 -0.406 0.000 2.708 173 N HA -0.261 4.480 4.740 0.001 0.000 0.251 173 N C 0.795 176.120 175.510 -0.308 0.000 1.123 173 N CA 2.701 55.578 53.050 -0.287 0.000 0.739 173 N CB -1.597 36.788 38.487 -0.170 0.000 1.113 173 N HN 1.238 nan 8.380 nan 0.000 0.561 174 G N -2.807 105.683 108.800 -0.518 0.000 2.258 174 G HA2 -0.300 3.660 3.960 0.001 0.000 0.233 174 G HA3 -0.300 3.660 3.960 0.001 0.000 0.233 174 G C -0.037 174.708 174.900 -0.257 0.000 1.006 174 G CA 0.530 45.434 45.100 -0.327 0.000 0.620 174 G HN 0.622 nan 8.290 nan 0.000 0.511 175 K N -0.144 120.074 120.400 -0.303 0.000 2.095 175 K HA 0.664 4.985 4.320 0.001 0.000 0.252 175 K C -1.032 175.462 176.600 -0.177 0.000 0.977 175 K CA -0.805 55.393 56.287 -0.148 0.000 0.900 175 K CB 0.958 33.411 32.500 -0.077 0.000 1.060 175 K HN 0.147 nan 8.250 nan 0.000 0.449 176 Y N 0.755 121.107 120.300 0.086 0.000 2.369 176 Y HA 0.080 4.631 4.550 0.001 0.000 0.337 176 Y C 0.222 176.168 175.900 0.078 0.000 0.961 176 Y CA -0.708 57.473 58.100 0.136 0.000 1.186 176 Y CB 1.026 39.538 38.460 0.087 0.000 1.139 176 Y HN 0.428 nan 8.280 nan 0.000 0.494 177 D N 4.564 125.131 120.400 0.278 0.000 2.346 177 D HA 0.012 4.652 4.640 0.001 0.000 0.267 177 D C 1.208 177.707 176.300 0.332 0.000 1.320 177 D CA 0.398 54.532 54.000 0.222 0.000 0.951 177 D CB 0.508 41.415 40.800 0.177 0.000 1.079 177 D HN 0.691 nan 8.370 nan 0.000 0.509 178 I N 1.085 121.792 120.570 0.228 0.000 2.761 178 I HA -0.043 4.128 4.170 0.001 0.000 0.261 178 I C 1.451 177.761 176.117 0.321 0.000 1.198 178 I CA 0.640 62.088 61.300 0.246 0.000 1.482 178 I CB 0.065 38.073 38.000 0.013 0.000 1.100 178 I HN -0.055 nan 8.210 nan 0.000 0.445 179 K N 0.649 121.182 120.400 0.222 0.000 2.387 179 K HA 0.164 4.484 4.320 0.001 0.000 0.198 179 K C -0.180 176.524 176.600 0.174 0.000 1.022 179 K CA 0.243 56.631 56.287 0.168 0.000 1.128 179 K CB 0.151 32.721 32.500 0.116 0.000 0.853 179 K HN 0.269 nan 8.250 nan 0.000 0.523 180 D N 1.283 121.825 120.400 0.236 0.000 2.502 180 D HA 0.112 4.752 4.640 0.001 0.000 0.301 180 D C -1.061 175.421 176.300 0.304 0.000 1.202 180 D CA -0.295 53.855 54.000 0.251 0.000 0.878 180 D CB 0.606 41.552 40.800 0.243 0.000 1.062 180 D HN -0.285 nan 8.370 nan 0.000 0.499 181 V N 0.839 120.829 119.914 0.128 0.000 2.509 181 V HA 0.632 4.753 4.120 0.001 0.000 0.284 181 V C 1.336 177.286 176.094 -0.240 0.000 1.047 181 V CA -0.548 61.693 62.300 -0.098 0.000 0.952 181 V CB 1.863 33.589 31.823 -0.161 0.000 0.988 181 V HN 0.496 nan 8.190 nan 0.000 0.469 182 G N 2.308 110.701 108.800 -0.677 0.000 4.644 182 G HA2 0.348 4.308 3.960 0.001 0.000 0.307 182 G HA3 0.348 4.308 3.960 0.001 0.000 0.307 182 G C 0.578 175.145 174.900 -0.555 0.000 1.331 182 G CA 0.358 44.795 45.100 -1.104 0.000 1.059 182 G HN 0.788 nan 8.290 nan 0.000 0.590 183 V N -3.674 116.102 119.914 -0.229 0.000 3.650 183 V HA 0.209 4.329 4.120 0.001 0.000 0.271 183 V C 1.204 177.253 176.094 -0.075 0.000 1.281 183 V CA 1.050 63.308 62.300 -0.070 0.000 1.120 183 V CB 0.655 32.503 31.823 0.042 0.000 0.856 183 V HN 0.152 nan 8.190 nan 0.000 0.443 184 D N 1.283 121.627 120.400 -0.093 0.000 2.398 184 D HA 0.096 4.737 4.640 0.001 0.000 0.210 184 D C 0.858 177.129 176.300 -0.048 0.000 1.094 184 D CA 0.052 54.021 54.000 -0.053 0.000 0.839 184 D CB 0.005 40.784 40.800 -0.035 0.000 0.963 184 D HN 0.744 nan 8.370 nan 0.000 0.506 185 N N 0.129 118.785 118.700 -0.073 0.000 2.255 185 N HA 0.059 4.800 4.740 0.001 0.000 0.253 185 N C 1.072 176.569 175.510 -0.022 0.000 1.313 185 N CA 0.399 53.429 53.050 -0.034 0.000 0.912 185 N CB 0.139 38.615 38.487 -0.018 0.000 1.145 185 N HN -0.147 nan 8.380 nan 0.000 0.511 186 A N -1.324 121.493 122.820 -0.004 0.000 2.119 186 A HA 0.122 4.443 4.320 0.001 0.000 0.217 186 A C 1.936 179.520 177.584 -0.000 0.000 1.153 186 A CA 1.329 53.367 52.037 0.001 0.000 0.692 186 A CB -1.309 17.693 19.000 0.004 0.000 0.799 186 A HN 0.811 nan 8.150 nan 0.000 0.458 187 G N -0.791 108.004 108.800 -0.009 0.000 2.408 187 G HA2 0.162 4.123 3.960 0.001 0.000 0.215 187 G HA3 0.162 4.123 3.960 0.001 0.000 0.215 187 G C 1.591 176.471 174.900 -0.032 0.000 1.156 187 G CA 0.981 46.074 45.100 -0.012 0.000 0.793 187 G HN 0.660 nan 8.290 nan 0.000 0.535 188 A N 0.632 123.409 122.820 -0.072 0.000 1.970 188 A HA 0.189 4.509 4.320 0.001 0.000 0.216 188 A C 2.240 179.788 177.584 -0.060 0.000 1.170 188 A CA 1.288 53.257 52.037 -0.114 0.000 0.645 188 A CB -0.152 18.771 19.000 -0.127 0.000 0.816 188 A HN 0.259 nan 8.150 nan 0.000 0.447 189 K N -0.131 120.255 120.400 -0.023 0.000 2.148 189 K HA -0.019 4.301 4.320 0.001 0.000 0.204 189 K C 2.226 178.847 176.600 0.036 0.000 1.050 189 K CA 1.045 57.334 56.287 0.002 0.000 0.942 189 K CB -0.219 32.286 32.500 0.007 0.000 0.724 189 K HN 0.435 nan 8.250 nan 0.000 0.446 190 A N 1.123 123.988 122.820 0.075 0.000 1.897 190 A HA -0.019 4.301 4.320 0.001 0.000 0.215 190 A C 2.389 180.104 177.584 0.219 0.000 1.181 190 A CA 1.662 53.812 52.037 0.188 0.000 0.620 190 A CB -0.899 18.228 19.000 0.212 0.000 0.821 190 A HN 0.378 nan 8.150 nan 0.000 0.443 191 G N -0.072 108.770 108.800 0.069 0.000 2.421 191 G HA2 -0.139 3.821 3.960 0.001 0.000 0.216 191 G HA3 -0.139 3.821 3.960 0.001 0.000 0.216 191 G C 1.500 176.265 174.900 -0.224 0.000 1.171 191 G CA 1.240 46.178 45.100 -0.271 0.000 0.775 191 G HN 0.461 nan 8.290 nan 0.000 0.543 192 L N 0.770 121.929 121.223 -0.106 0.000 2.056 192 L HA 0.056 4.396 4.340 0.001 0.000 0.207 192 L C 2.893 179.744 176.870 -0.031 0.000 1.078 192 L CA 2.421 57.223 54.840 -0.063 0.000 0.749 192 L CB -0.921 41.118 42.059 -0.034 0.000 0.901 192 L HN 0.172 nan 8.230 nan 0.000 0.433 193 T N -0.597 113.962 114.554 0.009 0.000 2.746 193 T HA -0.221 4.129 4.350 0.001 0.000 0.267 193 T C 1.623 176.341 174.700 0.030 0.000 1.039 193 T CA 1.836 63.956 62.100 0.032 0.000 1.142 193 T CB -0.509 68.399 68.868 0.067 0.000 0.866 193 T HN 0.379 nan 8.240 nan 0.000 0.444 194 F N 1.477 121.370 119.950 -0.096 0.000 2.095 194 F HA -0.073 4.454 4.527 0.001 0.000 0.298 194 F C 1.993 177.708 175.800 -0.142 0.000 1.104 194 F CA 0.958 58.874 58.000 -0.141 0.000 1.232 194 F CB -0.518 38.242 39.000 -0.401 0.000 0.987 194 F HN 0.057 nan 8.300 nan 0.000 0.475 195 L N -0.264 120.874 121.223 -0.141 0.000 2.046 195 L HA -0.140 4.201 4.340 0.001 0.000 0.208 195 L C 2.130 178.932 176.870 -0.114 0.000 1.077 195 L CA 1.592 56.358 54.840 -0.125 0.000 0.747 195 L CB -0.789 41.232 42.059 -0.063 0.000 0.896 195 L HN 0.042 nan 8.230 nan 0.000 0.432 196 V N -0.350 119.511 119.914 -0.089 0.000 2.515 196 V HA -0.232 3.888 4.120 0.001 0.000 0.250 196 V C 2.186 178.230 176.094 -0.082 0.000 1.058 196 V CA 1.738 64.000 62.300 -0.064 0.000 1.064 196 V CB -0.823 30.978 31.823 -0.037 0.000 0.675 196 V HN 0.440 nan 8.190 nan 0.000 0.461 197 D N -0.020 120.305 120.400 -0.125 0.000 2.144 197 D HA -0.104 4.537 4.640 0.001 0.000 0.200 197 D C 2.134 178.358 176.300 -0.126 0.000 0.978 197 D CA 0.995 54.918 54.000 -0.129 0.000 0.833 197 D CB -0.108 40.602 40.800 -0.150 0.000 0.961 197 D HN 0.322 nan 8.370 nan 0.000 0.470 198 L N 0.311 121.423 121.223 -0.185 0.000 2.017 198 L HA -0.155 4.185 4.340 0.001 0.000 0.208 198 L C 2.367 179.249 176.870 0.021 0.000 1.073 198 L CA 0.843 55.661 54.840 -0.036 0.000 0.745 198 L CB -0.154 41.857 42.059 -0.080 0.000 0.894 198 L HN 0.026 nan 8.230 nan 0.000 0.432 199 I N -0.835 119.715 120.570 -0.034 0.000 2.179 199 I HA -0.284 3.886 4.170 0.001 0.000 0.242 199 I C 2.537 178.620 176.117 -0.056 0.000 1.088 199 I CA 1.081 62.356 61.300 -0.041 0.000 1.357 199 I CB -0.400 37.573 38.000 -0.045 0.000 1.051 199 I HN 0.142 nan 8.210 nan 0.000 0.409 200 K N 0.756 121.123 120.400 -0.055 0.000 2.057 200 K HA -0.096 4.224 4.320 0.001 0.000 0.207 200 K C 1.457 178.012 176.600 -0.075 0.000 1.049 200 K CA 1.198 57.453 56.287 -0.054 0.000 0.931 200 K CB -0.551 31.924 32.500 -0.041 0.000 0.714 200 K HN 0.316 nan 8.250 nan 0.000 0.440 201 N N 1.421 120.068 118.700 -0.088 0.000 2.449 201 N HA -0.033 4.707 4.740 0.001 0.000 0.191 201 N C -0.428 174.832 175.510 -0.416 0.000 1.161 201 N CA 0.184 53.138 53.050 -0.161 0.000 0.863 201 N CB 0.181 38.654 38.487 -0.023 0.000 0.980 201 N HN 0.088 nan 8.380 nan 0.000 0.458 202 K N 0.029 120.251 120.400 -0.297 0.000 3.148 202 K HA -0.206 4.114 4.320 0.001 0.000 0.267 202 K C -0.305 176.110 176.600 -0.308 0.000 0.996 202 K CA 0.528 56.665 56.287 -0.250 0.000 0.737 202 K CB -1.955 30.437 32.500 -0.180 0.000 1.308 202 K HN 0.599 nan 8.250 nan 0.000 0.470 203 H N -1.252 117.813 119.070 -0.007 0.000 2.595 203 H HA 0.297 4.853 4.556 0.001 0.000 0.265 203 H C 0.883 176.225 175.328 0.023 0.000 0.953 203 H CA 0.460 56.516 56.048 0.014 0.000 1.197 203 H CB 0.410 30.187 29.762 0.025 0.000 1.438 203 H HN 0.165 nan 8.280 nan 0.000 0.531 204 M N 0.382 120.034 119.600 0.087 0.000 2.575 204 M HA 0.301 4.782 4.480 0.001 0.000 0.284 204 M C -1.131 175.161 176.300 -0.013 0.000 1.253 204 M CA -0.905 54.419 55.300 0.041 0.000 0.861 204 M CB 2.574 35.197 32.600 0.037 0.000 1.733 204 M HN 0.041 nan 8.290 nan 0.000 0.462 205 N N 0.328 119.009 118.700 -0.031 0.000 2.417 205 N HA 0.477 5.217 4.740 0.001 0.000 0.300 205 N C 0.151 175.623 175.510 -0.063 0.000 1.102 205 N CA -0.291 52.734 53.050 -0.042 0.000 0.886 205 N CB 1.943 40.410 38.487 -0.033 0.000 1.203 205 N HN 0.804 nan 8.380 nan 0.000 0.496 206 A N 0.568 123.356 122.820 -0.055 0.000 2.119 206 A HA -0.140 4.180 4.320 0.001 0.000 0.217 206 A C 1.142 178.693 177.584 -0.056 0.000 1.153 206 A CA 1.150 53.153 52.037 -0.058 0.000 0.692 206 A CB -0.254 18.723 19.000 -0.039 0.000 0.799 206 A HN 0.738 nan 8.150 nan 0.000 0.458 207 D N -1.106 119.265 120.400 -0.048 0.000 2.339 207 D HA 0.013 4.653 4.640 0.001 0.000 0.217 207 D C -0.001 176.270 176.300 -0.050 0.000 1.050 207 D CA 0.300 54.277 54.000 -0.038 0.000 0.856 207 D CB -1.043 39.743 40.800 -0.025 0.000 0.922 207 D HN 0.100 nan 8.370 nan 0.000 0.518 208 T N 2.066 116.573 114.554 -0.079 0.000 2.829 208 T HA 0.283 4.633 4.350 0.001 0.000 0.293 208 T C -0.146 174.487 174.700 -0.111 0.000 0.970 208 T CA 0.041 62.083 62.100 -0.098 0.000 1.168 208 T CB 0.633 69.421 68.868 -0.134 0.000 0.911 208 T HN 0.383 nan 8.240 nan 0.000 0.535 209 D N 1.188 121.544 120.400 -0.074 0.000 2.654 209 D HA 0.230 4.870 4.640 0.001 0.000 0.255 209 D C 0.968 177.239 176.300 -0.049 0.000 1.101 209 D CA -1.036 52.937 54.000 -0.045 0.000 1.116 209 D CB 0.170 40.978 40.800 0.012 0.000 1.348 209 D HN 0.299 nan 8.370 nan 0.000 0.609 210 Y N 0.605 120.838 120.300 -0.111 0.000 2.040 210 Y HA -0.283 4.267 4.550 0.001 0.000 0.275 210 Y C 2.348 178.236 175.900 -0.019 0.000 1.171 210 Y CA 2.778 60.826 58.100 -0.086 0.000 1.123 210 Y CB -0.467 37.981 38.460 -0.020 0.000 0.963 210 Y HN 0.347 nan 8.280 nan 0.000 0.493 211 S N 0.399 116.189 115.700 0.150 0.000 2.356 211 S HA -0.204 4.266 4.470 0.001 0.000 0.223 211 S C 2.033 176.633 174.600 -0.001 0.000 1.032 211 S CA 1.711 59.967 58.200 0.094 0.000 1.005 211 S CB -0.599 62.680 63.200 0.131 0.000 0.867 211 S HN 0.480 nan 8.310 nan 0.000 0.449 212 I N 1.959 122.523 120.570 -0.010 0.000 2.142 212 I HA -0.234 3.936 4.170 0.001 0.000 0.240 212 I C 2.784 178.882 176.117 -0.032 0.000 1.078 212 I CA 1.249 62.539 61.300 -0.017 0.000 1.343 212 I CB -0.599 37.389 38.000 -0.019 0.000 1.046 212 I HN 0.272 nan 8.210 nan 0.000 0.405 213 A N 0.171 122.948 122.820 -0.072 0.000 1.908 213 A HA -0.281 4.039 4.320 0.001 0.000 0.218 213 A C 2.344 179.892 177.584 -0.059 0.000 1.181 213 A CA 2.089 54.086 52.037 -0.067 0.000 0.627 213 A CB -0.703 18.224 19.000 -0.121 0.000 0.818 213 A HN 0.532 nan 8.150 nan 0.000 0.445 214 E N -0.240 119.867 120.200 -0.154 0.000 2.047 214 E HA -0.098 4.252 4.350 0.001 0.000 0.191 214 E C 2.176 178.779 176.600 0.005 0.000 0.987 214 E CA 0.979 57.301 56.400 -0.130 0.000 0.799 214 E CB -0.259 29.302 29.700 -0.233 0.000 0.752 214 E HN 0.525 nan 8.360 nan 0.000 0.449 215 A N 1.446 124.268 122.820 0.003 0.000 1.877 215 A HA -0.136 4.184 4.320 0.001 0.000 0.216 215 A C 2.451 180.058 177.584 0.038 0.000 1.186 215 A CA 1.990 54.042 52.037 0.026 0.000 0.620 215 A CB -0.990 18.022 19.000 0.019 0.000 0.822 215 A HN 0.427 nan 8.150 nan 0.000 0.443 216 A N -1.187 121.659 122.820 0.044 0.000 1.873 216 A HA -0.167 4.154 4.320 0.001 0.000 0.218 216 A C 2.126 179.753 177.584 0.071 0.000 1.193 216 A CA 1.909 53.978 52.037 0.053 0.000 0.629 216 A CB -0.834 18.203 19.000 0.063 0.000 0.826 216 A HN 0.708 nan 8.150 nan 0.000 0.447 217 F N 1.014 120.948 119.950 -0.026 0.000 2.163 217 F HA -0.101 4.426 4.527 0.001 0.000 0.297 217 F C 2.034 177.811 175.800 -0.037 0.000 1.094 217 F CA 1.933 59.917 58.000 -0.027 0.000 1.290 217 F CB -0.323 38.655 39.000 -0.036 0.000 1.017 217 F HN 0.316 nan 8.300 nan 0.000 0.483 218 N N -0.260 118.518 118.700 0.130 0.000 2.396 218 N HA -0.110 4.631 4.740 0.001 0.000 0.180 218 N C 1.281 176.773 175.510 -0.030 0.000 1.028 218 N CA 0.568 53.645 53.050 0.045 0.000 0.893 218 N CB -0.049 38.482 38.487 0.073 0.000 0.967 218 N HN 0.321 nan 8.380 nan 0.000 0.440 219 K N 0.083 120.462 120.400 -0.035 0.000 2.393 219 K HA 0.094 4.415 4.320 0.001 0.000 0.193 219 K C 0.735 177.287 176.600 -0.079 0.000 1.026 219 K CA 0.192 56.455 56.287 -0.041 0.000 1.064 219 K CB 0.683 33.173 32.500 -0.018 0.000 0.833 219 K HN 0.166 nan 8.250 nan 0.000 0.521 220 G N 2.093 110.806 108.800 -0.145 0.000 2.171 220 G HA2 -0.267 3.694 3.960 0.001 0.000 0.238 220 G HA3 -0.267 3.694 3.960 0.001 0.000 0.238 220 G C 0.292 175.117 174.900 -0.124 0.000 1.039 220 G CA 0.339 45.324 45.100 -0.192 0.000 0.759 220 G HN 0.413 nan 8.290 nan 0.000 0.501 221 E N -0.675 119.475 120.200 -0.084 0.000 2.276 221 E HA 0.111 4.462 4.350 0.001 0.000 0.193 221 E C 0.813 177.408 176.600 -0.009 0.000 0.983 221 E CA 1.176 57.557 56.400 -0.033 0.000 0.861 221 E CB 0.353 30.049 29.700 -0.007 0.000 0.817 221 E HN 0.510 nan 8.360 nan 0.000 0.485 222 T N -0.562 113.989 114.554 -0.005 0.000 2.863 222 T HA 0.465 4.816 4.350 0.001 0.000 0.285 222 T C 0.442 175.170 174.700 0.045 0.000 1.009 222 T CA -0.436 61.706 62.100 0.072 0.000 0.989 222 T CB 1.891 70.858 68.868 0.165 0.000 1.004 222 T HN -0.007 nan 8.240 nan 0.000 0.455 223 A N 2.328 125.210 122.820 0.103 0.000 2.021 223 A HA 0.427 4.748 4.320 0.001 0.000 0.216 223 A C 0.676 178.478 177.584 0.365 0.000 1.163 223 A CA 0.661 52.775 52.037 0.128 0.000 0.676 223 A CB -0.178 18.886 19.000 0.106 0.000 0.818 223 A HN 0.755 nan 8.150 nan 0.000 0.453 224 M N -1.895 117.931 119.600 0.375 0.000 2.593 224 M HA 0.517 4.997 4.480 0.001 0.000 0.290 224 M C -0.644 175.793 176.300 0.228 0.000 1.244 224 M CA -0.202 55.294 55.300 0.326 0.000 0.857 224 M CB 2.691 35.377 32.600 0.142 0.000 1.738 224 M HN 0.078 nan 8.290 nan 0.000 0.461 225 T N 1.026 115.583 114.554 0.005 0.000 2.769 225 T HA 0.730 5.080 4.350 0.001 0.000 0.306 225 T C -2.078 172.564 174.700 -0.097 0.000 1.400 225 T CA -0.528 61.537 62.100 -0.059 0.000 1.007 225 T CB 1.348 70.083 68.868 -0.221 0.000 1.392 225 T HN 0.563 nan 8.240 nan 0.000 0.500 226 I N 3.678 124.245 120.570 -0.005 0.000 2.410 226 I HA 0.549 4.720 4.170 0.001 0.000 0.286 226 I C -0.154 176.067 176.117 0.172 0.000 1.009 226 I CA -0.606 60.708 61.300 0.022 0.000 1.111 226 I CB 1.566 39.526 38.000 -0.068 0.000 1.262 226 I HN 0.468 nan 8.210 nan 0.000 0.443 227 N N 2.989 121.734 118.700 0.075 0.000 3.039 227 N HA 0.537 5.277 4.740 0.001 0.000 0.257 227 N C -0.720 174.644 175.510 -0.242 0.000 1.497 227 N CA -0.381 52.717 53.050 0.080 0.000 0.861 227 N CB 2.392 40.880 38.487 0.002 0.000 1.479 227 N HN 0.591 nan 8.380 nan 0.000 0.547 228 G N -0.017 108.299 108.800 -0.805 0.000 2.535 228 G HA2 0.415 4.376 3.960 0.001 0.000 0.303 228 G HA3 0.415 4.376 3.960 0.001 0.000 0.303 228 G C -1.846 172.085 174.900 -1.614 0.000 1.237 228 G CA -0.887 43.263 45.100 -1.584 0.000 0.986 228 G HN 0.353 nan 8.290 nan 0.000 0.494 229 P HA -0.071 nan 4.420 nan 0.000 0.220 229 P C 1.344 177.851 177.300 -1.321 0.000 1.148 229 P CA 1.234 63.133 63.100 -2.001 0.000 0.803 229 P CB -0.024 30.913 31.700 -1.272 0.000 0.782 230 W N 0.097 121.088 121.300 -0.515 0.000 2.465 230 W HA 0.200 4.860 4.660 0.001 0.000 0.268 230 W C 1.889 178.329 176.519 -0.132 0.000 1.242 230 W CA 0.833 58.027 57.345 -0.252 0.000 1.248 230 W CB -1.799 27.565 29.460 -0.161 0.000 1.118 230 W HN -0.127 nan 8.180 nan 0.000 0.587 231 A N 0.687 123.286 122.820 -0.369 0.000 1.970 231 A HA -0.043 4.278 4.320 0.001 0.000 0.216 231 A C 1.677 179.274 177.584 0.020 0.000 1.170 231 A CA 1.232 53.218 52.037 -0.086 0.000 0.645 231 A CB -1.348 17.529 19.000 -0.205 0.000 0.816 231 A HN 0.391 nan 8.150 nan 0.000 0.447 232 W N 0.654 121.874 121.300 -0.132 0.000 2.305 232 W HA -0.181 4.479 4.660 0.001 0.000 0.308 232 W C 2.650 179.144 176.519 -0.043 0.000 1.226 232 W CA 0.897 58.181 57.345 -0.102 0.000 1.253 232 W CB -1.707 27.762 29.460 0.016 0.000 1.146 232 W HN 0.322 nan 8.180 nan 0.000 0.507 233 S N 0.355 116.184 115.700 0.216 0.000 2.365 233 S HA -0.204 4.266 4.470 0.001 0.000 0.225 233 S C 1.708 176.364 174.600 0.094 0.000 1.039 233 S CA 1.696 59.981 58.200 0.142 0.000 1.033 233 S CB -0.426 62.833 63.200 0.099 0.000 0.887 233 S HN 0.250 nan 8.310 nan 0.000 0.447 234 N N 1.341 120.088 118.700 0.079 0.000 2.166 234 N HA -0.010 4.730 4.740 0.001 0.000 0.186 234 N C 1.650 177.178 175.510 0.031 0.000 1.019 234 N CA 1.105 54.191 53.050 0.059 0.000 0.856 234 N CB -0.440 38.093 38.487 0.077 0.000 0.993 234 N HN 0.458 nan 8.380 nan 0.000 0.426 235 I N 0.687 121.242 120.570 -0.025 0.000 2.353 235 I HA -0.173 3.997 4.170 0.001 0.000 0.248 235 I C 1.513 177.621 176.117 -0.015 0.000 1.119 235 I CA 0.832 62.070 61.300 -0.103 0.000 1.417 235 I CB -0.248 37.472 38.000 -0.466 0.000 1.078 235 I HN -0.084 nan 8.210 nan 0.000 0.421 236 D N 1.021 121.457 120.400 0.061 0.000 2.092 236 D HA -0.190 4.450 4.640 0.001 0.000 0.193 236 D C 2.403 178.759 176.300 0.093 0.000 0.994 236 D CA 2.359 56.448 54.000 0.149 0.000 0.828 236 D CB -0.449 40.449 40.800 0.162 0.000 0.963 236 D HN 0.363 nan 8.370 nan 0.000 0.450 237 T N -1.631 112.964 114.554 0.068 0.000 2.915 237 T HA -0.110 4.241 4.350 0.001 0.000 0.269 237 T C 1.934 176.658 174.700 0.039 0.000 1.071 237 T CA 1.655 63.785 62.100 0.050 0.000 1.132 237 T CB -0.226 68.668 68.868 0.043 0.000 0.878 237 T HN 0.024 nan 8.240 nan 0.000 0.479 238 S N 2.204 117.927 115.700 0.037 0.000 2.481 238 S HA -0.060 4.411 4.470 0.001 0.000 0.231 238 S C 1.311 175.923 174.600 0.019 0.000 0.996 238 S CA 1.358 59.573 58.200 0.024 0.000 0.942 238 S CB -0.815 62.398 63.200 0.022 0.000 0.768 238 S HN 0.953 nan 8.310 nan 0.000 0.520 239 K N -0.995 119.427 120.400 0.037 0.000 3.281 239 K HA -0.127 4.193 4.320 0.001 0.000 0.295 239 K C -0.670 175.951 176.600 0.035 0.000 1.233 239 K CA 0.868 57.178 56.287 0.039 0.000 0.866 239 K CB -2.770 29.741 32.500 0.019 0.000 1.265 239 K HN 0.214 nan 8.250 nan 0.000 0.482 240 V N 1.812 121.754 119.914 0.046 0.000 2.614 240 V HA 0.055 4.175 4.120 0.001 0.000 0.291 240 V C 0.926 177.098 176.094 0.131 0.000 1.049 240 V CA -0.191 62.122 62.300 0.023 0.000 1.038 240 V CB 1.372 33.155 31.823 -0.067 0.000 0.980 240 V HN 0.444 nan 8.190 nan 0.000 0.481 241 N N 4.234 122.956 118.700 0.037 0.000 2.521 241 N HA 0.206 4.947 4.740 0.001 0.000 0.236 241 N C -1.125 174.373 175.510 -0.020 0.000 1.067 241 N CA -0.262 52.782 53.050 -0.009 0.000 0.939 241 N CB 0.449 38.900 38.487 -0.060 0.000 1.201 241 N HN 0.702 nan 8.380 nan 0.000 0.511 242 Y N 0.620 120.836 120.300 -0.141 0.000 2.549 242 Y HA 0.841 5.391 4.550 0.001 0.000 0.339 242 Y C -0.134 175.561 175.900 -0.341 0.000 1.053 242 Y CA -1.247 56.735 58.100 -0.198 0.000 1.105 242 Y CB 0.948 39.440 38.460 0.053 0.000 1.258 242 Y HN 0.191 nan 8.280 nan 0.000 0.478 243 G N 0.738 109.170 108.800 -0.614 0.000 2.563 243 G HA2 0.591 4.552 3.960 0.001 0.000 0.302 243 G HA3 0.591 4.552 3.960 0.001 0.000 0.302 243 G C -2.074 172.693 174.900 -0.222 0.000 1.301 243 G CA -1.106 43.653 45.100 -0.567 0.000 0.965 243 G HN 0.690 nan 8.290 nan 0.000 0.480 244 V N 0.277 120.115 119.914 -0.127 0.000 2.513 244 V HA 0.851 4.971 4.120 0.001 0.000 0.299 244 V C 0.399 176.538 176.094 0.075 0.000 1.035 244 V CA -0.405 61.899 62.300 0.006 0.000 0.889 244 V CB 1.383 33.138 31.823 -0.114 0.000 0.988 244 V HN 0.984 nan 8.190 nan 0.000 0.440 245 T N 1.814 116.434 114.554 0.111 0.000 2.671 245 T HA 0.530 4.881 4.350 0.001 0.000 0.300 245 T C -0.824 173.883 174.700 0.011 0.000 1.238 245 T CA -0.011 62.122 62.100 0.055 0.000 1.020 245 T CB 1.791 70.691 68.868 0.052 0.000 1.503 245 T HN 0.914 nan 8.240 nan 0.000 0.497 246 V N 1.449 121.348 119.914 -0.024 0.000 2.924 246 V HA 0.548 4.668 4.120 0.001 0.000 0.305 246 V C 0.417 176.465 176.094 -0.078 0.000 1.073 246 V CA -0.603 61.675 62.300 -0.037 0.000 1.098 246 V CB -0.176 31.625 31.823 -0.036 0.000 1.000 246 V HN 0.775 nan 8.190 nan 0.000 0.484 247 L N 4.379 125.562 121.223 -0.067 0.000 2.456 247 L HA 0.311 4.651 4.340 0.001 0.000 0.272 247 L C -1.873 174.914 176.870 -0.139 0.000 1.189 247 L CA -1.329 53.446 54.840 -0.107 0.000 0.846 247 L CB 0.320 42.366 42.059 -0.022 0.000 1.111 247 L HN 0.538 nan 8.230 nan 0.000 0.475 248 P HA 0.004 nan 4.420 nan 0.000 0.266 248 P C -0.413 176.862 177.300 -0.042 0.000 1.193 248 P CA -0.229 62.657 63.100 -0.356 0.000 0.770 248 P CB 0.335 31.487 31.700 -0.913 0.000 0.836 249 T N -0.837 113.739 114.554 0.037 0.000 2.899 249 T HA 0.504 4.855 4.350 0.001 0.000 0.284 249 T C -0.742 174.142 174.700 0.308 0.000 1.004 249 T CA -0.409 61.774 62.100 0.139 0.000 1.043 249 T CB 0.302 69.195 68.868 0.041 0.000 1.013 249 T HN 0.176 nan 8.240 nan 0.000 0.518 250 F N 2.036 122.014 119.950 0.047 0.000 2.513 250 F HA 0.498 5.026 4.527 0.001 0.000 0.358 250 F C 0.452 176.189 175.800 -0.105 0.000 1.118 250 F CA -1.484 56.468 58.000 -0.079 0.000 1.037 250 F CB 0.454 39.318 39.000 -0.228 0.000 1.276 250 F HN 0.945 nan 8.300 nan 0.000 0.446 251 K N 4.434 124.614 120.400 -0.368 0.000 3.161 251 K HA -0.168 4.153 4.320 0.001 0.000 0.270 251 K C 0.972 177.453 176.600 -0.198 0.000 1.115 251 K CA 0.807 56.865 56.287 -0.382 0.000 0.789 251 K CB -1.393 30.741 32.500 -0.610 0.000 1.256 251 K HN 1.384 nan 8.250 nan 0.000 0.492 252 G N -0.651 108.086 108.800 -0.106 0.000 2.245 252 G HA2 -0.333 3.628 3.960 0.001 0.000 0.264 252 G HA3 -0.333 3.628 3.960 0.001 0.000 0.264 252 G C -0.143 174.730 174.900 -0.045 0.000 0.985 252 G CA 0.632 45.693 45.100 -0.065 0.000 0.625 252 G HN 0.307 nan 8.290 nan 0.000 0.536 253 Q N 1.324 121.096 119.800 -0.047 0.000 2.267 253 Q HA 0.442 4.783 4.340 0.001 0.000 0.255 253 Q C -2.404 173.611 176.000 0.025 0.000 0.923 253 Q CA -1.951 53.840 55.803 -0.021 0.000 0.925 253 Q CB 1.525 30.242 28.738 -0.035 0.000 1.195 253 Q HN 0.302 nan 8.270 nan 0.000 0.417 254 P HA 0.069 nan 4.420 nan 0.000 0.272 254 P C -0.399 176.934 177.300 0.054 0.000 1.223 254 P CA -0.164 62.957 63.100 0.035 0.000 0.784 254 P CB 0.652 32.360 31.700 0.014 0.000 0.923 255 S N 1.606 117.357 115.700 0.084 0.000 2.528 255 S HA 0.147 4.617 4.470 0.001 0.000 0.277 255 S C 0.152 174.772 174.600 0.033 0.000 1.297 255 S CA -0.340 57.912 58.200 0.087 0.000 1.052 255 S CB -0.182 63.132 63.200 0.191 0.000 0.917 255 S HN 0.237 nan 8.310 nan 0.000 0.492 256 K N 4.520 124.913 120.400 -0.012 0.000 2.414 256 K HA 0.306 4.627 4.320 0.001 0.000 0.251 256 K C -2.654 173.974 176.600 0.046 0.000 1.037 256 K CA -1.801 54.492 56.287 0.011 0.000 0.980 256 K CB 1.072 33.573 32.500 0.001 0.000 1.280 256 K HN 0.379 nan 8.250 nan 0.000 0.451 257 P HA 0.110 nan 4.420 nan 0.000 0.277 257 P C -0.637 176.830 177.300 0.279 0.000 1.240 257 P CA -0.481 62.709 63.100 0.150 0.000 0.798 257 P CB 0.567 32.303 31.700 0.061 0.000 0.979 258 F N 1.558 121.655 119.950 0.244 0.000 2.472 258 F HA 0.094 4.622 4.527 0.001 0.000 0.364 258 F C 0.545 176.475 175.800 0.216 0.000 1.090 258 F CA -0.637 57.498 58.000 0.224 0.000 1.188 258 F CB 0.293 39.405 39.000 0.186 0.000 1.105 258 F HN -0.032 nan 8.300 nan 0.000 0.536 259 V N 4.843 125.034 119.914 0.462 0.000 2.432 259 V HA 0.507 4.627 4.120 0.001 0.000 0.271 259 V C 0.590 176.895 176.094 0.352 0.000 1.046 259 V CA -0.437 62.061 62.300 0.329 0.000 0.945 259 V CB 0.831 32.804 31.823 0.250 0.000 0.992 259 V HN 0.845 nan 8.190 nan 0.000 0.471 260 G N 3.694 112.683 108.800 0.315 0.000 2.416 260 G HA2 0.599 4.559 3.960 0.001 0.000 0.329 260 G HA3 0.599 4.559 3.960 0.001 0.000 0.329 260 G C -1.170 173.826 174.900 0.159 0.000 1.173 260 G CA -0.461 44.814 45.100 0.291 0.000 0.929 260 G HN 0.519 nan 8.290 nan 0.000 0.475 261 V N 3.157 123.148 119.914 0.130 0.000 2.326 261 V HA 0.215 4.335 4.120 0.001 0.000 0.281 261 V C 0.066 176.108 176.094 -0.087 0.000 1.015 261 V CA -0.758 61.491 62.300 -0.085 0.000 0.823 261 V CB 1.157 32.780 31.823 -0.332 0.000 1.009 261 V HN 0.741 nan 8.190 nan 0.000 0.436 262 L N 5.866 127.042 121.223 -0.079 0.000 2.584 262 L HA 0.291 4.632 4.340 0.001 0.000 0.272 262 L C 0.336 177.141 176.870 -0.107 0.000 1.195 262 L CA 1.402 56.196 54.840 -0.077 0.000 0.920 262 L CB 0.400 42.459 42.059 0.001 0.000 1.173 262 L HN 0.701 nan 8.230 nan 0.000 0.489 263 S N 3.570 119.142 115.700 -0.213 0.000 2.568 263 S HA 0.871 5.342 4.470 0.001 0.000 0.293 263 S C -0.635 173.786 174.600 -0.297 0.000 1.089 263 S CA -0.368 57.633 58.200 -0.332 0.000 0.945 263 S CB 1.855 64.671 63.200 -0.640 0.000 1.077 263 S HN 0.898 nan 8.310 nan 0.000 0.485 264 A N 1.608 124.258 122.820 -0.283 0.000 2.277 264 A HA 0.743 5.063 4.320 0.001 0.000 0.318 264 A C 0.299 177.940 177.584 0.095 0.000 1.339 264 A CA -0.578 51.202 52.037 -0.428 0.000 0.875 264 A CB 0.093 18.608 19.000 -0.807 0.000 1.158 264 A HN 0.875 nan 8.150 nan 0.000 0.514 265 G N 1.192 110.153 108.800 0.268 0.000 2.410 265 G HA2 0.602 4.562 3.960 0.001 0.000 0.330 265 G HA3 0.602 4.562 3.960 0.001 0.000 0.330 265 G C -0.563 174.323 174.900 -0.024 0.000 1.142 265 G CA -0.633 44.578 45.100 0.185 0.000 0.902 265 G HN 0.667 nan 8.290 nan 0.000 0.491 266 I N 1.446 122.018 120.570 0.004 0.000 2.378 266 I HA 0.164 4.334 4.170 0.001 0.000 0.291 266 I C -0.091 176.018 176.117 -0.013 0.000 0.992 266 I CA -1.031 60.265 61.300 -0.006 0.000 1.154 266 I CB 1.753 39.781 38.000 0.046 0.000 1.315 266 I HN 0.323 nan 8.210 nan 0.000 0.448 267 N N 4.026 122.720 118.700 -0.011 0.000 2.412 267 N HA 0.046 4.786 4.740 0.001 0.000 0.254 267 N C 0.711 176.216 175.510 -0.008 0.000 1.232 267 N CA 0.309 53.380 53.050 0.035 0.000 0.880 267 N CB 1.536 40.029 38.487 0.011 0.000 1.076 267 N HN 0.784 nan 8.380 nan 0.000 0.458 268 A N 2.945 125.753 122.820 -0.020 0.000 2.167 268 A HA 0.177 4.498 4.320 0.001 0.000 0.214 268 A C 1.586 179.144 177.584 -0.043 0.000 1.151 268 A CA 1.156 53.177 52.037 -0.027 0.000 0.735 268 A CB -0.216 18.768 19.000 -0.027 0.000 0.802 268 A HN 0.707 nan 8.150 nan 0.000 0.467 269 A N -0.916 121.865 122.820 -0.065 0.000 2.220 269 A HA 0.598 4.919 4.320 0.001 0.000 0.211 269 A C 1.383 178.930 177.584 -0.063 0.000 1.176 269 A CA 0.778 52.772 52.037 -0.073 0.000 0.834 269 A CB -0.711 18.225 19.000 -0.107 0.000 0.868 269 A HN 0.697 nan 8.150 nan 0.000 0.488 270 S N 1.567 117.234 115.700 -0.056 0.000 2.533 270 S HA 0.428 4.898 4.470 0.001 0.000 0.282 270 S C -0.919 173.664 174.600 -0.029 0.000 1.304 270 S CA -0.974 57.198 58.200 -0.048 0.000 1.063 270 S CB 0.056 63.230 63.200 -0.045 0.000 0.881 270 S HN 0.200 nan 8.310 nan 0.000 0.493 271 P HA 0.107 nan 4.420 nan 0.000 0.261 271 P C -0.472 176.827 177.300 -0.002 0.000 1.268 271 P CA 0.144 63.235 63.100 -0.014 0.000 0.833 271 P CB 0.209 31.898 31.700 -0.018 0.000 1.231 272 N N 0.415 119.114 118.700 -0.001 0.000 2.467 272 N HA 0.128 4.869 4.740 0.001 0.000 0.278 272 N C 1.022 176.546 175.510 0.023 0.000 1.306 272 N CA -0.259 52.801 53.050 0.016 0.000 0.905 272 N CB 0.540 39.035 38.487 0.013 0.000 1.236 272 N HN 0.158 nan 8.380 nan 0.000 0.509 273 K N 0.816 121.229 120.400 0.022 0.000 2.032 273 K HA -0.104 4.217 4.320 0.001 0.000 0.209 273 K C 1.234 177.865 176.600 0.053 0.000 1.048 273 K CA 1.105 57.411 56.287 0.032 0.000 0.927 273 K CB 0.272 32.788 32.500 0.026 0.000 0.712 273 K HN 0.093 nan 8.250 nan 0.000 0.441 274 E N 0.745 120.979 120.200 0.057 0.000 2.208 274 E HA -0.084 4.266 4.350 0.001 0.000 0.193 274 E C 2.030 178.696 176.600 0.111 0.000 0.988 274 E CA 0.674 57.119 56.400 0.075 0.000 0.828 274 E CB -0.006 29.733 29.700 0.065 0.000 0.763 274 E HN 0.298 nan 8.360 nan 0.000 0.478 275 L N 0.186 121.483 121.223 0.122 0.000 2.072 275 L HA -0.092 4.249 4.340 0.001 0.000 0.205 275 L C 2.477 179.420 176.870 0.122 0.000 1.079 275 L CA 1.046 56.010 54.840 0.208 0.000 0.752 275 L CB -0.446 41.738 42.059 0.209 0.000 0.906 275 L HN 0.038 nan 8.230 nan 0.000 0.436 276 A N 0.049 122.898 122.820 0.048 0.000 1.902 276 A HA -0.230 4.090 4.320 0.001 0.000 0.217 276 A C 2.341 179.957 177.584 0.053 0.000 1.181 276 A CA 1.707 53.751 52.037 0.012 0.000 0.623 276 A CB -0.361 18.647 19.000 0.013 0.000 0.818 276 A HN 0.286 nan 8.150 nan 0.000 0.443 277 K N -0.813 119.634 120.400 0.077 0.000 2.057 277 K HA -0.154 4.166 4.320 0.001 0.000 0.207 277 K C 2.128 178.729 176.600 0.001 0.000 1.049 277 K CA 1.488 57.819 56.287 0.072 0.000 0.931 277 K CB -0.133 32.430 32.500 0.105 0.000 0.714 277 K HN 0.635 nan 8.250 nan 0.000 0.440 278 E N -0.073 120.182 120.200 0.092 0.000 2.152 278 E HA -0.163 4.188 4.350 0.001 0.000 0.192 278 E C 1.814 178.553 176.600 0.231 0.000 0.983 278 E CA 0.621 57.130 56.400 0.182 0.000 0.818 278 E CB 0.002 29.901 29.700 0.332 0.000 0.758 278 E HN 0.192 nan 8.360 nan 0.000 0.467 279 F N 1.253 121.130 119.950 -0.122 0.000 2.075 279 F HA -0.174 4.354 4.527 0.001 0.000 0.297 279 F C 1.914 177.643 175.800 -0.118 0.000 1.113 279 F CA 1.353 59.138 58.000 -0.358 0.000 1.218 279 F CB -0.265 38.252 39.000 -0.805 0.000 0.984 279 F HN -0.057 nan 8.300 nan 0.000 0.472 280 L N 0.023 121.129 121.223 -0.195 0.000 2.017 280 L HA -0.201 4.140 4.340 0.001 0.000 0.208 280 L C 2.424 179.028 176.870 -0.443 0.000 1.073 280 L CA 1.892 56.492 54.840 -0.399 0.000 0.745 280 L CB -0.797 40.907 42.059 -0.591 0.000 0.894 280 L HN 0.201 nan 8.230 nan 0.000 0.432 281 E N -0.326 119.597 120.200 -0.462 0.000 2.122 281 E HA -0.099 4.251 4.350 0.001 0.000 0.190 281 E C 1.685 178.216 176.600 -0.115 0.000 0.977 281 E CA 0.747 56.897 56.400 -0.418 0.000 0.820 281 E CB 0.103 29.381 29.700 -0.705 0.000 0.770 281 E HN 0.494 nan 8.360 nan 0.000 0.462 282 N N -0.751 117.876 118.700 -0.122 0.000 2.415 282 N HA -0.007 4.733 4.740 0.001 0.000 0.174 282 N C 0.930 176.173 175.510 -0.446 0.000 1.048 282 N CA 0.799 53.727 53.050 -0.202 0.000 0.895 282 N CB 0.137 38.540 38.487 -0.141 0.000 1.036 282 N HN 0.192 nan 8.380 nan 0.000 0.449 283 Y N -0.054 120.117 120.300 -0.216 0.000 2.447 283 Y HA 0.243 4.794 4.550 0.001 0.000 0.286 283 Y C 1.943 177.600 175.900 -0.405 0.000 1.153 283 Y CA -0.271 57.647 58.100 -0.304 0.000 1.241 283 Y CB -0.560 37.681 38.460 -0.364 0.000 1.284 283 Y HN -0.144 nan 8.280 nan 0.000 0.520 284 L N 0.353 121.282 121.223 -0.491 0.000 1.988 284 L HA -0.044 4.296 4.340 0.001 0.000 0.207 284 L C 0.909 177.690 176.870 -0.148 0.000 1.071 284 L CA 1.813 56.448 54.840 -0.342 0.000 0.744 284 L CB -0.638 41.222 42.059 -0.331 0.000 0.893 284 L HN 0.153 nan 8.230 nan 0.000 0.433 285 L N 1.151 122.312 121.223 -0.104 0.000 2.672 285 L HA 0.161 4.501 4.340 0.001 0.000 0.238 285 L C -0.074 176.794 176.870 -0.002 0.000 1.392 285 L CA -0.098 54.741 54.840 -0.001 0.000 1.238 285 L CB -1.377 40.766 42.059 0.139 0.000 1.548 285 L HN 0.448 nan 8.230 nan 0.000 0.423 286 T N -6.334 108.180 114.554 -0.067 0.000 2.838 286 T HA 0.306 4.656 4.350 0.001 0.000 0.292 286 T C 0.517 175.130 174.700 -0.146 0.000 1.113 286 T CA -0.851 61.196 62.100 -0.089 0.000 1.008 286 T CB 1.968 70.768 68.868 -0.113 0.000 1.259 286 T HN -0.067 nan 8.240 nan 0.000 0.520 287 D N 0.453 120.758 120.400 -0.157 0.000 2.117 287 D HA -0.024 4.617 4.640 0.001 0.000 0.198 287 D C 1.809 177.849 176.300 -0.433 0.000 0.982 287 D CA 1.384 55.208 54.000 -0.293 0.000 0.828 287 D CB -0.072 40.654 40.800 -0.123 0.000 0.967 287 D HN 0.702 nan 8.370 nan 0.000 0.464 288 E N 0.287 120.344 120.200 -0.238 0.000 2.072 288 E HA -0.000 4.350 4.350 0.001 0.000 0.190 288 E C 2.179 178.680 176.600 -0.164 0.000 0.982 288 E CA 1.094 57.389 56.400 -0.176 0.000 0.803 288 E CB -0.690 28.954 29.700 -0.093 0.000 0.755 288 E HN 0.276 nan 8.360 nan 0.000 0.453 289 G N 1.064 109.773 108.800 -0.152 0.000 2.459 289 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 289 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 289 G C 1.517 176.343 174.900 -0.123 0.000 1.183 289 G CA 0.824 45.855 45.100 -0.116 0.000 0.776 289 G HN 0.160 nan 8.290 nan 0.000 0.552 290 L N -0.031 121.079 121.223 -0.188 0.000 2.141 290 L HA 0.008 4.348 4.340 0.001 0.000 0.209 290 L C 2.823 179.571 176.870 -0.204 0.000 1.094 290 L CA 0.755 55.502 54.840 -0.154 0.000 0.763 290 L CB -0.343 41.657 42.059 -0.098 0.000 0.908 290 L HN 0.213 nan 8.230 nan 0.000 0.437 291 E N 0.613 120.560 120.200 -0.421 0.000 2.110 291 E HA -0.209 4.142 4.350 0.001 0.000 0.193 291 E C 2.223 178.794 176.600 -0.049 0.000 0.988 291 E CA 1.347 57.598 56.400 -0.247 0.000 0.804 291 E CB 0.113 29.651 29.700 -0.271 0.000 0.745 291 E HN 0.449 nan 8.360 nan 0.000 0.458 292 A N 0.584 123.370 122.820 -0.057 0.000 1.877 292 A HA -0.146 4.175 4.320 0.001 0.000 0.216 292 A C 2.490 180.075 177.584 0.001 0.000 1.186 292 A CA 1.618 53.648 52.037 -0.012 0.000 0.620 292 A CB -0.611 18.387 19.000 -0.003 0.000 0.822 292 A HN 0.168 nan 8.150 nan 0.000 0.443 293 V N 0.429 120.343 119.914 -0.000 0.000 2.453 293 V HA -0.192 3.928 4.120 0.001 0.000 0.247 293 V C 2.301 178.410 176.094 0.026 0.000 1.048 293 V CA 2.097 64.397 62.300 0.001 0.000 1.049 293 V CB -1.151 30.672 31.823 -0.001 0.000 0.672 293 V HN 0.663 nan 8.190 nan 0.000 0.457 294 N N 0.306 119.050 118.700 0.073 0.000 2.244 294 N HA -0.145 4.596 4.740 0.001 0.000 0.183 294 N C 1.782 177.357 175.510 0.109 0.000 1.016 294 N CA 1.270 54.396 53.050 0.127 0.000 0.866 294 N CB -0.120 38.516 38.487 0.250 0.000 0.980 294 N HN 0.433 nan 8.380 nan 0.000 0.430 295 K N -0.095 120.354 120.400 0.082 0.000 2.057 295 K HA -0.117 4.204 4.320 0.001 0.000 0.206 295 K C 1.407 178.031 176.600 0.040 0.000 1.050 295 K CA 1.222 57.549 56.287 0.067 0.000 0.935 295 K CB -0.182 32.347 32.500 0.049 0.000 0.715 295 K HN 0.196 nan 8.250 nan 0.000 0.439 296 D N 0.795 121.198 120.400 0.004 0.000 2.106 296 D HA -0.088 4.552 4.640 0.001 0.000 0.194 296 D C -0.122 176.165 176.300 -0.021 0.000 0.988 296 D CA 1.496 55.470 54.000 -0.044 0.000 0.845 296 D CB 0.283 41.015 40.800 -0.113 0.000 0.990 296 D HN -0.075 nan 8.370 nan 0.000 0.448 297 K N -0.331 120.061 120.400 -0.013 0.000 2.578 297 K HA 0.381 4.702 4.320 0.001 0.000 0.250 297 K C -2.639 173.987 176.600 0.043 0.000 0.955 297 K CA -1.839 54.464 56.287 0.026 0.000 0.825 297 K CB 2.855 35.361 32.500 0.010 0.000 1.151 297 K HN -0.039 nan 8.250 nan 0.000 0.432 298 P HA -0.078 nan 4.420 nan 0.000 0.266 298 P C 0.029 177.313 177.300 -0.027 0.000 1.186 298 P CA 0.293 63.417 63.100 0.039 0.000 0.767 298 P CB 0.601 32.351 31.700 0.083 0.000 0.820 299 L N 1.187 122.419 121.223 0.015 0.000 2.408 299 L HA 0.263 4.603 4.340 0.001 0.000 0.215 299 L C 1.529 178.392 176.870 -0.013 0.000 1.081 299 L CA 1.100 55.958 54.840 0.030 0.000 0.840 299 L CB -0.618 41.490 42.059 0.081 0.000 1.002 299 L HN 0.766 nan 8.230 nan 0.000 0.468 300 G N -0.009 108.761 108.800 -0.050 0.000 2.501 300 G HA2 -0.126 3.834 3.960 0.001 0.000 0.213 300 G HA3 -0.126 3.834 3.960 0.001 0.000 0.213 300 G C -0.462 174.466 174.900 0.047 0.000 1.158 300 G CA -0.358 44.716 45.100 -0.043 0.000 1.079 300 G HN 0.342 nan 8.290 nan 0.000 0.586 301 A N 0.607 123.458 122.820 0.051 0.000 2.343 301 A HA 0.704 5.024 4.320 0.001 0.000 0.305 301 A C 0.841 178.457 177.584 0.054 0.000 1.308 301 A CA 0.568 52.635 52.037 0.051 0.000 0.949 301 A CB -0.144 18.886 19.000 0.051 0.000 1.148 301 A HN 2.271 nan 8.150 nan 0.000 0.545 302 V N 0.911 120.870 119.914 0.074 0.000 2.881 302 V HA 0.548 4.669 4.120 0.001 0.000 0.303 302 V C 1.220 177.392 176.094 0.131 0.000 1.070 302 V CA 0.200 62.560 62.300 0.100 0.000 1.074 302 V CB 0.655 32.578 31.823 0.166 0.000 1.012 302 V HN 1.085 nan 8.190 nan 0.000 0.482 303 A N 3.694 126.543 122.820 0.048 0.000 1.930 303 A HA 0.086 4.407 4.320 0.001 0.000 0.217 303 A C 1.284 178.848 177.584 -0.033 0.000 1.175 303 A CA 1.146 53.178 52.037 -0.009 0.000 0.627 303 A CB -0.525 18.352 19.000 -0.205 0.000 0.815 303 A HN 1.125 nan 8.150 nan 0.000 0.443 304 L N 0.966 122.163 121.223 -0.043 0.000 2.385 304 L HA 0.144 4.484 4.340 0.001 0.000 0.281 304 L C 1.156 177.964 176.870 -0.105 0.000 1.106 304 L CA -0.084 54.685 54.840 -0.118 0.000 0.856 304 L CB 0.325 42.357 42.059 -0.046 0.000 1.186 304 L HN 0.251 nan 8.230 nan 0.000 0.453 305 K N 1.969 122.152 120.400 -0.361 0.000 2.052 305 K HA -0.244 4.076 4.320 0.001 0.000 0.215 305 K C 1.984 178.553 176.600 -0.053 0.000 1.053 305 K CA 1.982 58.059 56.287 -0.351 0.000 0.934 305 K CB -0.541 31.678 32.500 -0.468 0.000 0.717 305 K HN 0.931 nan 8.250 nan 0.000 0.450 306 S N 0.786 116.467 115.700 -0.033 0.000 2.365 306 S HA -0.254 4.216 4.470 0.001 0.000 0.225 306 S C 2.116 176.789 174.600 0.121 0.000 1.039 306 S CA 1.535 59.756 58.200 0.036 0.000 1.033 306 S CB -0.787 62.427 63.200 0.023 0.000 0.887 306 S HN 0.390 nan 8.310 nan 0.000 0.447 307 Y N 2.207 122.507 120.300 -0.000 0.000 2.420 307 Y HA 0.208 4.758 4.550 0.001 0.000 0.292 307 Y C 2.417 178.351 175.900 0.056 0.000 1.119 307 Y CA 1.066 59.180 58.100 0.023 0.000 1.229 307 Y CB -0.417 38.053 38.460 0.016 0.000 1.026 307 Y HN 0.295 nan 8.280 nan 0.000 0.554 308 E N 0.864 121.094 120.200 0.050 0.000 2.106 308 E HA -0.172 4.178 4.350 0.001 0.000 0.192 308 E C 1.822 178.434 176.600 0.021 0.000 0.984 308 E CA 1.752 58.178 56.400 0.042 0.000 0.806 308 E CB -0.186 29.678 29.700 0.273 0.000 0.750 308 E HN 0.603 nan 8.360 nan 0.000 0.458 309 E N 0.043 120.277 120.200 0.056 0.000 2.160 309 E HA -0.203 4.147 4.350 0.001 0.000 0.195 309 E C 1.930 178.528 176.600 -0.003 0.000 0.991 309 E CA 1.367 57.794 56.400 0.044 0.000 0.810 309 E CB -0.065 29.668 29.700 0.055 0.000 0.742 309 E HN 0.447 nan 8.360 nan 0.000 0.466 310 E N 0.221 120.396 120.200 -0.041 0.000 2.112 310 E HA -0.119 4.231 4.350 0.001 0.000 0.190 310 E C 1.827 178.358 176.600 -0.115 0.000 0.979 310 E CA 0.423 56.788 56.400 -0.059 0.000 0.814 310 E CB 0.078 29.757 29.700 -0.034 0.000 0.762 310 E HN 0.061 nan 8.360 nan 0.000 0.460 311 L N 0.659 121.752 121.223 -0.217 0.000 2.291 311 L HA 0.015 4.355 4.340 0.001 0.000 0.214 311 L C 2.116 178.936 176.870 -0.083 0.000 1.120 311 L CA 1.030 55.747 54.840 -0.205 0.000 0.799 311 L CB -0.453 41.388 42.059 -0.363 0.000 0.925 311 L HN 0.068 nan 8.230 nan 0.000 0.446 312 A N -0.192 122.596 122.820 -0.053 0.000 2.067 312 A HA -0.175 4.145 4.320 0.001 0.000 0.219 312 A C 2.087 179.659 177.584 -0.021 0.000 1.158 312 A CA 1.366 53.390 52.037 -0.021 0.000 0.661 312 A CB -0.444 18.555 19.000 -0.002 0.000 0.801 312 A HN 0.570 nan 8.150 nan 0.000 0.452 313 K N -0.017 120.366 120.400 -0.028 0.000 2.400 313 K HA 0.023 4.343 4.320 0.001 0.000 0.194 313 K C 0.082 176.658 176.600 -0.040 0.000 1.033 313 K CA 0.240 56.510 56.287 -0.029 0.000 1.021 313 K CB -0.137 32.348 32.500 -0.024 0.000 0.808 313 K HN 0.386 nan 8.250 nan 0.000 0.505 314 D N 2.649 123.023 120.400 -0.043 0.000 2.371 314 D HA 0.034 4.674 4.640 0.001 0.000 0.256 314 D C -1.650 174.604 176.300 -0.076 0.000 1.193 314 D CA -1.790 52.172 54.000 -0.062 0.000 0.881 314 D CB 1.539 42.311 40.800 -0.046 0.000 1.143 314 D HN -0.114 nan 8.370 nan 0.000 0.473 315 P HA -0.141 nan 4.420 nan 0.000 0.216 315 P C 1.178 178.394 177.300 -0.139 0.000 1.153 315 P CA 1.245 64.275 63.100 -0.116 0.000 0.858 315 P CB 0.188 31.806 31.700 -0.138 0.000 0.789 316 R N -0.943 119.411 120.500 -0.242 0.000 2.115 316 R HA -0.039 4.301 4.340 0.001 0.000 0.230 316 R C 2.153 178.412 176.300 -0.067 0.000 1.111 316 R CA 0.977 56.858 56.100 -0.365 0.000 0.976 316 R CB -0.675 29.028 30.300 -0.996 0.000 0.870 316 R HN 0.210 nan 8.270 nan 0.000 0.445 317 I N 0.639 121.233 120.570 0.040 0.000 2.353 317 I HA -0.107 4.064 4.170 0.001 0.000 0.248 317 I C 2.528 178.696 176.117 0.084 0.000 1.119 317 I CA 0.989 62.388 61.300 0.165 0.000 1.417 317 I CB -1.366 36.705 38.000 0.119 0.000 1.078 317 I HN 0.105 nan 8.210 nan 0.000 0.421 318 A N 1.429 124.263 122.820 0.023 0.000 1.892 318 A HA -0.207 4.114 4.320 0.001 0.000 0.218 318 A C 2.581 180.174 177.584 0.015 0.000 1.188 318 A CA 2.459 54.499 52.037 0.005 0.000 0.631 318 A CB -0.876 18.112 19.000 -0.019 0.000 0.822 318 A HN 0.419 nan 8.150 nan 0.000 0.447 319 A N -1.420 121.411 122.820 0.019 0.000 1.930 319 A HA -0.052 4.269 4.320 0.001 0.000 0.217 319 A C 2.282 179.905 177.584 0.065 0.000 1.175 319 A CA 2.220 54.276 52.037 0.030 0.000 0.627 319 A CB -1.202 17.811 19.000 0.022 0.000 0.815 319 A HN 0.449 nan 8.150 nan 0.000 0.443 320 T N 0.045 114.668 114.554 0.115 0.000 2.746 320 T HA -0.148 4.203 4.350 0.001 0.000 0.267 320 T C 1.942 176.687 174.700 0.074 0.000 1.039 320 T CA 1.806 63.982 62.100 0.126 0.000 1.142 320 T CB -0.298 68.685 68.868 0.192 0.000 0.866 320 T HN 0.457 nan 8.240 nan 0.000 0.444 321 M N 0.557 120.190 119.600 0.056 0.000 2.132 321 M HA -0.054 4.427 4.480 0.001 0.000 0.263 321 M C 2.542 178.846 176.300 0.007 0.000 1.065 321 M CA 1.326 56.640 55.300 0.024 0.000 1.122 321 M CB -0.250 32.354 32.600 0.006 0.000 1.365 321 M HN 0.093 nan 8.290 nan 0.000 0.411 322 E N 0.419 120.624 120.200 0.008 0.000 2.110 322 E HA -0.154 4.196 4.350 0.001 0.000 0.193 322 E C 1.652 178.256 176.600 0.007 0.000 0.988 322 E CA 1.013 57.413 56.400 -0.001 0.000 0.804 322 E CB -0.291 29.407 29.700 -0.004 0.000 0.745 322 E HN 0.520 nan 8.360 nan 0.000 0.458 323 N N 0.454 119.166 118.700 0.020 0.000 2.216 323 N HA -0.095 4.645 4.740 0.001 0.000 0.183 323 N C 1.757 177.291 175.510 0.041 0.000 1.017 323 N CA 1.046 54.114 53.050 0.028 0.000 0.861 323 N CB -0.113 38.394 38.487 0.033 0.000 0.986 323 N HN 0.091 nan 8.380 nan 0.000 0.428 324 A N 1.789 124.635 122.820 0.044 0.000 1.873 324 A HA -0.201 4.120 4.320 0.001 0.000 0.215 324 A C 2.093 179.695 177.584 0.029 0.000 1.186 324 A CA 1.545 53.615 52.037 0.055 0.000 0.616 324 A CB -0.616 18.418 19.000 0.056 0.000 0.823 324 A HN 0.526 nan 8.150 nan 0.000 0.442 325 Q N -0.554 119.242 119.800 -0.007 0.000 2.488 325 Q HA 0.051 4.391 4.340 0.001 0.000 0.211 325 Q C 1.202 177.197 176.000 -0.008 0.000 0.967 325 Q CA 1.432 57.216 55.803 -0.032 0.000 0.926 325 Q CB -0.154 28.548 28.738 -0.059 0.000 0.992 325 Q HN 0.590 nan 8.270 nan 0.000 0.506 326 K N 0.220 120.627 120.400 0.012 0.000 2.358 326 K HA 0.231 4.551 4.320 0.001 0.000 0.200 326 K C 0.503 177.128 176.600 0.042 0.000 1.030 326 K CA 0.228 56.526 56.287 0.019 0.000 1.097 326 K CB 1.101 33.610 32.500 0.014 0.000 0.862 326 K HN 0.284 nan 8.250 nan 0.000 0.534 327 G N 0.696 109.535 108.800 0.065 0.000 2.795 327 G HA2 0.302 4.263 3.960 0.001 0.000 0.267 327 G HA3 0.302 4.263 3.960 0.001 0.000 0.267 327 G C -1.339 173.644 174.900 0.139 0.000 1.362 327 G CA -0.271 44.895 45.100 0.110 0.000 1.048 327 G HN 0.021 nan 8.290 nan 0.000 0.547 328 E N -0.825 119.511 120.200 0.226 0.000 2.256 328 E HA 0.346 4.696 4.350 0.001 0.000 0.268 328 E C -1.157 175.682 176.600 0.398 0.000 0.877 328 E CA -0.824 55.739 56.400 0.272 0.000 0.757 328 E CB 2.621 32.499 29.700 0.296 0.000 1.183 328 E HN 0.295 nan 8.360 nan 0.000 0.418 329 I N 4.100 124.838 120.570 0.279 0.000 2.710 329 I HA -0.012 4.158 4.170 0.001 0.000 0.286 329 I C 0.209 176.477 176.117 0.251 0.000 1.181 329 I CA 0.498 61.964 61.300 0.277 0.000 1.430 329 I CB 0.384 38.503 38.000 0.198 0.000 1.367 329 I HN 0.590 nan 8.210 nan 0.000 0.577 330 M N 8.981 128.643 119.600 0.102 0.000 2.248 330 M HA 0.255 4.735 4.480 0.001 0.000 0.337 330 M C -2.085 174.045 176.300 -0.284 0.000 1.121 330 M CA -1.443 53.578 55.300 -0.465 0.000 1.155 330 M CB -0.178 31.988 32.600 -0.723 0.000 1.514 330 M HN 0.379 nan 8.290 nan 0.000 0.452 331 P HA 0.064 nan 4.420 nan 0.000 0.272 331 P C -0.302 176.783 177.300 -0.359 0.000 1.223 331 P CA -0.144 62.650 63.100 -0.511 0.000 0.784 331 P CB 0.365 31.444 31.700 -1.035 0.000 0.923 332 N N 2.089 120.694 118.700 -0.159 0.000 2.220 332 N HA 0.009 4.749 4.740 0.001 0.000 0.195 332 N C 0.624 176.063 175.510 -0.118 0.000 1.123 332 N CA -0.134 52.848 53.050 -0.113 0.000 0.874 332 N CB -0.564 37.970 38.487 0.078 0.000 0.995 332 N HN 0.453 nan 8.380 nan 0.000 0.498 333 I N -0.988 119.516 120.570 -0.110 0.000 3.205 333 I HA 0.086 4.256 4.170 0.001 0.000 0.287 333 I C -1.287 174.721 176.117 -0.180 0.000 1.266 333 I CA -1.069 60.181 61.300 -0.083 0.000 1.378 333 I CB -0.092 37.809 38.000 -0.165 0.000 1.347 333 I HN -0.214 nan 8.210 nan 0.000 0.603 334 P HA -0.077 nan 4.420 nan 0.000 0.237 334 P C 0.709 177.947 177.300 -0.103 0.000 1.178 334 P CA 1.062 64.089 63.100 -0.122 0.000 0.766 334 P CB 0.123 31.784 31.700 -0.065 0.000 0.876 335 Q N -1.614 118.083 119.800 -0.172 0.000 2.360 335 Q HA 0.201 4.541 4.340 0.001 0.000 0.202 335 Q C 1.901 177.915 176.000 0.024 0.000 0.915 335 Q CA 0.474 56.205 55.803 -0.120 0.000 0.943 335 Q CB -0.370 28.192 28.738 -0.294 0.000 1.064 335 Q HN 0.155 nan 8.270 nan 0.000 0.511 336 M N -0.565 119.008 119.600 -0.045 0.000 2.236 336 M HA -0.058 4.422 4.480 0.001 0.000 0.266 336 M C 1.882 178.252 176.300 0.117 0.000 1.070 336 M CA 1.220 56.523 55.300 0.005 0.000 1.137 336 M CB -0.703 31.832 32.600 -0.110 0.000 1.378 336 M HN 0.254 nan 8.290 nan 0.000 0.426 337 S N 1.298 117.060 115.700 0.104 0.000 2.353 337 S HA -0.132 4.339 4.470 0.001 0.000 0.222 337 S C 2.096 176.759 174.600 0.104 0.000 1.035 337 S CA 1.501 59.791 58.200 0.150 0.000 1.025 337 S CB -0.882 62.369 63.200 0.085 0.000 0.902 337 S HN 0.478 nan 8.310 nan 0.000 0.440 338 A N 0.831 123.620 122.820 -0.052 0.000 2.014 338 A HA 0.172 4.493 4.320 0.001 0.000 0.218 338 A C 1.888 179.140 177.584 -0.552 0.000 1.163 338 A CA 1.059 52.789 52.037 -0.512 0.000 0.652 338 A CB -0.880 17.921 19.000 -0.332 0.000 0.808 338 A HN 0.522 nan 8.150 nan 0.000 0.449 339 F N -0.653 119.113 119.950 -0.307 0.000 2.075 339 F HA -0.173 4.354 4.527 0.001 0.000 0.297 339 F C 1.969 177.594 175.800 -0.293 0.000 1.113 339 F CA 1.704 59.495 58.000 -0.349 0.000 1.218 339 F CB -0.561 38.201 39.000 -0.397 0.000 0.984 339 F HN 0.385 nan 8.300 nan 0.000 0.472 340 W N -0.339 120.852 121.300 -0.182 0.000 2.363 340 W HA -0.248 4.412 4.660 0.001 0.000 0.296 340 W C 2.561 179.031 176.519 -0.082 0.000 1.212 340 W CA 1.352 58.599 57.345 -0.163 0.000 1.260 340 W CB -0.882 28.599 29.460 0.036 0.000 1.131 340 W HN 0.368 nan 8.180 nan 0.000 0.530 341 Y N -0.261 120.135 120.300 0.161 0.000 2.200 341 Y HA 0.019 4.569 4.550 0.001 0.000 0.290 341 Y C 2.113 178.032 175.900 0.033 0.000 1.137 341 Y CA 0.770 58.928 58.100 0.097 0.000 1.163 341 Y CB -1.727 36.782 38.460 0.081 0.000 0.988 341 Y HN -0.108 nan 8.280 nan 0.000 0.518 342 A N 1.210 124.041 122.820 0.018 0.000 1.877 342 A HA -0.116 4.204 4.320 0.001 0.000 0.216 342 A C 2.367 179.929 177.584 -0.036 0.000 1.186 342 A CA 2.606 54.646 52.037 0.006 0.000 0.620 342 A CB -1.329 17.564 19.000 -0.178 0.000 0.822 342 A HN 0.371 nan 8.150 nan 0.000 0.443 343 V N 0.153 119.956 119.914 -0.185 0.000 2.358 343 V HA -0.238 3.882 4.120 0.001 0.000 0.246 343 V C 2.635 178.777 176.094 0.080 0.000 1.047 343 V CA 2.198 64.437 62.300 -0.102 0.000 1.035 343 V CB -0.898 30.752 31.823 -0.288 0.000 0.658 343 V HN 0.666 nan 8.190 nan 0.000 0.452 344 R N 0.212 120.800 120.500 0.146 0.000 2.080 344 R HA -0.186 4.155 4.340 0.001 0.000 0.236 344 R C 2.374 178.751 176.300 0.127 0.000 1.137 344 R CA 2.313 58.517 56.100 0.174 0.000 0.943 344 R CB -0.603 29.815 30.300 0.197 0.000 0.846 344 R HN 0.547 nan 8.270 nan 0.000 0.431 345 T N 0.860 115.489 114.554 0.125 0.000 2.684 345 T HA -0.133 4.218 4.350 0.001 0.000 0.267 345 T C 1.887 176.630 174.700 0.072 0.000 1.036 345 T CA 1.442 63.599 62.100 0.095 0.000 1.148 345 T CB -0.409 68.524 68.868 0.109 0.000 0.863 345 T HN 0.483 nan 8.240 nan 0.000 0.436 346 A N 1.855 124.715 122.820 0.067 0.000 1.865 346 A HA -0.101 4.219 4.320 0.001 0.000 0.217 346 A C 2.723 180.337 177.584 0.051 0.000 1.191 346 A CA 2.232 54.298 52.037 0.048 0.000 0.623 346 A CB -1.267 17.753 19.000 0.033 0.000 0.826 346 A HN 0.484 nan 8.150 nan 0.000 0.444 347 V N -1.484 118.473 119.914 0.072 0.000 2.295 347 V HA -0.249 3.871 4.120 0.001 0.000 0.246 347 V C 2.306 178.432 176.094 0.053 0.000 1.049 347 V CA 2.027 64.371 62.300 0.073 0.000 1.024 347 V CB -1.087 30.806 31.823 0.117 0.000 0.648 347 V HN 0.487 nan 8.190 nan 0.000 0.447 348 I N 0.893 121.497 120.570 0.058 0.000 2.208 348 I HA -0.199 3.971 4.170 0.001 0.000 0.245 348 I C 2.698 178.830 176.117 0.026 0.000 1.097 348 I CA 2.022 63.346 61.300 0.040 0.000 1.363 348 I CB -0.616 37.412 38.000 0.047 0.000 1.051 348 I HN 0.372 nan 8.210 nan 0.000 0.413 349 N N 1.149 119.866 118.700 0.029 0.000 2.058 349 N HA -0.135 4.605 4.740 0.001 0.000 0.191 349 N C 1.910 177.427 175.510 0.013 0.000 1.037 349 N CA 1.772 54.834 53.050 0.020 0.000 0.848 349 N CB -0.513 37.989 38.487 0.024 0.000 1.021 349 N HN 0.333 nan 8.380 nan 0.000 0.422 350 A N 0.626 123.455 122.820 0.014 0.000 1.940 350 A HA -0.024 4.296 4.320 0.001 0.000 0.219 350 A C 2.262 179.845 177.584 -0.001 0.000 1.176 350 A CA 2.111 54.153 52.037 0.007 0.000 0.631 350 A CB -0.801 18.205 19.000 0.010 0.000 0.814 350 A HN 0.350 nan 8.150 nan 0.000 0.446 351 A N -0.264 122.555 122.820 -0.001 0.000 1.970 351 A HA 0.049 4.370 4.320 0.001 0.000 0.216 351 A C 2.353 179.928 177.584 -0.015 0.000 1.170 351 A CA 1.883 53.912 52.037 -0.013 0.000 0.645 351 A CB -0.582 18.409 19.000 -0.015 0.000 0.816 351 A HN 0.990 nan 8.150 nan 0.000 0.447 352 S N -2.091 113.604 115.700 -0.008 0.000 2.548 352 S HA 0.386 4.856 4.470 0.001 0.000 0.215 352 S C 1.327 175.922 174.600 -0.007 0.000 0.976 352 S CA 1.091 59.286 58.200 -0.008 0.000 0.908 352 S CB -0.101 63.097 63.200 -0.003 0.000 0.781 352 S HN 1.888 nan 8.310 nan 0.000 0.519 353 G N 1.277 110.073 108.800 -0.005 0.000 2.132 353 G HA2 -0.263 3.697 3.960 0.001 0.000 0.228 353 G HA3 -0.263 3.697 3.960 0.001 0.000 0.228 353 G C 0.727 175.627 174.900 -0.001 0.000 1.000 353 G CA 0.287 45.384 45.100 -0.004 0.000 0.693 353 G HN 0.473 nan 8.290 nan 0.000 0.515 354 R N 0.276 120.778 120.500 0.002 0.000 2.075 354 R HA 0.136 4.477 4.340 0.001 0.000 0.232 354 R C 1.645 177.949 176.300 0.006 0.000 1.126 354 R CA 2.213 58.315 56.100 0.004 0.000 0.963 354 R CB -0.019 30.285 30.300 0.007 0.000 0.858 354 R HN 0.813 nan 8.270 nan 0.000 0.435 355 Q N -1.725 118.080 119.800 0.007 0.000 2.590 355 Q HA 0.305 4.645 4.340 0.001 0.000 0.295 355 Q C -0.967 175.037 176.000 0.007 0.000 0.973 355 Q CA -0.882 54.926 55.803 0.008 0.000 0.768 355 Q CB 1.391 30.136 28.738 0.011 0.000 1.479 355 Q HN 0.052 nan 8.270 nan 0.000 0.419 356 T N -2.273 112.285 114.554 0.007 0.000 2.754 356 T HA 0.255 4.605 4.350 0.001 0.000 0.286 356 T C 1.387 176.092 174.700 0.008 0.000 0.997 356 T CA -0.129 61.975 62.100 0.006 0.000 0.982 356 T CB 0.671 69.543 68.868 0.007 0.000 1.027 356 T HN 0.414 nan 8.240 nan 0.000 0.529 357 V N 1.550 121.468 119.914 0.007 0.000 2.287 357 V HA -0.163 3.958 4.120 0.001 0.000 0.248 357 V C 2.394 178.492 176.094 0.008 0.000 1.053 357 V CA 2.383 64.687 62.300 0.007 0.000 1.027 357 V CB -1.169 30.658 31.823 0.008 0.000 0.646 357 V HN 0.896 nan 8.190 nan 0.000 0.447 358 D N -0.197 120.208 120.400 0.009 0.000 2.117 358 D HA -0.148 4.492 4.640 0.001 0.000 0.198 358 D C 2.164 178.469 176.300 0.010 0.000 0.982 358 D CA 1.322 55.327 54.000 0.009 0.000 0.828 358 D CB -0.193 40.613 40.800 0.010 0.000 0.967 358 D HN 0.543 nan 8.370 nan 0.000 0.464 359 E N 0.707 120.914 120.200 0.011 0.000 2.031 359 E HA -0.150 4.200 4.350 0.001 0.000 0.193 359 E C 2.179 178.789 176.600 0.015 0.000 0.994 359 E CA 1.003 57.411 56.400 0.013 0.000 0.800 359 E CB -0.165 29.542 29.700 0.013 0.000 0.752 359 E HN 0.248 nan 8.360 nan 0.000 0.447 360 A N 1.590 124.419 122.820 0.015 0.000 1.842 360 A HA -0.229 4.092 4.320 0.001 0.000 0.217 360 A C 2.266 179.860 177.584 0.017 0.000 1.206 360 A CA 1.533 53.582 52.037 0.019 0.000 0.630 360 A CB -1.060 17.951 19.000 0.018 0.000 0.839 360 A HN 0.164 nan 8.150 nan 0.000 0.447 361 L N -0.592 120.637 121.223 0.010 0.000 2.081 361 L HA -0.247 4.093 4.340 0.001 0.000 0.212 361 L C 2.717 179.588 176.870 0.002 0.000 1.080 361 L CA 1.996 56.837 54.840 0.003 0.000 0.754 361 L CB -0.566 41.490 42.059 -0.004 0.000 0.893 361 L HN 0.508 nan 8.230 nan 0.000 0.433 362 K N 0.346 120.750 120.400 0.007 0.000 2.057 362 K HA -0.224 4.096 4.320 0.001 0.000 0.207 362 K C 1.588 178.199 176.600 0.018 0.000 1.049 362 K CA 2.069 58.362 56.287 0.010 0.000 0.931 362 K CB -0.034 32.474 32.500 0.013 0.000 0.714 362 K HN 0.236 nan 8.250 nan 0.000 0.440 363 D N 0.132 120.546 120.400 0.023 0.000 2.117 363 D HA -0.094 4.547 4.640 0.001 0.000 0.198 363 D C 1.731 178.056 176.300 0.042 0.000 0.982 363 D CA 1.340 55.361 54.000 0.036 0.000 0.828 363 D CB -0.124 40.699 40.800 0.039 0.000 0.967 363 D HN 0.328 nan 8.370 nan 0.000 0.464 364 A N 0.499 123.335 122.820 0.027 0.000 1.851 364 A HA -0.282 4.038 4.320 0.001 0.000 0.216 364 A C 2.156 179.737 177.584 -0.005 0.000 1.195 364 A CA 2.169 54.210 52.037 0.007 0.000 0.622 364 A CB -0.972 18.016 19.000 -0.020 0.000 0.831 364 A HN 0.213 nan 8.150 nan 0.000 0.444 365 Q N -0.615 119.181 119.800 -0.006 0.000 2.029 365 Q HA -0.187 4.153 4.340 0.001 0.000 0.209 365 Q C 2.077 178.087 176.000 0.016 0.000 0.999 365 Q CA 3.001 58.800 55.803 -0.007 0.000 0.857 365 Q CB -0.870 27.863 28.738 -0.008 0.000 0.926 365 Q HN 0.590 nan 8.270 nan 0.000 0.415 366 T N 0.310 114.881 114.554 0.028 0.000 2.720 366 T HA -0.156 4.195 4.350 0.001 0.000 0.268 366 T C 1.706 176.441 174.700 0.058 0.000 1.037 366 T CA 1.570 63.695 62.100 0.043 0.000 1.144 366 T CB -0.208 68.685 68.868 0.042 0.000 0.864 366 T HN 0.303 nan 8.240 nan 0.000 0.444 367 R N -0.007 120.534 120.500 0.068 0.000 2.148 367 R HA 0.154 4.494 4.340 0.001 0.000 0.223 367 R C 2.279 178.615 176.300 0.060 0.000 1.088 367 R CA 0.775 56.936 56.100 0.102 0.000 0.985 367 R CB -0.233 30.177 30.300 0.183 0.000 0.880 367 R HN 0.444 nan 8.270 nan 0.000 0.451 368 I N -0.165 120.420 120.570 0.024 0.000 2.480 368 I HA -0.113 4.057 4.170 0.001 0.000 0.251 368 I C 1.559 177.734 176.117 0.096 0.000 1.124 368 I CA 0.990 62.310 61.300 0.034 0.000 1.444 368 I CB -0.053 37.951 38.000 0.006 0.000 1.098 368 I HN 0.059 nan 8.210 nan 0.000 0.428 369 T N -1.146 113.455 114.554 0.078 0.000 3.327 369 T HA 0.321 4.672 4.350 0.001 0.000 0.241 369 T C 0.047 174.794 174.700 0.079 0.000 0.907 369 T CA -0.369 61.785 62.100 0.090 0.000 0.931 369 T CB -0.148 68.764 68.868 0.074 0.000 1.112 369 T HN -0.072 nan 8.240 nan 0.000 0.589 370 K N 0.000 120.449 120.400 0.082 0.000 2.780 370 K HA 0.000 4.320 4.320 0.001 0.000 0.191 370 K CA 0.000 56.333 56.287 0.076 0.000 0.838 370 K CB 0.000 32.547 32.500 0.078 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543